============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 2 1.040 -57.205 104.632 60.625 -99.200 -91.000 TRP6 2 1.020 -57.732 104.383 62.898 -99.200 -91.000 HIS 15 0.900 -50.471 104.328 72.680 -99.200 -91.000 HIS 18 0.900 -54.020 101.056 72.080 -99.200 -91.000 PHE 56 1.000 -49.489 104.851 58.243 -99.200 -91.000 PHE 75 1.000 -36.491 102.294 76.202 -99.200 -91.000 HIS 90 0.900 -44.931 102.802 47.421 -99.200 -91.000 TRP 100 1.040 -29.954 112.909 74.902 -99.200 -91.000 TRP6 100 1.020 -31.777 114.085 75.824 -99.200 -91.000 TYR 108 0.840 -41.092 94.987 70.593 -99.200 -91.000 HIS 150 0.900 -30.540 95.262 66.232 -99.200 -91.000 HIS 200 0.900 -25.825 96.899 48.405 -99.200 -91.000 HIS 218 0.900 -30.658 81.351 51.716 -99.200 -91.000 PHE 249 1.000 -37.519 98.259 83.733 -99.200 -91.000 PHE 254 1.000 -32.270 93.824 72.657 -99.200 -91.000 TRP 261 1.040 -17.545 94.749 61.653 -99.200 -91.000 TRP6 261 1.020 -17.748 93.872 59.473 -99.200 -91.000 TYR 262 0.840 -14.569 88.538 64.568 -99.200 -91.000 HIS 306 0.900 -4.916 95.116 54.499 -99.200 -91.000 PHE 318 1.000 -11.667 67.128 71.051 -99.200 -91.000 HIS 334 0.900 -11.595 85.233 45.616 -99.200 -91.000 TYR 342 0.840 -5.570 83.226 64.265 -99.200 -91.000 TRP 389 1.040 -5.339 76.204 51.132 -99.200 -91.000 TRP6 389 1.020 -4.072 74.719 52.442 -99.200 -91.000 TRP 406 1.040 -1.793 72.801 49.865 -99.200 -91.000 TRP6 406 1.020 -0.567 71.438 51.344 -99.200 -91.000 PHE 427 1.000 6.023 69.730 47.074 -99.200 -91.000 PHE 436 1.000 15.530 72.229 49.324 -99.200 -91.000 PHE 450 1.000 2.439 63.959 46.592 -99.200 -91.000 PHE 455 1.000 14.596 74.979 42.222 -99.200 -91.000 HIS 474 0.900 0.112 58.291 46.488 -99.200 -91.000 TRP 477 1.040 4.723 67.163 35.088 -99.200 -91.000 TRP6 477 1.020 5.013 69.456 35.569 -99.200 -91.000 PHE 504 1.000 5.595 58.199 46.100 -99.200 -91.000 TYR 518 0.840 24.354 65.697 32.472 -99.200 -91.000 TYR 520 0.840 18.049 65.128 36.260 -99.200 -91.000 TRP 530 1.040 9.575 56.024 46.203 -99.200 -91.000 TRP6 530 1.020 9.123 54.470 44.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dabA1 ASP 1 HA -0.32 -0.04 0.27 -0.75 4.63 3.79 1dabA1 ASP 1 HB2 -0.18 -0.12 0.23 -0.04 2.71 2.60 1dabA1 ASP 1 HB3 -0.73 0.13 0.12 -0.04 2.70 2.18 1dabA1 TRP 2 H 0.12 0.41 0.10 -0.55 7.97 8.05 1dabA1 TRP 2 HA 0.02 0.16 0.69 -0.75 4.62 4.73 1dabA1 TRP 2 HB2 0.06 -0.09 0.21 -0.04 3.23 3.37 1dabA1 TRP 2 HB3 0.05 0.03 0.11 -0.04 3.23 3.38 1dabA1 TRP 2 HD1 0.05 0.11 -0.02 -0.04 7.22 7.32 1dabA1 TRP 2 HE1 0.07 -0.08 -0.29 -0.04 10.20 9.85 1dabA1 TRP 2 HE3 0.05 0.03 -0.02 -0.04 7.59 7.61 1dabA1 TRP 2 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.32 1dabA1 TRP 2 HZ3 0.04 0.01 0.01 -0.04 7.13 7.15 1dabA1 TRP 2 HH2 0.04 0.01 -0.06 -0.04 7.19 7.13 1dabA1 ASN 3 H 0.09 0.23 -0.03 -0.55 8.53 8.27 1dabA1 ASN 3 HA 0.07 -0.02 0.99 -0.75 4.76 5.05 1dabA1 ASN 3 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 1dabA1 ASN 3 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 1dabA1 ASN 3 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1dabA1 ASN 3 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1dabA1 ASN 4 H 0.01 0.63 0.17 -0.55 8.53 8.79 1dabA1 ASN 4 HA 0.01 0.45 0.38 -0.75 4.76 4.84 1dabA1 ASN 4 HB2 0.01 -0.03 -0.37 -0.04 2.88 2.46 1dabA1 ASN 4 HB3 0.01 -0.05 0.28 -0.04 2.79 2.99 1dabA1 ASN 4 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.98 1dabA1 ASN 4 HD22 0.00 -0.02 0.01 -0.04 7.74 7.68 1dabA1 GLN 5 H 0.06 0.03 -0.28 -0.55 8.47 7.73 1dabA1 GLN 5 HA 0.05 0.19 0.87 -0.75 4.36 4.71 1dabA1 GLN 5 HB2 0.13 -0.05 -0.18 -0.04 2.15 2.01 1dabA1 GLN 5 HB3 0.09 -0.01 -0.05 -0.04 2.02 2.02 1dabA1 GLN 5 HG2 0.07 0.02 -0.10 -0.04 2.40 2.35 1dabA1 GLN 5 HG3 0.10 0.23 -0.38 -0.04 2.39 2.30 1dabA1 GLN 5 HE21 0.12 0.14 0.08 -0.04 6.97 7.27 1dabA1 GLN 5 HE22 0.09 -0.03 -0.02 -0.04 7.69 7.69 1dabA1 SER 6 H 0.05 0.20 0.17 -0.55 8.46 8.33 1dabA1 SER 6 HA 0.04 0.23 1.14 -0.75 4.49 5.15 1dabA1 SER 6 HB2 0.03 -0.03 0.19 -0.04 3.95 4.09 1dabA1 SER 6 HB3 0.03 0.01 -0.06 -0.04 3.93 3.87 1dabA1 ILE 7 H 0.04 0.77 0.34 -0.55 8.25 8.86 1dabA1 ILE 7 HA 0.04 0.13 0.92 -0.75 4.18 4.52 1dabA1 ILE 7 HB 0.01 -0.06 0.22 -0.04 1.89 2.02 1dabA1 ILE 7 HG12 0.09 0.04 -0.07 -0.04 1.49 1.50 1dabA1 ILE 7 HG13 0.07 -0.10 -0.29 -0.04 1.21 0.86 1dabA1 ILE 7 HG23 0.02 0.04 -0.02 -0.04 0.93 0.92 1dabA1 ILE 7 HD13 0.02 0.03 -0.09 -0.04 0.88 0.80 1dabA1 VAL 8 H 0.02 0.26 0.17 -0.55 8.24 8.14 1dabA1 VAL 8 HA 0.01 0.35 1.10 -0.75 4.13 4.83 1dabA1 VAL 8 HB 0.01 -0.04 0.15 -0.04 2.12 2.21 1dabA1 VAL 8 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 1dabA1 VAL 8 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 1dabA1 LYS 9 H -0.00 0.69 0.42 -0.55 8.42 8.98 1dabA1 LYS 9 HA 0.00 0.18 1.05 -0.75 4.32 4.79 1dabA1 LYS 9 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 1dabA1 LYS 9 HB3 -0.02 -0.11 0.10 -0.04 1.79 1.72 1dabA1 LYS 9 HG2 -0.00 -0.08 -0.31 -0.04 1.46 1.02 1dabA1 LYS 9 HG3 -0.00 0.21 -0.43 -0.04 1.46 1.20 1dabA1 LYS 9 HD2 0.01 0.09 -0.09 -0.04 1.69 1.66 1dabA1 LYS 9 HD3 0.02 -0.08 -0.24 -0.04 1.68 1.34 1dabA1 LYS 9 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1dabA1 LYS 9 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1dabA1 THR 10 H -0.01 0.03 0.22 -0.55 8.28 7.97 1dabA1 THR 10 HA -0.01 0.11 1.00 -0.75 4.39 4.73 1dabA1 THR 10 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 1dabA1 THR 10 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1dabA1 GLY 11 H -0.02 -0.01 0.16 -0.55 8.43 8.02 1dabA1 GLY 11 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1dabA1 GLY 11 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 1dabA1 GLU 12 H -0.02 0.07 0.15 -0.55 8.60 8.25 1dabA1 GLU 12 HA -0.03 -0.08 0.40 -0.75 4.29 3.83 1dabA1 GLU 12 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.15 1dabA1 GLU 12 HB3 -0.02 0.02 0.04 -0.04 1.99 1.98 1dabA1 GLU 12 HG2 -0.02 0.10 -0.03 -0.04 2.34 2.35 1dabA1 GLU 12 HG3 -0.01 -0.02 0.13 -0.04 2.34 2.40 1dabA1 ARG 13 H -0.06 0.80 0.03 -0.55 8.46 8.68 1dabA1 ARG 13 HA -0.19 0.06 -0.07 -0.75 4.34 3.38 1dabA1 ARG 13 HB2 -0.18 -0.08 0.15 -0.04 1.90 1.75 1dabA1 ARG 13 HB3 -0.04 0.21 0.15 -0.04 1.80 2.08 1dabA1 ARG 13 HG2 -0.06 0.01 -0.44 -0.04 1.67 1.14 1dabA1 ARG 13 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.54 1dabA1 ARG 13 HD2 -0.02 0.11 0.01 -0.04 3.22 3.28 1dabA1 ARG 13 HD3 -0.02 -0.09 -0.09 -0.04 3.22 2.97 1dabA1 GLN 14 H -0.19 0.12 -0.49 -0.55 8.47 7.37 1dabA1 GLN 14 HA -0.20 0.10 0.71 -0.75 4.36 4.22 1dabA1 GLN 14 HB2 -0.08 0.14 -0.24 -0.04 2.15 1.93 1dabA1 GLN 14 HB3 -0.07 0.04 -0.03 -0.04 2.02 1.92 1dabA1 GLN 14 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 1dabA1 GLN 14 HG3 -0.03 0.09 0.03 -0.04 2.39 2.44 1dabA1 GLN 14 HE21 -0.01 -0.04 0.07 -0.04 6.97 6.94 1dabA1 GLN 14 HE22 -0.02 0.15 0.00 -0.04 7.69 7.78 1dabA1 HIS 15 H -0.43 0.15 -0.14 -0.55 8.41 7.44 1dabA1 HIS 15 HA -0.06 0.19 0.39 -0.75 4.63 4.40 1dabA1 HIS 15 HB2 -0.03 -0.04 -0.32 -0.04 3.26 2.83 1dabA1 HIS 15 HB3 -0.10 0.07 -0.23 -0.04 3.20 2.90 1dabA1 HIS 15 HD2 -0.21 -0.01 -0.10 -0.04 6.97 6.61 1dabA1 HIS 15 HE1 -0.12 0.22 0.04 -0.04 7.75 7.85 1dabA1 GLY 16 H 0.01 0.36 0.21 -0.55 8.43 8.46 1dabA1 GLY 16 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1dabA1 GLY 16 HA3 -0.07 0.03 0.42 -0.51 4.01 3.88 1dabA1 ILE 17 H -0.13 0.56 0.17 -0.55 8.25 8.30 1dabA1 ILE 17 HA -0.24 0.21 0.84 -0.75 4.18 4.24 1dabA1 ILE 17 HB -0.38 -0.06 0.10 -0.04 1.89 1.51 1dabA1 ILE 17 HG12 -1.54 0.07 -0.06 -0.04 1.49 -0.09 1dabA1 ILE 17 HG13 -0.51 -0.03 -0.33 -0.04 1.21 0.30 1dabA1 ILE 17 HG23 -0.55 -0.01 -0.25 -0.04 0.93 0.07 1dabA1 ILE 17 HD13 -1.02 -0.01 -0.11 -0.04 0.88 -0.29 1dabA1 HIS 18 H 0.13 0.27 0.01 -0.55 8.41 8.27 1dabA1 HIS 18 HA -0.05 0.23 1.02 -0.75 4.63 5.08 1dabA1 HIS 18 HB2 0.17 -0.04 -0.19 -0.04 3.26 3.17 1dabA1 HIS 18 HB3 0.12 -0.00 0.05 -0.04 3.20 3.33 1dabA1 HIS 18 HD2 -0.04 0.38 -0.10 -0.04 6.97 7.16 1dabA1 HIS 18 HE1 0.08 -0.01 -0.07 -0.04 7.75 7.71 1dabA1 ILE 19 H 0.18 0.70 0.26 -0.55 8.25 8.84 1dabA1 ILE 19 HA 0.05 0.15 0.87 -0.75 4.18 4.49 1dabA1 ILE 19 HB 0.08 -0.07 0.16 -0.04 1.89 2.02 1dabA1 ILE 19 HG12 0.23 0.07 -0.07 -0.04 1.49 1.68 1dabA1 ILE 19 HG13 0.17 -0.10 -0.30 -0.04 1.21 0.94 1dabA1 ILE 19 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1dabA1 ILE 19 HD13 0.19 0.00 -0.13 -0.04 0.88 0.90 1dabA1 GLN 20 H -0.14 0.18 0.06 -0.55 8.47 8.03 1dabA1 GLN 20 HA -0.12 0.19 0.72 -0.75 4.36 4.40 1dabA1 GLN 20 HB2 -0.13 -0.01 -0.04 -0.04 2.15 1.93 1dabA1 GLN 20 HB3 -0.12 -0.09 0.05 -0.04 2.02 1.82 1dabA1 GLN 20 HG2 -1.24 0.03 -0.16 -0.04 2.40 0.99 1dabA1 GLN 20 HG3 -0.55 0.10 -0.12 -0.04 2.39 1.78 1dabA1 GLN 20 HE21 0.01 0.02 -0.02 -0.04 6.97 6.95 1dabA1 GLN 20 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1dabA1 GLY 21 H -0.01 0.12 0.18 -0.55 8.43 8.17 1dabA1 GLY 21 HA2 0.00 0.15 0.43 -0.51 4.01 4.08 1dabA1 GLY 21 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 1dabA1 SER 22 H -0.02 -0.02 -0.24 -0.55 8.46 7.62 1dabA1 SER 22 HA -0.00 0.16 0.62 -0.75 4.49 4.51 1dabA1 SER 22 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 1dabA1 SER 22 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 1dabA1 ASP 23 H -0.02 0.31 -0.41 -0.55 8.40 7.73 1dabA1 ASP 23 HA -0.01 0.08 0.66 -0.75 4.63 4.61 1dabA1 ASP 23 HB2 -0.01 0.19 0.09 -0.04 2.71 2.94 1dabA1 ASP 23 HB3 0.01 0.13 0.11 -0.04 2.70 2.90 1dabA1 PRO 24 HA 0.00 0.03 0.52 -0.51 4.44 4.48 1dabA1 PRO 24 HB2 -0.00 0.23 -0.00 -0.04 2.28 2.46 1dabA1 PRO 24 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 1dabA1 PRO 24 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 1dabA1 PRO 24 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1dabA1 PRO 24 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1dabA1 PRO 24 HD3 -0.00 0.10 0.24 -0.04 3.65 3.94 1dabA1 GLY 25 H 0.00 0.01 0.11 -0.55 8.43 8.01 1dabA1 GLY 25 HA2 0.02 0.09 0.29 -0.51 4.01 3.90 1dabA1 GLY 25 HA3 0.01 -0.03 0.27 -0.51 4.01 3.74 1dabA1 GLY 26 H 0.02 0.52 0.24 -0.55 8.43 8.67 1dabA1 GLY 26 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 1dabA1 GLY 26 HA3 0.01 0.22 0.82 -0.51 4.01 4.55 1dabA1 VAL 27 H 0.02 0.10 0.17 -0.55 8.24 7.98 1dabA1 VAL 27 HA 0.06 0.18 0.66 -0.75 4.13 4.26 1dabA1 VAL 27 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1dabA1 VAL 27 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 1dabA1 VAL 27 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.90 1dabA1 ARG 28 H 0.12 0.78 0.49 -0.55 8.46 9.29 1dabA1 ARG 28 HA 0.05 0.17 0.93 -0.75 4.34 4.74 1dabA1 ARG 28 HB2 0.32 -0.00 0.17 -0.04 1.90 2.35 1dabA1 ARG 28 HB3 0.50 -0.00 -0.01 -0.04 1.80 2.25 1dabA1 ARG 28 HG2 0.32 -0.04 -0.05 -0.04 1.67 1.87 1dabA1 ARG 28 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 1dabA1 ARG 28 HD2 0.07 -0.04 -0.47 -0.04 3.22 2.73 1dabA1 ARG 28 HD3 0.14 0.06 0.02 -0.04 3.22 3.40 1dabA1 THR 29 H 0.08 0.25 0.20 -0.55 8.28 8.26 1dabA1 THR 29 HA 0.19 0.18 1.17 -0.75 4.39 5.17 1dabA1 THR 29 HB 0.07 -0.01 -0.09 -0.04 4.32 4.24 1dabA1 THR 29 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1dabA1 ALA 30 H 0.16 0.85 0.39 -0.55 8.40 9.26 1dabA1 ALA 30 HA 0.32 0.14 0.70 -0.75 4.34 4.74 1dabA1 ALA 30 HB3 0.13 -0.01 0.09 -0.04 1.41 1.58 1dabA1 SER 31 H 0.03 0.24 0.17 -0.55 8.46 8.35 1dabA1 SER 31 HA -0.16 0.37 1.05 -0.75 4.49 5.00 1dabA1 SER 31 HB2 -0.03 0.01 -0.10 -0.04 3.95 3.79 1dabA1 SER 31 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 1dabA1 GLY 32 H -0.17 0.62 0.24 -0.55 8.43 8.57 1dabA1 GLY 32 HA2 -0.07 0.34 0.49 -0.51 4.01 4.26 1dabA1 GLY 32 HA3 -0.04 0.01 0.63 -0.51 4.01 4.10 1dabA1 THR 33 H -0.23 0.10 -0.10 -0.55 8.28 7.51 1dabA1 THR 33 HA 0.01 0.32 0.98 -0.75 4.39 4.95 1dabA1 THR 33 HB -0.11 -0.09 0.00 -0.04 4.32 4.09 1dabA1 THR 33 HG23 0.12 0.03 -0.20 -0.04 1.22 1.13 1dabA1 THR 34 H 0.06 0.62 0.42 -0.55 8.28 8.83 1dabA1 THR 34 HA 0.14 0.16 1.21 -0.75 4.39 5.15 1dabA1 THR 34 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1dabA1 THR 34 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1dabA1 ILE 35 H 0.09 0.67 0.43 -0.55 8.25 8.89 1dabA1 ILE 35 HA 0.02 0.24 1.20 -0.75 4.18 4.88 1dabA1 ILE 35 HB -0.07 -0.06 0.28 -0.04 1.89 2.01 1dabA1 ILE 35 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.44 1dabA1 ILE 35 HG13 0.08 -0.03 -0.32 -0.04 1.21 0.91 1dabA1 ILE 35 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 1dabA1 ILE 35 HD13 -0.22 0.03 -0.08 -0.04 0.88 0.57 1dabA1 LYS 36 H 0.00 0.80 0.40 -0.55 8.42 9.06 1dabA1 LYS 36 HA -0.01 0.26 1.05 -0.75 4.32 4.86 1dabA1 LYS 36 HB2 0.01 -0.01 -0.14 -0.04 1.87 1.68 1dabA1 LYS 36 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 1dabA1 LYS 36 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.23 1dabA1 LYS 36 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 1dabA1 LYS 36 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1dabA1 LYS 36 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1dabA1 LYS 36 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1dabA1 LYS 36 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 1dabA1 VAL 37 H -0.02 0.60 0.42 -0.55 8.24 8.69 1dabA1 VAL 37 HA -0.01 0.23 0.93 -0.75 4.13 4.53 1dabA1 VAL 37 HB -0.02 -0.00 0.02 -0.04 2.12 2.08 1dabA1 VAL 37 HG13 -0.00 -0.04 -0.35 -0.04 0.97 0.54 1dabA1 VAL 37 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1dabA1 SER 38 H -0.01 0.16 0.18 -0.55 8.46 8.25 1dabA1 SER 38 HA -0.02 -0.14 0.85 -0.75 4.49 4.43 1dabA1 SER 38 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1dabA1 SER 38 HB3 -0.01 0.03 -0.11 -0.04 3.93 3.80 1dabA1 GLY 39 H -0.02 -0.03 -0.02 -0.55 8.43 7.81 1dabA1 GLY 39 HA2 -0.01 0.13 0.36 -0.51 4.01 3.98 1dabA1 GLY 39 HA3 -0.02 0.37 -0.10 -0.51 4.01 3.75 1dabA1 ARG 40 H -0.01 0.11 0.11 -0.55 8.46 8.12 1dabA1 ARG 40 HA 0.01 -0.03 0.63 -0.75 4.34 4.20 1dabA1 ARG 40 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 1dabA1 ARG 40 HB3 0.00 -0.06 0.22 -0.04 1.80 1.92 1dabA1 ARG 40 HG2 0.00 0.01 -0.16 -0.04 1.67 1.49 1dabA1 ARG 40 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 1dabA1 ARG 40 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 1dabA1 ARG 40 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1dabA1 GLN 41 H 0.02 0.73 0.29 -0.55 8.47 8.96 1dabA1 GLN 41 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1dabA1 GLN 41 HB2 -0.01 0.05 -0.06 -0.04 2.15 2.09 1dabA1 GLN 41 HB3 0.00 -0.01 0.22 -0.04 2.02 2.19 1dabA1 GLN 41 HG2 -0.04 0.22 0.09 -0.04 2.40 2.62 1dabA1 GLN 41 HG3 -0.01 -0.12 -0.07 -0.04 2.39 2.14 1dabA1 GLN 41 HE21 -0.05 -0.10 -0.16 -0.04 6.97 6.62 1dabA1 GLN 41 HE22 -0.08 0.66 -0.15 -0.04 7.69 8.08 1dabA1 ALA 42 H 0.02 0.25 -0.31 -0.55 8.40 7.81 1dabA1 ALA 42 HA 0.15 0.12 0.69 -0.75 4.34 4.55 1dabA1 ALA 42 HB3 -0.04 0.05 -0.34 -0.04 1.41 1.05 1dabA1 GLN 43 H 0.39 0.13 -0.07 -0.55 8.47 8.37 1dabA1 GLN 43 HA 0.00 0.18 0.73 -0.75 4.36 4.51 1dabA1 GLN 43 HB2 -0.10 0.07 -0.06 -0.04 2.15 2.01 1dabA1 GLN 43 HB3 -0.05 0.23 0.00 -0.04 2.02 2.16 1dabA1 GLN 43 HG2 -0.40 -0.08 -0.15 -0.04 2.40 1.73 1dabA1 GLN 43 HG3 -0.18 0.05 -0.09 -0.04 2.39 2.13 1dabA1 GLN 43 HE21 -0.03 -0.01 -0.30 -0.04 6.97 6.59 1dabA1 GLN 43 HE22 -0.03 0.16 -0.30 -0.04 7.69 7.48 1dabA1 GLY 44 H -0.06 0.54 0.31 -0.55 8.43 8.68 1dabA1 GLY 44 HA2 -0.06 -0.00 0.53 -0.51 4.01 3.97 1dabA1 GLY 44 HA3 -0.10 0.02 0.29 -0.51 4.01 3.71 1dabA1 ILE 45 H -0.13 0.52 0.25 -0.55 8.25 8.34 1dabA1 ILE 45 HA -0.17 0.28 0.89 -0.75 4.18 4.43 1dabA1 ILE 45 HB -0.20 -0.09 0.13 -0.04 1.89 1.69 1dabA1 ILE 45 HG12 -0.32 0.05 -0.02 -0.04 1.49 1.16 1dabA1 ILE 45 HG13 -0.35 -0.05 -0.44 -0.04 1.21 0.33 1dabA1 ILE 45 HG23 -0.13 0.01 -0.22 -0.04 0.93 0.55 1dabA1 ILE 45 HD13 -0.67 -0.00 -0.11 -0.04 0.88 0.05 1dabA1 LEU 46 H -0.11 0.66 0.23 -0.55 8.37 8.59 1dabA1 LEU 46 HA -0.14 0.27 1.00 -0.75 4.35 4.72 1dabA1 LEU 46 HB2 -0.57 -0.04 -0.13 -0.04 1.64 0.86 1dabA1 LEU 46 HB3 -0.61 -0.04 0.12 -0.04 1.64 1.07 1dabA1 LEU 46 HG -0.21 -0.01 -0.27 -0.04 1.64 1.10 1dabA1 LEU 46 HD13 -0.14 0.03 -0.06 -0.04 0.93 0.72 1dabA1 LEU 46 HD23 -0.90 -0.01 -0.08 -0.04 0.89 -0.14 1dabA1 LEU 47 H -0.02 0.67 0.28 -0.55 8.37 8.75 1dabA1 LEU 47 HA 0.06 0.09 0.97 -0.75 4.35 4.71 1dabA1 LEU 47 HB2 -0.00 0.03 0.19 -0.04 1.64 1.82 1dabA1 LEU 47 HB3 0.02 0.19 0.02 -0.04 1.64 1.83 1dabA1 LEU 47 HG 0.04 0.03 -0.06 -0.04 1.64 1.62 1dabA1 LEU 47 HD13 0.00 -0.01 -0.27 -0.04 0.93 0.61 1dabA1 LEU 47 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.60 1dabA1 GLU 48 H 0.07 0.59 0.17 -0.55 8.60 8.89 1dabA1 GLU 48 HA 0.03 0.08 0.76 -0.75 4.29 4.41 1dabA1 GLU 48 HB2 0.10 -0.02 0.16 -0.04 2.09 2.29 1dabA1 GLU 48 HB3 0.06 -0.03 0.18 -0.04 1.99 2.15 1dabA1 GLU 48 HG2 0.04 0.04 -0.10 -0.04 2.34 2.28 1dabA1 GLU 48 HG3 0.08 -0.05 -0.50 -0.04 2.34 1.83 1dabA1 ASN 49 H 0.03 0.53 -0.13 -0.55 8.53 8.40 1dabA1 ASN 49 HA 0.01 0.18 0.59 -0.75 4.76 4.79 1dabA1 ASN 49 HB2 0.01 0.14 -0.59 -0.04 2.88 2.41 1dabA1 ASN 49 HB3 0.02 -0.08 -0.06 -0.04 2.79 2.63 1dabA1 ASN 49 HD21 0.01 0.22 -0.18 -0.04 7.03 7.03 1dabA1 ASN 49 HD22 0.00 0.30 -0.08 -0.04 7.74 7.92 1dabA1 PRO 50 HA 0.01 0.06 0.32 -0.51 4.44 4.31 1dabA1 PRO 50 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 1dabA1 PRO 50 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1dabA1 PRO 50 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1dabA1 PRO 50 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1dabA1 PRO 50 HD2 0.01 0.18 0.16 -0.04 3.68 3.99 1dabA1 PRO 50 HD3 0.01 0.15 -0.02 -0.04 3.65 3.75 1dabA1 ALA 51 H 0.01 0.12 -0.26 -0.55 8.40 7.72 1dabA1 ALA 51 HA 0.01 0.17 0.67 -0.75 4.34 4.44 1dabA1 ALA 51 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1dabA1 ALA 52 H 0.02 0.41 -0.35 -0.55 8.40 7.94 1dabA1 ALA 52 HA 0.03 0.16 0.97 -0.75 4.34 4.75 1dabA1 ALA 52 HB3 0.05 0.04 0.02 -0.04 1.41 1.47 1dabA1 GLU 53 H 0.06 0.60 0.32 -0.55 8.60 9.03 1dabA1 GLU 53 HA 0.04 0.29 1.07 -0.75 4.29 4.94 1dabA1 GLU 53 HB2 0.03 0.02 -0.16 -0.04 2.09 1.94 1dabA1 GLU 53 HB3 0.05 -0.10 -0.04 -0.04 1.99 1.85 1dabA1 GLU 53 HG2 0.06 -0.04 -0.34 -0.04 2.34 1.98 1dabA1 GLU 53 HG3 0.04 0.11 -0.05 -0.04 2.34 2.41 1dabA1 LEU 54 H 0.07 0.65 0.40 -0.55 8.37 8.94 1dabA1 LEU 54 HA 0.16 0.27 1.10 -0.75 4.35 5.12 1dabA1 LEU 54 HB2 0.09 -0.02 -0.09 -0.04 1.64 1.58 1dabA1 LEU 54 HB3 0.08 -0.08 0.07 -0.04 1.64 1.66 1dabA1 LEU 54 HG 0.14 -0.01 -0.13 -0.04 1.64 1.60 1dabA1 LEU 54 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1dabA1 LEU 54 HD23 0.27 0.02 -0.31 -0.04 0.89 0.84 1dabA1 GLN 55 H 0.16 0.78 0.37 -0.55 8.47 9.23 1dabA1 GLN 55 HA 0.10 0.21 1.04 -0.75 4.36 4.96 1dabA1 GLN 55 HB2 0.09 -0.08 0.24 -0.04 2.15 2.35 1dabA1 GLN 55 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 1dabA1 GLN 55 HG2 0.07 -0.03 -0.21 -0.04 2.40 2.19 1dabA1 GLN 55 HG3 0.07 0.04 -0.05 -0.04 2.39 2.41 1dabA1 GLN 55 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1dabA1 GLN 55 HE22 0.04 0.00 -0.10 -0.04 7.69 7.59 1dabA1 PHE 56 H 0.20 0.89 0.37 -0.55 8.34 9.25 1dabA1 PHE 56 HA 0.03 0.21 0.99 -0.75 4.62 5.09 1dabA1 PHE 56 HB2 -0.02 -0.02 -0.06 -0.04 3.15 3.00 1dabA1 PHE 56 HB3 -0.00 -0.05 0.19 -0.04 3.06 3.15 1dabA1 PHE 56 HD2 -0.06 -0.04 -0.13 -0.04 7.28 7.02 1dabA1 PHE 56 HE2 -0.06 -0.03 -0.32 -0.04 7.38 6.93 1dabA1 PHE 56 HZ -0.04 0.22 -0.10 -0.04 7.32 7.36 1dabA1 ARG 57 H -0.27 0.74 0.34 -0.55 8.46 8.71 1dabA1 ARG 57 HA -0.01 0.28 1.07 -0.75 4.34 4.92 1dabA1 ARG 57 HB2 -0.01 -0.05 -0.12 -0.04 1.90 1.68 1dabA1 ARG 57 HB3 -0.07 -0.01 0.19 -0.04 1.80 1.87 1dabA1 ARG 57 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1dabA1 ARG 57 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1dabA1 ARG 57 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1dabA1 ARG 57 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1dabA1 ASN 58 H 0.03 0.72 0.34 -0.55 8.53 9.07 1dabA1 ASN 58 HA 0.02 0.30 0.57 -0.75 4.76 4.89 1dabA1 ASN 58 HB2 -0.08 -0.03 0.12 -0.04 2.88 2.85 1dabA1 ASN 58 HB3 -0.05 -0.01 0.32 -0.04 2.79 3.00 1dabA1 ASN 58 HD21 -0.23 -0.04 0.03 -0.04 7.03 6.76 1dabA1 ASN 58 HD22 -0.05 0.13 0.18 -0.04 7.74 7.96 1dabA1 GLY 59 H -0.07 0.12 -0.09 -0.55 8.43 7.85 1dabA1 GLY 59 HA2 -0.04 0.15 0.79 -0.51 4.01 4.40 1dabA1 GLY 59 HA3 -0.26 0.15 0.35 -0.51 4.01 3.74 1dabA1 SER 60 H 0.20 0.48 0.44 -0.55 8.46 9.04 1dabA1 SER 60 HA 0.17 0.10 1.07 -0.75 4.49 5.07 1dabA1 SER 60 HB2 0.06 0.12 0.20 -0.04 3.95 4.29 1dabA1 SER 60 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.91 1dabA1 VAL 61 H 0.03 0.67 0.46 -0.55 8.24 8.84 1dabA1 VAL 61 HA -0.04 0.18 1.10 -0.75 4.13 4.61 1dabA1 VAL 61 HB -0.15 -0.07 0.15 -0.04 2.12 2.01 1dabA1 VAL 61 HG13 -0.17 -0.00 -0.08 -0.04 0.97 0.68 1dabA1 VAL 61 HG23 -0.59 0.01 -0.18 -0.04 0.95 0.15 1dabA1 THR 62 H -0.03 0.66 0.42 -0.55 8.28 8.78 1dabA1 THR 62 HA -0.03 0.35 1.07 -0.75 4.39 5.03 1dabA1 THR 62 HB -0.02 0.10 0.30 -0.04 4.32 4.66 1dabA1 THR 62 HG23 0.00 0.01 -0.09 -0.04 1.22 1.09 1dabA1 SER 63 H -0.03 0.43 0.48 -0.55 8.46 8.79 1dabA1 SER 63 HA -0.02 0.40 1.01 -0.75 4.49 5.12 1dabA1 SER 63 HB2 -0.01 0.12 0.08 -0.04 3.95 4.10 1dabA1 SER 63 HB3 -0.03 -0.08 -0.02 -0.04 3.93 3.76 1dabA1 SER 64 H -0.02 0.27 0.29 -0.55 8.46 8.45 1dabA1 SER 64 HA -0.06 0.05 0.87 -0.75 4.49 4.60 1dabA1 SER 64 HB2 -0.07 -0.00 -0.01 -0.04 3.95 3.83 1dabA1 SER 64 HB3 -0.05 0.00 -0.25 -0.04 3.93 3.60 1dabA1 GLY 65 H -0.02 0.02 0.00 -0.55 8.43 7.89 1dabA1 GLY 65 HA2 -0.01 0.12 0.40 -0.51 4.01 4.01 1dabA1 GLY 65 HA3 0.00 0.31 0.04 -0.51 4.01 3.85 1dabA1 GLN 66 H 0.03 0.09 0.16 -0.55 8.47 8.20 1dabA1 GLN 66 HA 0.14 0.14 0.54 -0.75 4.36 4.43 1dabA1 GLN 66 HB2 0.12 0.22 0.18 -0.04 2.15 2.62 1dabA1 GLN 66 HB3 0.07 -0.13 0.27 -0.04 2.02 2.18 1dabA1 GLN 66 HG2 0.06 -0.25 -0.06 -0.04 2.40 2.10 1dabA1 GLN 66 HG3 0.33 0.13 0.14 -0.04 2.39 2.95 1dabA1 GLN 66 HE21 0.05 -0.09 0.02 -0.04 6.97 6.90 1dabA1 GLN 66 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 1dabA1 LEU 67 H 0.29 0.16 0.07 -0.55 8.37 8.34 1dabA1 LEU 67 HA 0.03 0.09 0.67 -0.75 4.35 4.38 1dabA1 LEU 67 HB2 0.18 0.05 0.03 -0.04 1.64 1.86 1dabA1 LEU 67 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.50 1dabA1 LEU 67 HG 0.06 0.11 -0.19 -0.04 1.64 1.59 1dabA1 LEU 67 HD13 0.02 0.03 -0.41 -0.04 0.93 0.52 1dabA1 LEU 67 HD23 0.02 -0.03 -0.50 -0.04 0.89 0.35 1dabA1 SER 68 H -0.09 0.10 -0.45 -0.55 8.46 7.48 1dabA1 SER 68 HA -0.91 0.21 0.63 -0.75 4.49 3.66 1dabA1 SER 68 HB2 -0.36 0.23 0.13 -0.04 3.95 3.91 1dabA1 SER 68 HB3 -0.40 0.11 0.14 -0.04 3.93 3.74 1dabA1 ASP 69 H -0.34 0.69 0.21 -0.55 8.40 8.42 1dabA1 ASP 69 HA -0.14 0.03 0.86 -0.75 4.63 4.62 1dabA1 ASP 69 HB2 -0.19 -0.06 -0.17 -0.04 2.71 2.24 1dabA1 ASP 69 HB3 -0.20 0.40 -0.00 -0.04 2.70 2.86 1dabA1 ASP 70 H -0.10 0.12 0.09 -0.55 8.40 7.97 1dabA1 ASP 70 HA -0.10 0.03 0.28 -0.75 4.63 4.09 1dabA1 ASP 70 HB2 -0.06 -0.03 0.03 -0.04 2.71 2.61 1dabA1 ASP 70 HB3 -0.05 -0.02 0.00 -0.04 2.70 2.59 1dabA1 GLY 71 H -0.13 0.03 -0.29 -0.55 8.43 7.49 1dabA1 GLY 71 HA2 -0.13 0.01 0.73 -0.51 4.01 4.10 1dabA1 GLY 71 HA3 -0.11 -0.01 0.26 -0.51 4.01 3.64 1dabA1 ILE 72 H -0.27 0.08 0.10 -0.55 8.25 7.61 1dabA1 ILE 72 HA -1.16 -0.04 0.36 -0.75 4.18 2.59 1dabA1 ILE 72 HB -0.16 -0.02 0.09 -0.04 1.89 1.75 1dabA1 ILE 72 HG12 -0.04 0.03 -0.60 -0.04 1.49 0.83 1dabA1 ILE 72 HG13 0.05 -0.08 -0.11 -0.04 1.21 1.03 1dabA1 ILE 72 HG23 -0.09 -0.00 -0.06 -0.04 0.93 0.74 1dabA1 ILE 72 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 1dabA1 ARG 73 H -1.48 -0.05 0.17 -0.55 8.46 6.55 1dabA1 ARG 73 HA 0.27 -0.15 0.40 -0.75 4.34 4.10 1dabA1 ARG 73 HB2 -0.01 0.45 0.51 -0.04 1.90 2.80 1dabA1 ARG 73 HB3 0.10 -0.19 0.24 -0.04 1.80 1.90 1dabA1 ARG 73 HG2 0.23 -0.09 0.03 -0.04 1.67 1.80 1dabA1 ARG 73 HG3 0.09 0.00 -0.19 -0.04 1.67 1.53 1dabA1 ARG 73 HD2 0.08 0.06 -0.02 -0.04 3.22 3.30 1dabA1 ARG 73 HD3 0.14 -0.03 0.03 -0.04 3.22 3.32 1dabA1 ARG 74 H 0.13 -0.08 0.10 -0.55 8.46 8.06 1dabA1 ARG 74 HA 0.13 -0.11 0.46 -0.75 4.34 4.06 1dabA1 ARG 74 HB2 -0.09 0.20 -0.52 -0.04 1.90 1.45 1dabA1 ARG 74 HB3 -0.16 -0.04 -0.16 -0.04 1.80 1.40 1dabA1 ARG 74 HG2 0.05 -0.06 -0.02 -0.04 1.67 1.60 1dabA1 ARG 74 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 1dabA1 ARG 74 HD2 -0.48 0.02 -0.02 -0.04 3.22 2.70 1dabA1 ARG 74 HD3 -0.03 -0.15 0.20 -0.04 3.22 3.19 1dabA1 PHE 75 H 0.11 0.21 0.24 -0.55 8.34 8.35 1dabA1 PHE 75 HA -0.06 0.17 0.80 -0.75 4.62 4.78 1dabA1 PHE 75 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 1dabA1 PHE 75 HB3 -0.05 0.04 -0.02 -0.04 3.06 2.99 1dabA1 PHE 75 HD2 0.00 -0.06 -0.23 -0.04 7.28 6.95 1dabA1 PHE 75 HE2 0.02 -0.13 -0.34 -0.04 7.38 6.88 1dabA1 PHE 75 HZ 0.03 -0.24 -0.44 -0.04 7.32 6.63 1dabA1 LEU 76 H -0.01 0.69 0.20 -0.55 8.37 8.70 1dabA1 LEU 76 HA -0.53 0.14 0.69 -0.75 4.35 3.89 1dabA1 LEU 76 HB2 -0.07 0.01 -0.04 -0.04 1.64 1.50 1dabA1 LEU 76 HB3 -0.09 -0.09 0.07 -0.04 1.64 1.49 1dabA1 LEU 76 HG -0.18 0.06 -0.28 -0.04 1.64 1.20 1dabA1 LEU 76 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1dabA1 LEU 76 HD23 -0.34 0.02 -0.19 -0.04 0.89 0.33 1dabA1 GLY 77 H 0.05 0.11 -0.02 -0.55 8.43 8.03 1dabA1 GLY 77 HA2 0.05 0.30 0.58 -0.51 4.01 4.43 1dabA1 GLY 77 HA3 0.09 -0.04 -0.17 -0.51 4.01 3.37 1dabA1 THR 78 H 0.00 0.36 0.08 -0.55 8.28 8.17 1dabA1 THR 78 HA -0.02 -0.00 0.38 -0.75 4.39 3.99 1dabA1 THR 78 HB -0.03 -0.07 0.09 -0.04 4.32 4.28 1dabA1 THR 78 HG23 -0.02 0.10 -0.01 -0.04 1.22 1.26 1dabA1 VAL 79 H -0.03 0.49 -0.09 -0.55 8.24 8.06 1dabA1 VAL 79 HA -0.10 0.08 0.89 -0.75 4.13 4.24 1dabA1 VAL 79 HB -0.05 0.02 0.21 -0.04 2.12 2.25 1dabA1 VAL 79 HG13 -0.09 -0.00 -0.16 -0.04 0.97 0.68 1dabA1 VAL 79 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.68 1dabA1 THR 80 H -0.06 0.79 0.25 -0.55 8.28 8.71 1dabA1 THR 80 HA 0.07 0.31 1.24 -0.75 4.39 5.25 1dabA1 THR 80 HB 0.27 0.03 0.21 -0.04 4.32 4.78 1dabA1 THR 80 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 1dabA1 VAL 81 H 0.01 0.83 0.34 -0.55 8.24 8.87 1dabA1 VAL 81 HA -0.01 0.13 1.06 -0.75 4.13 4.56 1dabA1 VAL 81 HB -0.05 -0.04 0.16 -0.04 2.12 2.15 1dabA1 VAL 81 HG13 -0.02 0.04 -0.21 -0.04 0.97 0.75 1dabA1 VAL 81 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.66 1dabA1 LYS 82 H 0.01 0.72 0.31 -0.55 8.42 8.90 1dabA1 LYS 82 HA -0.00 0.31 0.96 -0.75 4.32 4.83 1dabA1 LYS 82 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1dabA1 LYS 82 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 1dabA1 LYS 82 HG2 0.12 0.04 -0.02 -0.04 1.46 1.56 1dabA1 LYS 82 HG3 0.08 -0.07 -0.15 -0.04 1.46 1.28 1dabA1 LYS 82 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1dabA1 LYS 82 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.66 1dabA1 LYS 82 HE2 0.07 0.03 -0.07 -0.04 2.99 2.98 1dabA1 LYS 82 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1dabA1 ALA 83 H 0.00 0.27 -0.00 -0.55 8.40 8.12 1dabA1 ALA 83 HA -0.01 0.07 0.01 -0.75 4.34 3.65 1dabA1 ALA 83 HB3 0.01 0.00 -0.25 -0.04 1.41 1.13 1dabA1 GLY 84 H 0.00 0.53 0.12 -0.55 8.43 8.54 1dabA1 GLY 84 HA2 0.01 0.15 0.46 -0.51 4.01 4.12 1dabA1 GLY 84 HA3 0.02 0.13 0.91 -0.51 4.01 4.55 1dabA1 LYS 85 H 0.02 0.62 0.42 -0.55 8.42 8.93 1dabA1 LYS 85 HA 0.00 0.32 1.08 -0.75 4.32 4.97 1dabA1 LYS 85 HB2 0.01 0.04 -0.09 -0.04 1.87 1.80 1dabA1 LYS 85 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 1dabA1 LYS 85 HG2 0.02 -0.06 -0.46 -0.04 1.46 0.92 1dabA1 LYS 85 HG3 0.01 0.01 -0.20 -0.04 1.46 1.24 1dabA1 LYS 85 HD2 0.01 0.03 -0.11 -0.04 1.69 1.58 1dabA1 LYS 85 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.49 1dabA1 LYS 85 HE2 0.02 -0.04 -0.15 -0.04 2.99 2.78 1dabA1 LYS 85 HE3 0.01 0.01 -0.15 -0.04 2.99 2.82 1dabA1 LEU 86 H 0.00 0.63 0.33 -0.55 8.37 8.79 1dabA1 LEU 86 HA 0.03 0.18 1.07 -0.75 4.35 4.88 1dabA1 LEU 86 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1dabA1 LEU 86 HB3 -0.01 0.02 0.16 -0.04 1.64 1.77 1dabA1 LEU 86 HG 0.03 0.04 -0.31 -0.04 1.64 1.35 1dabA1 LEU 86 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.80 1dabA1 LEU 86 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1dabA1 VAL 87 H 0.06 0.79 0.36 -0.55 8.24 8.91 1dabA1 VAL 87 HA 0.04 0.22 1.09 -0.75 4.13 4.72 1dabA1 VAL 87 HB 0.06 -0.05 0.21 -0.04 2.12 2.30 1dabA1 VAL 87 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1dabA1 VAL 87 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.76 1dabA1 ALA 88 H 0.05 0.82 0.41 -0.55 8.40 9.13 1dabA1 ALA 88 HA 0.16 0.42 1.16 -0.75 4.34 5.32 1dabA1 ALA 88 HB3 0.08 -0.04 0.08 -0.04 1.41 1.50 1dabA1 ASP 89 H 0.12 0.65 0.36 -0.55 8.40 8.99 1dabA1 ASP 89 HA 0.05 0.26 0.94 -0.75 4.63 5.13 1dabA1 ASP 89 HB2 0.07 0.03 -0.24 -0.04 2.71 2.53 1dabA1 ASP 89 HB3 0.08 -0.01 0.05 -0.04 2.70 2.77 1dabA1 HIS 90 H -0.08 0.60 0.28 -0.55 8.41 8.66 1dabA1 HIS 90 HA 0.02 0.52 0.60 -0.75 4.63 5.02 1dabA1 HIS 90 HB2 -0.00 -0.05 -0.07 -0.04 3.26 3.10 1dabA1 HIS 90 HB3 0.00 -0.01 0.36 -0.04 3.20 3.51 1dabA1 HIS 90 HD2 0.01 0.01 0.12 -0.04 6.97 7.06 1dabA1 HIS 90 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1dabA1 ALA 91 H 0.06 0.09 -0.11 -0.55 8.40 7.89 1dabA1 ALA 91 HA 0.13 0.37 0.96 -0.75 4.34 5.06 1dabA1 ALA 91 HB3 0.19 -0.02 -0.08 -0.04 1.41 1.46 1dabA1 THR 92 H 0.12 0.53 0.39 -0.55 8.28 8.77 1dabA1 THR 92 HA 0.04 0.11 1.04 -0.75 4.39 4.82 1dabA1 THR 92 HB 0.06 -0.06 0.28 -0.04 4.32 4.55 1dabA1 THR 92 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 1dabA1 LEU 93 H 0.02 0.67 0.34 -0.55 8.37 8.85 1dabA1 LEU 93 HA -0.01 0.25 1.15 -0.75 4.35 4.98 1dabA1 LEU 93 HB2 -0.00 0.09 0.25 -0.04 1.64 1.94 1dabA1 LEU 93 HB3 -0.02 -0.00 0.08 -0.04 1.64 1.66 1dabA1 LEU 93 HG -0.08 0.02 0.02 -0.04 1.64 1.56 1dabA1 LEU 93 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 1dabA1 LEU 93 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1dabA1 ALA 94 H -0.02 0.63 0.47 -0.55 8.40 8.93 1dabA1 ALA 94 HA -0.01 0.25 0.94 -0.75 4.34 4.77 1dabA1 ALA 94 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1dabA1 ASN 95 H -0.02 0.70 0.28 -0.55 8.53 8.94 1dabA1 ASN 95 HA -0.03 0.09 0.95 -0.75 4.76 5.02 1dabA1 ASN 95 HB2 -0.02 0.08 -0.18 -0.04 2.88 2.72 1dabA1 ASN 95 HB3 -0.03 0.07 -0.02 -0.04 2.79 2.77 1dabA1 ASN 95 HD21 -0.02 -0.06 -0.11 -0.04 7.03 6.80 1dabA1 ASN 95 HD22 -0.01 0.53 -0.14 -0.04 7.74 8.08 1dabA1 VAL 96 H -0.05 0.71 0.34 -0.55 8.24 8.69 1dabA1 VAL 96 HA -0.07 0.07 0.64 -0.75 4.13 4.02 1dabA1 VAL 96 HB -0.04 0.04 0.00 -0.04 2.12 2.08 1dabA1 VAL 96 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 1dabA1 VAL 96 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1dabA1 GLY 97 H -0.09 0.00 -0.12 -0.55 8.43 7.68 1dabA1 GLY 97 HA2 -0.14 0.20 0.33 -0.51 4.01 3.89 1dabA1 GLY 97 HA3 -0.12 0.05 0.12 -0.51 4.01 3.55 1dabA1 ASP 98 H -0.37 0.14 0.10 -0.55 8.40 7.73 1dabA1 ASP 98 HA -0.67 0.05 0.55 -0.75 4.63 3.81 1dabA1 ASP 98 HB2 -1.06 -0.01 0.15 -0.04 2.71 1.74 1dabA1 ASP 98 HB3 -2.76 -0.11 0.07 -0.04 2.70 -0.14 1dabA1 THR 99 H -0.42 0.06 0.18 -0.55 8.28 7.56 1dabA1 THR 99 HA -0.16 0.12 0.17 -0.75 4.39 3.77 1dabA1 THR 99 HB 0.03 -0.12 -0.32 -0.04 4.32 3.87 1dabA1 THR 99 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 1dabA1 TRP 100 H -0.17 -0.08 -0.03 -0.55 7.97 7.15 1dabA1 TRP 100 HA -0.04 0.08 0.25 -0.75 4.62 4.16 1dabA1 TRP 100 HB2 -0.02 0.07 -0.12 -0.04 3.23 3.12 1dabA1 TRP 100 HB3 -0.02 -0.04 0.03 -0.04 3.23 3.15 1dabA1 TRP 100 HD1 -0.02 -0.02 0.03 -0.04 7.22 7.17 1dabA1 TRP 100 HE1 -0.01 0.02 0.02 -0.04 10.20 10.19 1dabA1 TRP 100 HE3 -0.00 0.05 -0.01 -0.04 7.59 7.59 1dabA1 TRP 100 HZ2 -0.01 0.02 0.02 -0.04 7.44 7.43 1dabA1 TRP 100 HZ3 0.00 0.03 0.03 -0.04 7.13 7.14 1dabA1 TRP 100 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1dabA1 ASP 101 H 0.05 -0.09 -0.14 -0.55 8.40 7.67 1dabA1 ASP 101 HA 0.16 0.64 0.22 -0.75 4.63 4.90 1dabA1 ASP 101 HB2 -0.20 -0.10 0.07 -0.04 2.71 2.43 1dabA1 ASP 101 HB3 0.04 -0.06 0.08 -0.04 2.70 2.72 1dabA1 ASP 102 H -0.14 0.68 -0.48 -0.55 8.40 7.91 1dabA1 ASP 102 HA -0.33 -0.01 0.62 -0.75 4.63 4.16 1dabA1 ASP 102 HB2 -0.00 0.08 -0.64 -0.04 2.71 2.11 1dabA1 ASP 102 HB3 -0.13 0.05 -0.37 -0.04 2.70 2.21 1dabA1 ASP 103 H -0.95 0.09 0.05 -0.55 8.40 7.04 1dabA1 ASP 103 HA -0.36 0.23 0.39 -0.75 4.63 4.14 1dabA1 ASP 103 HB2 -0.36 -0.09 0.02 -0.04 2.71 2.23 1dabA1 ASP 103 HB3 -0.15 0.07 -0.05 -0.04 2.70 2.53 1dabA1 GLY 104 H -0.16 0.03 -0.38 -0.55 8.43 7.38 1dabA1 GLY 104 HA2 -0.07 0.00 0.12 -0.51 4.01 3.55 1dabA1 GLY 104 HA3 -0.08 -0.02 0.33 -0.51 4.01 3.73 1dabA1 ILE 105 H -0.02 0.08 -0.31 -0.55 8.25 7.44 1dabA1 ILE 105 HA 0.05 0.13 0.14 -0.75 4.18 3.75 1dabA1 ILE 105 HB 0.06 0.17 -0.07 -0.04 1.89 2.00 1dabA1 ILE 105 HG12 0.12 0.25 -0.18 -0.04 1.49 1.65 1dabA1 ILE 105 HG13 0.02 -0.11 -0.23 -0.04 1.21 0.85 1dabA1 ILE 105 HG23 0.15 -0.02 -0.41 -0.04 0.93 0.61 1dabA1 ILE 105 HD13 0.15 0.00 -0.18 -0.04 0.88 0.80 1dabA1 ALA 106 H 0.04 0.66 0.22 -0.55 8.40 8.77 1dabA1 ALA 106 HA 0.00 -0.01 0.75 -0.75 4.34 4.32 1dabA1 ALA 106 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41 1dabA1 LEU 107 H 0.05 0.46 0.14 -0.55 8.37 8.47 1dabA1 LEU 107 HA 0.03 0.30 0.87 -0.75 4.35 4.79 1dabA1 LEU 107 HB2 -0.00 -0.01 -0.16 -0.04 1.64 1.43 1dabA1 LEU 107 HB3 0.01 -0.04 0.05 -0.04 1.64 1.63 1dabA1 LEU 107 HG -0.01 0.03 -0.40 -0.04 1.64 1.22 1dabA1 LEU 107 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 1dabA1 LEU 107 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1dabA1 TYR 108 H 0.12 0.62 0.27 -0.55 8.29 8.74 1dabA1 TYR 108 HA 0.02 0.44 1.02 -0.75 4.56 5.29 1dabA1 TYR 108 HB2 0.03 0.01 -0.16 -0.04 3.06 2.91 1dabA1 TYR 108 HB3 0.00 -0.19 0.19 -0.04 2.98 2.94 1dabA1 TYR 108 HD2 0.02 -0.07 -0.06 -0.04 7.15 7.00 1dabA1 TYR 108 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.66 1dabA1 VAL 109 H -0.33 0.66 0.32 -0.55 8.24 8.34 1dabA1 VAL 109 HA -0.20 0.23 1.01 -0.75 4.13 4.41 1dabA1 VAL 109 HB -0.13 -0.05 0.07 -0.04 2.12 1.97 1dabA1 VAL 109 HG13 -0.09 0.02 -0.26 -0.04 0.97 0.60 1dabA1 VAL 109 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.57 1dabA1 ALA 110 H -0.23 0.71 0.29 -0.55 8.40 8.62 1dabA1 ALA 110 HA -0.20 0.27 0.88 -0.75 4.34 4.54 1dabA1 ALA 110 HB3 -0.30 -0.02 -0.11 -0.04 1.41 0.94 1dabA1 GLY 111 H -0.08 0.36 0.15 -0.55 8.43 8.31 1dabA1 GLY 111 HA2 -0.03 0.02 0.45 -0.51 4.01 3.95 1dabA1 GLY 111 HA3 -0.03 0.23 0.95 -0.51 4.01 4.65 1dabA1 GLU 112 H -0.02 0.09 0.19 -0.55 8.60 8.32 1dabA1 GLU 112 HA -0.02 0.29 0.35 -0.75 4.29 4.15 1dabA1 GLU 112 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 1dabA1 GLU 112 HB3 -0.01 0.00 0.09 -0.04 1.99 2.02 1dabA1 GLU 112 HG2 -0.02 0.08 0.08 -0.04 2.34 2.44 1dabA1 GLU 112 HG3 -0.02 0.03 0.09 -0.04 2.34 2.40 1dabA1 GLN 113 H -0.02 0.05 -0.31 -0.55 8.47 7.64 1dabA1 GLN 113 HA -0.01 0.26 0.85 -0.75 4.36 4.70 1dabA1 GLN 113 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.11 1dabA1 GLN 113 HB3 -0.00 0.03 0.18 -0.04 2.02 2.18 1dabA1 GLN 113 HG2 -0.01 0.12 -0.25 -0.04 2.40 2.22 1dabA1 GLN 113 HG3 -0.01 -0.06 -0.09 -0.04 2.39 2.19 1dabA1 GLN 113 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1dabA1 GLN 113 HE22 -0.00 0.06 -0.01 -0.04 7.69 7.70 1dabA1 ALA 114 H -0.03 0.43 -0.42 -0.55 8.40 7.83 1dabA1 ALA 114 HA -0.02 0.12 0.62 -0.75 4.34 4.31 1dabA1 ALA 114 HB3 -0.06 0.03 -0.35 -0.04 1.41 1.00 1dabA1 GLN 115 H -0.02 0.73 0.40 -0.55 8.47 9.03 1dabA1 GLN 115 HA -0.03 0.37 1.13 -0.75 4.36 5.08 1dabA1 GLN 115 HB2 -0.00 -0.11 0.01 -0.04 2.15 2.00 1dabA1 GLN 115 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.98 1dabA1 GLN 115 HG2 -0.01 0.05 -0.11 -0.04 2.40 2.28 1dabA1 GLN 115 HG3 -0.01 0.03 -0.50 -0.04 2.39 1.87 1dabA1 GLN 115 HE21 0.00 -0.06 -0.09 -0.04 6.97 6.78 1dabA1 GLN 115 HE22 -0.00 0.10 -0.16 -0.04 7.69 7.60 1dabA1 ALA 116 H -0.02 0.54 0.40 -0.55 8.40 8.78 1dabA1 ALA 116 HA -0.00 0.24 0.90 -0.75 4.34 4.72 1dabA1 ALA 116 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.30 1dabA1 SER 117 H 0.01 0.73 0.40 -0.55 8.46 9.05 1dabA1 SER 117 HA 0.00 0.16 1.01 -0.75 4.49 4.91 1dabA1 SER 117 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 1dabA1 SER 117 HB3 0.02 -0.04 0.26 -0.04 3.93 4.13 1dabA1 ILE 118 H -0.00 0.75 0.33 -0.55 8.25 8.78 1dabA1 ILE 118 HA 0.02 0.22 1.12 -0.75 4.18 4.78 1dabA1 ILE 118 HB -0.00 -0.03 0.21 -0.04 1.89 2.02 1dabA1 ILE 118 HG12 -0.00 0.04 -0.21 -0.04 1.49 1.27 1dabA1 ILE 118 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 1dabA1 ILE 118 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1dabA1 ILE 118 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 1dabA1 ALA 119 H 0.01 0.66 0.33 -0.55 8.40 8.85 1dabA1 ALA 119 HA -0.03 0.35 1.09 -0.75 4.34 5.00 1dabA1 ALA 119 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.36 1dabA1 ASP 120 H -0.08 0.54 0.22 -0.55 8.40 8.53 1dabA1 ASP 120 HA -0.14 0.50 0.59 -0.75 4.63 4.83 1dabA1 ASP 120 HB2 -0.75 -0.11 0.10 -0.04 2.71 1.91 1dabA1 ASP 120 HB3 -0.68 0.01 0.30 -0.04 2.70 2.29 1dabA1 SER 121 H -0.05 0.17 -0.01 -0.55 8.46 8.02 1dabA1 SER 121 HA -0.02 0.28 1.04 -0.75 4.49 5.04 1dabA1 SER 121 HB2 -0.00 -0.08 -0.15 -0.04 3.95 3.68 1dabA1 SER 121 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 1dabA1 THR 122 H 0.01 0.50 0.41 -0.55 8.28 8.65 1dabA1 THR 122 HA 0.00 0.19 1.04 -0.75 4.39 4.87 1dabA1 THR 122 HB 0.00 -0.02 0.11 -0.04 4.32 4.38 1dabA1 THR 122 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1dabA1 LEU 123 H 0.00 0.56 0.40 -0.55 8.37 8.79 1dabA1 LEU 123 HA 0.00 0.22 1.07 -0.75 4.35 4.89 1dabA1 LEU 123 HB2 0.00 -0.09 0.29 -0.04 1.64 1.81 1dabA1 LEU 123 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 1dabA1 LEU 123 HG -0.00 -0.00 -0.08 -0.04 1.64 1.52 1dabA1 LEU 123 HD13 -0.00 0.00 -0.13 -0.04 0.93 0.75 1dabA1 LEU 123 HD23 -0.00 0.02 -0.36 -0.04 0.89 0.51 1dabA1 GLN 124 H -0.00 0.84 0.42 -0.55 8.47 9.18 1dabA1 GLN 124 HA -0.00 0.04 1.12 -0.75 4.36 4.77 1dabA1 GLN 124 HB2 -0.01 0.08 0.18 -0.04 2.15 2.36 1dabA1 GLN 124 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1dabA1 GLN 124 HG2 -0.00 -0.05 -0.04 -0.04 2.40 2.27 1dabA1 GLN 124 HG3 0.00 -0.03 -0.23 -0.04 2.39 2.09 1dabA1 GLN 124 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 1dabA1 GLN 124 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 1dabA1 GLY 125 H -0.01 0.12 0.11 -0.55 8.43 8.10 1dabA1 GLY 125 HA2 -0.03 0.15 0.48 -0.51 4.01 4.10 1dabA1 GLY 125 HA3 -0.02 0.23 0.88 -0.51 4.01 4.60 1dabA1 ALA 126 H -0.04 0.16 0.21 -0.55 8.40 8.18 1dabA1 ALA 126 HA 0.00 0.07 0.37 -0.75 4.34 4.03 1dabA1 ALA 126 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.45 1dabA1 GLY 127 H -0.01 0.19 -0.41 -0.55 8.43 7.66 1dabA1 GLY 127 HA2 0.04 0.33 0.80 -0.51 4.01 4.67 1dabA1 GLY 127 HA3 0.02 -0.09 -0.02 -0.51 4.01 3.40 1dabA1 GLY 128 H 0.05 0.30 -0.15 -0.55 8.43 8.08 1dabA1 GLY 128 HA2 0.03 -0.14 0.32 -0.51 4.01 3.71 1dabA1 GLY 128 HA3 0.06 0.40 0.22 -0.51 4.01 4.18 1dabA1 VAL 129 H 0.00 0.62 0.35 -0.55 8.24 8.67 1dabA1 VAL 129 HA 0.06 0.16 1.01 -0.75 4.13 4.60 1dabA1 VAL 129 HB -0.02 -0.02 0.21 -0.04 2.12 2.25 1dabA1 VAL 129 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 1dabA1 VAL 129 HG23 0.00 -0.04 -0.08 -0.04 0.95 0.79 1dabA1 GLN 130 H 0.12 0.62 0.36 -0.55 8.47 9.02 1dabA1 GLN 130 HA 0.14 0.33 1.09 -0.75 4.36 5.17 1dabA1 GLN 130 HB2 0.43 -0.11 0.15 -0.04 2.15 2.58 1dabA1 GLN 130 HB3 0.24 0.02 0.09 -0.04 2.02 2.33 1dabA1 GLN 130 HG2 0.25 -0.02 -0.38 -0.04 2.40 2.22 1dabA1 GLN 130 HG3 0.28 -0.07 -0.11 -0.04 2.39 2.44 1dabA1 GLN 130 HE21 0.16 -0.13 0.05 -0.04 6.97 7.00 1dabA1 GLN 130 HE22 0.23 0.50 0.04 -0.04 7.69 8.42 1dabA1 ILE 131 H -0.01 0.78 0.43 -0.55 8.25 8.90 1dabA1 ILE 131 HA -0.19 0.34 1.03 -0.75 4.18 4.60 1dabA1 ILE 131 HB -0.05 -0.02 0.08 -0.04 1.89 1.87 1dabA1 ILE 131 HG12 -0.07 -0.00 -0.13 -0.04 1.49 1.25 1dabA1 ILE 131 HG13 -0.04 -0.07 -0.58 -0.04 1.21 0.47 1dabA1 ILE 131 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1dabA1 ILE 131 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 1dabA1 GLU 132 H -0.20 0.67 0.46 -0.55 8.60 8.99 1dabA1 GLU 132 HA -0.08 0.04 0.60 -0.75 4.29 4.09 1dabA1 GLU 132 HB2 -0.08 -0.10 0.18 -0.04 2.09 2.05 1dabA1 GLU 132 HB3 -0.10 0.18 -0.14 -0.04 1.99 1.88 1dabA1 GLU 132 HG2 -0.15 0.02 -0.16 -0.04 2.34 2.01 1dabA1 GLU 132 HG3 -0.06 -0.00 -0.22 -0.04 2.34 2.01 1dabA1 ARG 133 H -0.05 0.18 0.21 -0.55 8.46 8.25 1dabA1 ARG 133 HA -0.03 0.12 0.37 -0.75 4.34 4.04 1dabA1 ARG 133 HB2 -0.04 -0.02 -0.03 -0.04 1.90 1.76 1dabA1 ARG 133 HB3 -0.03 0.02 0.17 -0.04 1.80 1.93 1dabA1 ARG 133 HG2 -0.02 0.06 0.05 -0.04 1.67 1.72 1dabA1 ARG 133 HG3 -0.02 -0.06 -0.14 -0.04 1.67 1.40 1dabA1 ARG 133 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1dabA1 ARG 133 HD3 -0.00 0.10 0.00 -0.04 3.22 3.27 1dabA1 GLY 134 H -0.04 0.05 -0.10 -0.55 8.43 7.79 1dabA1 GLY 134 HA2 -0.03 0.13 -0.37 -0.51 4.01 3.23 1dabA1 GLY 134 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 1dabA1 ALA 135 H -0.06 -0.02 -0.39 -0.55 8.40 7.37 1dabA1 ALA 135 HA -0.05 0.39 0.50 -0.75 4.34 4.43 1dabA1 ALA 135 HB3 -0.09 -0.07 -0.11 -0.04 1.41 1.09 1dabA1 ASN 136 H -0.04 0.56 0.30 -0.55 8.53 8.80 1dabA1 ASN 136 HA -0.03 0.28 1.04 -0.75 4.76 5.30 1dabA1 ASN 136 HB2 -0.02 0.03 0.18 -0.04 2.88 3.02 1dabA1 ASN 136 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.69 1dabA1 ASN 136 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 1dabA1 ASN 136 HD22 -0.02 0.11 -0.09 -0.04 7.74 7.69 1dabA1 VAL 137 H -0.03 0.64 0.38 -0.55 8.24 8.68 1dabA1 VAL 137 HA -0.02 0.29 1.06 -0.75 4.13 4.71 1dabA1 VAL 137 HB -0.03 -0.03 0.05 -0.04 2.12 2.06 1dabA1 VAL 137 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.65 1dabA1 VAL 137 HG23 -0.05 -0.02 -0.27 -0.04 0.95 0.57 1dabA1 THR 138 H -0.01 0.64 0.46 -0.55 8.28 8.82 1dabA1 THR 138 HA -0.01 0.27 1.08 -0.75 4.39 4.98 1dabA1 THR 138 HB -0.01 -0.06 0.22 -0.04 4.32 4.43 1dabA1 THR 138 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 1dabA1 VAL 139 H -0.01 0.70 0.41 -0.55 8.24 8.79 1dabA1 VAL 139 HA -0.01 0.25 0.93 -0.75 4.13 4.55 1dabA1 VAL 139 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 1dabA1 VAL 139 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 1dabA1 VAL 139 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 1dabA1 GLN 140 H -0.01 0.81 0.40 -0.55 8.47 9.13 1dabA1 GLN 140 HA -0.01 0.26 1.10 -0.75 4.36 4.96 1dabA1 GLN 140 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.22 1dabA1 GLN 140 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1dabA1 GLN 140 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 1dabA1 GLN 140 HG3 -0.01 -0.07 -0.35 -0.04 2.39 1.92 1dabA1 GLN 140 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1dabA1 GLN 140 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1dabA1 ARG 141 H -0.01 0.64 0.29 -0.55 8.46 8.83 1dabA1 ARG 141 HA -0.01 0.33 0.55 -0.75 4.34 4.45 1dabA1 ARG 141 HB2 -0.04 -0.11 -0.12 -0.04 1.90 1.58 1dabA1 ARG 141 HB3 -0.04 0.01 0.29 -0.04 1.80 2.02 1dabA1 ARG 141 HG2 -0.01 0.07 0.16 -0.04 1.67 1.85 1dabA1 ARG 141 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.69 1dabA1 ARG 141 HD2 -0.01 0.01 0.07 -0.04 3.22 3.25 1dabA1 ARG 141 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 1dabA1 SER 142 H -0.01 0.14 -0.03 -0.55 8.46 8.01 1dabA1 SER 142 HA -0.02 0.24 1.01 -0.75 4.49 4.96 1dabA1 SER 142 HB2 -0.01 -0.07 -0.17 -0.04 3.95 3.66 1dabA1 SER 142 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.97 1dabA1 ALA 143 H -0.00 0.40 0.32 -0.55 8.40 8.57 1dabA1 ALA 143 HA 0.01 0.29 0.70 -0.75 4.34 4.59 1dabA1 ALA 143 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1dabA1 ILE 144 H 0.01 0.84 0.29 -0.55 8.25 8.84 1dabA1 ILE 144 HA 0.00 0.10 0.91 -0.75 4.18 4.44 1dabA1 ILE 144 HB -0.01 -0.02 0.30 -0.04 1.89 2.12 1dabA1 ILE 144 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.41 1dabA1 ILE 144 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.01 1dabA1 ILE 144 HG23 -0.01 0.03 0.06 -0.04 0.93 0.97 1dabA1 ILE 144 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.77 1dabA1 VAL 145 H 0.00 0.42 0.23 -0.55 8.24 8.34 1dabA1 VAL 145 HA 0.01 0.06 0.40 -0.75 4.13 3.84 1dabA1 VAL 145 HB 0.00 -0.08 0.16 -0.04 2.12 2.16 1dabA1 VAL 145 HG13 0.00 0.02 -0.07 -0.04 0.97 0.89 1dabA1 VAL 145 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 1dabA1 ASP 146 H 0.01 -0.08 0.18 -0.55 8.40 7.96 1dabA1 ASP 146 HA 0.02 0.28 0.86 -0.75 4.63 5.04 1dabA1 ASP 146 HB2 0.01 -0.19 0.10 -0.04 2.71 2.59 1dabA1 ASP 146 HB3 0.00 0.37 0.05 -0.04 2.70 3.08 1dabA1 GLY 147 H 0.02 -0.09 0.24 -0.55 8.43 8.06 1dabA1 GLY 147 HA2 0.06 0.28 0.91 -0.51 4.01 4.75 1dabA1 GLY 147 HA3 0.06 -0.12 0.22 -0.51 4.01 3.67 1dabA1 GLY 148 H 0.02 0.12 0.02 -0.55 8.43 8.04 1dabA1 GLY 148 HA2 -0.04 0.00 0.24 -0.51 4.01 3.71 1dabA1 GLY 148 HA3 -0.04 0.24 0.50 -0.51 4.01 4.20 1dabA1 LEU 149 H -0.27 0.72 0.34 -0.55 8.37 8.62 1dabA1 LEU 149 HA -0.21 0.14 0.99 -0.75 4.35 4.51 1dabA1 LEU 149 HB2 -0.08 -0.07 0.01 -0.04 1.64 1.46 1dabA1 LEU 149 HB3 -0.09 -0.00 0.19 -0.04 1.64 1.70 1dabA1 LEU 149 HG -0.06 0.02 -0.24 -0.04 1.64 1.32 1dabA1 LEU 149 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 1dabA1 LEU 149 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1dabA1 HIS 150 H -0.12 0.81 0.35 -0.55 8.41 8.91 1dabA1 HIS 150 HA 0.05 0.13 1.12 -0.75 4.63 5.17 1dabA1 HIS 150 HB2 0.13 -0.03 0.22 -0.04 3.26 3.54 1dabA1 HIS 150 HB3 0.14 -0.05 0.02 -0.04 3.20 3.26 1dabA1 HIS 150 HD2 0.13 0.11 -0.12 -0.04 6.97 7.03 1dabA1 HIS 150 HE1 0.07 0.16 -0.12 -0.04 7.75 7.81 1dabA1 ILE 151 H 0.05 0.88 0.33 -0.55 8.25 8.96 1dabA1 ILE 151 HA -0.02 0.30 1.18 -0.75 4.18 4.88 1dabA1 ILE 151 HB -0.01 -0.02 0.21 -0.04 1.89 2.03 1dabA1 ILE 151 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.26 1dabA1 ILE 151 HG13 -0.01 -0.07 -0.33 -0.04 1.21 0.75 1dabA1 ILE 151 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.73 1dabA1 ILE 151 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 1dabA1 GLY 152 H -0.06 0.66 0.50 -0.55 8.43 8.98 1dabA1 GLY 152 HA2 -0.07 -0.17 0.48 -0.51 4.01 3.75 1dabA1 GLY 152 HA3 -0.04 0.36 0.62 -0.51 4.01 4.44 1dabA1 ALA 153 H -0.05 0.27 0.18 -0.55 8.40 8.25 1dabA1 ALA 153 HA -0.09 0.07 0.37 -0.75 4.34 3.93 1dabA1 ALA 153 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.23 1dabA1 LEU 154 H 0.02 0.10 0.04 -0.55 8.37 7.97 1dabA1 LEU 154 HA 0.01 0.20 0.55 -0.75 4.35 4.36 1dabA1 LEU 154 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1dabA1 LEU 154 HB3 0.02 -0.07 0.19 -0.04 1.64 1.74 1dabA1 LEU 154 HG 0.03 -0.05 -0.30 -0.04 1.64 1.28 1dabA1 LEU 154 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1dabA1 LEU 154 HD23 0.01 0.09 -0.03 -0.04 0.89 0.92 1dabA1 GLN 155 H 0.03 0.11 0.08 -0.55 8.47 8.14 1dabA1 GLN 155 HA 0.03 0.03 0.32 -0.75 4.36 3.98 1dabA1 GLN 155 HB2 0.07 -0.08 0.02 -0.04 2.15 2.12 1dabA1 GLN 155 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1dabA1 GLN 155 HG2 0.05 -0.05 0.02 -0.04 2.40 2.38 1dabA1 GLN 155 HG3 0.06 0.04 -0.01 -0.04 2.39 2.43 1dabA1 GLN 155 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1dabA1 GLN 155 HE22 0.03 0.02 -0.01 -0.04 7.69 7.68 1dabA1 SER 156 H 0.07 0.01 0.11 -0.55 8.46 8.10 1dabA1 SER 156 HA 0.05 -0.07 0.33 -0.75 4.49 4.04 1dabA1 SER 156 HB2 0.03 0.13 0.07 -0.04 3.95 4.14 1dabA1 SER 156 HB3 0.04 0.04 0.05 -0.04 3.93 4.01 1dabA1 LEU 157 H 0.03 -0.01 -0.08 -0.55 8.37 7.77 1dabA1 LEU 157 HA 0.01 0.15 0.58 -0.75 4.35 4.34 1dabA1 LEU 157 HB2 0.02 -0.06 0.16 -0.04 1.64 1.71 1dabA1 LEU 157 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1dabA1 LEU 157 HG 0.02 -0.08 -0.08 -0.04 1.64 1.46 1dabA1 LEU 157 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1dabA1 LEU 157 HD23 0.01 0.07 -0.07 -0.04 0.89 0.86 1dabA1 GLN 158 H 0.01 0.43 0.25 -0.55 8.47 8.61 1dabA1 GLN 158 HA 0.00 0.07 0.62 -0.75 4.36 4.30 1dabA1 GLN 158 HB2 0.01 0.04 -0.15 -0.04 2.15 2.00 1dabA1 GLN 158 HB3 -0.00 0.04 -0.12 -0.04 2.02 1.90 1dabA1 GLN 158 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1dabA1 GLN 158 HG3 0.01 0.03 -0.36 -0.04 2.39 2.03 1dabA1 GLN 158 HE21 -0.02 0.07 -0.10 -0.04 6.97 6.87 1dabA1 GLN 158 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.54 1dabA1 PRO 159 HA -0.00 -0.09 0.43 -0.51 4.44 4.27 1dabA1 PRO 159 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 1dabA1 PRO 159 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1dabA1 PRO 159 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1dabA1 PRO 159 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 1dabA1 PRO 159 HD2 -0.00 0.12 0.21 -0.04 3.68 3.96 1dabA1 PRO 159 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 1dabA1 GLU 160 H -0.00 0.01 0.16 -0.55 8.60 8.22 1dabA1 GLU 160 HA -0.01 0.21 0.91 -0.75 4.29 4.64 1dabA1 GLU 160 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 1dabA1 GLU 160 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.10 1dabA1 GLU 160 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1dabA1 GLU 160 HG3 -0.00 0.27 -0.01 -0.04 2.34 2.55 1dabA1 ASP 161 H -0.01 0.24 0.14 -0.55 8.40 8.22 1dabA1 ASP 161 HA -0.01 0.05 0.40 -0.75 4.63 4.32 1dabA1 ASP 161 HB2 -0.01 0.28 -0.18 -0.04 2.71 2.75 1dabA1 ASP 161 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1dabA1 LEU 162 H -0.01 0.08 0.13 -0.55 8.37 8.02 1dabA1 LEU 162 HA -0.01 0.18 0.75 -0.75 4.35 4.52 1dabA1 LEU 162 HB2 -0.01 0.02 0.23 -0.04 1.64 1.84 1dabA1 LEU 162 HB3 -0.01 0.03 0.04 -0.04 1.64 1.65 1dabA1 LEU 162 HG -0.01 -0.08 0.05 -0.04 1.64 1.56 1dabA1 LEU 162 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 1dabA1 LEU 162 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1dabA1 PRO 163 HA -0.01 0.09 0.44 -0.51 4.44 4.44 1dabA1 PRO 163 HB2 -0.02 0.20 -0.08 -0.04 2.28 2.34 1dabA1 PRO 163 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.08 1dabA1 PRO 163 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1dabA1 PRO 163 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1dabA1 PRO 163 HD2 -0.01 -0.04 0.23 -0.04 3.68 3.81 1dabA1 PRO 163 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 1dabA1 PRO 164 HA -0.02 0.22 0.63 -0.51 4.44 4.76 1dabA1 PRO 164 HB2 -0.02 0.11 -0.26 -0.04 2.28 2.07 1dabA1 PRO 164 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.88 1dabA1 PRO 164 HG2 -0.02 0.02 -0.04 -0.04 2.03 1.95 1dabA1 PRO 164 HG3 -0.01 0.01 0.01 -0.04 2.03 1.99 1dabA1 PRO 164 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1dabA1 PRO 164 HD3 -0.01 0.11 0.18 -0.04 3.65 3.88 1dabA1 SER 165 H -0.03 0.38 0.36 -0.55 8.46 8.62 1dabA1 SER 165 HA -0.04 0.29 0.50 -0.75 4.49 4.48 1dabA1 SER 165 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.96 1dabA1 SER 165 HB3 -0.04 0.09 -0.06 -0.04 3.93 3.88 1dabA1 ARG 166 H -0.03 0.64 0.28 -0.55 8.46 8.79 1dabA1 ARG 166 HA -0.02 0.16 0.93 -0.75 4.34 4.65 1dabA1 ARG 166 HB2 -0.02 -0.01 0.15 -0.04 1.90 1.98 1dabA1 ARG 166 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 1dabA1 ARG 166 HG2 -0.02 -0.00 -0.10 -0.04 1.67 1.51 1dabA1 ARG 166 HG3 -0.02 0.19 -0.34 -0.04 1.67 1.46 1dabA1 ARG 166 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 1dabA1 ARG 166 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1dabA1 VAL 167 H -0.02 0.79 0.36 -0.55 8.24 8.83 1dabA1 VAL 167 HA -0.02 0.30 1.14 -0.75 4.13 4.80 1dabA1 VAL 167 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1dabA1 VAL 167 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 1dabA1 VAL 167 HG23 -0.03 -0.02 -0.21 -0.04 0.95 0.65 1dabA1 VAL 168 H -0.02 0.67 0.43 -0.55 8.24 8.77 1dabA1 VAL 168 HA -0.01 0.21 1.16 -0.75 4.13 4.74 1dabA1 VAL 168 HB -0.01 -0.06 0.23 -0.04 2.12 2.24 1dabA1 VAL 168 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 1dabA1 VAL 168 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1dabA1 LEU 169 H -0.00 0.88 0.51 -0.55 8.37 9.21 1dabA1 LEU 169 HA -0.01 0.27 1.26 -0.75 4.35 5.12 1dabA1 LEU 169 HB2 -0.00 -0.04 0.16 -0.04 1.64 1.71 1dabA1 LEU 169 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.64 1dabA1 LEU 169 HG -0.01 -0.00 -0.12 -0.04 1.64 1.47 1dabA1 LEU 169 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1dabA1 LEU 169 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.61 1dabA1 ARG 170 H -0.01 0.62 0.40 -0.55 8.46 8.91 1dabA1 ARG 170 HA -0.00 0.34 1.21 -0.75 4.34 5.13 1dabA1 ARG 170 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.83 1dabA1 ARG 170 HB3 -0.01 -0.06 0.17 -0.04 1.80 1.87 1dabA1 ARG 170 HG2 -0.00 -0.10 -0.03 -0.04 1.67 1.49 1dabA1 ARG 170 HG3 -0.00 0.13 -0.04 -0.04 1.67 1.71 1dabA1 ARG 170 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 1dabA1 ARG 170 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1dabA1 ASP 171 H -0.01 0.84 0.44 -0.55 8.40 9.12 1dabA1 ASP 171 HA -0.01 -0.03 0.21 -0.75 4.63 4.05 1dabA1 ASP 171 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 1dabA1 ASP 171 HB3 0.00 -0.04 0.32 -0.04 2.70 2.94 1dabA1 THR 172 H -0.01 0.33 -0.10 -0.55 8.28 7.95 1dabA1 THR 172 HA 0.01 0.38 1.15 -0.75 4.39 5.18 1dabA1 THR 172 HB -0.00 -0.22 -0.21 -0.04 4.32 3.85 1dabA1 THR 172 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1dabA1 ASN 173 H 0.03 0.39 0.32 -0.55 8.53 8.72 1dabA1 ASN 173 HA 0.05 0.08 0.78 -0.75 4.76 4.92 1dabA1 ASN 173 HB2 0.05 -0.03 0.14 -0.04 2.88 2.99 1dabA1 ASN 173 HB3 0.08 0.14 0.13 -0.04 2.79 3.10 1dabA1 ASN 173 HD21 0.11 -0.01 -0.00 -0.04 7.03 7.09 1dabA1 ASN 173 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 1dabA1 VAL 174 H 0.05 0.72 0.42 -0.55 8.24 8.87 1dabA1 VAL 174 HA 0.01 0.06 0.99 -0.75 4.13 4.44 1dabA1 VAL 174 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 1dabA1 VAL 174 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1dabA1 VAL 174 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 1dabA1 THR 175 H 0.02 0.50 0.24 -0.55 8.28 8.50 1dabA1 THR 175 HA 0.05 0.37 1.07 -0.75 4.39 5.13 1dabA1 THR 175 HB 0.02 0.27 0.09 -0.04 4.32 4.66 1dabA1 THR 175 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 1dabA1 ALA 176 H 0.06 0.64 0.23 -0.55 8.40 8.78 1dabA1 ALA 176 HA 0.06 0.15 0.63 -0.75 4.34 4.42 1dabA1 ALA 176 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46 1dabA1 VAL 177 H 0.03 0.51 0.16 -0.55 8.24 8.39 1dabA1 VAL 177 HA 0.01 0.05 0.57 -0.75 4.13 4.01 1dabA1 VAL 177 HB 0.01 0.35 0.29 -0.04 2.12 2.73 1dabA1 VAL 177 HG13 0.00 -0.12 -0.04 -0.04 0.97 0.77 1dabA1 VAL 177 HG23 0.00 -0.01 0.11 -0.04 0.95 1.02 1dabA1 PRO 178 HA 0.02 0.17 0.27 -0.51 4.44 4.38 1dabA1 PRO 178 HB2 -0.00 -0.03 -0.04 -0.04 2.28 2.17 1dabA1 PRO 178 HB3 -0.00 0.07 0.01 -0.04 2.02 2.05 1dabA1 PRO 178 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1dabA1 PRO 178 HG3 -0.02 0.14 0.01 -0.04 2.03 2.11 1dabA1 PRO 178 HD2 -0.01 -0.05 0.17 -0.04 3.68 3.75 1dabA1 PRO 178 HD3 -0.01 0.21 0.13 -0.04 3.65 3.94 1dabA1 ALA 179 H 0.00 0.01 -0.28 -0.55 8.40 7.59 1dabA1 ALA 179 HA 0.01 -0.01 0.26 -0.75 4.34 3.84 1dabA1 ALA 179 HB3 0.00 -0.04 -0.05 -0.04 1.41 1.28 1dabA1 SER 180 H 0.01 0.09 -0.22 -0.55 8.46 7.79 1dabA1 SER 180 HA -0.01 0.05 0.71 -0.75 4.49 4.49 1dabA1 SER 180 HB2 0.03 0.45 0.32 -0.04 3.95 4.71 1dabA1 SER 180 HB3 0.02 -0.20 0.30 -0.04 3.93 4.00 1dabA1 GLY 181 H -0.01 0.18 -0.21 -0.55 8.43 7.85 1dabA1 GLY 181 HA2 0.01 0.13 0.05 -0.51 4.01 3.70 1dabA1 GLY 181 HA3 -0.01 -0.10 0.32 -0.51 4.01 3.70 1dabA1 ALA 182 H 0.04 1.09 0.25 -0.55 8.40 9.23 1dabA1 ALA 182 HA -0.03 0.28 0.51 -0.75 4.34 4.35 1dabA1 ALA 182 HB3 0.18 0.02 0.01 -0.04 1.41 1.58 1dabA1 PRO 183 HA 0.07 -0.08 0.43 -0.51 4.44 4.35 1dabA1 PRO 183 HB2 0.05 -0.02 -0.14 -0.04 2.28 2.13 1dabA1 PRO 183 HB3 0.04 -0.09 0.00 -0.04 2.02 1.93 1dabA1 PRO 183 HG2 0.01 0.21 -0.78 -0.04 2.03 1.42 1dabA1 PRO 183 HG3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1dabA1 PRO 183 HD2 -0.00 0.40 0.11 -0.04 3.68 4.14 1dabA1 PRO 183 HD3 -0.05 0.39 0.37 -0.04 3.65 4.31 1dabA1 ALA 184 H 0.13 0.34 -0.20 -0.55 8.40 8.13 1dabA1 ALA 184 HA 0.11 0.55 0.79 -0.75 4.34 5.04 1dabA1 ALA 184 HB3 0.07 -0.02 -0.31 -0.04 1.41 1.11 1dabA1 ALA 185 H 0.14 0.59 0.19 -0.55 8.40 8.78 1dabA1 ALA 185 HA 0.11 0.01 0.35 -0.75 4.34 4.07 1dabA1 ALA 185 HB3 0.12 0.01 -0.23 -0.04 1.41 1.27 1dabA1 VAL 186 H 0.06 0.59 0.15 -0.55 8.24 8.49 1dabA1 VAL 186 HA -0.05 0.28 1.00 -0.75 4.13 4.60 1dabA1 VAL 186 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 1dabA1 VAL 186 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.65 1dabA1 VAL 186 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 1dabA1 SER 187 H 0.05 0.73 0.33 -0.55 8.46 9.02 1dabA1 SER 187 HA 0.05 0.19 1.03 -0.75 4.49 5.01 1dabA1 SER 187 HB2 0.11 -0.04 -0.02 -0.04 3.95 3.95 1dabA1 SER 187 HB3 0.15 -0.01 -0.17 -0.04 3.93 3.87 1dabA1 VAL 188 H 0.02 0.75 0.27 -0.55 8.24 8.72 1dabA1 VAL 188 HA 0.01 0.18 0.81 -0.75 4.13 4.37 1dabA1 VAL 188 HB -0.00 -0.07 0.18 -0.04 2.12 2.19 1dabA1 VAL 188 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 1dabA1 VAL 188 HG23 0.00 0.00 -0.22 -0.04 0.95 0.69 1dabA1 LEU 189 H 0.00 0.75 0.18 -0.55 8.37 8.75 1dabA1 LEU 189 HA 0.00 0.17 1.07 -0.75 4.35 4.84 1dabA1 LEU 189 HB2 -0.01 -0.05 -0.21 -0.04 1.64 1.33 1dabA1 LEU 189 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.46 1dabA1 LEU 189 HG 0.04 0.06 -0.34 -0.04 1.64 1.36 1dabA1 LEU 189 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.71 1dabA1 LEU 189 HD23 0.03 0.01 -0.25 -0.04 0.89 0.64 1dabA1 GLY 190 H -0.01 0.46 0.23 -0.55 8.43 8.57 1dabA1 GLY 190 HA2 -0.01 0.28 0.49 -0.51 4.01 4.26 1dabA1 GLY 190 HA3 -0.01 -0.03 0.56 -0.51 4.01 4.02 1dabA1 ALA 191 H -0.02 0.08 0.18 -0.55 8.40 8.10 1dabA1 ALA 191 HA -0.01 0.15 0.50 -0.75 4.34 4.22 1dabA1 ALA 191 HB3 -0.02 -0.01 0.20 -0.04 1.41 1.54 1dabA1 SER 192 H -0.01 0.60 0.26 -0.55 8.46 8.76 1dabA1 SER 192 HA -0.02 0.15 0.82 -0.75 4.49 4.69 1dabA1 SER 192 HB2 -0.01 -0.06 -0.23 -0.04 3.95 3.61 1dabA1 SER 192 HB3 -0.02 -0.06 -0.06 -0.04 3.93 3.75 1dabA1 GLU 193 H -0.01 0.53 0.27 -0.55 8.60 8.84 1dabA1 GLU 193 HA -0.00 0.32 1.06 -0.75 4.29 4.92 1dabA1 GLU 193 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.20 1dabA1 GLU 193 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1dabA1 GLU 193 HG2 -0.00 0.01 0.08 -0.04 2.34 2.38 1dabA1 GLU 193 HG3 -0.01 -0.01 -0.42 -0.04 2.34 1.86 1dabA1 LEU 194 H 0.01 0.62 0.43 -0.55 8.37 8.88 1dabA1 LEU 194 HA -0.00 0.37 1.12 -0.75 4.35 5.08 1dabA1 LEU 194 HB2 -0.00 0.02 -0.09 -0.04 1.64 1.53 1dabA1 LEU 194 HB3 0.01 -0.05 0.10 -0.04 1.64 1.65 1dabA1 LEU 194 HG 0.01 -0.08 -0.46 -0.04 1.64 1.08 1dabA1 LEU 194 HD13 -0.00 0.03 -0.13 -0.04 0.93 0.78 1dabA1 LEU 194 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 1dabA1 THR 195 H 0.01 0.66 0.41 -0.55 8.28 8.80 1dabA1 THR 195 HA 0.08 0.11 1.02 -0.75 4.39 4.85 1dabA1 THR 195 HB -0.02 -0.03 0.21 -0.04 4.32 4.45 1dabA1 THR 195 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 1dabA1 LEU 196 H 0.11 0.70 0.25 -0.55 8.37 8.88 1dabA1 LEU 196 HA 0.02 0.24 1.00 -0.75 4.35 4.85 1dabA1 LEU 196 HB2 0.01 -0.03 -0.17 -0.04 1.64 1.41 1dabA1 LEU 196 HB3 0.02 -0.07 0.02 -0.04 1.64 1.56 1dabA1 LEU 196 HG -0.00 0.07 -0.05 -0.04 1.64 1.61 1dabA1 LEU 196 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1dabA1 LEU 196 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.51 1dabA1 ASP 197 H 0.01 0.60 0.33 -0.55 8.40 8.80 1dabA1 ASP 197 HA 0.03 0.18 0.98 -0.75 4.63 5.07 1dabA1 ASP 197 HB2 0.02 0.01 -0.01 -0.04 2.71 2.69 1dabA1 ASP 197 HB3 0.00 -0.02 0.25 -0.04 2.70 2.89 1dabA1 GLY 198 H -0.01 0.68 0.17 -0.55 8.43 8.71 1dabA1 GLY 198 HA2 -0.06 0.30 0.60 -0.51 4.01 4.35 1dabA1 GLY 198 HA3 -0.03 -0.05 0.62 -0.51 4.01 4.04 1dabA1 GLY 199 H -0.20 0.22 0.25 -0.55 8.43 8.15 1dabA1 GLY 199 HA2 -0.08 -0.08 0.20 -0.51 4.01 3.55 1dabA1 GLY 199 HA3 -0.06 0.34 0.78 -0.51 4.01 4.56 1dabA1 HIS 200 H 0.06 0.15 0.13 -0.55 8.41 8.20 1dabA1 HIS 200 HA 0.02 0.12 1.05 -0.75 4.63 5.08 1dabA1 HIS 200 HB2 0.01 -0.04 0.14 -0.04 3.26 3.33 1dabA1 HIS 200 HB3 0.02 0.06 0.01 -0.04 3.20 3.25 1dabA1 HIS 200 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.88 1dabA1 HIS 200 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1dabA1 ILE 201 H 0.09 0.71 0.40 -0.55 8.25 8.90 1dabA1 ILE 201 HA 0.07 0.33 1.18 -0.75 4.18 5.00 1dabA1 ILE 201 HB 0.08 0.00 0.25 -0.04 1.89 2.19 1dabA1 ILE 201 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 1dabA1 ILE 201 HG13 0.03 -0.11 -0.38 -0.04 1.21 0.71 1dabA1 ILE 201 HG23 0.10 0.01 -0.15 -0.04 0.93 0.84 1dabA1 ILE 201 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1dabA1 THR 202 H 0.08 0.57 0.39 -0.55 8.28 8.77 1dabA1 THR 202 HA 0.10 0.55 1.04 -0.75 4.39 5.33 1dabA1 THR 202 HB 0.01 -0.09 -0.03 -0.04 4.32 4.17 1dabA1 THR 202 HG23 0.05 -0.04 -0.27 -0.04 1.22 0.92 1dabA1 GLY 203 H 0.06 0.32 0.33 -0.55 8.43 8.59 1dabA1 GLY 203 HA2 0.01 0.23 0.37 -0.51 4.01 4.11 1dabA1 GLY 203 HA3 0.08 0.09 0.97 -0.51 4.01 4.64 1dabA1 GLY 204 H 0.14 0.24 -0.01 -0.55 8.43 8.25 1dabA1 GLY 204 HA2 0.18 0.13 -0.06 -0.51 4.01 3.75 1dabA1 GLY 204 HA3 0.30 0.37 0.69 -0.51 4.01 4.86 1dabA1 ARG 205 H 0.14 0.65 0.15 -0.55 8.46 8.85 1dabA1 ARG 205 HA 0.13 0.01 0.40 -0.75 4.34 4.12 1dabA1 ARG 205 HB2 0.07 0.11 -0.12 -0.04 1.90 1.92 1dabA1 ARG 205 HB3 0.08 -0.09 0.06 -0.04 1.80 1.81 1dabA1 ARG 205 HG2 0.08 -0.03 -0.07 -0.04 1.67 1.61 1dabA1 ARG 205 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.63 1dabA1 ARG 205 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 1dabA1 ARG 205 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.10 1dabA1 ALA 206 H 0.13 0.50 0.24 -0.55 8.40 8.72 1dabA1 ALA 206 HA 0.15 0.29 0.97 -0.75 4.34 4.99 1dabA1 ALA 206 HB3 0.07 -0.06 0.16 -0.04 1.41 1.54 1dabA1 ALA 207 H 0.04 0.49 0.18 -0.55 8.40 8.57 1dabA1 ALA 207 HA -1.14 0.16 0.59 -0.75 4.34 3.19 1dabA1 ALA 207 HB3 -0.17 -0.03 -0.22 -0.04 1.41 0.94 1dabA1 GLY 208 H -0.76 0.51 0.29 -0.55 8.43 7.93 1dabA1 GLY 208 HA2 0.37 0.34 0.71 -0.51 4.01 4.92 1dabA1 GLY 208 HA3 0.16 0.04 0.44 -0.51 4.01 4.15 1dabA1 VAL 209 H -0.12 0.65 0.34 -0.55 8.24 8.56 1dabA1 VAL 209 HA 0.00 0.33 1.02 -0.75 4.13 4.73 1dabA1 VAL 209 HB -0.04 -0.04 0.15 -0.04 2.12 2.15 1dabA1 VAL 209 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.66 1dabA1 VAL 209 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1dabA1 ALA 210 H 0.00 0.69 0.33 -0.55 8.40 8.88 1dabA1 ALA 210 HA -0.05 0.25 1.02 -0.75 4.34 4.81 1dabA1 ALA 210 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.31 1dabA1 ALA 211 H -0.04 0.72 0.26 -0.55 8.40 8.79 1dabA1 ALA 211 HA -0.01 0.38 0.96 -0.75 4.34 4.92 1dabA1 ALA 211 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.25 1dabA1 MET 212 H -0.01 0.66 0.32 -0.55 8.47 8.90 1dabA1 MET 212 HA -0.02 0.30 1.10 -0.75 4.52 5.15 1dabA1 MET 212 HB2 0.00 -0.03 0.05 -0.04 2.15 2.14 1dabA1 MET 212 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1dabA1 MET 212 HG2 -0.00 -0.05 -0.31 -0.04 2.63 2.23 1dabA1 MET 212 HG3 0.01 0.18 -0.11 -0.04 2.56 2.59 1dabA1 MET 212 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 1dabA1 GLN 213 H -0.01 0.33 0.23 -0.55 8.47 8.47 1dabA1 GLN 213 HA -0.01 0.08 0.45 -0.75 4.36 4.13 1dabA1 GLN 213 HB2 -0.00 -0.03 0.01 -0.04 2.15 2.09 1dabA1 GLN 213 HB3 -0.01 0.03 0.23 -0.04 2.02 2.23 1dabA1 GLN 213 HG2 -0.01 0.04 0.10 -0.04 2.40 2.49 1dabA1 GLN 213 HG3 -0.00 -0.06 -0.02 -0.04 2.39 2.27 1dabA1 GLN 213 HE21 0.01 -0.06 0.04 -0.04 6.97 6.92 1dabA1 GLN 213 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1dabA1 GLY 214 H -0.01 0.50 0.06 -0.55 8.43 8.43 1dabA1 GLY 214 HA2 -0.01 0.06 0.45 -0.51 4.01 4.00 1dabA1 GLY 214 HA3 -0.01 0.02 0.67 -0.51 4.01 4.18 1dabA1 ALA 215 H -0.01 -0.03 -0.39 -0.55 8.40 7.43 1dabA1 ALA 215 HA -0.01 0.29 0.52 -0.75 4.34 4.40 1dabA1 ALA 215 HB3 -0.01 -0.06 -0.09 -0.04 1.41 1.22 1dabA1 VAL 216 H -0.00 0.48 0.31 -0.55 8.24 8.48 1dabA1 VAL 216 HA -0.00 0.16 0.92 -0.75 4.13 4.45 1dabA1 VAL 216 HB 0.00 -0.02 0.27 -0.04 2.12 2.33 1dabA1 VAL 216 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.88 1dabA1 VAL 216 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1dabA1 VAL 217 H 0.00 0.69 0.37 -0.55 8.24 8.75 1dabA1 VAL 217 HA 0.02 0.26 1.16 -0.75 4.13 4.82 1dabA1 VAL 217 HB -0.01 -0.03 0.16 -0.04 2.12 2.19 1dabA1 VAL 217 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1dabA1 VAL 217 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 1dabA1 HIS 218 H 0.09 0.64 0.33 -0.55 8.41 8.92 1dabA1 HIS 218 HA -0.01 0.19 1.16 -0.75 4.63 5.22 1dabA1 HIS 218 HB2 -0.01 -0.00 -0.04 -0.04 3.26 3.16 1dabA1 HIS 218 HB3 -0.01 -0.06 0.31 -0.04 3.20 3.40 1dabA1 HIS 218 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1dabA1 HIS 218 HE1 -0.01 -0.05 -0.15 -0.04 7.75 7.49 1dabA1 LEU 219 H -0.17 0.53 0.27 -0.55 8.37 8.45 1dabA1 LEU 219 HA 0.00 0.14 0.71 -0.75 4.35 4.45 1dabA1 LEU 219 HB2 -0.07 -0.01 0.16 -0.04 1.64 1.68 1dabA1 LEU 219 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1dabA1 LEU 219 HG -0.04 -0.04 -0.09 -0.04 1.64 1.43 1dabA1 LEU 219 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1dabA1 LEU 219 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 1dabA1 GLN 220 H 0.02 0.54 0.37 -0.55 8.47 8.85 1dabA1 GLN 220 HA -0.02 0.29 0.91 -0.75 4.36 4.79 1dabA1 GLN 220 HB2 0.19 0.02 -0.13 -0.04 2.15 2.19 1dabA1 GLN 220 HB3 0.13 0.09 0.25 -0.04 2.02 2.44 1dabA1 GLN 220 HG2 0.04 -0.05 -0.06 -0.04 2.40 2.30 1dabA1 GLN 220 HG3 0.05 -0.00 0.07 -0.04 2.39 2.46 1dabA1 GLN 220 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 1dabA1 GLN 220 HE22 0.11 0.05 0.01 -0.04 7.69 7.83 1dabA1 ARG 221 H -0.00 0.48 0.21 -0.55 8.46 8.59 1dabA1 ARG 221 HA -0.02 0.30 0.52 -0.75 4.34 4.39 1dabA1 ARG 221 HB2 -0.01 -0.09 -0.09 -0.04 1.90 1.67 1dabA1 ARG 221 HB3 -0.03 -0.05 0.35 -0.04 1.80 2.03 1dabA1 ARG 221 HG2 -0.00 0.03 0.12 -0.04 1.67 1.78 1dabA1 ARG 221 HG3 0.01 0.01 0.06 -0.04 1.67 1.70 1dabA1 ARG 221 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1dabA1 ARG 221 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1dabA1 ALA 222 H -0.03 0.12 -0.11 -0.55 8.40 7.83 1dabA1 ALA 222 HA -0.12 0.38 1.01 -0.75 4.34 4.86 1dabA1 ALA 222 HB3 -0.03 0.00 -0.17 -0.04 1.41 1.18 1dabA1 THR 223 H -0.07 0.43 0.42 -0.55 8.28 8.51 1dabA1 THR 223 HA 0.04 0.16 1.16 -0.75 4.39 4.99 1dabA1 THR 223 HB 0.11 0.00 0.13 -0.04 4.32 4.52 1dabA1 THR 223 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 1dabA1 ILE 224 H 0.09 0.67 0.40 -0.55 8.25 8.86 1dabA1 ILE 224 HA 0.14 0.43 1.32 -0.75 4.18 5.32 1dabA1 ILE 224 HB 0.11 -0.07 0.29 -0.04 1.89 2.18 1dabA1 ILE 224 HG12 0.07 0.05 -0.03 -0.04 1.49 1.54 1dabA1 ILE 224 HG13 0.05 -0.11 -0.41 -0.04 1.21 0.70 1dabA1 ILE 224 HG23 0.23 0.03 0.04 -0.04 0.93 1.20 1dabA1 ILE 224 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 1dabA1 ARG 225 H 0.13 0.42 0.27 -0.55 8.46 8.73 1dabA1 ARG 225 HA 0.06 0.24 1.03 -0.75 4.34 4.92 1dabA1 ARG 225 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1dabA1 ARG 225 HB3 -0.08 -0.15 0.12 -0.04 1.80 1.65 1dabA1 ARG 225 HG2 0.03 0.03 -0.06 -0.04 1.67 1.63 1dabA1 ARG 225 HG3 0.07 -0.07 -0.14 -0.04 1.67 1.48 1dabA1 ARG 225 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1dabA1 ARG 225 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1dabA1 ARG 226 H -0.53 0.11 0.22 -0.55 8.46 7.71 1dabA1 ARG 226 HA -0.91 0.22 0.62 -0.75 4.34 3.51 1dabA1 ARG 226 HB2 -2.15 0.05 0.08 -0.04 1.90 -0.15 1dabA1 ARG 226 HB3 -0.75 -0.11 0.04 -0.04 1.80 0.94 1dabA1 ARG 226 HG2 -0.85 0.06 -0.02 -0.04 1.67 0.81 1dabA1 ARG 226 HG3 -2.60 0.09 -0.06 -0.04 1.67 -0.94 1dabA1 ARG 226 HD2 -0.51 -0.09 -0.05 -0.04 3.22 2.53 1dabA1 ARG 226 HD3 -0.39 -0.05 -0.13 -0.04 3.22 2.62 1dabA1 GLY 227 H -0.25 -0.09 -0.01 -0.55 8.43 7.53 1dabA1 GLY 227 HA2 -0.16 0.09 0.34 -0.51 4.01 3.77 1dabA1 GLY 227 HA3 -0.12 -0.04 0.31 -0.51 4.01 3.64 1dabA1 ASP 228 H -0.06 0.22 0.20 -0.55 8.40 8.20 1dabA1 ASP 228 HA -0.03 -0.00 0.21 -0.75 4.63 4.06 1dabA1 ASP 228 HB2 -0.01 -0.25 0.18 -0.04 2.71 2.59 1dabA1 ASP 228 HB3 -0.01 0.27 0.32 -0.04 2.70 3.24 1dabA1 ALA 229 H -0.01 0.23 0.08 -0.55 8.40 8.16 1dabA1 ALA 229 HA -0.01 -0.05 0.41 -0.75 4.34 3.93 1dabA1 ALA 229 HB3 -0.02 0.02 0.21 -0.04 1.41 1.58 1dabA1 LEU 230 H -0.01 0.03 0.16 -0.55 8.37 8.01 1dabA1 LEU 230 HA -0.01 -0.04 0.33 -0.75 4.35 3.88 1dabA1 LEU 230 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.62 1dabA1 LEU 230 HB3 -0.01 0.15 0.27 -0.04 1.64 2.01 1dabA1 LEU 230 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1dabA1 LEU 230 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.71 1dabA1 LEU 230 HD23 -0.01 -0.06 -0.00 -0.04 0.89 0.78 1dabA1 ALA 231 H -0.01 0.05 -0.06 -0.55 8.40 7.84 1dabA1 ALA 231 HA -0.00 0.01 0.23 -0.75 4.34 3.82 1dabA1 ALA 231 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1dabA1 GLY 232 H -0.01 0.20 0.08 -0.55 8.43 8.16 1dabA1 GLY 232 HA2 -0.02 0.05 0.19 -0.51 4.01 3.72 1dabA1 GLY 232 HA3 -0.02 0.05 0.64 -0.51 4.01 4.17 1dabA1 GLY 233 H -0.03 0.12 0.15 -0.55 8.43 8.12 1dabA1 GLY 233 HA2 -0.02 0.20 0.89 -0.51 4.01 4.56 1dabA1 GLY 233 HA3 -0.04 0.02 0.39 -0.51 4.01 3.88 1dabA1 ALA 234 H -0.02 0.12 0.15 -0.55 8.40 8.10 1dabA1 ALA 234 HA -0.01 0.22 0.70 -0.75 4.34 4.50 1dabA1 ALA 234 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 1dabA1 VAL 235 H 0.00 0.15 0.07 -0.55 8.24 7.91 1dabA1 VAL 235 HA 0.00 0.23 0.93 -0.75 4.13 4.53 1dabA1 VAL 235 HB 0.00 0.04 0.08 -0.04 2.12 2.20 1dabA1 VAL 235 HG13 -0.00 -0.02 -0.29 -0.04 0.97 0.61 1dabA1 VAL 235 HG23 0.00 -0.02 0.12 -0.04 0.95 1.00 1dabA1 PRO 236 HA 0.02 0.13 0.57 -0.51 4.44 4.66 1dabA1 PRO 236 HB2 0.05 -0.06 0.19 -0.04 2.28 2.42 1dabA1 PRO 236 HB3 0.04 0.04 0.04 -0.04 2.02 2.09 1dabA1 PRO 236 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1dabA1 PRO 236 HG3 0.01 -0.02 -0.07 -0.04 2.03 1.91 1dabA1 PRO 236 HD2 0.01 0.19 -0.06 -0.04 3.68 3.77 1dabA1 PRO 236 HD3 -0.00 0.41 -0.50 -0.04 3.65 3.52 1dabA1 GLY 237 H 0.03 0.10 0.12 -0.55 8.43 8.14 1dabA1 GLY 237 HA2 0.02 0.17 0.70 -0.51 4.01 4.38 1dabA1 GLY 237 HA3 0.03 0.05 0.17 -0.51 4.01 3.75 1dabA1 GLY 238 H 0.01 0.21 0.08 -0.55 8.43 8.18 1dabA1 GLY 238 HA2 0.00 0.01 0.58 -0.51 4.01 4.09 1dabA1 GLY 238 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1dabA1 ALA 239 H 0.01 0.12 0.15 -0.55 8.40 8.14 1dabA1 ALA 239 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 1dabA1 ALA 239 HB3 0.00 0.11 -0.29 -0.04 1.41 1.19 1dabA1 VAL 240 H 0.03 0.09 0.04 -0.55 8.24 7.85 1dabA1 VAL 240 HA 0.05 0.00 0.09 -0.75 4.13 3.52 1dabA1 VAL 240 HB 0.04 -0.29 -0.24 -0.04 2.12 1.58 1dabA1 VAL 240 HG13 0.12 0.00 -0.04 -0.04 0.97 1.01 1dabA1 VAL 240 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 1dabA1 PRO 241 HA 0.02 -0.02 0.25 -0.51 4.44 4.18 1dabA1 PRO 241 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 1dabA1 PRO 241 HB3 0.01 0.10 -0.03 -0.04 2.02 2.06 1dabA1 PRO 241 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1dabA1 PRO 241 HG3 0.00 0.07 0.03 -0.04 2.03 2.10 1dabA1 PRO 241 HD2 0.01 -0.06 0.33 -0.04 3.68 3.91 1dabA1 PRO 241 HD3 0.01 0.26 0.48 -0.04 3.65 4.35 1dabA1 GLY 242 H 0.01 0.28 -0.24 -0.55 8.43 7.93 1dabA1 GLY 242 HA2 -0.00 0.10 0.14 -0.51 4.01 3.74 1dabA1 GLY 242 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 1dabA1 GLY 243 H 0.03 -0.00 -0.97 -0.55 8.43 6.94 1dabA1 GLY 243 HA2 -0.00 0.06 0.43 -0.51 4.01 3.99 1dabA1 GLY 243 HA3 0.08 -0.12 0.28 -0.51 4.01 3.74 1dabA1 ALA 244 H 0.06 0.03 -0.01 -0.55 8.40 7.93 1dabA1 ALA 244 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 1dabA1 ALA 244 HB3 -0.01 0.03 0.21 -0.04 1.41 1.60 1dabA1 VAL 245 H 0.04 0.15 0.12 -0.55 8.24 8.01 1dabA1 VAL 245 HA 0.04 0.28 1.76 -0.75 4.13 5.45 1dabA1 VAL 245 HB 0.14 0.53 -0.68 -0.04 2.12 2.07 1dabA1 VAL 245 HG13 0.35 -0.11 -0.64 -0.04 0.97 0.53 1dabA1 VAL 245 HG23 0.12 0.02 0.15 -0.04 0.95 1.20 1dabA1 PRO 246 HA 0.08 0.01 -0.04 -0.51 4.44 3.98 1dabA1 PRO 246 HB2 0.11 0.04 0.17 -0.04 2.28 2.56 1dabA1 PRO 246 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 1dabA1 PRO 246 HG2 0.24 0.06 0.10 -0.04 2.03 2.38 1dabA1 PRO 246 HG3 0.19 0.02 0.07 -0.04 2.03 2.27 1dabA1 PRO 246 HD2 0.11 0.09 0.11 -0.04 3.68 3.95 1dabA1 PRO 246 HD3 0.05 0.13 0.16 -0.04 3.65 3.94 1dabA1 GLY 247 H 0.13 0.03 0.07 -0.55 8.43 8.11 1dabA1 GLY 247 HA2 0.27 0.08 0.20 -0.51 4.01 4.05 1dabA1 GLY 247 HA3 0.39 0.19 0.46 -0.51 4.01 4.54 1dabA1 GLY 248 H 0.21 0.15 -0.00 -0.55 8.43 8.23 1dabA1 GLY 248 HA2 -0.03 -0.11 0.33 -0.51 4.01 3.69 1dabA1 GLY 248 HA3 0.04 0.14 0.33 -0.51 4.01 4.01 1dabA1 PHE 249 H -0.13 0.05 0.08 -0.55 8.34 7.79 1dabA1 PHE 249 HA 0.04 -0.04 0.34 -0.75 4.62 4.20 1dabA1 PHE 249 HB2 -0.15 0.58 0.26 -0.04 3.15 3.80 1dabA1 PHE 249 HB3 -0.03 -0.22 0.22 -0.04 3.06 2.99 1dabA1 PHE 249 HD2 -0.05 0.11 -0.10 -0.04 7.28 7.19 1dabA1 PHE 249 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.32 1dabA1 PHE 249 HZ -0.02 0.01 0.00 -0.04 7.32 7.28 1dabA1 GLY 250 H 0.19 0.08 -0.09 -0.55 8.43 8.07 1dabA1 GLY 250 HA2 0.25 0.07 0.35 -0.51 4.01 4.17 1dabA1 GLY 250 HA3 0.68 0.11 0.06 -0.51 4.01 4.35 1dabA1 PRO 251 HA -0.13 0.11 0.67 -0.51 4.44 4.57 1dabA1 PRO 251 HB2 -0.42 0.08 -0.16 -0.04 2.28 1.73 1dabA1 PRO 251 HB3 -0.22 0.00 -0.04 -0.04 2.02 1.73 1dabA1 PRO 251 HG2 -1.37 0.04 -0.05 -0.04 2.03 0.61 1dabA1 PRO 251 HG3 -0.58 0.01 -0.02 -0.04 2.03 1.40 1dabA1 PRO 251 HD2 -0.09 0.16 0.13 -0.04 3.68 3.83 1dabA1 PRO 251 HD3 0.04 0.06 0.09 -0.04 3.65 3.80 1dabA1 GLY 252 H -0.14 0.10 0.10 -0.55 8.43 7.94 1dabA1 GLY 252 HA2 -0.14 0.05 0.28 -0.51 4.01 3.69 1dabA1 GLY 252 HA3 -0.12 0.01 0.25 -0.51 4.01 3.64 1dabA1 GLY 253 H -0.24 0.14 -0.27 -0.55 8.43 7.51 1dabA1 GLY 253 HA2 -0.27 0.03 0.26 -0.51 4.01 3.52 1dabA1 GLY 253 HA3 -0.23 0.16 0.37 -0.51 4.01 3.80 1dabA1 PHE 254 H -0.19 0.12 0.04 -0.55 8.34 7.76 1dabA1 PHE 254 HA -0.10 0.05 0.23 -0.75 4.62 4.05 1dabA1 PHE 254 HB2 -0.14 0.04 0.03 -0.04 3.15 3.05 1dabA1 PHE 254 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.93 1dabA1 PHE 254 HD2 -0.03 -0.02 0.04 -0.04 7.28 7.24 1dabA1 PHE 254 HE2 0.04 -0.02 0.00 -0.04 7.38 7.37 1dabA1 PHE 254 HZ 0.06 -0.05 0.02 -0.04 7.32 7.30 1dabA1 GLY 255 H 0.24 0.01 0.11 -0.55 8.43 8.24 1dabA1 GLY 255 HA2 0.10 0.04 0.29 -0.51 4.01 3.93 1dabA1 GLY 255 HA3 0.09 0.10 0.59 -0.51 4.01 4.28 1dabA1 PRO 256 HA 0.04 0.07 0.33 -0.51 4.44 4.38 1dabA1 PRO 256 HB2 0.01 -0.01 0.06 -0.04 2.28 2.31 1dabA1 PRO 256 HB3 0.03 0.09 -0.05 -0.04 2.02 2.05 1dabA1 PRO 256 HG2 0.02 -0.02 0.19 -0.04 2.03 2.18 1dabA1 PRO 256 HG3 0.03 0.10 0.09 -0.04 2.03 2.21 1dabA1 PRO 256 HD2 0.02 0.02 0.04 -0.04 3.68 3.73 1dabA1 PRO 256 HD3 0.02 0.23 0.43 -0.04 3.65 4.29 1dabA1 VAL 257 H 0.01 0.18 0.15 -0.55 8.24 8.03 1dabA1 VAL 257 HA 0.01 0.02 0.19 -0.75 4.13 3.60 1dabA1 VAL 257 HB 0.00 0.14 0.19 -0.04 2.12 2.41 1dabA1 VAL 257 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.85 1dabA1 VAL 257 HG23 0.02 -0.01 0.00 -0.04 0.95 0.92 1dabA1 LEU 258 H -0.00 0.19 0.16 -0.55 8.37 8.17 1dabA1 LEU 258 HA 0.01 0.12 0.56 -0.75 4.35 4.29 1dabA1 LEU 258 HB2 -0.07 -0.03 -0.14 -0.04 1.64 1.36 1dabA1 LEU 258 HB3 -0.06 0.02 0.06 -0.04 1.64 1.62 1dabA1 LEU 258 HG -0.04 0.11 -0.30 -0.04 1.64 1.37 1dabA1 LEU 258 HD13 -0.10 -0.02 -0.20 -0.04 0.93 0.57 1dabA1 LEU 258 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 1dabA1 ASP 259 H 0.09 0.21 0.13 -0.55 8.40 8.29 1dabA1 ASP 259 HA 0.15 0.20 0.37 -0.75 4.63 4.59 1dabA1 ASP 259 HB2 0.07 -0.05 -0.13 -0.04 2.71 2.56 1dabA1 ASP 259 HB3 0.08 0.01 0.14 -0.04 2.70 2.89 1dabA1 GLY 260 H 0.08 0.50 0.33 -0.55 8.43 8.79 1dabA1 GLY 260 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1dabA1 GLY 260 HA3 -0.09 0.05 0.50 -0.51 4.01 3.96 1dabA1 TRP 261 H -0.18 0.30 0.13 -0.55 7.97 7.67 1dabA1 TRP 261 HA -0.15 0.55 1.41 -0.75 4.62 5.68 1dabA1 TRP 261 HB2 -0.09 0.01 -0.07 -0.04 3.23 3.04 1dabA1 TRP 261 HB3 -0.12 -0.08 0.12 -0.04 3.23 3.11 1dabA1 TRP 261 HD1 -0.01 0.24 -0.43 -0.04 7.22 6.98 1dabA1 TRP 261 HE1 0.02 0.33 -0.49 -0.04 10.20 10.02 1dabA1 TRP 261 HE3 -0.05 -0.08 -0.22 -0.04 7.59 7.19 1dabA1 TRP 261 HZ2 0.02 0.17 -0.17 -0.04 7.44 7.42 1dabA1 TRP 261 HZ3 0.00 0.16 0.01 -0.04 7.13 7.27 1dabA1 TRP 261 HH2 0.02 0.09 -0.24 -0.04 7.19 7.02 1dabA1 TYR 262 H -0.62 0.57 0.12 -0.55 8.29 7.81 1dabA1 TYR 262 HA -0.24 0.41 0.97 -0.75 4.56 4.94 1dabA1 TYR 262 HB2 -0.34 -0.02 -0.11 -0.04 3.06 2.55 1dabA1 TYR 262 HB3 -0.23 0.00 -0.26 -0.04 2.98 2.45 1dabA1 TYR 262 HD2 -0.13 0.14 -0.24 -0.04 7.15 6.88 1dabA1 TYR 262 HE2 -0.06 -0.01 -0.44 -0.04 6.85 6.30 1dabA1 GLY 263 H -0.18 0.44 0.31 -0.55 8.43 8.45 1dabA1 GLY 263 HA2 -0.74 0.04 0.48 -0.51 4.01 3.28 1dabA1 GLY 263 HA3 -0.07 0.04 0.46 -0.51 4.01 3.92 1dabA1 VAL 264 H -0.12 0.60 0.19 -0.55 8.24 8.36 1dabA1 VAL 264 HA -0.12 0.26 0.99 -0.75 4.13 4.51 1dabA1 VAL 264 HB -0.06 -0.06 0.19 -0.04 2.12 2.14 1dabA1 VAL 264 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1dabA1 VAL 264 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1dabA1 ASP 265 H -0.11 0.83 0.25 -0.55 8.40 8.82 1dabA1 ASP 265 HA -0.17 0.11 0.95 -0.75 4.63 4.76 1dabA1 ASP 265 HB2 -0.14 0.04 -0.09 -0.04 2.71 2.48 1dabA1 ASP 265 HB3 -0.10 -0.04 0.11 -0.04 2.70 2.62 1dabA1 VAL 266 H -0.11 0.78 0.28 -0.55 8.24 8.64 1dabA1 VAL 266 HA -0.06 0.25 1.05 -0.75 4.13 4.62 1dabA1 VAL 266 HB -0.06 -0.04 0.14 -0.04 2.12 2.11 1dabA1 VAL 266 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 1dabA1 VAL 266 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 1dabA1 SER 267 H -0.04 0.82 0.30 -0.55 8.46 9.00 1dabA1 SER 267 HA -0.05 0.21 0.99 -0.75 4.49 4.88 1dabA1 SER 267 HB2 -0.06 -0.01 -0.22 -0.04 3.95 3.62 1dabA1 SER 267 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 1dabA1 GLY 268 H -0.03 0.52 0.19 -0.55 8.43 8.56 1dabA1 GLY 268 HA2 -0.02 0.36 0.36 -0.51 4.01 4.20 1dabA1 GLY 268 HA3 -0.02 -0.08 0.43 -0.51 4.01 3.83 1dabA1 SER 269 H -0.03 0.09 -0.20 -0.55 8.46 7.78 1dabA1 SER 269 HA -0.02 0.22 0.75 -0.75 4.49 4.69 1dabA1 SER 269 HB2 -0.03 -0.04 -0.27 -0.04 3.95 3.58 1dabA1 SER 269 HB3 -0.02 0.22 -0.06 -0.04 3.93 4.03 1dabA1 SER 270 H -0.01 0.60 0.23 -0.55 8.46 8.73 1dabA1 SER 270 HA -0.02 0.40 1.21 -0.75 4.49 5.32 1dabA1 SER 270 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1dabA1 SER 270 HB3 -0.01 -0.00 -0.05 -0.04 3.93 3.82 1dabA1 VAL 271 H -0.03 0.63 0.44 -0.55 8.24 8.73 1dabA1 VAL 271 HA -0.03 0.26 1.04 -0.75 4.13 4.65 1dabA1 VAL 271 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 1dabA1 VAL 271 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1dabA1 VAL 271 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.62 1dabA1 GLU 272 H -0.08 0.61 0.39 -0.55 8.60 8.97 1dabA1 GLU 272 HA -0.08 0.15 1.05 -0.75 4.29 4.66 1dabA1 GLU 272 HB2 -0.23 -0.04 0.21 -0.04 2.09 1.99 1dabA1 GLU 272 HB3 -0.16 0.01 0.00 -0.04 1.99 1.81 1dabA1 GLU 272 HG2 -0.02 0.02 -0.34 -0.04 2.34 1.96 1dabA1 GLU 272 HG3 0.04 0.02 -0.10 -0.04 2.34 2.25 1dabA1 LEU 273 H -0.09 0.76 0.40 -0.55 8.37 8.89 1dabA1 LEU 273 HA -0.13 0.21 1.04 -0.75 4.35 4.72 1dabA1 LEU 273 HB2 -0.05 0.04 0.17 -0.04 1.64 1.76 1dabA1 LEU 273 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.42 1dabA1 LEU 273 HG -0.05 0.00 -0.07 -0.04 1.64 1.48 1dabA1 LEU 273 HD13 -0.05 -0.03 -0.22 -0.04 0.93 0.60 1dabA1 LEU 273 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 1dabA1 ALA 274 H -0.10 0.58 0.32 -0.55 8.40 8.65 1dabA1 ALA 274 HA -0.04 0.29 0.93 -0.75 4.34 4.78 1dabA1 ALA 274 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 1dabA1 GLN 275 H -0.00 0.66 0.18 -0.55 8.47 8.76 1dabA1 GLN 275 HA 0.01 -0.02 0.40 -0.75 4.36 3.99 1dabA1 GLN 275 HB2 0.00 -0.03 -0.09 -0.04 2.15 1.99 1dabA1 GLN 275 HB3 0.00 -0.00 0.27 -0.04 2.02 2.24 1dabA1 GLN 275 HG2 0.01 -0.00 0.06 -0.04 2.40 2.43 1dabA1 GLN 275 HG3 0.01 0.01 0.13 -0.04 2.39 2.50 1dabA1 GLN 275 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1dabA1 GLN 275 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 1dabA1 SER 276 H -0.00 0.19 -0.20 -0.55 8.46 7.90 1dabA1 SER 276 HA -0.00 0.27 1.01 -0.75 4.49 5.01 1dabA1 SER 276 HB2 -0.01 -0.01 -0.11 -0.04 3.95 3.78 1dabA1 SER 276 HB3 -0.00 0.11 0.02 -0.04 3.93 4.02 1dabA1 ILE 277 H 0.02 0.57 0.42 -0.55 8.25 8.71 1dabA1 ILE 277 HA 0.05 0.20 1.07 -0.75 4.18 4.74 1dabA1 ILE 277 HB 0.05 -0.07 0.27 -0.04 1.89 2.11 1dabA1 ILE 277 HG12 0.04 0.02 0.00 -0.04 1.49 1.51 1dabA1 ILE 277 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.94 1dabA1 ILE 277 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.77 1dabA1 ILE 277 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1dabA1 VAL 278 H 0.06 0.75 0.37 -0.55 8.24 8.88 1dabA1 VAL 278 HA 0.10 0.14 1.18 -0.75 4.13 4.80 1dabA1 VAL 278 HB 0.05 0.00 0.22 -0.04 2.12 2.35 1dabA1 VAL 278 HG13 0.10 0.04 -0.01 -0.04 0.97 1.05 1dabA1 VAL 278 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 1dabA1 GLU 279 H 0.17 0.50 0.21 -0.55 8.60 8.94 1dabA1 GLU 279 HA 0.10 0.26 1.14 -0.75 4.29 5.04 1dabA1 GLU 279 HB2 0.07 -0.06 0.11 -0.04 2.09 2.17 1dabA1 GLU 279 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 1dabA1 GLU 279 HG2 0.05 0.04 -0.06 -0.04 2.34 2.34 1dabA1 GLU 279 HG3 0.07 -0.09 -0.36 -0.04 2.34 1.91 1dabA1 ALA 280 H 0.12 0.61 0.34 -0.55 8.40 8.93 1dabA1 ALA 280 HA 0.45 0.19 0.74 -0.75 4.34 4.97 1dabA1 ALA 280 HB3 0.13 -0.01 -0.21 -0.04 1.41 1.28 1dabA1 PRO 281 HA 0.02 0.03 0.46 -0.51 4.44 4.43 1dabA1 PRO 281 HB2 -0.01 -0.09 0.00 -0.04 2.28 2.14 1dabA1 PRO 281 HB3 -0.11 0.01 0.07 -0.04 2.02 1.94 1dabA1 PRO 281 HG2 0.10 0.35 -0.12 -0.04 2.03 2.32 1dabA1 PRO 281 HG3 0.20 0.03 0.08 -0.04 2.03 2.30 1dabA1 PRO 281 HD2 0.32 0.17 0.08 -0.04 3.68 4.22 1dabA1 PRO 281 HD3 0.66 0.14 0.13 -0.04 3.65 4.53 1dabA1 GLU 282 H 0.04 0.10 0.08 -0.55 8.60 8.28 1dabA1 GLU 282 HA 0.16 -0.07 0.20 -0.75 4.29 3.83 1dabA1 GLU 282 HB2 -0.00 0.07 -0.00 -0.04 2.09 2.11 1dabA1 GLU 282 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.00 1dabA1 GLU 282 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1dabA1 GLU 282 HG3 -0.02 -0.11 0.10 -0.04 2.34 2.28 1dabA1 LEU 283 H 0.01 0.02 -0.22 -0.55 8.37 7.62 1dabA1 LEU 283 HA -0.02 0.12 0.72 -0.75 4.35 4.43 1dabA1 LEU 283 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 1dabA1 LEU 283 HB3 -0.02 0.02 0.06 -0.04 1.64 1.67 1dabA1 LEU 283 HG -0.01 -0.07 0.00 -0.04 1.64 1.52 1dabA1 LEU 283 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1dabA1 LEU 283 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1dabA1 GLY 284 H -0.06 0.24 0.20 -0.55 8.43 8.26 1dabA1 GLY 284 HA2 -0.37 -0.07 0.20 -0.51 4.01 3.26 1dabA1 GLY 284 HA3 -0.25 0.39 0.83 -0.51 4.01 4.47 1dabA1 ALA 285 H -0.15 0.51 0.21 -0.55 8.40 8.43 1dabA1 ALA 285 HA 0.06 0.29 0.57 -0.75 4.34 4.50 1dabA1 ALA 285 HB3 0.19 -0.00 -0.29 -0.04 1.41 1.27 1dabA1 ALA 286 H 0.06 0.43 0.27 -0.55 8.40 8.61 1dabA1 ALA 286 HA 0.09 -0.02 0.48 -0.75 4.34 4.14 1dabA1 ALA 286 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 1dabA1 ILE 287 H 0.03 0.63 0.18 -0.55 8.25 8.54 1dabA1 ILE 287 HA -0.03 0.28 1.06 -0.75 4.18 4.73 1dabA1 ILE 287 HB -0.02 -0.01 0.10 -0.04 1.89 1.91 1dabA1 ILE 287 HG12 -0.03 0.05 -0.10 -0.04 1.49 1.37 1dabA1 ILE 287 HG13 -0.01 -0.09 -0.30 -0.04 1.21 0.77 1dabA1 ILE 287 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1dabA1 ILE 287 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 1dabA1 ARG 288 H -0.11 0.70 0.39 -0.55 8.46 8.88 1dabA1 ARG 288 HA -0.12 0.24 1.23 -0.75 4.34 4.93 1dabA1 ARG 288 HB2 -0.65 -0.02 -0.08 -0.04 1.90 1.11 1dabA1 ARG 288 HB3 -0.52 -0.07 0.04 -0.04 1.80 1.21 1dabA1 ARG 288 HG2 -0.24 -0.03 -0.38 -0.04 1.67 0.99 1dabA1 ARG 288 HG3 -0.20 0.17 -0.03 -0.04 1.67 1.57 1dabA1 ARG 288 HD2 -0.23 -0.08 -0.19 -0.04 3.22 2.67 1dabA1 ARG 288 HD3 -0.46 0.02 -0.16 -0.04 3.22 2.58 1dabA1 VAL 289 H -0.09 0.74 0.43 -0.55 8.24 8.77 1dabA1 VAL 289 HA -0.08 0.34 1.08 -0.75 4.13 4.71 1dabA1 VAL 289 HB -0.06 -0.00 0.05 -0.04 2.12 2.07 1dabA1 VAL 289 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 1dabA1 VAL 289 HG23 -0.06 0.00 -0.25 -0.04 0.95 0.61 1dabA1 GLY 290 H -0.06 0.49 0.39 -0.55 8.43 8.70 1dabA1 GLY 290 HA2 -0.04 0.46 0.71 -0.51 4.01 4.63 1dabA1 GLY 290 HA3 -0.05 -0.09 0.16 -0.51 4.01 3.51 1dabA1 ARG 291 H -0.02 0.76 0.49 -0.55 8.46 9.14 1dabA1 ARG 291 HA -0.01 0.16 0.50 -0.75 4.34 4.25 1dabA1 ARG 291 HB2 -0.02 -0.06 0.05 -0.04 1.90 1.83 1dabA1 ARG 291 HB3 -0.01 0.04 0.18 -0.04 1.80 1.97 1dabA1 ARG 291 HG2 -0.02 0.04 -0.09 -0.04 1.67 1.56 1dabA1 ARG 291 HG3 -0.02 -0.04 -0.13 -0.04 1.67 1.44 1dabA1 ARG 291 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 1dabA1 ARG 291 HD3 -0.01 0.06 0.00 -0.04 3.22 3.23 1dabA1 GLY 292 H -0.01 0.14 -0.05 -0.55 8.43 7.96 1dabA1 GLY 292 HA2 -0.01 0.22 0.08 -0.51 4.01 3.79 1dabA1 GLY 292 HA3 -0.01 0.02 0.43 -0.51 4.01 3.94 1dabA1 ALA 293 H -0.03 0.11 -0.35 -0.55 8.40 7.59 1dabA1 ALA 293 HA -0.03 0.17 0.52 -0.75 4.34 4.24 1dabA1 ALA 293 HB3 -0.04 -0.05 0.04 -0.04 1.41 1.32 1dabA1 ARG 294 H -0.03 0.57 0.39 -0.55 8.46 8.84 1dabA1 ARG 294 HA -0.03 0.19 0.94 -0.75 4.34 4.68 1dabA1 ARG 294 HB2 -0.02 0.09 -0.01 -0.04 1.90 1.92 1dabA1 ARG 294 HB3 -0.02 -0.10 0.15 -0.04 1.80 1.79 1dabA1 ARG 294 HG2 -0.02 0.02 0.04 -0.04 1.67 1.66 1dabA1 ARG 294 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1dabA1 ARG 294 HD2 -0.02 0.01 -0.20 -0.04 3.22 2.97 1dabA1 ARG 294 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 1dabA1 VAL 295 H -0.04 0.69 0.34 -0.55 8.24 8.69 1dabA1 VAL 295 HA -0.04 0.32 1.07 -0.75 4.13 4.73 1dabA1 VAL 295 HB -0.05 -0.03 0.15 -0.04 2.12 2.15 1dabA1 VAL 295 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1dabA1 VAL 295 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.67 1dabA1 THR 296 H -0.04 0.56 0.42 -0.55 8.28 8.68 1dabA1 THR 296 HA -0.04 0.15 1.02 -0.75 4.39 4.77 1dabA1 THR 296 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 1dabA1 THR 296 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1dabA1 VAL 297 H -0.03 0.46 0.27 -0.55 8.24 8.39 1dabA1 VAL 297 HA -0.04 0.44 1.03 -0.75 4.13 4.80 1dabA1 VAL 297 HB -0.03 -0.08 0.30 -0.04 2.12 2.27 1dabA1 VAL 297 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 1dabA1 VAL 297 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.63 1dabA1 PRO 298 HA -0.00 0.21 0.52 -0.51 4.44 4.66 1dabA1 PRO 298 HB2 -0.00 -0.05 0.09 -0.04 2.28 2.27 1dabA1 PRO 298 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1dabA1 PRO 298 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 1dabA1 PRO 298 HG3 -0.01 -0.05 -0.05 -0.04 2.03 1.89 1dabA1 PRO 298 HD2 -0.03 0.14 0.53 -0.04 3.68 4.28 1dabA1 PRO 298 HD3 -0.04 0.09 0.05 -0.04 3.65 3.70 1dabA1 GLY 299 H 0.01 0.35 0.21 -0.55 8.43 8.46 1dabA1 GLY 299 HA2 0.02 0.16 0.11 -0.51 4.01 3.79 1dabA1 GLY 299 HA3 0.01 -0.12 0.46 -0.51 4.01 3.85 1dabA1 GLY 300 H 0.02 0.03 0.22 -0.55 8.43 8.16 1dabA1 GLY 300 HA2 0.03 -0.03 0.35 -0.51 4.01 3.84 1dabA1 GLY 300 HA3 0.02 0.09 0.48 -0.51 4.01 4.10 1dabA1 SER 301 H 0.05 0.60 0.51 -0.55 8.46 9.07 1dabA1 SER 301 HA 0.14 0.34 1.10 -0.75 4.49 5.32 1dabA1 SER 301 HB2 0.07 -0.07 0.04 -0.04 3.95 3.94 1dabA1 SER 301 HB3 0.10 -0.06 -0.12 -0.04 3.93 3.81 1dabA1 LEU 302 H 0.08 0.58 0.34 -0.55 8.37 8.82 1dabA1 LEU 302 HA 0.05 0.17 1.06 -0.75 4.35 4.87 1dabA1 LEU 302 HB2 -0.02 -0.07 0.32 -0.04 1.64 1.83 1dabA1 LEU 302 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1dabA1 LEU 302 HG 0.00 0.07 -0.17 -0.04 1.64 1.51 1dabA1 LEU 302 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1dabA1 LEU 302 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1dabA1 SER 303 H 0.07 0.73 0.41 -0.55 8.46 9.12 1dabA1 SER 303 HA 0.05 0.31 1.24 -0.75 4.49 5.34 1dabA1 SER 303 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 1dabA1 SER 303 HB3 0.09 0.01 0.08 -0.04 3.93 4.07 1dabA1 ALA 304 H 0.02 0.79 0.22 -0.55 8.40 8.88 1dabA1 ALA 304 HA 0.04 0.20 0.64 -0.75 4.34 4.46 1dabA1 ALA 304 HB3 0.04 -0.02 -0.27 -0.04 1.41 1.12 1dabA1 PRO 305 HA -0.12 0.06 0.38 -0.51 4.44 4.25 1dabA1 PRO 305 HB2 -0.78 -0.00 0.01 -0.04 2.28 1.47 1dabA1 PRO 305 HB3 -0.33 0.03 0.04 -0.04 2.02 1.72 1dabA1 PRO 305 HG2 -0.08 0.05 0.01 -0.04 2.03 1.96 1dabA1 PRO 305 HG3 -0.06 0.04 0.03 -0.04 2.03 1.99 1dabA1 PRO 305 HD2 -0.02 0.23 0.01 -0.04 3.68 3.85 1dabA1 PRO 305 HD3 -0.01 0.04 -0.28 -0.04 3.65 3.37 1dabA1 HIS 306 H -0.11 0.13 -0.29 -0.55 8.41 7.60 1dabA1 HIS 306 HA 0.02 0.18 0.86 -0.75 4.63 4.94 1dabA1 HIS 306 HB2 0.01 -0.05 0.09 -0.04 3.26 3.27 1dabA1 HIS 306 HB3 0.01 0.01 0.19 -0.04 3.20 3.37 1dabA1 HIS 306 HD2 0.01 0.05 -0.07 -0.04 6.97 6.93 1dabA1 HIS 306 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1dabA1 GLY 307 H 0.02 0.45 -0.29 -0.55 8.43 8.07 1dabA1 GLY 307 HA2 0.03 0.08 0.69 -0.51 4.01 4.30 1dabA1 GLY 307 HA3 0.03 0.18 0.34 -0.51 4.01 4.06 1dabA1 ASN 308 H 0.01 0.42 0.22 -0.55 8.53 8.63 1dabA1 ASN 308 HA 0.05 0.21 0.77 -0.75 4.76 5.04 1dabA1 ASN 308 HB2 0.00 0.08 0.05 -0.04 2.88 2.97 1dabA1 ASN 308 HB3 0.05 0.09 -0.22 -0.04 2.79 2.67 1dabA1 ASN 308 HD21 -0.69 -0.02 -0.03 -0.04 7.03 6.25 1dabA1 ASN 308 HD22 -0.28 0.03 -0.04 -0.04 7.74 7.41 1dabA1 VAL 309 H 0.04 0.62 0.28 -0.55 8.24 8.62 1dabA1 VAL 309 HA 0.03 -0.05 0.51 -0.75 4.13 3.87 1dabA1 VAL 309 HB -0.00 0.32 0.29 -0.04 2.12 2.68 1dabA1 VAL 309 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1dabA1 VAL 309 HG23 0.01 0.05 -0.15 -0.04 0.95 0.83 1dabA1 ILE 310 H 0.02 0.44 0.12 -0.55 8.25 8.28 1dabA1 ILE 310 HA 0.01 0.36 1.09 -0.75 4.18 4.89 1dabA1 ILE 310 HB -0.03 -0.01 0.16 -0.04 1.89 1.97 1dabA1 ILE 310 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.30 1dabA1 ILE 310 HG13 -0.02 -0.10 -0.51 -0.04 1.21 0.54 1dabA1 ILE 310 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.58 1dabA1 ILE 310 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.62 1dabA1 GLU 311 H -0.00 0.72 0.39 -0.55 8.60 9.16 1dabA1 GLU 311 HA 0.10 0.26 1.08 -0.75 4.29 4.97 1dabA1 GLU 311 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1dabA1 GLU 311 HB3 -0.00 -0.03 -0.07 -0.04 1.99 1.85 1dabA1 GLU 311 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 1dabA1 GLU 311 HG3 0.05 -0.01 -0.25 -0.04 2.34 2.09 1dabA1 THR 312 H 0.06 0.60 0.31 -0.55 8.28 8.71 1dabA1 THR 312 HA -0.04 0.26 1.25 -0.75 4.39 5.11 1dabA1 THR 312 HB -0.04 0.12 0.02 -0.04 4.32 4.38 1dabA1 THR 312 HG23 -0.05 -0.02 -0.21 -0.04 1.22 0.91 1dabA1 GLY 313 H -0.04 0.88 0.43 -0.55 8.43 9.15 1dabA1 GLY 313 HA2 -0.01 0.00 0.59 -0.51 4.01 4.08 1dabA1 GLY 313 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 1dabA1 GLY 314 H -0.02 0.12 0.11 -0.55 8.43 8.10 1dabA1 GLY 314 HA2 -0.02 0.03 0.38 -0.51 4.01 3.88 1dabA1 GLY 314 HA3 -0.03 -0.06 0.39 -0.51 4.01 3.80 1dabA1 ALA 315 H -0.00 0.06 0.03 -0.55 8.40 7.94 1dabA1 ALA 315 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 1dabA1 ALA 315 HB3 0.02 0.06 0.24 -0.04 1.41 1.68 1dabA1 ARG 316 H 0.01 0.12 0.19 -0.55 8.46 8.23 1dabA1 ARG 316 HA 0.02 0.16 0.69 -0.75 4.34 4.45 1dabA1 ARG 316 HB2 0.01 0.03 0.07 -0.04 1.90 1.98 1dabA1 ARG 316 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 1dabA1 ARG 316 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.52 1dabA1 ARG 316 HG3 0.01 -0.01 0.11 -0.04 1.67 1.74 1dabA1 ARG 316 HD2 0.01 0.01 0.04 -0.04 3.22 3.23 1dabA1 ARG 316 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1dabA1 ARG 317 H 0.03 0.02 -0.04 -0.55 8.46 7.91 1dabA1 ARG 317 HA 0.05 0.26 1.00 -0.75 4.34 4.90 1dabA1 ARG 317 HB2 0.01 -0.08 0.04 -0.04 1.90 1.83 1dabA1 ARG 317 HB3 0.00 0.12 -0.06 -0.04 1.80 1.82 1dabA1 ARG 317 HG2 0.02 0.12 -0.05 -0.04 1.67 1.71 1dabA1 ARG 317 HG3 0.01 -0.11 -0.13 -0.04 1.67 1.40 1dabA1 ARG 317 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1dabA1 ARG 317 HD3 -0.00 0.05 -0.00 -0.04 3.22 3.23 1dabA1 PHE 318 H 0.16 0.26 0.11 -0.55 8.34 8.32 1dabA1 PHE 318 HA -0.01 0.08 0.62 -0.75 4.62 4.55 1dabA1 PHE 318 HB2 -0.02 0.10 -0.13 -0.04 3.15 3.06 1dabA1 PHE 318 HB3 -0.01 0.28 0.01 -0.04 3.06 3.29 1dabA1 PHE 318 HD2 -0.01 -0.03 -0.33 -0.04 7.28 6.86 1dabA1 PHE 318 HE2 -0.01 0.09 -0.21 -0.04 7.38 7.21 1dabA1 PHE 318 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.13 1dabA1 ALA 319 H -0.05 0.26 0.11 -0.55 8.40 8.17 1dabA1 ALA 319 HA -0.47 0.24 0.81 -0.75 4.34 4.16 1dabA1 ALA 319 HB3 -0.12 -0.02 0.02 -0.04 1.41 1.25 1dabA1 PRO 320 HA -0.07 0.13 0.32 -0.51 4.44 4.31 1dabA1 PRO 320 HB2 -0.10 -0.01 -0.02 -0.04 2.28 2.12 1dabA1 PRO 320 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 1dabA1 PRO 320 HG2 -0.18 0.02 0.06 -0.04 2.03 1.88 1dabA1 PRO 320 HG3 -0.36 0.10 0.02 -0.04 2.03 1.76 1dabA1 PRO 320 HD2 -0.29 0.04 0.18 -0.04 3.68 3.57 1dabA1 PRO 320 HD3 -0.75 0.26 0.07 -0.04 3.65 3.19 1dabA1 GLN 321 H -0.12 -0.01 -0.29 -0.55 8.47 7.51 1dabA1 GLN 321 HA -0.03 0.03 0.42 -0.75 4.36 4.02 1dabA1 GLN 321 HB2 -0.07 -0.08 0.05 -0.04 2.15 2.01 1dabA1 GLN 321 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.90 1dabA1 GLN 321 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 1dabA1 GLN 321 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 1dabA1 GLN 321 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1dabA1 GLN 321 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1dabA1 ALA 322 H -0.04 0.00 -0.13 -0.55 8.40 7.69 1dabA1 ALA 322 HA -0.01 -0.05 0.35 -0.75 4.34 3.88 1dabA1 ALA 322 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1dabA1 ALA 323 H 0.00 0.01 0.17 -0.55 8.40 8.04 1dabA1 ALA 323 HA 0.01 0.12 0.55 -0.75 4.34 4.28 1dabA1 ALA 323 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1dabA1 PRO 324 HA 0.02 0.08 0.47 -0.51 4.44 4.50 1dabA1 PRO 324 HB2 -0.03 0.11 -0.26 -0.04 2.28 2.06 1dabA1 PRO 324 HB3 0.00 -0.04 -0.06 -0.04 2.02 1.89 1dabA1 PRO 324 HG2 -0.02 0.03 -0.17 -0.04 2.03 1.84 1dabA1 PRO 324 HG3 -0.01 -0.03 -0.05 -0.04 2.03 1.89 1dabA1 PRO 324 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 1dabA1 PRO 324 HD3 0.02 0.20 0.18 -0.04 3.65 4.00 1dabA1 LEU 325 H -0.02 0.67 0.24 -0.55 8.37 8.71 1dabA1 LEU 325 HA -0.03 0.17 0.50 -0.75 4.35 4.23 1dabA1 LEU 325 HB2 -0.05 -0.06 0.13 -0.04 1.64 1.62 1dabA1 LEU 325 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.48 1dabA1 LEU 325 HG -0.03 0.17 0.07 -0.04 1.64 1.82 1dabA1 LEU 325 HD13 -0.04 0.05 -0.04 -0.04 0.93 0.86 1dabA1 LEU 325 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1dabA1 SER 326 H -0.04 0.55 0.26 -0.55 8.46 8.69 1dabA1 SER 326 HA -0.05 0.23 0.93 -0.75 4.49 4.85 1dabA1 SER 326 HB2 -0.03 0.08 -0.16 -0.04 3.95 3.79 1dabA1 SER 326 HB3 -0.03 0.01 0.17 -0.04 3.93 4.03 1dabA1 ILE 327 H -0.06 0.66 0.32 -0.55 8.25 8.62 1dabA1 ILE 327 HA -0.05 0.28 1.03 -0.75 4.18 4.68 1dabA1 ILE 327 HB -0.08 -0.07 0.11 -0.04 1.89 1.80 1dabA1 ILE 327 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.24 1dabA1 ILE 327 HG13 -0.06 0.09 -0.39 -0.04 1.21 0.81 1dabA1 ILE 327 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.65 1dabA1 ILE 327 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56 1dabA1 THR 328 H -0.05 0.61 0.29 -0.55 8.28 8.59 1dabA1 THR 328 HA -0.05 0.29 1.12 -0.75 4.39 4.99 1dabA1 THR 328 HB -0.03 -0.04 0.15 -0.04 4.32 4.35 1dabA1 THR 328 HG23 -0.03 -0.03 -0.25 -0.04 1.22 0.87 1dabA1 LEU 329 H -0.05 0.79 0.37 -0.55 8.37 8.94 1dabA1 LEU 329 HA -0.03 0.26 0.96 -0.75 4.35 4.79 1dabA1 LEU 329 HB2 -0.04 -0.09 0.19 -0.04 1.64 1.67 1dabA1 LEU 329 HB3 -0.02 0.09 0.07 -0.04 1.64 1.73 1dabA1 LEU 329 HG -0.06 -0.03 -0.16 -0.04 1.64 1.35 1dabA1 LEU 329 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1dabA1 LEU 329 HD23 -0.04 0.04 -0.20 -0.04 0.89 0.65 1dabA1 GLN 330 H -0.01 0.62 0.15 -0.55 8.47 8.68 1dabA1 GLN 330 HA -0.00 0.35 0.68 -0.75 4.36 4.63 1dabA1 GLN 330 HB2 -0.01 -0.11 0.02 -0.04 2.15 2.01 1dabA1 GLN 330 HB3 -0.01 0.03 -0.33 -0.04 2.02 1.66 1dabA1 GLN 330 HG2 -0.01 0.03 -0.32 -0.04 2.40 2.06 1dabA1 GLN 330 HG3 -0.00 0.00 -0.20 -0.04 2.39 2.15 1dabA1 GLN 330 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 1dabA1 GLN 330 HE22 -0.01 -0.03 -0.17 -0.04 7.69 7.44 1dabA1 ALA 331 H 0.00 0.09 0.13 -0.55 8.40 8.08 1dabA1 ALA 331 HA 0.01 0.09 0.47 -0.75 4.34 4.16 1dabA1 ALA 331 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1dabA1 GLY 332 H 0.02 0.52 -0.09 -0.55 8.43 8.33 1dabA1 GLY 332 HA2 0.03 0.23 -0.01 -0.51 4.01 3.75 1dabA1 GLY 332 HA3 0.02 -0.03 0.35 -0.51 4.01 3.84 1dabA1 ALA 333 H 0.02 0.25 -0.24 -0.55 8.40 7.88 1dabA1 ALA 333 HA 0.04 0.11 0.32 -0.75 4.34 4.05 1dabA1 ALA 333 HB3 0.01 -0.02 0.10 -0.04 1.41 1.45 1dabA1 HIS 334 H 0.12 0.60 0.29 -0.55 8.41 8.87 1dabA1 HIS 334 HA 0.03 0.30 1.14 -0.75 4.63 5.33 1dabA1 HIS 334 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 1dabA1 HIS 334 HB3 0.02 0.03 0.27 -0.04 3.20 3.47 1dabA1 HIS 334 HD2 0.03 0.01 0.08 -0.04 6.97 7.04 1dabA1 HIS 334 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.56 1dabA1 ALA 335 H -0.58 0.68 0.52 -0.55 8.40 8.47 1dabA1 ALA 335 HA -0.21 0.26 1.01 -0.75 4.34 4.65 1dabA1 ALA 335 HB3 -0.09 -0.02 0.04 -0.04 1.41 1.30 1dabA1 GLN 336 H -0.08 0.55 0.37 -0.55 8.47 8.77 1dabA1 GLN 336 HA -0.02 0.25 0.92 -0.75 4.36 4.75 1dabA1 GLN 336 HB2 0.01 0.07 -0.16 -0.04 2.15 2.03 1dabA1 GLN 336 HB3 0.11 -0.06 0.12 -0.04 2.02 2.15 1dabA1 GLN 336 HG2 0.08 0.02 0.03 -0.04 2.40 2.49 1dabA1 GLN 336 HG3 0.12 -0.05 -0.04 -0.04 2.39 2.38 1dabA1 GLN 336 HE21 0.01 0.01 -0.14 -0.04 6.97 6.81 1dabA1 GLN 336 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.63 1dabA1 GLY 337 H 0.03 0.63 0.26 -0.55 8.43 8.81 1dabA1 GLY 337 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 1dabA1 GLY 337 HA3 0.03 0.06 0.30 -0.51 4.01 3.88 1dabA1 LYS 338 H 0.03 0.49 0.29 -0.55 8.42 8.67 1dabA1 LYS 338 HA 0.05 0.04 0.54 -0.75 4.32 4.20 1dabA1 LYS 338 HB2 0.07 -0.02 0.10 -0.04 1.87 1.97 1dabA1 LYS 338 HB3 0.06 -0.07 0.07 -0.04 1.79 1.81 1dabA1 LYS 338 HG2 0.04 0.07 0.13 -0.04 1.46 1.66 1dabA1 LYS 338 HG3 0.04 -0.01 -0.05 -0.04 1.46 1.40 1dabA1 LYS 338 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 1dabA1 LYS 338 HD3 0.08 0.00 -0.01 -0.04 1.68 1.72 1dabA1 LYS 338 HE2 0.06 0.19 -0.20 -0.04 2.99 3.00 1dabA1 LYS 338 HE3 0.07 -0.05 -0.07 -0.04 2.99 2.90 1dabA1 ALA 339 H 0.08 0.41 0.12 -0.55 8.40 8.46 1dabA1 ALA 339 HA 0.12 -0.02 1.01 -0.75 4.34 4.69 1dabA1 ALA 339 HB3 0.14 0.04 -0.04 -0.04 1.41 1.51 1dabA1 LEU 340 H 0.12 0.39 -0.12 -0.55 8.37 8.22 1dabA1 LEU 340 HA 0.04 0.07 0.38 -0.75 4.35 4.08 1dabA1 LEU 340 HB2 0.15 0.13 -0.32 -0.04 1.64 1.56 1dabA1 LEU 340 HB3 -0.10 -0.01 -0.21 -0.04 1.64 1.28 1dabA1 LEU 340 HG 0.10 0.00 -0.32 -0.04 1.64 1.37 1dabA1 LEU 340 HD13 -0.32 -0.00 -0.19 -0.04 0.93 0.37 1dabA1 LEU 340 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1dabA1 LEU 341 H 0.01 0.37 0.12 -0.55 8.37 8.32 1dabA1 LEU 341 HA 0.00 0.27 0.87 -0.75 4.35 4.75 1dabA1 LEU 341 HB2 -0.14 -0.00 -0.24 -0.04 1.64 1.21 1dabA1 LEU 341 HB3 -0.13 -0.10 0.03 -0.04 1.64 1.40 1dabA1 LEU 341 HG -0.15 -0.03 -0.16 -0.04 1.64 1.26 1dabA1 LEU 341 HD13 -0.06 -0.01 -0.28 -0.04 0.93 0.55 1dabA1 LEU 341 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 1dabA1 TYR 342 H 0.11 0.50 0.23 -0.55 8.29 8.57 1dabA1 TYR 342 HA -0.01 0.24 0.94 -0.75 4.56 4.98 1dabA1 TYR 342 HB2 0.02 -0.05 -0.19 -0.04 3.06 2.80 1dabA1 TYR 342 HB3 0.01 0.02 0.15 -0.04 2.98 3.13 1dabA1 TYR 342 HD2 0.02 -0.08 -0.27 -0.04 7.15 6.77 1dabA1 TYR 342 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.67 1dabA1 ARG 343 H -0.22 0.72 0.37 -0.55 8.46 8.78 1dabA1 ARG 343 HA -0.01 0.07 0.81 -0.75 4.34 4.46 1dabA1 ARG 343 HB2 -0.14 -0.15 0.20 -0.04 1.90 1.77 1dabA1 ARG 343 HB3 -0.08 0.16 0.03 -0.04 1.80 1.87 1dabA1 ARG 343 HG2 -0.08 -0.01 -0.05 -0.04 1.67 1.49 1dabA1 ARG 343 HG3 -0.11 -0.02 -0.04 -0.04 1.67 1.46 1dabA1 ARG 343 HD2 -0.11 -0.06 -0.07 -0.04 3.22 2.94 1dabA1 ARG 343 HD3 -0.11 -0.06 -0.06 -0.04 3.22 2.96 1dabA1 VAL 344 H 0.04 0.65 0.48 -0.55 8.24 8.86 1dabA1 VAL 344 HA 0.09 0.16 0.98 -0.75 4.13 4.61 1dabA1 VAL 344 HB 0.07 -0.05 0.10 -0.04 2.12 2.20 1dabA1 VAL 344 HG13 0.11 -0.02 -0.01 -0.04 0.97 1.01 1dabA1 VAL 344 HG23 0.30 0.02 -0.12 -0.04 0.95 1.11 1dabA1 LEU 345 H 0.00 0.22 0.35 -0.55 8.37 8.39 1dabA1 LEU 345 HA 0.00 0.25 0.89 -0.75 4.35 4.74 1dabA1 LEU 345 HB2 0.00 -0.22 0.07 -0.04 1.64 1.46 1dabA1 LEU 345 HB3 0.01 0.30 0.11 -0.04 1.64 2.02 1dabA1 LEU 345 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 1dabA1 LEU 345 HD13 0.02 0.06 0.00 -0.04 0.93 0.98 1dabA1 LEU 345 HD23 0.01 -0.08 -0.04 -0.04 0.89 0.74 1dabA1 PRO 346 HA -0.06 0.15 0.38 -0.51 4.44 4.39 1dabA1 PRO 346 HB2 0.04 -0.01 0.07 -0.04 2.28 2.34 1dabA1 PRO 346 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 1dabA1 PRO 346 HG2 0.05 -0.02 -0.33 -0.04 2.03 1.69 1dabA1 PRO 346 HG3 0.04 0.15 0.07 -0.04 2.03 2.25 1dabA1 PRO 346 HD2 0.01 0.10 0.27 -0.04 3.68 4.02 1dabA1 PRO 346 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 1dabA1 GLU 347 H -0.01 0.05 -0.52 -0.55 8.60 7.58 1dabA1 GLU 347 HA 0.07 0.03 0.42 -0.75 4.29 4.05 1dabA1 GLU 347 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1dabA1 GLU 347 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.92 1dabA1 GLU 347 HG2 0.00 0.14 -0.04 -0.04 2.34 2.40 1dabA1 GLU 347 HG3 0.05 0.02 0.08 -0.04 2.34 2.45 1dabA1 PRO 348 HA -0.16 0.28 0.35 -0.51 4.44 4.40 1dabA1 PRO 348 HB2 -0.03 -0.00 -0.00 -0.04 2.28 2.20 1dabA1 PRO 348 HB3 -0.13 -0.00 0.14 -0.04 2.02 1.99 1dabA1 PRO 348 HG2 0.07 -0.01 0.02 -0.04 2.03 2.07 1dabA1 PRO 348 HG3 0.24 0.10 0.02 -0.04 2.03 2.34 1dabA1 PRO 348 HD2 0.14 0.04 0.21 -0.04 3.68 4.03 1dabA1 PRO 348 HD3 0.09 0.11 0.19 -0.04 3.65 4.00 1dabA1 VAL 349 H -0.10 0.64 0.38 -0.55 8.24 8.61 1dabA1 VAL 349 HA -0.06 0.17 0.93 -0.75 4.13 4.42 1dabA1 VAL 349 HB -0.10 -0.06 0.10 -0.04 2.12 2.02 1dabA1 VAL 349 HG13 -0.10 -0.03 -0.32 -0.04 0.97 0.48 1dabA1 VAL 349 HG23 -0.07 0.05 -0.19 -0.04 0.95 0.70 1dabA1 LYS 350 H -0.07 0.67 0.18 -0.55 8.42 8.65 1dabA1 LYS 350 HA -0.09 0.24 0.98 -0.75 4.32 4.70 1dabA1 LYS 350 HB2 -0.05 -0.01 -0.05 -0.04 1.87 1.71 1dabA1 LYS 350 HB3 -0.05 0.06 0.17 -0.04 1.79 1.92 1dabA1 LYS 350 HG2 -0.04 -0.03 -0.10 -0.04 1.46 1.25 1dabA1 LYS 350 HG3 -0.06 -0.04 -0.27 -0.04 1.46 1.05 1dabA1 LYS 350 HD2 -0.08 0.17 -0.09 -0.04 1.69 1.65 1dabA1 LYS 350 HD3 -0.05 -0.03 -0.09 -0.04 1.68 1.46 1dabA1 LYS 350 HE2 -0.07 0.02 -0.27 -0.04 2.99 2.64 1dabA1 LYS 350 HE3 -0.06 -0.05 -0.29 -0.04 2.99 2.55 1dabA1 LEU 351 H -0.13 0.69 0.36 -0.55 8.37 8.74 1dabA1 LEU 351 HA -0.11 0.27 1.05 -0.75 4.35 4.80 1dabA1 LEU 351 HB2 -0.17 -0.01 -0.06 -0.04 1.64 1.37 1dabA1 LEU 351 HB3 -0.23 -0.02 0.11 -0.04 1.64 1.46 1dabA1 LEU 351 HG -0.23 -0.03 -0.35 -0.04 1.64 0.99 1dabA1 LEU 351 HD13 -0.14 0.03 -0.11 -0.04 0.93 0.68 1dabA1 LEU 351 HD23 -0.39 -0.02 -0.16 -0.04 0.89 0.28 1dabA1 THR 352 H -0.09 0.79 0.40 -0.55 8.28 8.83 1dabA1 THR 352 HA -0.09 0.23 1.13 -0.75 4.39 4.90 1dabA1 THR 352 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1dabA1 THR 352 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.94 1dabA1 LEU 353 H -0.06 0.74 0.40 -0.55 8.37 8.90 1dabA1 LEU 353 HA -0.04 0.34 1.09 -0.75 4.35 4.99 1dabA1 LEU 353 HB2 -0.01 -0.11 0.13 -0.04 1.64 1.62 1dabA1 LEU 353 HB3 -0.01 0.02 0.08 -0.04 1.64 1.70 1dabA1 LEU 353 HG -0.12 -0.00 -0.15 -0.04 1.64 1.33 1dabA1 LEU 353 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1dabA1 LEU 353 HD23 -0.11 0.02 -0.29 -0.04 0.89 0.47 1dabA1 THR 354 H -0.01 0.69 0.41 -0.55 8.28 8.82 1dabA1 THR 354 HA 0.00 0.26 0.88 -0.75 4.39 4.77 1dabA1 THR 354 HB -0.00 -0.10 0.10 -0.04 4.32 4.28 1dabA1 THR 354 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.93 1dabA1 GLY 355 H 0.00 0.18 0.19 -0.55 8.43 8.26 1dabA1 GLY 355 HA2 0.01 0.14 0.47 -0.51 4.01 4.12 1dabA1 GLY 355 HA3 0.00 -0.16 0.51 -0.51 4.01 3.85 1dabA1 GLY 356 H 0.02 0.37 -0.13 -0.55 8.43 8.14 1dabA1 GLY 356 HA2 0.02 0.26 0.00 -0.51 4.01 3.79 1dabA1 GLY 356 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1dabA1 ALA 357 H 0.02 0.16 -0.44 -0.55 8.40 7.59 1dabA1 ALA 357 HA 0.03 0.15 0.31 -0.75 4.34 4.08 1dabA1 ALA 357 HB3 0.01 -0.03 -0.03 -0.04 1.41 1.31 1dabA1 ASP 358 H 0.04 0.76 0.22 -0.55 8.40 8.88 1dabA1 ASP 358 HA 0.08 0.15 1.01 -0.75 4.63 5.11 1dabA1 ASP 358 HB2 0.09 0.11 -0.02 -0.04 2.71 2.84 1dabA1 ASP 358 HB3 0.16 -0.06 0.26 -0.04 2.70 3.02 1dabA1 ALA 359 H 0.11 0.70 0.37 -0.55 8.40 9.03 1dabA1 ALA 359 HA -0.06 0.24 1.15 -0.75 4.34 4.92 1dabA1 ALA 359 HB3 0.04 -0.02 0.01 -0.04 1.41 1.39 1dabA1 GLN 360 H 0.02 0.39 0.24 -0.55 8.47 8.58 1dabA1 GLN 360 HA 0.16 0.21 1.08 -0.75 4.36 5.06 1dabA1 GLN 360 HB2 0.06 0.00 -0.09 -0.04 2.15 2.08 1dabA1 GLN 360 HB3 0.05 -0.07 0.28 -0.04 2.02 2.24 1dabA1 GLN 360 HG2 0.06 0.01 0.03 -0.04 2.40 2.46 1dabA1 GLN 360 HG3 0.05 0.02 0.16 -0.04 2.39 2.58 1dabA1 GLN 360 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1dabA1 GLN 360 HE22 0.05 0.02 -0.00 -0.04 7.69 7.71 1dabA1 GLY 361 H 0.20 0.64 0.43 -0.55 8.43 9.15 1dabA1 GLY 361 HA2 0.12 0.18 0.43 -0.51 4.01 4.23 1dabA1 GLY 361 HA3 0.14 0.07 0.50 -0.51 4.01 4.21 1dabA1 ASP 362 H 0.16 0.55 0.47 -0.55 8.40 9.03 1dabA1 ASP 362 HA 0.40 0.04 0.78 -0.75 4.63 5.10 1dabA1 ASP 362 HB2 0.13 0.01 0.17 -0.04 2.71 2.98 1dabA1 ASP 362 HB3 0.16 0.16 0.16 -0.04 2.70 3.13 1dabA1 ILE 363 H 0.32 0.41 0.29 -0.55 8.25 8.72 1dabA1 ILE 363 HA -0.02 0.18 0.95 -0.75 4.18 4.54 1dabA1 ILE 363 HB -0.06 -0.08 0.14 -0.04 1.89 1.85 1dabA1 ILE 363 HG12 -0.33 0.01 -0.09 -0.04 1.49 1.04 1dabA1 ILE 363 HG13 -0.23 -0.02 -0.26 -0.04 1.21 0.65 1dabA1 ILE 363 HG23 -0.18 -0.00 -0.15 -0.04 0.93 0.55 1dabA1 ILE 363 HD13 -1.33 0.01 -0.13 -0.04 0.88 -0.61 1dabA1 VAL 364 H -0.02 0.78 0.38 -0.55 8.24 8.83 1dabA1 VAL 364 HA -0.05 0.05 0.96 -0.75 4.13 4.34 1dabA1 VAL 364 HB -0.04 0.05 0.14 -0.04 2.12 2.23 1dabA1 VAL 364 HG13 -0.16 0.01 -0.01 -0.04 0.97 0.76 1dabA1 VAL 364 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 1dabA1 ALA 365 H -0.14 0.19 0.24 -0.55 8.40 8.15 1dabA1 ALA 365 HA -0.27 0.21 0.82 -0.75 4.34 4.35 1dabA1 ALA 365 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 1dabA1 THR 366 H -0.12 0.24 -0.04 -0.55 8.28 7.81 1dabA1 THR 366 HA -0.08 0.18 1.05 -0.75 4.39 4.78 1dabA1 THR 366 HB -0.02 -0.06 0.09 -0.04 4.32 4.29 1dabA1 THR 366 HG23 -0.09 0.04 -0.06 -0.04 1.22 1.07 1dabA1 GLU 367 H -0.05 0.16 -0.15 -0.55 8.60 8.02 1dabA1 GLU 367 HA -0.03 0.01 0.34 -0.75 4.29 3.86 1dabA1 GLU 367 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1dabA1 GLU 367 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 1dabA1 GLU 367 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1dabA1 GLU 367 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 1dabA1 LEU 368 H -0.01 0.08 0.15 -0.55 8.37 8.05 1dabA1 LEU 368 HA -0.01 0.18 0.49 -0.75 4.35 4.25 1dabA1 LEU 368 HB2 -0.00 -0.02 -0.15 -0.04 1.64 1.42 1dabA1 LEU 368 HB3 -0.01 0.26 0.01 -0.04 1.64 1.86 1dabA1 LEU 368 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 1dabA1 LEU 368 HD13 0.00 -0.04 0.06 -0.04 0.93 0.91 1dabA1 LEU 368 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1dabA1 PRO 369 HA 0.01 0.12 0.61 -0.51 4.44 4.67 1dabA1 PRO 369 HB2 0.01 -0.01 0.29 -0.04 2.28 2.53 1dabA1 PRO 369 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1dabA1 PRO 369 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1dabA1 PRO 369 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1dabA1 PRO 369 HD2 -0.00 0.14 0.01 -0.04 3.68 3.78 1dabA1 PRO 369 HD3 -0.01 0.22 0.09 -0.04 3.65 3.91 1dabA1 SER 370 H 0.01 0.42 -0.61 -0.55 8.46 7.72 1dabA1 SER 370 HA 0.01 0.00 0.26 -0.75 4.49 4.01 1dabA1 SER 370 HB2 0.01 -0.04 -0.35 -0.04 3.95 3.53 1dabA1 SER 370 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1dabA1 ILE 371 H 0.01 0.54 -0.18 -0.55 8.25 8.07 1dabA1 ILE 371 HA 0.02 0.01 0.36 -0.75 4.18 3.82 1dabA1 ILE 371 HB 0.04 0.04 -0.05 -0.04 1.89 1.88 1dabA1 ILE 371 HG12 0.01 0.11 -0.18 -0.04 1.49 1.39 1dabA1 ILE 371 HG13 0.01 -0.09 -0.19 -0.04 1.21 0.90 1dabA1 ILE 371 HG23 0.03 0.03 0.13 -0.04 0.93 1.08 1dabA1 ILE 371 HD13 0.02 0.04 -0.01 -0.04 0.88 0.89 1dabA1 PRO 372 HA 0.01 -0.01 0.41 -0.51 4.44 4.35 1dabA1 PRO 372 HB2 0.02 -0.04 0.12 -0.04 2.28 2.35 1dabA1 PRO 372 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1dabA1 PRO 372 HG2 0.01 -0.01 0.09 -0.04 2.03 2.08 1dabA1 PRO 372 HG3 0.01 0.06 0.13 -0.04 2.03 2.19 1dabA1 PRO 372 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 1dabA1 PRO 372 HD3 0.01 0.18 0.02 -0.04 3.65 3.83 1dabA1 GLY 373 H 0.01 0.14 0.14 -0.55 8.43 8.17 1dabA1 GLY 373 HA2 0.00 0.08 0.42 -0.51 4.01 4.00 1dabA1 GLY 373 HA3 0.01 -0.02 0.33 -0.51 4.01 3.81 1dabA1 THR 374 H 0.03 0.11 0.12 -0.55 8.28 7.99 1dabA1 THR 374 HA 0.05 0.18 0.71 -0.75 4.39 4.58 1dabA1 THR 374 HB 0.08 0.00 0.21 -0.04 4.32 4.57 1dabA1 THR 374 HG23 0.03 -0.02 0.01 -0.04 1.22 1.21 1dabA1 SER 375 H 0.07 0.36 -0.65 -0.55 8.46 7.69 1dabA1 SER 375 HA 0.23 0.11 0.67 -0.75 4.49 4.74 1dabA1 SER 375 HB2 0.06 0.05 -0.45 -0.04 3.95 3.58 1dabA1 SER 375 HB3 0.09 -0.09 0.07 -0.04 3.93 3.96 1dabA1 ILE 376 H 0.03 0.25 -0.25 -0.55 8.25 7.74 1dabA1 ILE 376 HA -0.07 0.10 0.87 -0.75 4.18 4.32 1dabA1 ILE 376 HB -0.07 0.16 0.13 -0.04 1.89 2.07 1dabA1 ILE 376 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 1dabA1 ILE 376 HG13 -0.00 -0.01 -0.32 -0.04 1.21 0.84 1dabA1 ILE 376 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 1dabA1 ILE 376 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 1dabA1 GLY 377 H -0.43 0.62 0.19 -0.55 8.43 8.27 1dabA1 GLY 377 HA2 -1.64 0.02 0.48 -0.51 4.01 2.36 1dabA1 GLY 377 HA3 -0.76 0.02 0.25 -0.51 4.01 3.01 1dabA1 PRO 378 HA -0.15 0.10 0.47 -0.51 4.44 4.34 1dabA1 PRO 378 HB2 -0.09 -0.04 -0.13 -0.04 2.28 1.98 1dabA1 PRO 378 HB3 -0.09 0.01 0.07 -0.04 2.02 1.96 1dabA1 PRO 378 HG2 -0.08 0.01 0.05 -0.04 2.03 1.97 1dabA1 PRO 378 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 1dabA1 PRO 378 HD2 -0.34 0.07 0.22 -0.04 3.68 3.59 1dabA1 PRO 378 HD3 -0.39 0.22 0.21 -0.04 3.65 3.64 1dabA1 LEU 379 H -0.11 0.10 0.18 -0.55 8.37 8.00 1dabA1 LEU 379 HA -0.12 0.26 1.02 -0.75 4.35 4.77 1dabA1 LEU 379 HB2 -0.12 0.10 0.03 -0.04 1.64 1.61 1dabA1 LEU 379 HB3 -0.11 0.05 0.31 -0.04 1.64 1.84 1dabA1 LEU 379 HG -0.16 -0.15 -0.11 -0.04 1.64 1.17 1dabA1 LEU 379 HD13 -0.16 0.04 -0.17 -0.04 0.93 0.61 1dabA1 LEU 379 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.56 1dabA1 ASP 380 H -0.10 0.80 0.31 -0.55 8.40 8.86 1dabA1 ASP 380 HA -0.10 0.07 1.08 -0.75 4.63 4.93 1dabA1 ASP 380 HB2 -0.07 0.05 0.13 -0.04 2.71 2.78 1dabA1 ASP 380 HB3 -0.07 0.00 0.03 -0.04 2.70 2.63 1dabA1 VAL 381 H -0.13 0.65 0.42 -0.55 8.24 8.63 1dabA1 VAL 381 HA -0.17 0.29 1.10 -0.75 4.13 4.60 1dabA1 VAL 381 HB -0.30 0.05 0.19 -0.04 2.12 2.02 1dabA1 VAL 381 HG13 -0.38 0.00 -0.19 -0.04 0.97 0.36 1dabA1 VAL 381 HG23 -0.38 -0.03 -0.15 -0.04 0.95 0.35 1dabA1 ALA 382 H -0.13 0.73 0.44 -0.55 8.40 8.89 1dabA1 ALA 382 HA -0.06 0.12 1.02 -0.75 4.34 4.67 1dabA1 ALA 382 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.32 1dabA1 LEU 383 H -0.01 0.64 0.29 -0.55 8.37 8.74 1dabA1 LEU 383 HA -0.01 0.28 1.02 -0.75 4.35 4.89 1dabA1 LEU 383 HB2 0.06 -0.13 0.04 -0.04 1.64 1.56 1dabA1 LEU 383 HB3 0.06 0.02 -0.04 -0.04 1.64 1.65 1dabA1 LEU 383 HG 0.00 0.05 -0.11 -0.04 1.64 1.54 1dabA1 LEU 383 HD13 0.22 0.01 -0.19 -0.04 0.93 0.94 1dabA1 LEU 383 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.63 1dabA1 ALA 384 H 0.01 0.53 0.36 -0.55 8.40 8.75 1dabA1 ALA 384 HA 0.01 0.39 0.72 -0.75 4.34 4.70 1dabA1 ALA 384 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.35 1dabA1 SER 385 H 0.00 0.25 0.20 -0.55 8.46 8.36 1dabA1 SER 385 HA 0.00 0.14 0.48 -0.75 4.49 4.36 1dabA1 SER 385 HB2 0.00 0.06 0.21 -0.04 3.95 4.19 1dabA1 SER 385 HB3 0.00 0.07 0.17 -0.04 3.93 4.13 1dabA1 GLN 386 H 0.01 0.84 0.22 -0.55 8.47 8.99 1dabA1 GLN 386 HA 0.01 0.11 0.45 -0.75 4.36 4.18 1dabA1 GLN 386 HB2 0.01 -0.01 0.23 -0.04 2.15 2.35 1dabA1 GLN 386 HB3 0.01 0.02 0.22 -0.04 2.02 2.23 1dabA1 GLN 386 HG2 0.00 -0.12 -0.34 -0.04 2.40 1.91 1dabA1 GLN 386 HG3 0.00 -0.00 -0.05 -0.04 2.39 2.30 1dabA1 GLN 386 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1dabA1 GLN 386 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1dabA1 ALA 387 H 0.02 0.48 -0.36 -0.55 8.40 7.99 1dabA1 ALA 387 HA 0.04 0.18 0.40 -0.75 4.34 4.20 1dabA1 ALA 387 HB3 0.03 -0.08 -0.09 -0.04 1.41 1.23 1dabA1 ARG 388 H 0.08 0.80 0.32 -0.55 8.46 9.10 1dabA1 ARG 388 HA 0.13 0.18 0.92 -0.75 4.34 4.82 1dabA1 ARG 388 HB2 0.06 0.06 -0.13 -0.04 1.90 1.85 1dabA1 ARG 388 HB3 0.08 0.01 0.14 -0.04 1.80 1.98 1dabA1 ARG 388 HG2 0.10 0.04 -0.23 -0.04 1.67 1.54 1dabA1 ARG 388 HG3 0.06 -0.06 -0.04 -0.04 1.67 1.58 1dabA1 ARG 388 HD2 0.07 0.01 -0.06 -0.04 3.22 3.20 1dabA1 ARG 388 HD3 0.04 -0.03 -0.13 -0.04 3.22 3.07 1dabA1 TRP 389 H 0.28 0.62 0.35 -0.55 7.97 8.68 1dabA1 TRP 389 HA 0.03 0.29 1.04 -0.75 4.62 5.22 1dabA1 TRP 389 HB2 -0.05 -0.02 -0.04 -0.04 3.23 3.08 1dabA1 TRP 389 HB3 -0.01 -0.04 0.14 -0.04 3.23 3.28 1dabA1 TRP 389 HD1 0.00 0.08 -0.16 -0.04 7.22 7.10 1dabA1 TRP 389 HE1 0.00 0.61 -0.03 -0.04 10.20 10.74 1dabA1 TRP 389 HE3 -0.84 -0.01 -0.10 -0.04 7.59 6.60 1dabA1 TRP 389 HZ2 -0.04 -0.07 -0.12 -0.04 7.44 7.17 1dabA1 TRP 389 HZ3 -1.87 -0.01 -0.13 -0.04 7.13 5.07 1dabA1 TRP 389 HH2 -0.39 -0.07 -0.23 -0.04 7.19 6.46 1dabA1 THR 390 H 0.14 0.64 0.33 -0.55 8.28 8.83 1dabA1 THR 390 HA -0.22 0.30 1.32 -0.75 4.39 5.04 1dabA1 THR 390 HB -0.09 0.01 0.24 -0.04 4.32 4.45 1dabA1 THR 390 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1dabA1 GLY 391 H -0.44 0.65 0.35 -0.55 8.43 8.44 1dabA1 GLY 391 HA2 -0.05 0.01 0.28 -0.51 4.01 3.74 1dabA1 GLY 391 HA3 -0.00 0.30 0.43 -0.51 4.01 4.22 1dabA1 ALA 392 H 0.15 0.22 0.23 -0.55 8.40 8.45 1dabA1 ALA 392 HA 0.27 0.18 0.89 -0.75 4.34 4.92 1dabA1 ALA 392 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 1dabA1 THR 393 H 0.33 0.32 0.31 -0.55 8.28 8.69 1dabA1 THR 393 HA 0.18 0.31 1.08 -0.75 4.39 5.20 1dabA1 THR 393 HB 0.11 0.02 -0.17 -0.04 4.32 4.25 1dabA1 THR 393 HG23 0.04 -0.03 0.22 -0.04 1.22 1.41 1dabA1 ARG 394 H 0.06 0.20 0.32 -0.55 8.46 8.49 1dabA1 ARG 394 HA 0.07 0.05 0.85 -0.75 4.34 4.55 1dabA1 ARG 394 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 1dabA1 ARG 394 HB3 0.03 0.03 0.23 -0.04 1.80 2.05 1dabA1 ARG 394 HG2 0.07 0.01 0.07 -0.04 1.67 1.77 1dabA1 ARG 394 HG3 0.05 0.01 -0.14 -0.04 1.67 1.56 1dabA1 ARG 394 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1dabA1 ARG 394 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1dabA1 ALA 395 H 0.02 -0.01 0.23 -0.55 8.40 8.09 1dabA1 ALA 395 HA -0.03 0.27 0.91 -0.75 4.34 4.74 1dabA1 ALA 395 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.28 1dabA1 VAL 396 H -0.03 0.08 0.11 -0.55 8.24 7.86 1dabA1 VAL 396 HA -0.11 0.20 0.73 -0.75 4.13 4.20 1dabA1 VAL 396 HB -0.10 -0.01 0.10 -0.04 2.12 2.06 1dabA1 VAL 396 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.56 1dabA1 VAL 396 HG23 -0.24 -0.01 -0.06 -0.04 0.95 0.59 1dabA1 ASP 397 H -0.08 0.56 0.42 -0.55 8.40 8.75 1dabA1 ASP 397 HA -0.03 0.04 0.66 -0.75 4.63 4.55 1dabA1 ASP 397 HB2 -0.07 0.02 0.11 -0.04 2.71 2.73 1dabA1 ASP 397 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 1dabA1 SER 398 H -0.07 0.34 0.28 -0.55 8.46 8.46 1dabA1 SER 398 HA -0.01 0.22 0.89 -0.75 4.49 4.83 1dabA1 SER 398 HB2 -0.01 0.04 0.08 -0.04 3.95 4.01 1dabA1 SER 398 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 1dabA1 LEU 399 H -0.01 0.68 0.33 -0.55 8.37 8.82 1dabA1 LEU 399 HA -0.08 0.36 0.97 -0.75 4.35 4.84 1dabA1 LEU 399 HB2 -0.14 -0.01 -0.18 -0.04 1.64 1.27 1dabA1 LEU 399 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 1dabA1 LEU 399 HG 0.02 -0.01 -0.32 -0.04 1.64 1.29 1dabA1 LEU 399 HD13 -0.14 0.02 -0.11 -0.04 0.93 0.66 1dabA1 LEU 399 HD23 -0.25 -0.02 -0.13 -0.04 0.89 0.45 1dabA1 SER 400 H -0.04 0.50 0.39 -0.55 8.46 8.76 1dabA1 SER 400 HA 0.02 0.29 1.04 -0.75 4.49 5.09 1dabA1 SER 400 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 1dabA1 SER 400 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1dabA1 ILE 401 H 0.03 0.54 0.21 -0.55 8.25 8.48 1dabA1 ILE 401 HA 0.04 0.16 0.74 -0.75 4.18 4.36 1dabA1 ILE 401 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 1dabA1 ILE 401 HG12 0.12 0.05 -0.18 -0.04 1.49 1.43 1dabA1 ILE 401 HG13 0.09 0.02 -0.50 -0.04 1.21 0.77 1dabA1 ILE 401 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1dabA1 ILE 401 HD13 0.25 0.01 -0.16 -0.04 0.88 0.94 1dabA1 ASP 402 H 0.02 0.72 0.12 -0.55 8.40 8.71 1dabA1 ASP 402 HA 0.01 0.17 0.97 -0.75 4.63 5.02 1dabA1 ASP 402 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 1dabA1 ASP 402 HB3 0.00 0.02 0.25 -0.04 2.70 2.93 1dabA1 ASN 403 H 0.00 0.47 0.08 -0.55 8.53 8.53 1dabA1 ASN 403 HA -0.00 0.22 0.27 -0.75 4.76 4.49 1dabA1 ASN 403 HB2 -0.00 0.02 0.05 -0.04 2.88 2.91 1dabA1 ASN 403 HB3 0.00 -0.14 0.13 -0.04 2.79 2.74 1dabA1 ASN 403 HD21 -0.00 0.03 0.07 -0.04 7.03 7.08 1dabA1 ASN 403 HD22 -0.00 -0.08 0.11 -0.04 7.74 7.73 1dabA1 ALA 404 H 0.02 0.13 -0.33 -0.55 8.40 7.67 1dabA1 ALA 404 HA 0.03 0.15 0.60 -0.75 4.34 4.36 1dabA1 ALA 404 HB3 0.04 0.01 -0.34 -0.04 1.41 1.08 1dabA1 THR 405 H 0.08 0.63 0.22 -0.55 8.28 8.67 1dabA1 THR 405 HA 0.08 0.20 0.98 -0.75 4.39 4.91 1dabA1 THR 405 HB 0.02 0.04 0.02 -0.04 4.32 4.36 1dabA1 THR 405 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1dabA1 TRP 406 H 0.18 0.67 0.36 -0.55 7.97 8.64 1dabA1 TRP 406 HA -0.00 0.25 1.08 -0.75 4.62 5.20 1dabA1 TRP 406 HB2 0.15 -0.01 0.03 -0.04 3.23 3.36 1dabA1 TRP 406 HB3 -0.03 -0.04 0.23 -0.04 3.23 3.35 1dabA1 TRP 406 HD1 -0.80 0.31 -0.09 -0.04 7.22 6.59 1dabA1 TRP 406 HE1 -1.41 0.32 -0.08 -0.04 10.20 8.99 1dabA1 TRP 406 HE3 0.03 -0.01 -0.06 -0.04 7.59 7.51 1dabA1 TRP 406 HZ2 -0.20 -0.10 0.07 -0.04 7.44 7.17 1dabA1 TRP 406 HZ3 0.05 0.01 -0.11 -0.04 7.13 7.04 1dabA1 TRP 406 HH2 0.00 0.00 -0.07 -0.04 7.19 7.08 1dabA1 VAL 407 H 0.05 0.78 0.29 -0.55 8.24 8.80 1dabA1 VAL 407 HA -0.23 0.16 0.92 -0.75 4.13 4.23 1dabA1 VAL 407 HB -0.10 -0.05 0.30 -0.04 2.12 2.23 1dabA1 VAL 407 HG13 -0.10 0.00 -0.07 -0.04 0.97 0.76 1dabA1 VAL 407 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.83 1dabA1 MET 408 H -0.76 0.44 0.16 -0.55 8.47 7.76 1dabA1 MET 408 HA -0.83 0.28 0.79 -0.75 4.52 4.00 1dabA1 MET 408 HB2 -1.87 -0.02 0.05 -0.04 2.15 0.27 1dabA1 MET 408 HB3 -0.96 -0.07 0.12 -0.04 2.03 1.08 1dabA1 MET 408 HG2 -0.49 0.06 0.02 -0.04 2.63 2.19 1dabA1 MET 408 HG3 -0.94 -0.02 0.14 -0.04 2.56 1.70 1dabA1 MET 408 HE3 -0.61 -0.01 -0.25 -0.04 2.10 1.19 1dabA1 THR 409 H -0.21 0.31 0.12 -0.55 8.28 7.95 1dabA1 THR 409 HA -0.12 0.18 0.70 -0.75 4.39 4.39 1dabA1 THR 409 HB -0.05 0.01 0.03 -0.04 4.32 4.27 1dabA1 THR 409 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.01 1dabA1 ASP 410 H -0.12 0.18 0.04 -0.55 8.40 7.96 1dabA1 ASP 410 HA -0.05 0.13 0.40 -0.75 4.63 4.36 1dabA1 ASP 410 HB2 -0.02 0.12 -0.25 -0.04 2.71 2.53 1dabA1 ASP 410 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.60 1dabA1 ASN 411 H -0.02 0.13 0.15 -0.55 8.53 8.24 1dabA1 ASN 411 HA -0.01 0.08 0.60 -0.75 4.76 4.68 1dabA1 ASN 411 HB2 -0.00 -0.03 0.19 -0.04 2.88 3.00 1dabA1 ASN 411 HB3 0.02 0.08 0.13 -0.04 2.79 2.97 1dabA1 ASN 411 HD21 -0.11 0.08 0.08 -0.04 7.03 7.04 1dabA1 ASN 411 HD22 -0.04 0.00 0.08 -0.04 7.74 7.74 1dabA1 SER 412 H 0.03 0.42 0.53 -0.55 8.46 8.89 1dabA1 SER 412 HA 0.13 0.25 1.03 -0.75 4.49 5.14 1dabA1 SER 412 HB2 0.17 -0.06 0.20 -0.04 3.95 4.21 1dabA1 SER 412 HB3 0.45 -0.00 0.26 -0.04 3.93 4.60 1dabA1 ASN 413 H 0.14 0.47 0.55 -0.55 8.53 9.14 1dabA1 ASN 413 HA 0.11 0.41 1.09 -0.75 4.76 5.62 1dabA1 ASN 413 HB2 0.06 -0.12 0.26 -0.04 2.88 3.05 1dabA1 ASN 413 HB3 0.06 0.03 -0.03 -0.04 2.79 2.81 1dabA1 ASN 413 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.98 1dabA1 ASN 413 HD22 0.06 0.05 0.00 -0.04 7.74 7.81 1dabA1 VAL 414 H 0.12 0.66 0.29 -0.55 8.24 8.76 1dabA1 VAL 414 HA 0.05 0.29 0.82 -0.75 4.13 4.53 1dabA1 VAL 414 HB 0.19 -0.02 -0.11 -0.04 2.12 2.14 1dabA1 VAL 414 HG13 0.05 -0.03 -0.49 -0.04 0.97 0.46 1dabA1 VAL 414 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 1dabA1 GLY 415 H 0.01 0.56 0.22 -0.55 8.43 8.68 1dabA1 GLY 415 HA2 0.03 -0.07 0.47 -0.51 4.01 3.93 1dabA1 GLY 415 HA3 0.01 0.19 0.55 -0.51 4.01 4.25 1dabA1 ALA 416 H 0.02 0.60 0.32 -0.55 8.40 8.80 1dabA1 ALA 416 HA 0.05 0.13 1.11 -0.75 4.34 4.88 1dabA1 ALA 416 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 1dabA1 LEU 417 H 0.09 0.85 0.26 -0.55 8.37 9.02 1dabA1 LEU 417 HA 0.08 0.23 1.08 -0.75 4.35 4.98 1dabA1 LEU 417 HB2 0.17 -0.02 -0.09 -0.04 1.64 1.65 1dabA1 LEU 417 HB3 0.16 0.04 0.19 -0.04 1.64 1.99 1dabA1 LEU 417 HG 0.14 -0.03 -0.37 -0.04 1.64 1.34 1dabA1 LEU 417 HD13 0.18 0.05 -0.11 -0.04 0.93 1.01 1dabA1 LEU 417 HD23 0.33 -0.02 -0.12 -0.04 0.89 1.04 1dabA1 ARG 418 H 0.05 0.85 0.37 -0.55 8.46 9.18 1dabA1 ARG 418 HA 0.08 0.22 0.97 -0.75 4.34 4.86 1dabA1 ARG 418 HB2 0.03 0.01 0.07 -0.04 1.90 1.96 1dabA1 ARG 418 HB3 0.04 -0.02 -0.03 -0.04 1.80 1.75 1dabA1 ARG 418 HG2 0.04 -0.02 -0.11 -0.04 1.67 1.53 1dabA1 ARG 418 HG3 0.06 0.05 -0.23 -0.04 1.67 1.51 1dabA1 ARG 418 HD2 0.03 0.00 -0.38 -0.04 3.22 2.84 1dabA1 ARG 418 HD3 0.02 0.01 -0.15 -0.04 3.22 3.05 1dabA1 LEU 419 H 0.10 0.51 0.30 -0.55 8.37 8.74 1dabA1 LEU 419 HA 0.03 0.24 1.00 -0.75 4.35 4.87 1dabA1 LEU 419 HB2 0.12 -0.10 -0.24 -0.04 1.64 1.39 1dabA1 LEU 419 HB3 0.01 0.06 0.00 -0.04 1.64 1.67 1dabA1 LEU 419 HG 0.05 -0.02 -0.42 -0.04 1.64 1.21 1dabA1 LEU 419 HD13 -0.22 -0.01 -0.19 -0.04 0.93 0.47 1dabA1 LEU 419 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 1dabA1 ALA 420 H 0.01 0.57 0.50 -0.55 8.40 8.94 1dabA1 ALA 420 HA 0.00 0.15 0.67 -0.75 4.34 4.40 1dabA1 ALA 420 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1dabA1 SER 421 H -0.01 0.19 0.25 -0.55 8.46 8.34 1dabA1 SER 421 HA -0.01 0.07 0.45 -0.75 4.49 4.25 1dabA1 SER 421 HB2 -0.00 -0.04 -0.05 -0.04 3.95 3.81 1dabA1 SER 421 HB3 -0.01 0.07 0.15 -0.04 3.93 4.10 1dabA1 ASP 422 H -0.01 0.14 0.01 -0.55 8.40 7.99 1dabA1 ASP 422 HA -0.02 0.03 0.26 -0.75 4.63 4.14 1dabA1 ASP 422 HB2 -0.02 0.15 0.12 -0.04 2.71 2.92 1dabA1 ASP 422 HB3 -0.03 0.00 0.16 -0.04 2.70 2.80 1dabA1 GLY 423 H -0.01 0.51 -0.08 -0.55 8.43 8.31 1dabA1 GLY 423 HA2 0.00 0.02 0.48 -0.51 4.01 4.00 1dabA1 GLY 423 HA3 0.00 0.23 0.39 -0.51 4.01 4.11 1dabA1 SER 424 H 0.00 0.46 0.40 -0.55 8.46 8.77 1dabA1 SER 424 HA -0.16 0.16 0.94 -0.75 4.49 4.67 1dabA1 SER 424 HB2 -0.05 0.01 -0.05 -0.04 3.95 3.82 1dabA1 SER 424 HB3 -0.05 0.06 -0.20 -0.04 3.93 3.70 1dabA1 VAL 425 H -0.24 0.70 0.39 -0.55 8.24 8.55 1dabA1 VAL 425 HA -0.05 0.21 1.08 -0.75 4.13 4.62 1dabA1 VAL 425 HB 0.04 -0.04 0.21 -0.04 2.12 2.29 1dabA1 VAL 425 HG13 -0.57 0.00 -0.09 -0.04 0.97 0.27 1dabA1 VAL 425 HG23 0.11 -0.00 -0.09 -0.04 0.95 0.94 1dabA1 ASP 426 H -0.16 0.83 0.32 -0.55 8.40 8.83 1dabA1 ASP 426 HA 0.10 0.05 1.00 -0.75 4.63 5.02 1dabA1 ASP 426 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.58 1dabA1 ASP 426 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 1dabA1 PHE 427 H 0.42 0.66 0.22 -0.55 8.34 9.09 1dabA1 PHE 427 HA -0.19 0.06 0.60 -0.75 4.62 4.34 1dabA1 PHE 427 HB2 -0.01 0.00 0.32 -0.04 3.15 3.42 1dabA1 PHE 427 HB3 -0.03 0.02 0.11 -0.04 3.06 3.11 1dabA1 PHE 427 HD2 -0.00 0.07 0.01 -0.04 7.28 7.32 1dabA1 PHE 427 HE2 0.11 0.00 -0.12 -0.04 7.38 7.34 1dabA1 PHE 427 HZ -0.04 0.03 -0.07 -0.04 7.32 7.20 1dabA1 GLN 428 H -0.13 0.56 0.27 -0.55 8.47 8.62 1dabA1 GLN 428 HA 0.00 -0.07 0.40 -0.75 4.36 3.94 1dabA1 GLN 428 HB2 -0.09 -0.02 -0.04 -0.04 2.15 1.95 1dabA1 GLN 428 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 1dabA1 GLN 428 HG2 0.01 0.22 -0.35 -0.04 2.40 2.24 1dabA1 GLN 428 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.23 1dabA1 GLN 428 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1dabA1 GLN 428 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.56 1dabA1 GLN 429 H 0.04 0.04 0.10 -0.55 8.47 8.11 1dabA1 GLN 429 HA 0.07 0.05 0.38 -0.75 4.36 4.11 1dabA1 GLN 429 HB2 0.05 -0.06 0.07 -0.04 2.15 2.18 1dabA1 GLN 429 HB3 0.05 -0.04 0.08 -0.04 2.02 2.06 1dabA1 GLN 429 HG2 0.07 0.26 -0.20 -0.04 2.40 2.48 1dabA1 GLN 429 HG3 0.03 -0.07 0.02 -0.04 2.39 2.33 1dabA1 GLN 429 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 1dabA1 GLN 429 HE22 0.05 0.11 0.01 -0.04 7.69 7.82 1dabA1 PRO 430 HA 0.05 0.06 0.54 -0.51 4.44 4.58 1dabA1 PRO 430 HB2 0.06 -0.04 0.04 -0.04 2.28 2.29 1dabA1 PRO 430 HB3 0.08 0.13 0.10 -0.04 2.02 2.29 1dabA1 PRO 430 HG2 0.30 0.00 -0.10 -0.04 2.03 2.19 1dabA1 PRO 430 HG3 0.34 0.06 -0.08 -0.04 2.03 2.31 1dabA1 PRO 430 HD2 0.18 -0.02 0.14 -0.04 3.68 3.94 1dabA1 PRO 430 HD3 0.18 0.23 0.18 -0.04 3.65 4.19 1dabA1 ALA 431 H 0.03 0.10 0.15 -0.55 8.40 8.14 1dabA1 ALA 431 HA 0.04 0.12 0.46 -0.75 4.34 4.19 1dabA1 ALA 431 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1dabA1 GLU 432 H 0.01 0.05 -0.04 -0.55 8.60 8.08 1dabA1 GLU 432 HA 0.00 0.13 0.82 -0.75 4.29 4.48 1dabA1 GLU 432 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.05 1dabA1 GLU 432 HB3 -0.03 0.06 0.02 -0.04 1.99 1.99 1dabA1 GLU 432 HG2 -0.00 0.05 -0.13 -0.04 2.34 2.22 1dabA1 GLU 432 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 1dabA1 ALA 433 H -0.01 0.12 0.12 -0.55 8.40 8.07 1dabA1 ALA 433 HA -0.01 0.09 0.38 -0.75 4.34 4.04 1dabA1 ALA 433 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1dabA1 GLY 434 H -1.64 0.13 0.06 -0.55 8.43 6.44 1dabA1 GLY 434 HA2 -0.83 -0.04 0.22 -0.51 4.01 2.85 1dabA1 GLY 434 HA3 -0.31 0.11 0.20 -0.51 4.01 3.50 1dabA1 ARG 435 H -0.45 0.25 -0.48 -0.55 8.46 7.23 1dabA1 ARG 435 HA -0.18 0.15 0.67 -0.75 4.34 4.22 1dabA1 ARG 435 HB2 -0.11 0.01 -0.11 -0.04 1.90 1.64 1dabA1 ARG 435 HB3 -0.06 0.06 0.12 -0.04 1.80 1.89 1dabA1 ARG 435 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.60 1dabA1 ARG 435 HG3 -0.12 0.05 0.01 -0.04 1.67 1.57 1dabA1 ARG 435 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 1dabA1 ARG 435 HD3 -0.03 -0.09 0.04 -0.04 3.22 3.10 1dabA1 PHE 436 H 0.01 0.33 -0.33 -0.55 8.34 7.80 1dabA1 PHE 436 HA 0.18 0.02 0.32 -0.75 4.62 4.39 1dabA1 PHE 436 HB2 0.12 0.00 -0.43 -0.04 3.15 2.80 1dabA1 PHE 436 HB3 0.10 -0.12 -0.25 -0.04 3.06 2.74 1dabA1 PHE 436 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.11 1dabA1 PHE 436 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1dabA1 PHE 436 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.22 1dabA1 LYS 437 H 0.33 0.07 0.20 -0.55 8.42 8.47 1dabA1 LYS 437 HA 0.01 0.20 0.90 -0.75 4.32 4.68 1dabA1 LYS 437 HB2 0.31 -0.04 -0.01 -0.04 1.87 2.09 1dabA1 LYS 437 HB3 0.07 -0.02 -0.11 -0.04 1.79 1.69 1dabA1 LYS 437 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.26 1dabA1 LYS 437 HG3 0.08 0.12 -0.25 -0.04 1.46 1.36 1dabA1 LYS 437 HD2 -0.08 -0.08 -0.46 -0.04 1.69 1.02 1dabA1 LYS 437 HD3 -0.03 0.15 -0.43 -0.04 1.68 1.33 1dabA1 LYS 437 HE2 0.12 -0.16 -0.09 -0.04 2.99 2.82 1dabA1 LYS 437 HE3 -0.09 0.19 -0.10 -0.04 2.99 2.94 1dabA1 VAL 438 H 0.09 0.17 0.20 -0.55 8.24 8.15 1dabA1 VAL 438 HA 0.24 0.34 1.12 -0.75 4.13 5.07 1dabA1 VAL 438 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 1dabA1 VAL 438 HG13 0.10 0.00 -0.21 -0.04 0.97 0.82 1dabA1 VAL 438 HG23 0.17 0.01 -0.15 -0.04 0.95 0.95 1dabA1 LEU 439 H 0.26 0.70 0.37 -0.55 8.37 9.16 1dabA1 LEU 439 HA 0.04 0.17 1.13 -0.75 4.35 4.93 1dabA1 LEU 439 HB2 -0.29 -0.03 0.08 -0.04 1.64 1.36 1dabA1 LEU 439 HB3 0.26 -0.00 0.24 -0.04 1.64 2.10 1dabA1 LEU 439 HG 0.17 -0.02 -0.14 -0.04 1.64 1.60 1dabA1 LEU 439 HD13 0.24 0.04 -0.12 -0.04 0.93 1.05 1dabA1 LEU 439 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 1dabA1 THR 440 H 0.10 0.62 0.34 -0.55 8.28 8.79 1dabA1 THR 440 HA 0.08 0.35 1.52 -0.75 4.39 5.58 1dabA1 THR 440 HB 0.06 -0.00 0.19 -0.04 4.32 4.53 1dabA1 THR 440 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.20 1dabA1 VAL 441 H 0.08 0.75 0.42 -0.55 8.24 8.94 1dabA1 VAL 441 HA 0.09 0.38 1.02 -0.75 4.13 4.86 1dabA1 VAL 441 HB 0.15 -0.07 -0.24 -0.04 2.12 1.91 1dabA1 VAL 441 HG13 0.09 0.05 -0.12 -0.04 0.97 0.94 1dabA1 VAL 441 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 1dabA1 ASN 442 H 0.06 0.65 0.49 -0.55 8.53 9.19 1dabA1 ASN 442 HA 0.05 -0.06 0.73 -0.75 4.76 4.73 1dabA1 ASN 442 HB2 0.04 0.26 0.34 -0.04 2.88 3.49 1dabA1 ASN 442 HB3 0.04 -0.07 0.08 -0.04 2.79 2.80 1dabA1 ASN 442 HD21 0.03 0.00 -0.00 -0.04 7.03 7.01 1dabA1 ASN 442 HD22 0.03 0.00 0.07 -0.04 7.74 7.80 1dabA1 THR 443 H 0.06 0.60 0.45 -0.55 8.28 8.85 1dabA1 THR 443 HA 0.07 0.08 0.98 -0.75 4.39 4.77 1dabA1 THR 443 HB 0.06 0.16 0.14 -0.04 4.32 4.64 1dabA1 THR 443 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 1dabA1 LEU 444 H 0.08 0.41 0.23 -0.55 8.37 8.54 1dabA1 LEU 444 HA 0.10 0.30 0.90 -0.75 4.35 4.90 1dabA1 LEU 444 HB2 0.10 0.01 -0.06 -0.04 1.64 1.65 1dabA1 LEU 444 HB3 0.09 -0.11 0.10 -0.04 1.64 1.68 1dabA1 LEU 444 HG -0.04 0.11 -0.29 -0.04 1.64 1.38 1dabA1 LEU 444 HD13 0.07 0.02 -0.03 -0.04 0.93 0.96 1dabA1 LEU 444 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.50 1dabA1 ALA 445 H 0.12 0.60 0.40 -0.55 8.40 8.97 1dabA1 ALA 445 HA 0.14 0.27 0.63 -0.75 4.34 4.63 1dabA1 ALA 445 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1dabA1 GLY 446 H 0.05 0.10 0.13 -0.55 8.43 8.16 1dabA1 GLY 446 HA2 0.01 -0.00 0.40 -0.51 4.01 3.90 1dabA1 GLY 446 HA3 0.07 0.30 0.83 -0.51 4.01 4.70 1dabA1 SER 447 H 0.02 0.50 0.07 -0.55 8.46 8.50 1dabA1 SER 447 HA -0.42 0.26 0.66 -0.75 4.49 4.23 1dabA1 SER 447 HB2 -0.17 -0.01 0.05 -0.04 3.95 3.78 1dabA1 SER 447 HB3 -0.07 -0.16 0.15 -0.04 3.93 3.80 1dabA1 GLY 448 H 0.36 0.21 0.12 -0.55 8.43 8.58 1dabA1 GLY 448 HA2 0.01 0.12 0.75 -0.51 4.01 4.38 1dabA1 GLY 448 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1dabA1 LEU 449 H -0.13 0.63 0.34 -0.55 8.37 8.67 1dabA1 LEU 449 HA 0.11 0.23 0.92 -0.75 4.35 4.85 1dabA1 LEU 449 HB2 0.01 -0.03 -0.19 -0.04 1.64 1.38 1dabA1 LEU 449 HB3 -0.03 0.06 0.02 -0.04 1.64 1.66 1dabA1 LEU 449 HG 0.01 0.00 -0.11 -0.04 1.64 1.50 1dabA1 LEU 449 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1dabA1 LEU 449 HD23 0.16 -0.01 -0.20 -0.04 0.89 0.81 1dabA1 PHE 450 H 0.32 0.60 0.31 -0.55 8.34 9.01 1dabA1 PHE 450 HA 0.15 0.30 1.07 -0.75 4.62 5.38 1dabA1 PHE 450 HB2 0.08 -0.06 0.15 -0.04 3.15 3.29 1dabA1 PHE 450 HB3 0.16 0.05 0.02 -0.04 3.06 3.25 1dabA1 PHE 450 HD2 0.25 0.07 -0.06 -0.04 7.28 7.50 1dabA1 PHE 450 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.19 1dabA1 PHE 450 HZ -0.01 0.01 -0.15 -0.04 7.32 7.12 1dabA1 ARG 451 H 0.25 0.61 0.31 -0.55 8.46 9.08 1dabA1 ARG 451 HA 0.43 0.21 0.95 -0.75 4.34 5.18 1dabA1 ARG 451 HB2 0.22 -0.07 0.19 -0.04 1.90 2.20 1dabA1 ARG 451 HB3 0.53 0.03 0.06 -0.04 1.80 2.38 1dabA1 ARG 451 HG2 0.10 -0.02 -0.13 -0.04 1.67 1.57 1dabA1 ARG 451 HG3 0.08 0.03 -0.09 -0.04 1.67 1.64 1dabA1 ARG 451 HD2 -0.09 0.01 -0.10 -0.04 3.22 3.01 1dabA1 ARG 451 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1dabA1 MET 452 H 0.05 0.70 0.31 -0.55 8.47 8.98 1dabA1 MET 452 HA -0.23 0.15 0.98 -0.75 4.52 4.66 1dabA1 MET 452 HB2 -0.24 -0.05 -0.04 -0.04 2.15 1.78 1dabA1 MET 452 HB3 -0.46 0.04 -0.01 -0.04 2.03 1.56 1dabA1 MET 452 HG2 -0.65 0.07 -0.30 -0.04 2.63 1.70 1dabA1 MET 452 HG3 -0.07 -0.01 -0.45 -0.04 2.56 1.98 1dabA1 MET 452 HE3 -0.64 0.07 -0.25 -0.04 2.10 1.23 1dabA1 ASN 453 H -0.15 0.16 0.18 -0.55 8.53 8.17 1dabA1 ASN 453 HA -0.29 0.17 0.83 -0.75 4.76 4.72 1dabA1 ASN 453 HB2 -0.04 -0.06 0.06 -0.04 2.88 2.80 1dabA1 ASN 453 HB3 -0.51 0.02 -0.05 -0.04 2.79 2.21 1dabA1 ASN 453 HD21 0.10 0.26 -0.66 -0.04 7.03 6.69 1dabA1 ASN 453 HD22 0.13 -0.14 -0.10 -0.04 7.74 7.58 1dabA1 VAL 454 H -0.49 0.62 0.40 -0.55 8.24 8.22 1dabA1 VAL 454 HA -0.31 0.22 1.00 -0.75 4.13 4.29 1dabA1 VAL 454 HB -0.40 0.02 0.04 -0.04 2.12 1.74 1dabA1 VAL 454 HG13 -0.39 -0.03 -0.16 -0.04 0.97 0.34 1dabA1 VAL 454 HG23 -0.31 0.01 -0.22 -0.04 0.95 0.40 1dabA1 PHE 455 H -0.01 1.07 0.19 -0.55 8.34 9.04 1dabA1 PHE 455 HA -0.07 0.07 0.79 -0.75 4.62 4.65 1dabA1 PHE 455 HB2 -0.04 0.02 0.16 -0.04 3.15 3.25 1dabA1 PHE 455 HB3 -0.02 -0.05 0.09 -0.04 3.06 3.04 1dabA1 PHE 455 HD2 -0.02 0.10 -0.30 -0.04 7.28 7.02 1dabA1 PHE 455 HE2 0.04 0.14 -0.24 -0.04 7.38 7.29 1dabA1 PHE 455 HZ 0.03 0.18 -0.22 -0.04 7.32 7.28 1dabA1 ALA 456 H -0.11 0.20 -0.18 -0.55 8.40 7.77 1dabA1 ALA 456 HA -0.03 0.09 0.33 -0.75 4.34 3.98 1dabA1 ALA 456 HB3 -0.02 0.09 0.07 -0.04 1.41 1.51 1dabA1 ASP 457 H 0.03 0.18 -0.21 -0.55 8.40 7.85 1dabA1 ASP 457 HA 0.00 0.03 0.19 -0.75 4.63 4.09 1dabA1 ASP 457 HB2 0.02 0.06 -0.05 -0.04 2.71 2.70 1dabA1 ASP 457 HB3 0.03 0.09 -0.39 -0.04 2.70 2.38 1dabA1 LEU 458 H 0.07 0.15 -0.35 -0.55 8.37 7.69 1dabA1 LEU 458 HA 0.00 0.19 0.84 -0.75 4.35 4.63 1dabA1 LEU 458 HB2 0.05 -0.04 -0.00 -0.04 1.64 1.60 1dabA1 LEU 458 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 1dabA1 LEU 458 HG 0.03 -0.14 -0.12 -0.04 1.64 1.37 1dabA1 LEU 458 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.67 1dabA1 LEU 458 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.81 1dabA1 GLY 459 H 0.02 0.29 -0.16 -0.55 8.43 8.04 1dabA1 GLY 459 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.73 1dabA1 GLY 459 HA3 -0.02 0.05 0.38 -0.51 4.01 3.92 1dabA1 LEU 460 H 0.05 0.30 -0.02 -0.55 8.37 8.16 1dabA1 LEU 460 HA -0.18 0.27 0.92 -0.75 4.35 4.61 1dabA1 LEU 460 HB2 0.06 -0.16 -0.04 -0.04 1.64 1.46 1dabA1 LEU 460 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.53 1dabA1 LEU 460 HG -0.01 0.14 -0.41 -0.04 1.64 1.32 1dabA1 LEU 460 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1dabA1 LEU 460 HD23 -0.09 0.05 0.01 -0.04 0.89 0.82 1dabA1 SER 461 H -0.45 0.38 0.18 -0.55 8.46 8.03 1dabA1 SER 461 HA 0.02 0.05 0.64 -0.75 4.49 4.44 1dabA1 SER 461 HB2 -0.20 0.03 0.12 -0.04 3.95 3.86 1dabA1 SER 461 HB3 -0.17 -0.10 -0.27 -0.04 3.93 3.35 1dabA1 ASP 462 H -0.11 0.46 0.28 -0.55 8.40 8.48 1dabA1 ASP 462 HA 0.22 0.04 0.65 -0.75 4.63 4.79 1dabA1 ASP 462 HB2 -0.49 -0.10 0.15 -0.04 2.71 2.23 1dabA1 ASP 462 HB3 -0.45 0.09 0.19 -0.04 2.70 2.49 1dabA1 LYS 463 H 0.10 0.56 0.48 -0.55 8.42 9.01 1dabA1 LYS 463 HA -0.15 0.31 0.97 -0.75 4.32 4.70 1dabA1 LYS 463 HB2 -0.05 0.10 -0.25 -0.04 1.87 1.63 1dabA1 LYS 463 HB3 0.10 -0.12 0.01 -0.04 1.79 1.73 1dabA1 LYS 463 HG2 -0.02 -0.04 -0.26 -0.04 1.46 1.10 1dabA1 LYS 463 HG3 -0.07 0.24 -0.09 -0.04 1.46 1.50 1dabA1 LYS 463 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 1dabA1 LYS 463 HD3 0.05 -0.08 -0.15 -0.04 1.68 1.45 1dabA1 LYS 463 HE2 -0.00 -0.03 -0.17 -0.04 2.99 2.75 1dabA1 LYS 463 HE3 -0.03 0.02 -0.14 -0.04 2.99 2.79 1dabA1 LEU 464 H -0.13 0.79 0.36 -0.55 8.37 8.84 1dabA1 LEU 464 HA 0.06 0.20 1.03 -0.75 4.35 4.89 1dabA1 LEU 464 HB2 -0.27 -0.03 0.04 -0.04 1.64 1.34 1dabA1 LEU 464 HB3 -0.28 -0.07 0.19 -0.04 1.64 1.44 1dabA1 LEU 464 HG -0.39 -0.05 -0.03 -0.04 1.64 1.13 1dabA1 LEU 464 HD13 -0.50 -0.02 -0.15 -0.04 0.93 0.21 1dabA1 LEU 464 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 1dabA1 VAL 465 H 0.05 0.58 0.31 -0.55 8.24 8.63 1dabA1 VAL 465 HA 0.02 0.21 1.02 -0.75 4.13 4.62 1dabA1 VAL 465 HB 0.05 -0.07 0.18 -0.04 2.12 2.24 1dabA1 VAL 465 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 1dabA1 VAL 465 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.77 1dabA1 VAL 466 H 0.04 0.75 0.24 -0.55 8.24 8.73 1dabA1 VAL 466 HA 0.07 0.28 0.89 -0.75 4.13 4.61 1dabA1 VAL 466 HB 0.09 0.02 0.24 -0.04 2.12 2.43 1dabA1 VAL 466 HG13 0.08 -0.05 -0.28 -0.04 0.97 0.68 1dabA1 VAL 466 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 1dabA1 MET 467 H 0.05 0.67 0.32 -0.55 8.47 8.96 1dabA1 MET 467 HA 0.04 0.07 0.48 -0.75 4.52 4.36 1dabA1 MET 467 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 1dabA1 MET 467 HB3 0.04 -0.02 0.02 -0.04 2.03 2.02 1dabA1 MET 467 HG2 0.05 0.10 -0.04 -0.04 2.63 2.70 1dabA1 MET 467 HG3 0.04 -0.02 -0.06 -0.04 2.56 2.48 1dabA1 MET 467 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1dabA1 GLN 468 H 0.05 0.55 0.24 -0.55 8.47 8.76 1dabA1 GLN 468 HA 0.04 0.20 1.14 -0.75 4.36 4.99 1dabA1 GLN 468 HB2 0.04 0.07 0.11 -0.04 2.15 2.32 1dabA1 GLN 468 HB3 0.04 -0.03 0.02 -0.04 2.02 2.00 1dabA1 GLN 468 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 1dabA1 GLN 468 HG3 0.04 -0.06 -0.26 -0.04 2.39 2.06 1dabA1 GLN 468 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1dabA1 GLN 468 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1dabA1 ASP 469 H 0.06 0.30 0.21 -0.55 8.40 8.43 1dabA1 ASP 469 HA 0.07 0.04 0.64 -0.75 4.63 4.63 1dabA1 ASP 469 HB2 0.05 0.16 -0.32 -0.04 2.71 2.57 1dabA1 ASP 469 HB3 0.05 -0.06 0.05 -0.04 2.70 2.71 1dabA1 ALA 470 H 0.10 0.18 0.18 -0.55 8.40 8.32 1dabA1 ALA 470 HA 0.11 0.15 0.77 -0.75 4.34 4.62 1dabA1 ALA 470 HB3 0.17 0.02 0.06 -0.04 1.41 1.63 1dabA1 SER 471 H 0.11 0.72 0.43 -0.55 8.46 9.17 1dabA1 SER 471 HA 0.06 0.06 0.82 -0.75 4.49 4.68 1dabA1 SER 471 HB2 0.04 -0.05 0.12 -0.04 3.95 4.01 1dabA1 SER 471 HB3 0.05 0.01 0.04 -0.04 3.93 3.98 1dabA1 GLY 472 H -0.02 0.12 0.09 -0.55 8.43 8.08 1dabA1 GLY 472 HA2 -0.12 -0.02 0.42 -0.51 4.01 3.77 1dabA1 GLY 472 HA3 -0.14 0.28 0.76 -0.51 4.01 4.40 1dabA1 GLN 473 H -0.43 0.36 0.27 -0.55 8.47 8.12 1dabA1 GLN 473 HA -0.34 0.18 1.01 -0.75 4.36 4.45 1dabA1 GLN 473 HB2 -0.19 -0.05 0.20 -0.04 2.15 2.07 1dabA1 GLN 473 HB3 -0.16 0.04 0.07 -0.04 2.02 1.93 1dabA1 GLN 473 HG2 -0.09 0.02 0.00 -0.04 2.40 2.29 1dabA1 GLN 473 HG3 -0.12 0.04 -0.16 -0.04 2.39 2.10 1dabA1 GLN 473 HE21 -0.08 -0.03 0.04 -0.04 6.97 6.85 1dabA1 GLN 473 HE22 -0.09 0.02 0.05 -0.04 7.69 7.62 1dabA1 HIS 474 H -0.50 0.84 0.30 -0.55 8.41 8.51 1dabA1 HIS 474 HA -0.08 0.17 1.13 -0.75 4.63 5.09 1dabA1 HIS 474 HB2 -0.68 0.03 -0.07 -0.04 3.26 2.50 1dabA1 HIS 474 HB3 0.19 0.03 -0.01 -0.04 3.20 3.36 1dabA1 HIS 474 HD2 -0.73 0.08 -0.32 -0.04 6.97 5.94 1dabA1 HIS 474 HE1 0.02 0.06 -0.71 -0.04 7.75 7.07 1dabA1 ARG 475 H 0.20 0.65 0.42 -0.55 8.46 9.17 1dabA1 ARG 475 HA 0.12 0.17 1.06 -0.75 4.34 4.93 1dabA1 ARG 475 HB2 0.10 0.00 0.11 -0.04 1.90 2.07 1dabA1 ARG 475 HB3 0.13 -0.03 -0.02 -0.04 1.80 1.83 1dabA1 ARG 475 HG2 0.06 0.03 -0.11 -0.04 1.67 1.61 1dabA1 ARG 475 HG3 0.03 0.01 -0.30 -0.04 1.67 1.36 1dabA1 ARG 475 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.11 1dabA1 ARG 475 HD3 0.02 0.00 -0.09 -0.04 3.22 3.11 1dabA1 LEU 476 H 0.15 0.70 0.34 -0.55 8.37 9.02 1dabA1 LEU 476 HA 0.24 0.27 1.04 -0.75 4.35 5.15 1dabA1 LEU 476 HB2 0.05 -0.08 0.00 -0.04 1.64 1.58 1dabA1 LEU 476 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 1dabA1 LEU 476 HG 0.18 -0.05 -0.34 -0.04 1.64 1.38 1dabA1 LEU 476 HD13 -0.22 -0.00 -0.21 -0.04 0.93 0.46 1dabA1 LEU 476 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.73 1dabA1 TRP 477 H 0.30 0.91 0.37 -0.55 7.97 9.00 1dabA1 TRP 477 HA 0.00 -0.01 1.01 -0.75 4.62 4.87 1dabA1 TRP 477 HB2 0.02 -0.01 -0.04 -0.04 3.23 3.16 1dabA1 TRP 477 HB3 0.01 0.03 0.10 -0.04 3.23 3.33 1dabA1 TRP 477 HD1 0.00 -0.01 -0.24 -0.04 7.22 6.93 1dabA1 TRP 477 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 1dabA1 TRP 477 HE3 -0.01 -0.12 -0.12 -0.04 7.59 7.29 1dabA1 TRP 477 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 1dabA1 TRP 477 HZ3 -0.03 -0.00 -0.16 -0.04 7.13 6.90 1dabA1 TRP 477 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.06 1dabA1 VAL 478 H -0.60 0.10 0.10 -0.55 8.24 7.29 1dabA1 VAL 478 HA -0.41 0.26 0.80 -0.75 4.13 4.03 1dabA1 VAL 478 HB -0.45 -0.03 0.03 -0.04 2.12 1.62 1dabA1 VAL 478 HG13 -0.42 -0.00 -0.35 -0.04 0.97 0.16 1dabA1 VAL 478 HG23 -0.23 0.00 -0.16 -0.04 0.95 0.52 1dabA1 ARG 479 H -0.45 0.84 0.36 -0.55 8.46 8.66 1dabA1 ARG 479 HA -0.80 0.13 0.74 -0.75 4.34 3.66 1dabA1 ARG 479 HB2 0.03 0.00 -0.11 -0.04 1.90 1.78 1dabA1 ARG 479 HB3 -0.16 -0.06 0.02 -0.04 1.80 1.55 1dabA1 ARG 479 HG2 -0.09 0.04 -0.34 -0.04 1.67 1.24 1dabA1 ARG 479 HG3 0.13 0.01 -0.05 -0.04 1.67 1.72 1dabA1 ARG 479 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.10 1dabA1 ARG 479 HD3 0.09 0.04 -0.08 -0.04 3.22 3.23 1dabA1 ASN 480 H -0.30 0.21 0.12 -0.55 8.53 8.02 1dabA1 ASN 480 HA -0.29 0.02 0.63 -0.75 4.76 4.37 1dabA1 ASN 480 HB2 -0.19 0.01 0.08 -0.04 2.88 2.75 1dabA1 ASN 480 HB3 -0.13 0.03 0.23 -0.04 2.79 2.89 1dabA1 ASN 480 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.90 1dabA1 ASN 480 HD22 -0.05 0.03 0.06 -0.04 7.74 7.74 1dabA1 SER 481 H -0.41 0.50 0.40 -0.55 8.46 8.40 1dabA1 SER 481 HA -0.11 0.24 0.87 -0.75 4.49 4.74 1dabA1 SER 481 HB2 -0.82 -0.04 0.01 -0.04 3.95 3.06 1dabA1 SER 481 HB3 -0.12 0.05 0.11 -0.04 3.93 3.93 1dabA1 GLY 482 H -0.13 0.03 -0.05 -0.55 8.43 7.73 1dabA1 GLY 482 HA2 0.14 0.24 0.85 -0.51 4.01 4.73 1dabA1 GLY 482 HA3 0.13 -0.19 0.41 -0.51 4.01 3.85 1dabA1 SER 483 H 0.06 0.01 0.09 -0.55 8.46 8.07 1dabA1 SER 483 HA 0.02 0.28 0.89 -0.75 4.49 4.92 1dabA1 SER 483 HB2 0.03 0.09 -0.06 -0.04 3.95 3.97 1dabA1 SER 483 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 1dabA1 GLU 484 H 0.03 0.14 0.12 -0.55 8.60 8.34 1dabA1 GLU 484 HA 0.06 0.05 0.24 -0.75 4.29 3.89 1dabA1 GLU 484 HB2 0.08 -0.07 0.03 -0.04 2.09 2.09 1dabA1 GLU 484 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 1dabA1 GLU 484 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.27 1dabA1 GLU 484 HG3 0.08 0.24 -0.55 -0.04 2.34 2.07 1dabA1 PRO 485 HA -0.03 0.10 0.37 -0.51 4.44 4.37 1dabA1 PRO 485 HB2 -0.35 0.22 0.02 -0.04 2.28 2.13 1dabA1 PRO 485 HB3 -0.01 0.04 -0.07 -0.04 2.02 1.94 1dabA1 PRO 485 HG2 0.10 -0.00 0.01 -0.04 2.03 2.10 1dabA1 PRO 485 HG3 0.20 0.04 0.04 -0.04 2.03 2.27 1dabA1 PRO 485 HD2 0.16 0.06 0.04 -0.04 3.68 3.90 1dabA1 PRO 485 HD3 0.11 0.06 0.10 -0.04 3.65 3.88 1dabA1 ALA 486 H -0.09 0.17 0.14 -0.55 8.40 8.08 1dabA1 ALA 486 HA 0.06 0.18 0.85 -0.75 4.34 4.68 1dabA1 ALA 486 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1dabA1 SER 487 H -0.34 0.20 0.04 -0.55 8.46 7.81 1dabA1 SER 487 HA -0.08 0.10 0.45 -0.75 4.49 4.20 1dabA1 SER 487 HB2 -0.07 -0.05 0.15 -0.04 3.95 3.94 1dabA1 SER 487 HB3 -0.04 0.12 -0.10 -0.04 3.93 3.87 1dabA1 ALA 488 H -0.10 0.11 0.11 -0.55 8.40 7.98 1dabA1 ALA 488 HA -0.35 0.07 0.54 -0.75 4.34 3.85 1dabA1 ALA 488 HB3 -0.02 0.04 0.13 -0.04 1.41 1.53 1dabA1 ASN 489 H -0.22 0.26 0.23 -0.55 8.53 8.25 1dabA1 ASN 489 HA -0.06 0.12 0.74 -0.75 4.76 4.81 1dabA1 ASN 489 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1dabA1 ASN 489 HB3 -0.07 0.01 -0.16 -0.04 2.79 2.53 1dabA1 ASN 489 HD21 0.02 0.18 0.12 -0.04 7.03 7.31 1dabA1 ASN 489 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.57 1dabA1 THR 490 H -0.02 0.16 0.17 -0.55 8.28 8.04 1dabA1 THR 490 HA 0.06 0.54 1.20 -0.75 4.39 5.44 1dabA1 THR 490 HB -0.00 -0.05 -0.07 -0.04 4.32 4.16 1dabA1 THR 490 HG23 -0.03 0.07 -0.08 -0.04 1.22 1.13 1dabA1 LEU 491 H 0.03 0.68 0.23 -0.55 8.37 8.76 1dabA1 LEU 491 HA -0.07 0.18 0.78 -0.75 4.35 4.48 1dabA1 LEU 491 HB2 -0.09 -0.12 0.06 -0.04 1.64 1.45 1dabA1 LEU 491 HB3 -0.13 0.05 -0.16 -0.04 1.64 1.36 1dabA1 LEU 491 HG 0.04 0.04 -0.31 -0.04 1.64 1.36 1dabA1 LEU 491 HD13 -0.22 -0.03 -0.16 -0.04 0.93 0.48 1dabA1 LEU 491 HD23 -0.07 0.02 -0.51 -0.04 0.89 0.29 1dabA1 LEU 492 H -0.10 0.24 0.08 -0.55 8.37 8.05 1dabA1 LEU 492 HA -0.06 0.07 0.75 -0.75 4.35 4.36 1dabA1 LEU 492 HB2 -0.06 0.01 0.03 -0.04 1.64 1.58 1dabA1 LEU 492 HB3 -0.08 0.03 0.16 -0.04 1.64 1.71 1dabA1 LEU 492 HG -0.05 -0.00 -0.25 -0.04 1.64 1.30 1dabA1 LEU 492 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.73 1dabA1 LEU 492 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1dabA1 LEU 493 H -0.07 0.35 0.34 -0.55 8.37 8.44 1dabA1 LEU 493 HA -0.17 0.26 0.61 -0.75 4.35 4.29 1dabA1 LEU 493 HB2 -0.11 0.05 0.01 -0.04 1.64 1.55 1dabA1 LEU 493 HB3 -0.21 -0.05 -0.11 -0.04 1.64 1.23 1dabA1 LEU 493 HG -0.10 -0.01 -0.07 -0.04 1.64 1.41 1dabA1 LEU 493 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.58 1dabA1 LEU 493 HD23 -0.20 0.02 -0.16 -0.04 0.89 0.50 1dabA1 VAL 494 H -0.06 0.39 0.23 -0.55 8.24 8.25 1dabA1 VAL 494 HA -0.17 0.35 1.17 -0.75 4.13 4.73 1dabA1 VAL 494 HB -0.12 -0.10 0.01 -0.04 2.12 1.86 1dabA1 VAL 494 HG13 -0.37 0.02 -0.28 -0.04 0.97 0.30 1dabA1 VAL 494 HG23 -0.92 -0.01 -0.24 -0.04 0.95 -0.26 1dabA1 GLN 495 H -0.03 0.80 0.39 -0.55 8.47 9.08 1dabA1 GLN 495 HA 0.03 0.16 0.93 -0.75 4.36 4.73 1dabA1 GLN 495 HB2 -0.00 -0.04 -0.04 -0.04 2.15 2.03 1dabA1 GLN 495 HB3 0.01 -0.07 0.19 -0.04 2.02 2.11 1dabA1 GLN 495 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.26 1dabA1 GLN 495 HG3 0.03 0.08 -0.19 -0.04 2.39 2.27 1dabA1 GLN 495 HE21 -0.00 -0.07 -0.12 -0.04 6.97 6.74 1dabA1 GLN 495 HE22 0.02 0.31 0.01 -0.04 7.69 7.99 1dabA1 THR 496 H 0.09 0.79 0.34 -0.55 8.28 8.95 1dabA1 THR 496 HA 0.10 0.18 0.82 -0.75 4.39 4.73 1dabA1 THR 496 HB 0.18 -0.09 0.14 -0.04 4.32 4.52 1dabA1 THR 496 HG23 0.27 -0.04 -0.23 -0.04 1.22 1.17 1dabA1 PRO 497 HA 0.05 0.08 0.50 -0.51 4.44 4.55 1dabA1 PRO 497 HB2 0.06 -0.19 0.05 -0.04 2.28 2.17 1dabA1 PRO 497 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1dabA1 PRO 497 HG2 0.07 0.01 -0.37 -0.04 2.03 1.70 1dabA1 PRO 497 HG3 0.06 0.25 -0.17 -0.04 2.03 2.12 1dabA1 PRO 497 HD2 0.11 -0.09 0.22 -0.04 3.68 3.87 1dabA1 PRO 497 HD3 0.09 0.35 0.22 -0.04 3.65 4.27 1dabA1 LEU 498 H 0.03 0.09 0.22 -0.55 8.37 8.16 1dabA1 LEU 498 HA 0.02 0.23 0.26 -0.75 4.35 4.11 1dabA1 LEU 498 HB2 0.01 0.03 0.20 -0.04 1.64 1.84 1dabA1 LEU 498 HB3 0.02 -0.11 0.15 -0.04 1.64 1.66 1dabA1 LEU 498 HG 0.01 -0.04 -0.09 -0.04 1.64 1.47 1dabA1 LEU 498 HD13 -0.01 0.03 0.07 -0.04 0.93 0.98 1dabA1 LEU 498 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 1dabA1 GLY 499 H 0.04 -0.02 -0.11 -0.55 8.43 7.80 1dabA1 GLY 499 HA2 0.04 0.12 0.52 -0.51 4.01 4.18 1dabA1 GLY 499 HA3 0.04 -0.06 0.26 -0.51 4.01 3.74 1dabA1 SER 500 H 0.08 -0.00 -0.28 -0.55 8.46 7.71 1dabA1 SER 500 HA 0.10 -0.15 0.42 -0.75 4.49 4.10 1dabA1 SER 500 HB2 0.14 -0.20 0.19 -0.04 3.95 4.04 1dabA1 SER 500 HB3 0.14 0.42 0.03 -0.04 3.93 4.48 1dabA1 ALA 501 H 0.09 0.08 0.25 -0.55 8.40 8.27 1dabA1 ALA 501 HA 0.09 0.18 0.68 -0.75 4.34 4.54 1dabA1 ALA 501 HB3 0.05 -0.05 0.14 -0.04 1.41 1.51 1dabA1 ALA 502 H 0.12 0.32 -0.04 -0.55 8.40 8.25 1dabA1 ALA 502 HA -0.03 0.13 0.23 -0.75 4.34 3.91 1dabA1 ALA 502 HB3 0.02 -0.04 -0.39 -0.04 1.41 0.96 1dabA1 THR 503 H -0.31 0.51 0.34 -0.55 8.28 8.27 1dabA1 THR 503 HA -0.08 0.13 0.77 -0.75 4.39 4.45 1dabA1 THR 503 HB -0.11 0.01 0.16 -0.04 4.32 4.33 1dabA1 THR 503 HG23 -0.09 -0.04 -0.12 -0.04 1.22 0.93 1dabA1 PHE 504 H -1.12 0.25 0.12 -0.55 8.34 7.04 1dabA1 PHE 504 HA -0.31 0.41 0.87 -0.75 4.62 4.84 1dabA1 PHE 504 HB2 -1.60 -0.03 -0.08 -0.04 3.15 1.40 1dabA1 PHE 504 HB3 -0.42 -0.04 -0.18 -0.04 3.06 2.37 1dabA1 PHE 504 HD2 -1.32 0.00 -0.36 -0.04 7.28 5.55 1dabA1 PHE 504 HE2 -0.26 0.01 -0.28 -0.04 7.38 6.81 1dabA1 PHE 504 HZ -0.23 -0.00 -0.24 -0.04 7.32 6.81 1dabA1 THR 505 H 0.03 0.43 0.33 -0.55 8.28 8.52 1dabA1 THR 505 HA 0.09 0.17 0.94 -0.75 4.39 4.84 1dabA1 THR 505 HB 0.06 0.09 -0.02 -0.04 4.32 4.41 1dabA1 THR 505 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1dabA1 LEU 506 H 0.09 0.17 0.18 -0.55 8.37 8.27 1dabA1 LEU 506 HA 0.08 0.17 0.71 -0.75 4.35 4.55 1dabA1 LEU 506 HB2 0.07 -0.05 0.15 -0.04 1.64 1.78 1dabA1 LEU 506 HB3 0.06 0.05 0.05 -0.04 1.64 1.76 1dabA1 LEU 506 HG -0.00 -0.14 -0.06 -0.04 1.64 1.40 1dabA1 LEU 506 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 1dabA1 LEU 506 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 1dabA1 ALA 507 H 0.15 0.78 0.40 -0.55 8.40 9.19 1dabA1 ALA 507 HA 0.12 0.15 0.62 -0.75 4.34 4.47 1dabA1 ALA 507 HB3 0.21 -0.03 -0.04 -0.04 1.41 1.51 1dabA1 ASN 508 H 0.11 -0.01 -0.02 -0.55 8.53 8.06 1dabA1 ASN 508 HA 0.30 0.02 0.49 -0.75 4.76 4.82 1dabA1 ASN 508 HB2 -0.02 -0.01 -0.09 -0.04 2.88 2.72 1dabA1 ASN 508 HB3 -0.03 0.15 0.11 -0.04 2.79 2.98 1dabA1 ASN 508 HD21 -0.94 0.42 0.19 -0.04 7.03 6.66 1dabA1 ASN 508 HD22 -0.28 0.02 0.12 -0.04 7.74 7.56 1dabA1 LYS 509 H 0.13 0.07 0.20 -0.55 8.42 8.27 1dabA1 LYS 509 HA 0.07 0.02 0.40 -0.75 4.32 4.06 1dabA1 LYS 509 HB2 0.08 0.01 0.19 -0.04 1.87 2.10 1dabA1 LYS 509 HB3 0.06 0.01 0.16 -0.04 1.79 1.98 1dabA1 LYS 509 HG2 0.04 0.04 -0.19 -0.04 1.46 1.30 1dabA1 LYS 509 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1dabA1 LYS 509 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 1dabA1 LYS 509 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1dabA1 LYS 509 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1dabA1 LYS 509 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1dabA1 ASP 510 H 0.05 0.12 0.21 -0.55 8.40 8.23 1dabA1 ASP 510 HA 0.03 0.01 0.37 -0.75 4.63 4.29 1dabA1 ASP 510 HB2 0.03 0.23 -0.02 -0.04 2.71 2.91 1dabA1 ASP 510 HB3 0.03 -0.01 0.21 -0.04 2.70 2.89 1dabA1 GLY 511 H 0.05 0.37 -0.19 -0.55 8.43 8.12 1dabA1 GLY 511 HA2 0.06 0.11 0.29 -0.51 4.01 3.96 1dabA1 GLY 511 HA3 0.05 -0.01 0.42 -0.51 4.01 3.95 1dabA1 LYS 512 H 0.03 0.44 -0.41 -0.55 8.42 7.93 1dabA1 LYS 512 HA 0.04 0.16 0.89 -0.75 4.32 4.66 1dabA1 LYS 512 HB2 0.04 -0.08 0.04 -0.04 1.87 1.83 1dabA1 LYS 512 HB3 0.03 0.03 -0.15 -0.04 1.79 1.67 1dabA1 LYS 512 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 1dabA1 LYS 512 HG3 0.03 0.11 -0.15 -0.04 1.46 1.40 1dabA1 LYS 512 HD2 0.02 -0.01 -0.47 -0.04 1.69 1.19 1dabA1 LYS 512 HD3 0.03 -0.07 -0.22 -0.04 1.68 1.37 1dabA1 LYS 512 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 1dabA1 LYS 512 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1dabA1 VAL 513 H 0.06 0.53 0.27 -0.55 8.24 8.55 1dabA1 VAL 513 HA -0.02 0.13 0.76 -0.75 4.13 4.25 1dabA1 VAL 513 HB -0.13 0.03 -0.07 -0.04 2.12 1.91 1dabA1 VAL 513 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1dabA1 VAL 513 HG23 -0.17 -0.00 -0.16 -0.04 0.95 0.58 1dabA1 ASP 514 H 0.01 0.19 0.12 -0.55 8.40 8.17 1dabA1 ASP 514 HA 0.10 0.26 1.02 -0.75 4.63 5.25 1dabA1 ASP 514 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 1dabA1 ASP 514 HB3 0.03 0.12 -0.05 -0.04 2.70 2.76 1dabA1 ILE 515 H 0.19 0.61 0.20 -0.55 8.25 8.70 1dabA1 ILE 515 HA 0.03 0.14 0.89 -0.75 4.18 4.48 1dabA1 ILE 515 HB 0.21 0.00 0.11 -0.04 1.89 2.17 1dabA1 ILE 515 HG12 -0.09 0.05 -0.10 -0.04 1.49 1.31 1dabA1 ILE 515 HG13 -0.05 -0.02 -0.48 -0.04 1.21 0.63 1dabA1 ILE 515 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1dabA1 ILE 515 HD13 -0.36 -0.02 -0.11 -0.04 0.88 0.35 1dabA1 GLY 516 H 0.05 0.16 0.06 -0.55 8.43 8.15 1dabA1 GLY 516 HA2 0.05 0.05 0.34 -0.51 4.01 3.93 1dabA1 GLY 516 HA3 0.11 0.03 0.50 -0.51 4.01 4.13 1dabA1 THR 517 H 0.10 0.19 0.17 -0.55 8.28 8.20 1dabA1 THR 517 HA -0.07 0.21 0.72 -0.75 4.39 4.49 1dabA1 THR 517 HB -0.21 0.02 0.17 -0.04 4.32 4.25 1dabA1 THR 517 HG23 -0.04 -0.00 -0.04 -0.04 1.22 1.10 1dabA1 TYR 518 H 0.16 0.43 -0.21 -0.55 8.29 8.11 1dabA1 TYR 518 HA -0.08 0.14 0.98 -0.75 4.56 4.85 1dabA1 TYR 518 HB2 0.00 0.09 0.08 -0.04 3.06 3.18 1dabA1 TYR 518 HB3 -0.29 -0.01 -0.14 -0.04 2.98 2.50 1dabA1 TYR 518 HD2 -0.08 -0.04 -0.36 -0.04 7.15 6.62 1dabA1 TYR 518 HE2 -0.04 -0.00 -0.26 -0.04 6.85 6.50 1dabA1 ARG 519 H -0.05 0.81 0.26 -0.55 8.46 8.93 1dabA1 ARG 519 HA 0.07 0.16 0.95 -0.75 4.34 4.76 1dabA1 ARG 519 HB2 -0.01 0.00 -0.03 -0.04 1.90 1.83 1dabA1 ARG 519 HB3 -0.03 0.06 0.08 -0.04 1.80 1.87 1dabA1 ARG 519 HG2 0.01 -0.05 -0.30 -0.04 1.67 1.29 1dabA1 ARG 519 HG3 0.04 -0.03 -0.11 -0.04 1.67 1.53 1dabA1 ARG 519 HD2 -0.00 0.00 -0.06 -0.04 3.22 3.12 1dabA1 ARG 519 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 1dabA1 TYR 520 H 0.22 0.70 0.31 -0.55 8.29 8.97 1dabA1 TYR 520 HA 0.00 0.01 1.08 -0.75 4.56 4.90 1dabA1 TYR 520 HB2 -0.05 0.07 0.14 -0.04 3.06 3.17 1dabA1 TYR 520 HB3 -0.04 -0.04 -0.11 -0.04 2.98 2.75 1dabA1 TYR 520 HD2 -0.03 0.06 -0.28 -0.04 7.15 6.86 1dabA1 TYR 520 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.76 1dabA1 ARG 521 H 0.08 0.03 0.32 -0.55 8.46 8.34 1dabA1 ARG 521 HA 0.06 0.26 0.94 -0.75 4.34 4.85 1dabA1 ARG 521 HB2 0.04 -0.04 0.04 -0.04 1.90 1.90 1dabA1 ARG 521 HB3 0.05 0.12 0.22 -0.04 1.80 2.15 1dabA1 ARG 521 HG2 0.04 0.12 -0.09 -0.04 1.67 1.70 1dabA1 ARG 521 HG3 0.03 -0.12 -0.29 -0.04 1.67 1.25 1dabA1 ARG 521 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.11 1dabA1 ARG 521 HD3 0.03 0.01 0.00 -0.04 3.22 3.21 1dabA1 LEU 522 H 0.08 0.23 0.24 -0.55 8.37 8.37 1dabA1 LEU 522 HA 0.10 0.21 0.70 -0.75 4.35 4.60 1dabA1 LEU 522 HB2 0.10 -0.06 0.04 -0.04 1.64 1.67 1dabA1 LEU 522 HB3 0.17 0.01 0.12 -0.04 1.64 1.90 1dabA1 LEU 522 HG 0.43 0.05 -0.18 -0.04 1.64 1.90 1dabA1 LEU 522 HD13 0.14 0.02 -0.28 -0.04 0.93 0.77 1dabA1 LEU 522 HD23 0.18 0.01 -0.32 -0.04 0.89 0.72 1dabA1 ALA 523 H 0.09 0.53 0.40 -0.55 8.40 8.87 1dabA1 ALA 523 HA 0.03 0.15 0.81 -0.75 4.34 4.58 1dabA1 ALA 523 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1dabA1 ALA 524 H -0.18 0.31 0.19 -0.55 8.40 8.18 1dabA1 ALA 524 HA -0.55 0.25 0.79 -0.75 4.34 4.06 1dabA1 ALA 524 HB3 -1.66 0.01 0.11 -0.04 1.41 -0.17 1dabA1 ASN 525 H -0.27 0.20 -0.05 -0.55 8.53 7.86 1dabA1 ASN 525 HA -0.13 0.23 0.91 -0.75 4.76 5.03 1dabA1 ASN 525 HB2 -0.10 -0.02 0.21 -0.04 2.88 2.93 1dabA1 ASN 525 HB3 -0.08 0.05 0.18 -0.04 2.79 2.90 1dabA1 ASN 525 HD21 -0.09 0.03 -0.16 -0.04 7.03 6.77 1dabA1 ASN 525 HD22 -0.11 -0.00 -0.05 -0.04 7.74 7.53 1dabA1 GLY 526 H -0.22 0.21 -0.28 -0.55 8.43 7.60 1dabA1 GLY 526 HA2 -0.11 0.12 0.33 -0.51 4.01 3.84 1dabA1 GLY 526 HA3 -0.07 0.07 0.15 -0.51 4.01 3.65 1dabA1 ASN 527 H -0.13 0.22 -0.11 -0.55 8.53 7.96 1dabA1 ASN 527 HA -0.04 0.10 0.37 -0.75 4.76 4.43 1dabA1 ASN 527 HB2 -0.05 0.00 0.13 -0.04 2.88 2.92 1dabA1 ASN 527 HB3 -0.06 0.06 0.17 -0.04 2.79 2.91 1dabA1 ASN 527 HD21 -0.10 -0.04 -0.01 -0.04 7.03 6.84 1dabA1 ASN 527 HD22 -0.07 0.04 0.03 -0.04 7.74 7.70 1dabA1 GLY 528 H -0.14 -0.01 -0.35 -0.55 8.43 7.38 1dabA1 GLY 528 HA2 0.05 0.11 0.12 -0.51 4.01 3.77 1dabA1 GLY 528 HA3 0.02 0.31 0.71 -0.51 4.01 4.54 1dabA1 GLN 529 H -0.18 -0.07 -0.03 -0.55 8.47 7.64 1dabA1 GLN 529 HA -0.02 0.44 1.05 -0.75 4.36 5.08 1dabA1 GLN 529 HB2 -0.12 -0.11 0.01 -0.04 2.15 1.89 1dabA1 GLN 529 HB3 -0.08 0.01 -0.04 -0.04 2.02 1.88 1dabA1 GLN 529 HG2 -0.03 0.08 -0.10 -0.04 2.40 2.31 1dabA1 GLN 529 HG3 -0.05 -0.01 -0.20 -0.04 2.39 2.09 1dabA1 GLN 529 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 1dabA1 GLN 529 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.58 1dabA1 TRP 530 H 0.08 0.60 0.31 -0.55 7.97 8.42 1dabA1 TRP 530 HA -0.05 0.26 0.85 -0.75 4.62 4.93 1dabA1 TRP 530 HB2 -0.34 -0.08 0.11 -0.04 3.23 2.88 1dabA1 TRP 530 HB3 -0.14 -0.04 -0.04 -0.04 3.23 2.97 1dabA1 TRP 530 HD1 -0.13 0.08 -0.39 -0.04 7.22 6.74 1dabA1 TRP 530 HE1 0.24 0.10 -0.31 -0.04 10.20 10.19 1dabA1 TRP 530 HE3 0.07 -0.05 -0.16 -0.04 7.59 7.41 1dabA1 TRP 530 HZ2 0.16 0.30 -0.02 -0.04 7.44 7.84 1dabA1 TRP 530 HZ3 0.10 0.06 0.03 -0.04 7.13 7.29 1dabA1 TRP 530 HH2 0.10 0.04 0.08 -0.04 7.19 7.37 1dabA1 SER 531 H 0.01 0.75 0.32 -0.55 8.46 8.99 1dabA1 SER 531 HA -0.01 0.17 1.25 -0.75 4.49 5.15 1dabA1 SER 531 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.79 1dabA1 SER 531 HB3 -0.02 0.08 -0.22 -0.04 3.93 3.73 1dabA1 LEU 532 H -0.01 0.64 0.28 -0.55 8.37 8.73 1dabA1 LEU 532 HA 0.06 0.12 0.64 -0.75 4.35 4.42 1dabA1 LEU 532 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 1dabA1 LEU 532 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 1dabA1 LEU 532 HG 0.19 -0.01 -0.20 -0.04 1.64 1.58 1dabA1 LEU 532 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.61 1dabA1 LEU 532 HD23 -0.36 0.00 -0.13 -0.04 0.89 0.36 1dabA1 VAL 533 H 0.07 0.67 0.34 -0.55 8.24 8.77 1dabA1 VAL 533 HA 0.02 0.08 0.74 -0.75 4.13 4.21 1dabA1 VAL 533 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1dabA1 VAL 533 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 1dabA1 VAL 533 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 1dabA1 GLY 534 H -0.05 -0.13 0.26 -0.55 8.43 7.96 1dabA1 GLY 534 HA2 -0.51 0.32 0.45 -0.51 4.01 3.76 1dabA1 GLY 534 HA3 -1.05 0.16 0.34 -0.51 4.01 2.94 1dabA1 ALA 535 H -0.15 0.64 0.36 -0.55 8.40 8.71 1dabA1 ALA 535 HA 0.04 0.06 0.67 -0.75 4.34 4.35 1dabA1 ALA 535 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1dabA1 LYS 536 H 0.04 0.09 0.13 -0.55 8.42 8.12 1dabA1 LYS 536 HA -0.66 0.09 0.50 -0.75 4.32 3.50 1dabA1 LYS 536 HB2 -0.08 -0.06 0.15 -0.04 1.87 1.84 1dabA1 LYS 536 HB3 -0.10 -0.02 0.13 -0.04 1.79 1.76 1dabA1 LYS 536 HG2 -0.13 -0.05 0.03 -0.04 1.46 1.26 1dabA1 LYS 536 HG3 -0.22 0.19 0.01 -0.04 1.46 1.41 1dabA1 LYS 536 HD2 -0.97 0.10 0.03 -0.04 1.69 0.80 1dabA1 LYS 536 HD3 -0.37 -0.06 -0.02 -0.04 1.68 1.19 1dabA1 LYS 536 HE2 -0.14 -0.03 0.01 -0.04 2.99 2.78 1dabA1 LYS 536 HE3 -0.25 0.07 0.04 -0.04 2.99 2.81 1dabA1 ALA 537 H -0.31 0.68 0.44 -0.55 8.40 8.66 1dabA1 ALA 537 HA -0.08 0.06 0.61 -0.75 4.34 4.18 1dabA1 ALA 537 HB3 -0.08 -0.02 -0.14 -0.04 1.41 1.12 1dabA1 PRO 538 HA -0.05 0.14 0.44 -0.51 4.44 4.46 1dabA1 PRO 538 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.15 1dabA1 PRO 538 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1dabA1 PRO 538 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 1dabA1 PRO 538 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 1dabA1 PRO 538 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 1dabA1 PRO 538 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 1dabA1 PRO 539 HA -0.03 0.13 0.21 -0.51 4.44 4.24 1dabA1 PRO 539 HB2 -0.02 0.00 0.07 -0.04 2.28 2.29 1dabA1 PRO 539 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1dabA1 PRO 539 HG2 -0.02 0.01 0.04 -0.04 2.03 2.01 1dabA1 PRO 539 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1dabA1 PRO 539 HD2 -0.03 0.04 0.14 -0.04 3.68 3.78 1dabA1 PRO 539 HD3 -0.04 0.15 0.13 -0.04 3.65 3.84