============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 -28.251 -30.259 28.542 -99.200 -91.000 PHE 15 1.000 -7.512 -30.700 40.638 -99.200 -91.000 PHE 23 1.000 -7.649 -39.437 35.066 -99.200 -91.000 TYR 32 0.840 -22.351 -38.394 46.580 -99.200 -91.000 TYR 62 0.840 -13.747 -31.475 28.377 -99.200 -91.000 HIS 64 0.900 -12.127 -41.645 34.436 -99.200 -91.000 HIS 85 0.900 -10.365 -18.284 15.472 -99.200 -91.000 TYR 108 0.840 -12.356 -16.439 31.113 -99.200 -91.000 TYR 109 0.840 -7.550 -10.070 31.519 -99.200 -91.000 TYR 118 0.840 -25.100 -13.519 16.409 -99.200 -91.000 HIS 120 0.900 -16.572 -16.742 22.500 -99.200 -91.000 PHE 121 1.000 -21.378 -17.155 23.999 -99.200 -91.000 TYR 135 0.840 -21.182 -20.381 33.524 -99.200 -91.000 PHE 182 1.000 -32.166 -20.703 24.838 -99.200 -91.000 TYR 185 0.840 -31.323 -26.510 32.720 -99.200 -91.000 HIS 209 0.900 -20.418 -30.972 43.399 -99.200 -91.000 PHE 222 1.000 -42.729 -24.411 42.513 -99.200 -91.000 PHE 227 1.000 -47.461 -23.824 46.144 -99.200 -91.000 HIS 234 0.900 -35.757 -21.047 48.545 -99.200 -91.000 PHE 245 1.000 -21.031 -20.617 45.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hijB1 MET 1 HA -0.05 -0.07 0.25 -0.75 4.52 3.90 3hijB1 MET 1 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.10 3hijB1 MET 1 HB3 -0.05 -0.07 0.07 -0.04 2.03 1.94 3hijB1 MET 1 HG2 -0.04 0.02 0.07 -0.04 2.63 2.64 3hijB1 MET 1 HG3 -0.09 0.06 -0.11 -0.04 2.56 2.38 3hijB1 MET 1 HE3 0.01 0.04 0.08 -0.04 2.10 2.18 3hijB1 ILE 2 H -0.10 0.07 0.09 -0.55 8.25 7.76 3hijB1 ILE 2 HA -0.14 0.04 0.50 -0.75 4.18 3.84 3hijB1 ILE 2 HB -0.11 0.04 0.11 -0.04 1.89 1.89 3hijB1 ILE 2 HG12 -0.72 -0.07 -0.36 -0.04 1.49 0.29 3hijB1 ILE 2 HG13 -0.19 -0.04 -0.00 -0.04 1.21 0.94 3hijB1 ILE 2 HG23 -0.30 -0.01 -0.06 -0.04 0.93 0.52 3hijB1 ILE 2 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 3hijB1 ASP 3 H -0.21 0.21 0.13 -0.55 8.40 7.98 3hijB1 ASP 3 HA -0.25 0.14 0.85 -0.75 4.63 4.62 3hijB1 ASP 3 HB2 -0.09 0.16 -0.10 -0.04 2.71 2.64 3hijB1 ASP 3 HB3 -0.07 0.01 0.13 -0.04 2.70 2.72 3hijB1 PHE 4 H -0.18 0.19 0.03 -0.55 8.34 7.83 3hijB1 PHE 4 HA -0.03 0.22 0.69 -0.75 4.62 4.75 3hijB1 PHE 4 HB2 -0.14 0.05 -0.17 -0.04 3.15 2.86 3hijB1 PHE 4 HB3 -0.17 -0.08 -0.08 -0.04 3.06 2.68 3hijB1 PHE 4 HD2 -0.15 0.04 -0.19 -0.04 7.28 6.94 3hijB1 PHE 4 HE2 -0.09 0.00 -0.27 -0.04 7.38 6.98 3hijB1 PHE 4 HZ -0.07 0.04 -0.27 -0.04 7.32 6.97 3hijB1 GLY 5 H 0.10 -0.00 -0.23 -0.55 8.43 7.76 3hijB1 GLY 5 HA2 0.07 0.06 0.22 -0.51 4.01 3.85 3hijB1 GLY 5 HA3 0.08 0.10 0.33 -0.51 4.01 4.00 3hijB1 THR 6 H 0.07 0.13 0.14 -0.55 8.28 8.07 3hijB1 THR 6 HA 0.11 0.31 0.43 -0.75 4.39 4.49 3hijB1 THR 6 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 3hijB1 THR 6 HG23 0.02 0.06 0.03 -0.04 1.22 1.28 3hijB1 ILE 7 H 0.07 0.15 -0.11 -0.55 8.25 7.81 3hijB1 ILE 7 HA 0.06 0.24 1.02 -0.75 4.18 4.75 3hijB1 ILE 7 HB 0.00 0.19 0.21 -0.04 1.89 2.26 3hijB1 ILE 7 HG12 0.03 0.06 -0.21 -0.04 1.49 1.33 3hijB1 ILE 7 HG13 0.03 -0.08 -0.36 -0.04 1.21 0.76 3hijB1 ILE 7 HG23 -0.02 -0.04 -0.18 -0.04 0.93 0.65 3hijB1 ILE 7 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 3hijB1 ALA 8 H -0.01 0.53 0.18 -0.55 8.40 8.56 3hijB1 ALA 8 HA -0.09 0.26 0.72 -0.75 4.34 4.47 3hijB1 ALA 8 HB3 -0.27 -0.02 -0.09 -0.04 1.41 0.98 3hijB1 THR 9 H -0.11 0.73 0.35 -0.55 8.28 8.70 3hijB1 THR 9 HA -0.10 0.06 0.87 -0.75 4.39 4.48 3hijB1 THR 9 HB -0.15 0.04 0.10 -0.04 4.32 4.26 3hijB1 THR 9 HG23 -0.45 -0.01 -0.29 -0.04 1.22 0.42 3hijB1 ALA 10 H -0.04 0.53 0.09 -0.55 8.40 8.44 3hijB1 ALA 10 HA -0.06 0.10 0.65 -0.75 4.34 4.27 3hijB1 ALA 10 HB3 -0.01 -0.05 0.01 -0.04 1.41 1.32 3hijB1 MET 11 H -0.01 0.57 0.17 -0.55 8.47 8.64 3hijB1 MET 11 HA 0.20 -0.03 0.14 -0.75 4.52 4.08 3hijB1 MET 11 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 3hijB1 MET 11 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 3hijB1 MET 11 HG2 0.07 0.33 -0.06 -0.04 2.63 2.93 3hijB1 MET 11 HG3 0.05 -0.05 -0.04 -0.04 2.56 2.48 3hijB1 MET 11 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.00 3hijB1 VAL 12 H 0.33 0.06 0.10 -0.55 8.24 8.18 3hijB1 VAL 12 HA -0.08 0.20 0.40 -0.75 4.13 3.89 3hijB1 VAL 12 HB -0.20 0.07 0.01 -0.04 2.12 1.96 3hijB1 VAL 12 HG13 -0.43 -0.00 0.02 -0.04 0.97 0.52 3hijB1 VAL 12 HG23 -0.12 -0.01 -0.13 -0.04 0.95 0.65 3hijB1 THR 13 H -0.26 0.19 0.08 -0.55 8.28 7.74 3hijB1 THR 13 HA -0.22 0.16 0.86 -0.75 4.39 4.44 3hijB1 THR 13 HB -0.57 0.02 0.10 -0.04 4.32 3.83 3hijB1 THR 13 HG23 -0.26 0.00 -0.10 -0.04 1.22 0.82 3hijB1 PRO 14 HA -0.26 0.38 0.54 -0.51 4.44 4.59 3hijB1 PRO 14 HB2 -0.15 -0.05 0.05 -0.04 2.28 2.09 3hijB1 PRO 14 HB3 -0.11 0.01 0.04 -0.04 2.02 1.92 3hijB1 PRO 14 HG2 -0.08 0.01 -0.34 -0.04 2.03 1.58 3hijB1 PRO 14 HG3 -0.10 0.07 -0.10 -0.04 2.03 1.86 3hijB1 PRO 14 HD2 -0.17 0.01 0.16 -0.04 3.68 3.64 3hijB1 PRO 14 HD3 -0.14 0.42 -0.05 -0.04 3.65 3.83 3hijB1 PHE 15 H -0.11 0.59 0.24 -0.55 8.34 8.51 3hijB1 PHE 15 HA -0.09 0.20 0.70 -0.75 4.62 4.68 3hijB1 PHE 15 HB2 -0.06 0.04 0.00 -0.04 3.15 3.09 3hijB1 PHE 15 HB3 -0.05 -0.12 -0.18 -0.04 3.06 2.66 3hijB1 PHE 15 HD2 -0.08 0.04 -0.22 -0.04 7.28 6.97 3hijB1 PHE 15 HE2 -0.07 -0.15 -0.05 -0.04 7.38 7.08 3hijB1 PHE 15 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 3hijB1 ASP 16 H 0.10 0.69 0.02 -0.55 8.40 8.66 3hijB1 ASP 16 HA 0.03 0.18 0.60 -0.75 4.63 4.68 3hijB1 ASP 16 HB2 0.02 -0.09 0.15 -0.04 2.71 2.75 3hijB1 ASP 16 HB3 0.03 0.04 -0.02 -0.04 2.70 2.70 3hijB1 ILE 17 H 0.01 0.16 0.13 -0.55 8.25 8.00 3hijB1 ILE 17 HA 0.00 0.12 0.28 -0.75 4.18 3.82 3hijB1 ILE 17 HB 0.00 0.01 0.13 -0.04 1.89 1.99 3hijB1 ILE 17 HG12 -0.01 0.01 0.02 -0.04 1.49 1.48 3hijB1 ILE 17 HG13 -0.01 0.03 0.10 -0.04 1.21 1.30 3hijB1 ILE 17 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 3hijB1 ILE 17 HD13 -0.00 0.01 0.03 -0.04 0.88 0.87 3hijB1 ASN 18 H -0.01 -0.03 -0.35 -0.55 8.53 7.60 3hijB1 ASN 18 HA -0.03 0.25 0.82 -0.75 4.76 5.05 3hijB1 ASN 18 HB2 -0.02 -0.08 -0.00 -0.04 2.88 2.73 3hijB1 ASN 18 HB3 -0.03 0.06 0.14 -0.04 2.79 2.92 3hijB1 ASN 18 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 3hijB1 ASN 18 HD22 -0.02 0.11 -0.07 -0.04 7.74 7.72 3hijB1 GLY 19 H -0.03 0.63 -0.36 -0.55 8.43 8.12 3hijB1 GLY 19 HA2 -0.21 0.07 0.18 -0.51 4.01 3.54 3hijB1 GLY 19 HA3 -0.22 0.13 0.54 -0.51 4.01 3.95 3hijB1 ASN 20 H -0.05 -0.09 -0.42 -0.55 8.53 7.43 3hijB1 ASN 20 HA -0.08 0.16 0.60 -0.75 4.76 4.68 3hijB1 ASN 20 HB2 0.01 -0.11 -0.03 -0.04 2.88 2.71 3hijB1 ASN 20 HB3 0.03 0.07 0.04 -0.04 2.79 2.89 3hijB1 ASN 20 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.92 3hijB1 ASN 20 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.65 3hijB1 ILE 21 H 0.03 0.08 0.14 -0.55 8.25 7.95 3hijB1 ILE 21 HA 0.12 0.34 0.47 -0.75 4.18 4.36 3hijB1 ILE 21 HB -0.27 -0.10 0.10 -0.04 1.89 1.59 3hijB1 ILE 21 HG12 -0.04 0.11 0.01 -0.04 1.49 1.52 3hijB1 ILE 21 HG13 0.11 -0.02 0.07 -0.04 1.21 1.34 3hijB1 ILE 21 HG23 -1.02 -0.01 -0.26 -0.04 0.93 -0.39 3hijB1 ILE 21 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.80 3hijB1 ASP 22 H -0.15 0.80 0.02 -0.55 8.40 8.53 3hijB1 ASP 22 HA -0.03 0.10 0.77 -0.75 4.63 4.72 3hijB1 ASP 22 HB2 -0.01 0.04 -0.43 -0.04 2.71 2.26 3hijB1 ASP 22 HB3 -0.08 0.03 -0.09 -0.04 2.70 2.52 3hijB1 PHE 23 H 0.11 0.23 0.01 -0.55 8.34 8.14 3hijB1 PHE 23 HA -0.26 0.13 0.39 -0.75 4.62 4.12 3hijB1 PHE 23 HB2 -0.14 -0.02 0.10 -0.04 3.15 3.05 3hijB1 PHE 23 HB3 -0.43 0.07 -0.00 -0.04 3.06 2.65 3hijB1 PHE 23 HD2 -0.64 0.02 -0.02 -0.04 7.28 6.61 3hijB1 PHE 23 HE2 -0.06 0.05 -0.09 -0.04 7.38 7.25 3hijB1 PHE 23 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 3hijB1 ALA 24 H 0.09 0.08 -0.04 -0.55 8.40 7.98 3hijB1 ALA 24 HA 0.10 0.13 0.48 -0.75 4.34 4.29 3hijB1 ALA 24 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 3hijB1 LYS 25 H -0.00 0.03 -0.33 -0.55 8.42 7.56 3hijB1 LYS 25 HA 0.00 0.09 0.42 -0.75 4.32 4.08 3hijB1 LYS 25 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 3hijB1 LYS 25 HB3 -0.05 0.07 0.00 -0.04 1.79 1.77 3hijB1 LYS 25 HG2 -0.01 -0.14 -0.03 -0.04 1.46 1.23 3hijB1 LYS 25 HG3 -0.03 0.15 0.05 -0.04 1.46 1.59 3hijB1 LYS 25 HD2 -0.04 0.06 -0.00 -0.04 1.69 1.67 3hijB1 LYS 25 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.51 3hijB1 LYS 25 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 3hijB1 LYS 25 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3hijB1 THR 26 H -0.04 0.39 -0.21 -0.55 8.28 7.87 3hijB1 THR 26 HA -0.01 0.06 0.49 -0.75 4.39 4.18 3hijB1 THR 26 HB 0.05 0.07 0.15 -0.04 4.32 4.55 3hijB1 THR 26 HG23 0.12 0.00 -0.07 -0.04 1.22 1.23 3hijB1 THR 27 H 0.20 0.50 -0.10 -0.55 8.28 8.34 3hijB1 THR 27 HA 0.09 0.03 0.47 -0.75 4.39 4.22 3hijB1 THR 27 HB 0.14 0.11 0.21 -0.04 4.32 4.73 3hijB1 THR 27 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.17 3hijB1 LYS 28 H 0.06 0.48 -0.12 -0.55 8.42 8.28 3hijB1 LYS 28 HA 0.05 0.02 0.28 -0.75 4.32 3.92 3hijB1 LYS 28 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 3hijB1 LYS 28 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 3hijB1 LYS 28 HG2 0.00 0.03 -0.12 -0.04 1.46 1.32 3hijB1 LYS 28 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 3hijB1 LYS 28 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 3hijB1 LYS 28 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 3hijB1 LYS 28 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.97 3hijB1 LYS 28 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3hijB1 LEU 29 H 0.03 0.63 -0.20 -0.55 8.37 8.29 3hijB1 LEU 29 HA 0.09 0.01 0.42 -0.75 4.35 4.12 3hijB1 LEU 29 HB2 0.00 -0.02 0.06 -0.04 1.64 1.65 3hijB1 LEU 29 HB3 0.03 0.09 0.19 -0.04 1.64 1.91 3hijB1 LEU 29 HG 0.09 -0.02 -0.27 -0.04 1.64 1.41 3hijB1 LEU 29 HD13 0.18 -0.02 0.01 -0.04 0.93 1.06 3hijB1 LEU 29 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 3hijB1 VAL 30 H 0.06 0.75 -0.02 -0.55 8.24 8.48 3hijB1 VAL 30 HA 0.03 -0.05 0.36 -0.75 4.13 3.72 3hijB1 VAL 30 HB 0.03 0.09 0.15 -0.04 2.12 2.34 3hijB1 VAL 30 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.71 3hijB1 VAL 30 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 3hijB1 ASN 31 H 0.06 0.59 -0.16 -0.55 8.53 8.48 3hijB1 ASN 31 HA 0.02 0.03 0.34 -0.75 4.76 4.40 3hijB1 ASN 31 HB2 0.06 0.09 0.11 -0.04 2.88 3.10 3hijB1 ASN 31 HB3 0.04 -0.05 0.01 -0.04 2.79 2.74 3hijB1 ASN 31 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3hijB1 ASN 31 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.60 3hijB1 TYR 32 H 0.17 0.54 -0.22 -0.55 8.29 8.23 3hijB1 TYR 32 HA -0.00 -0.01 0.37 -0.75 4.56 4.16 3hijB1 TYR 32 HB2 0.00 -0.02 0.09 -0.04 3.06 3.09 3hijB1 TYR 32 HB3 0.00 0.12 0.23 -0.04 2.98 3.30 3hijB1 TYR 32 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 3hijB1 TYR 32 HE2 0.02 0.06 0.02 -0.04 6.85 6.90 3hijB1 LEU 33 H 0.09 0.67 -0.06 -0.55 8.37 8.53 3hijB1 LEU 33 HA -0.23 0.01 0.30 -0.75 4.35 3.68 3hijB1 LEU 33 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 3hijB1 LEU 33 HB3 -0.09 -0.11 -0.05 -0.04 1.64 1.34 3hijB1 LEU 33 HG 0.12 0.22 0.03 -0.04 1.64 1.96 3hijB1 LEU 33 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.67 3hijB1 LEU 33 HD23 -0.09 -0.03 -0.08 -0.04 0.89 0.65 3hijB1 ILE 34 H -0.04 0.58 -0.20 -0.55 8.25 8.04 3hijB1 ILE 34 HA -0.05 0.12 0.32 -0.75 4.18 3.81 3hijB1 ILE 34 HB -0.02 0.09 0.11 -0.04 1.89 2.03 3hijB1 ILE 34 HG12 -0.03 0.00 -0.09 -0.04 1.49 1.33 3hijB1 ILE 34 HG13 -0.03 0.01 -0.00 -0.04 1.21 1.15 3hijB1 ILE 34 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3hijB1 ILE 34 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 3hijB1 ASP 35 H -0.10 0.46 -0.36 -0.55 8.40 7.85 3hijB1 ASP 35 HA -0.06 0.07 0.58 -0.75 4.63 4.47 3hijB1 ASP 35 HB2 -0.10 0.11 0.06 -0.04 2.71 2.73 3hijB1 ASP 35 HB3 -0.06 -0.11 0.15 -0.04 2.70 2.64 3hijB1 ASN 36 H -0.19 0.55 -0.48 -0.55 8.53 7.86 3hijB1 ASN 36 HA -0.14 0.13 0.89 -0.75 4.76 4.88 3hijB1 ASN 36 HB2 -0.58 0.18 0.07 -0.04 2.88 2.51 3hijB1 ASN 36 HB3 -0.28 -0.23 0.19 -0.04 2.79 2.42 3hijB1 ASN 36 HD21 -0.25 -0.08 -0.09 -0.04 7.03 6.57 3hijB1 ASN 36 HD22 -0.54 0.42 -0.11 -0.04 7.74 7.46 3hijB1 GLY 37 H -0.09 0.32 -0.18 -0.55 8.43 7.93 3hijB1 GLY 37 HA2 -0.04 0.03 0.16 -0.51 4.01 3.65 3hijB1 GLY 37 HA3 -0.05 0.01 0.15 -0.51 4.01 3.62 3hijB1 THR 38 H -0.09 0.41 -0.13 -0.55 8.28 7.92 3hijB1 THR 38 HA -0.05 0.06 0.51 -0.75 4.39 4.15 3hijB1 THR 38 HB -0.08 0.06 -0.23 -0.04 4.32 4.03 3hijB1 THR 38 HG23 -0.07 -0.03 -0.16 -0.04 1.22 0.93 3hijB1 THR 39 H -0.01 0.64 0.38 -0.55 8.28 8.73 3hijB1 THR 39 HA -0.00 0.21 0.86 -0.75 4.39 4.70 3hijB1 THR 39 HB 0.03 0.01 0.08 -0.04 4.32 4.40 3hijB1 THR 39 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 3hijB1 ALA 40 H -0.03 0.22 0.11 -0.55 8.40 8.14 3hijB1 ALA 40 HA -0.00 0.21 0.51 -0.75 4.34 4.30 3hijB1 ALA 40 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 3hijB1 ILE 41 H -0.07 0.73 0.23 -0.55 8.25 8.59 3hijB1 ILE 41 HA -0.09 0.16 1.04 -0.75 4.18 4.53 3hijB1 ILE 41 HB -0.04 0.02 0.10 -0.04 1.89 1.93 3hijB1 ILE 41 HG12 -0.06 -0.00 -0.11 -0.04 1.49 1.28 3hijB1 ILE 41 HG13 -0.04 -0.02 -0.37 -0.04 1.21 0.74 3hijB1 ILE 41 HG23 -0.03 -0.03 -0.24 -0.04 0.93 0.59 3hijB1 ILE 41 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 3hijB1 VAL 42 H -0.12 0.80 0.27 -0.55 8.24 8.65 3hijB1 VAL 42 HA -0.15 0.26 0.88 -0.75 4.13 4.36 3hijB1 VAL 42 HB -0.13 -0.13 0.08 -0.04 2.12 1.90 3hijB1 VAL 42 HG13 -0.13 -0.03 -0.26 -0.04 0.97 0.52 3hijB1 VAL 42 HG23 -0.28 0.00 -0.23 -0.04 0.95 0.40 3hijB1 VAL 43 H -0.07 0.90 0.30 -0.55 8.24 8.82 3hijB1 VAL 43 HA 0.03 0.18 0.87 -0.75 4.13 4.46 3hijB1 VAL 43 HB 0.05 0.04 -0.10 -0.04 2.12 2.07 3hijB1 VAL 43 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 3hijB1 VAL 43 HG23 0.23 0.01 -0.25 -0.04 0.95 0.90 3hijB1 GLY 44 H 0.06 0.26 0.10 -0.55 8.43 8.31 3hijB1 GLY 44 HA2 0.08 0.12 0.28 -0.51 4.01 3.98 3hijB1 GLY 44 HA3 0.23 0.08 0.42 -0.51 4.01 4.23 3hijB1 GLY 45 H 0.03 0.10 -0.33 -0.55 8.43 7.69 3hijB1 GLY 45 HA2 0.08 0.29 0.72 -0.51 4.01 4.59 3hijB1 GLY 45 HA3 0.01 -0.02 0.21 -0.51 4.01 3.69 3hijB1 THR 46 H 0.13 0.17 0.05 -0.55 8.28 8.08 3hijB1 THR 46 HA 0.08 0.10 0.27 -0.75 4.39 4.09 3hijB1 THR 46 HB 0.15 -0.02 -0.01 -0.04 4.32 4.39 3hijB1 THR 46 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 3hijB1 THR 47 H 0.05 0.04 -0.22 -0.55 8.28 7.61 3hijB1 THR 47 HA 0.01 0.10 0.36 -0.75 4.39 4.10 3hijB1 THR 47 HB 0.05 0.14 -0.19 -0.04 4.32 4.28 3hijB1 THR 47 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 3hijB1 GLY 48 H 0.02 -0.01 -0.70 -0.55 8.43 7.19 3hijB1 GLY 48 HA2 -0.06 0.02 0.52 -0.51 4.01 3.98 3hijB1 GLY 48 HA3 0.00 -0.13 0.25 -0.51 4.01 3.62 3hijB1 GLU 49 H 0.01 0.37 -0.68 -0.55 8.60 7.76 3hijB1 GLU 49 HA 0.03 0.08 0.29 -0.75 4.29 3.94 3hijB1 GLU 49 HB2 0.14 0.16 -0.10 -0.04 2.09 2.25 3hijB1 GLU 49 HB3 0.13 -0.12 0.19 -0.04 1.99 2.15 3hijB1 GLU 49 HG2 0.05 0.02 0.07 -0.04 2.34 2.43 3hijB1 GLU 49 HG3 0.01 0.08 -0.08 -0.04 2.34 2.31 3hijB1 SER 50 H 0.05 0.31 -0.33 -0.55 8.46 7.95 3hijB1 SER 50 HA 0.06 0.04 0.30 -0.75 4.49 4.13 3hijB1 SER 50 HB2 0.10 0.02 -0.03 -0.04 3.95 4.00 3hijB1 SER 50 HB3 0.10 0.22 -0.14 -0.04 3.93 4.06 3hijB1 PRO 51 HA -0.01 0.04 0.42 -0.51 4.44 4.39 3hijB1 PRO 51 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 3hijB1 PRO 51 HB3 -0.08 -0.01 0.05 -0.04 2.02 1.93 3hijB1 PRO 51 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 3hijB1 PRO 51 HG3 -0.13 -0.00 -0.01 -0.04 2.03 1.85 3hijB1 PRO 51 HD2 0.01 0.06 -0.19 -0.04 3.68 3.53 3hijB1 PRO 51 HD3 0.01 0.02 -0.04 -0.04 3.65 3.60 3hijB1 THR 52 H 0.02 0.33 -0.25 -0.55 8.28 7.84 3hijB1 THR 52 HA -0.02 0.15 0.77 -0.75 4.39 4.54 3hijB1 THR 52 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 3hijB1 THR 52 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.98 3hijB1 LEU 53 H 0.04 0.30 -0.21 -0.55 8.37 7.95 3hijB1 LEU 53 HA 0.01 0.04 0.84 -0.75 4.35 4.49 3hijB1 LEU 53 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 3hijB1 LEU 53 HB3 0.01 -0.10 -0.07 -0.04 1.64 1.44 3hijB1 LEU 53 HG 0.12 0.22 -0.08 -0.04 1.64 1.86 3hijB1 LEU 53 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 3hijB1 LEU 53 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 3hijB1 THR 54 H -0.01 0.05 0.14 -0.55 8.28 7.92 3hijB1 THR 54 HA -0.00 0.23 0.56 -0.75 4.39 4.43 3hijB1 THR 54 HB -0.00 -0.08 0.17 -0.04 4.32 4.36 3hijB1 THR 54 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 3hijB1 SER 55 H 0.01 0.17 0.17 -0.55 8.46 8.26 3hijB1 SER 55 HA 0.00 0.18 0.35 -0.75 4.49 4.27 3hijB1 SER 55 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 3hijB1 SER 55 HB3 0.01 -0.05 0.15 -0.04 3.93 4.00 3hijB1 GLU 56 H -0.00 0.07 -0.09 -0.55 8.60 8.03 3hijB1 GLU 56 HA -0.01 0.13 0.44 -0.75 4.29 4.10 3hijB1 GLU 56 HB2 0.00 -0.05 0.06 -0.04 2.09 2.07 3hijB1 GLU 56 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 3hijB1 GLU 56 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 3hijB1 GLU 56 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 3hijB1 GLU 57 H -0.01 0.04 -0.25 -0.55 8.60 7.83 3hijB1 GLU 57 HA 0.03 0.05 0.49 -0.75 4.29 4.10 3hijB1 GLU 57 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3hijB1 GLU 57 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 3hijB1 GLU 57 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 3hijB1 GLU 57 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 3hijB1 LYS 58 H -0.10 0.45 -0.34 -0.55 8.42 7.87 3hijB1 LYS 58 HA -0.28 0.03 0.28 -0.75 4.32 3.60 3hijB1 LYS 58 HB2 -0.20 0.07 0.11 -0.04 1.87 1.81 3hijB1 LYS 58 HB3 -0.54 -0.01 -0.08 -0.04 1.79 1.13 3hijB1 LYS 58 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3hijB1 LYS 58 HG3 -0.04 0.11 -0.13 -0.04 1.46 1.36 3hijB1 LYS 58 HD2 0.03 -0.11 -0.10 -0.04 1.69 1.47 3hijB1 LYS 58 HD3 0.10 0.04 -0.05 -0.04 1.68 1.73 3hijB1 LYS 58 HE2 0.08 -0.06 0.01 -0.04 2.99 2.98 3hijB1 LYS 58 HE3 0.04 0.17 -0.01 -0.04 2.99 3.15 3hijB1 VAL 59 H -0.21 0.50 -0.07 -0.55 8.24 7.91 3hijB1 VAL 59 HA -0.24 0.06 0.46 -0.75 4.13 3.65 3hijB1 VAL 59 HB -0.03 0.04 0.12 -0.04 2.12 2.21 3hijB1 VAL 59 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 3hijB1 VAL 59 HG23 0.03 0.06 0.03 -0.04 0.95 1.03 3hijB1 ALA 60 H -0.03 0.57 -0.11 -0.55 8.40 8.28 3hijB1 ALA 60 HA 0.07 0.03 0.50 -0.75 4.34 4.20 3hijB1 ALA 60 HB3 0.13 -0.00 0.09 -0.04 1.41 1.58 3hijB1 LEU 61 H -0.05 0.59 -0.27 -0.55 8.37 8.09 3hijB1 LEU 61 HA 0.16 -0.02 0.42 -0.75 4.35 4.14 3hijB1 LEU 61 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.65 3hijB1 LEU 61 HB3 -0.10 0.15 0.16 -0.04 1.64 1.81 3hijB1 LEU 61 HG 0.09 -0.03 -0.20 -0.04 1.64 1.46 3hijB1 LEU 61 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 3hijB1 LEU 61 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.81 3hijB1 TYR 62 H -0.16 0.70 -0.04 -0.55 8.29 8.24 3hijB1 TYR 62 HA 0.05 -0.04 0.41 -0.75 4.56 4.22 3hijB1 TYR 62 HB2 0.05 0.10 0.10 -0.04 3.06 3.27 3hijB1 TYR 62 HB3 0.03 -0.02 -0.04 -0.04 2.98 2.91 3hijB1 TYR 62 HD2 0.03 -0.06 -0.08 -0.04 7.15 7.00 3hijB1 TYR 62 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 3hijB1 ARG 63 H 0.17 0.70 -0.12 -0.55 8.46 8.65 3hijB1 ARG 63 HA 0.11 0.12 0.45 -0.75 4.34 4.26 3hijB1 ARG 63 HB2 0.10 0.14 0.16 -0.04 1.90 2.27 3hijB1 ARG 63 HB3 0.12 0.02 0.15 -0.04 1.80 2.04 3hijB1 ARG 63 HG2 0.06 -0.04 -0.02 -0.04 1.67 1.63 3hijB1 ARG 63 HG3 0.06 0.06 0.08 -0.04 1.67 1.83 3hijB1 ARG 63 HD2 0.05 -0.04 0.00 -0.04 3.22 3.18 3hijB1 ARG 63 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 3hijB1 HIS 64 H 0.27 0.58 -0.16 -0.55 8.41 8.55 3hijB1 HIS 64 HA 0.09 -0.00 0.34 -0.75 4.63 4.30 3hijB1 HIS 64 HB2 0.30 0.01 0.11 -0.04 3.26 3.64 3hijB1 HIS 64 HB3 0.24 0.06 0.14 -0.04 3.20 3.60 3hijB1 HIS 64 HD2 0.12 0.02 -0.17 -0.04 6.97 6.89 3hijB1 HIS 64 HE1 0.11 -0.02 -0.05 -0.04 7.75 7.75 3hijB1 VAL 65 H 0.18 0.70 -0.09 -0.55 8.24 8.48 3hijB1 VAL 65 HA 0.01 -0.02 0.37 -0.75 4.13 3.73 3hijB1 VAL 65 HB 0.11 0.10 0.13 -0.04 2.12 2.41 3hijB1 VAL 65 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 3hijB1 VAL 65 HG23 0.11 -0.00 0.01 -0.04 0.95 1.02 3hijB1 VAL 66 H 0.06 0.68 -0.12 -0.55 8.24 8.31 3hijB1 VAL 66 HA 0.01 -0.06 0.40 -0.75 4.13 3.73 3hijB1 VAL 66 HB 0.04 0.15 0.16 -0.04 2.12 2.44 3hijB1 VAL 66 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 3hijB1 VAL 66 HG23 0.04 0.02 -0.13 -0.04 0.95 0.83 3hijB1 SER 67 H -0.02 0.48 -0.15 -0.55 8.46 8.22 3hijB1 SER 67 HA -0.02 0.04 0.32 -0.75 4.49 4.08 3hijB1 SER 67 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 3hijB1 SER 67 HB3 -0.01 0.00 0.10 -0.04 3.93 3.98 3hijB1 VAL 68 H -0.16 0.55 -0.09 -0.55 8.24 7.98 3hijB1 VAL 68 HA -0.08 0.00 0.38 -0.75 4.13 3.68 3hijB1 VAL 68 HB -0.11 0.04 0.13 -0.04 2.12 2.14 3hijB1 VAL 68 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 3hijB1 VAL 68 HG23 -0.38 0.01 0.03 -0.04 0.95 0.56 3hijB1 VAL 69 H -0.04 0.68 -0.04 -0.55 8.24 8.29 3hijB1 VAL 69 HA -0.01 0.01 0.33 -0.75 4.13 3.70 3hijB1 VAL 69 HB -0.01 0.10 0.12 -0.04 2.12 2.29 3hijB1 VAL 69 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 3hijB1 VAL 69 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 3hijB1 ASP 70 H -0.02 0.55 -0.23 -0.55 8.40 8.16 3hijB1 ASP 70 HA -0.01 0.04 0.34 -0.75 4.63 4.25 3hijB1 ASP 70 HB2 -0.01 0.17 -0.19 -0.04 2.71 2.64 3hijB1 ASP 70 HB3 -0.01 0.07 0.01 -0.04 2.70 2.74 3hijB1 LYS 71 H -0.00 0.10 -0.15 -0.55 8.42 7.81 3hijB1 LYS 71 HA 0.00 0.00 0.24 -0.75 4.32 3.80 3hijB1 LYS 71 HB2 -0.00 0.19 -0.00 -0.04 1.87 2.01 3hijB1 LYS 71 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 3hijB1 LYS 71 HG2 -0.00 -0.07 -0.32 -0.04 1.46 1.03 3hijB1 LYS 71 HG3 -0.00 -0.03 -0.09 -0.04 1.46 1.29 3hijB1 LYS 71 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 3hijB1 LYS 71 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 3hijB1 LYS 71 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 3hijB1 LYS 71 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 3hijB1 ARG 72 H -0.01 0.42 -0.49 -0.55 8.46 7.84 3hijB1 ARG 72 HA -0.00 0.07 0.61 -0.75 4.34 4.27 3hijB1 ARG 72 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 3hijB1 ARG 72 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 3hijB1 ARG 72 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 3hijB1 ARG 72 HG3 -0.01 0.19 0.03 -0.04 1.67 1.84 3hijB1 ARG 72 HD2 -0.01 -0.08 0.01 -0.04 3.22 3.10 3hijB1 ARG 72 HD3 -0.01 -0.09 0.02 -0.04 3.22 3.10 3hijB1 VAL 73 H -0.00 0.11 -0.09 -0.55 8.24 7.71 3hijB1 VAL 73 HA 0.01 0.21 0.37 -0.75 4.13 3.96 3hijB1 VAL 73 HB 0.01 0.16 -0.34 -0.04 2.12 1.90 3hijB1 VAL 73 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 3hijB1 VAL 73 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.60 3hijB1 PRO 74 HA 0.05 0.07 0.58 -0.51 4.44 4.62 3hijB1 PRO 74 HB2 0.30 -0.08 -0.03 -0.04 2.28 2.43 3hijB1 PRO 74 HB3 0.21 0.03 -0.02 -0.04 2.02 2.19 3hijB1 PRO 74 HG2 0.10 0.24 0.05 -0.04 2.03 2.37 3hijB1 PRO 74 HG3 0.04 0.02 0.01 -0.04 2.03 2.07 3hijB1 PRO 74 HD2 0.10 0.22 0.37 -0.04 3.68 4.33 3hijB1 PRO 74 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 3hijB1 VAL 75 H 0.01 0.18 0.22 -0.55 8.24 8.11 3hijB1 VAL 75 HA -0.05 0.24 0.90 -0.75 4.13 4.47 3hijB1 VAL 75 HB -0.02 -0.06 0.24 -0.04 2.12 2.25 3hijB1 VAL 75 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 3hijB1 VAL 75 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.86 3hijB1 ILE 76 H -0.13 0.82 0.25 -0.55 8.25 8.63 3hijB1 ILE 76 HA -0.15 0.29 0.75 -0.75 4.18 4.33 3hijB1 ILE 76 HB -0.27 -0.10 0.04 -0.04 1.89 1.52 3hijB1 ILE 76 HG12 -0.54 0.07 -0.36 -0.04 1.49 0.62 3hijB1 ILE 76 HG13 -0.30 -0.01 -0.44 -0.04 1.21 0.42 3hijB1 ILE 76 HG23 -0.27 -0.01 -0.47 -0.04 0.93 0.13 3hijB1 ILE 76 HD13 -1.01 -0.01 -0.31 -0.04 0.88 -0.48 3hijB1 ALA 77 H -0.21 0.64 0.32 -0.55 8.40 8.61 3hijB1 ALA 77 HA -0.30 0.19 0.89 -0.75 4.34 4.37 3hijB1 ALA 77 HB3 -0.95 0.02 0.05 -0.04 1.41 0.49 3hijB1 GLY 78 H -0.02 0.73 0.15 -0.55 8.43 8.74 3hijB1 GLY 78 HA2 0.01 0.02 0.49 -0.51 4.01 4.02 3hijB1 GLY 78 HA3 0.07 0.05 0.27 -0.51 4.01 3.89 3hijB1 THR 79 H 0.01 0.29 0.27 -0.55 8.28 8.29 3hijB1 THR 79 HA 0.18 0.12 0.22 -0.75 4.39 4.15 3hijB1 THR 79 HB 0.08 -0.07 -0.11 -0.04 4.32 4.17 3hijB1 THR 79 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.99 3hijB1 GLY 80 H 0.13 0.26 0.01 -0.55 8.43 8.28 3hijB1 GLY 80 HA2 0.11 0.04 0.49 -0.51 4.01 4.14 3hijB1 GLY 80 HA3 0.18 -0.08 0.36 -0.51 4.01 3.96 3hijB1 SER 81 H 0.12 0.09 0.16 -0.55 8.46 8.29 3hijB1 SER 81 HA 0.25 0.20 0.54 -0.75 4.49 4.72 3hijB1 SER 81 HB2 0.19 -0.08 0.16 -0.04 3.95 4.18 3hijB1 SER 81 HB3 0.16 0.19 -0.06 -0.04 3.93 4.18 3hijB1 ASN 82 H -0.27 0.20 0.10 -0.55 8.53 8.01 3hijB1 ASN 82 HA -0.40 0.22 0.84 -0.75 4.76 4.66 3hijB1 ASN 82 HB2 -0.34 0.01 0.24 -0.04 2.88 2.75 3hijB1 ASN 82 HB3 -1.03 -0.10 0.19 -0.04 2.79 1.81 3hijB1 ASN 82 HD21 0.14 -0.01 0.01 -0.04 7.03 7.13 3hijB1 ASN 82 HD22 -0.00 0.22 0.14 -0.04 7.74 8.06 3hijB1 ASN 83 H -0.00 0.13 -0.41 -0.55 8.53 7.70 3hijB1 ASN 83 HA 0.01 0.19 0.89 -0.75 4.76 5.10 3hijB1 ASN 83 HB2 0.03 0.12 -0.05 -0.04 2.88 2.93 3hijB1 ASN 83 HB3 0.04 0.00 0.12 -0.04 2.79 2.91 3hijB1 ASN 83 HD21 0.05 0.04 0.01 -0.04 7.03 7.09 3hijB1 ASN 83 HD22 0.05 0.09 0.01 -0.04 7.74 7.85 3hijB1 THR 84 H 0.06 0.23 0.09 -0.55 8.28 8.12 3hijB1 THR 84 HA 0.00 0.14 0.22 -0.75 4.39 4.00 3hijB1 THR 84 HB -0.06 -0.06 0.11 -0.04 4.32 4.27 3hijB1 THR 84 HG23 -0.28 0.05 -0.08 -0.04 1.22 0.88 3hijB1 HIS 85 H 0.10 0.09 -0.01 -0.55 8.41 8.04 3hijB1 HIS 85 HA -0.00 0.16 0.56 -0.75 4.63 4.59 3hijB1 HIS 85 HB2 0.01 -0.04 0.09 -0.04 3.26 3.29 3hijB1 HIS 85 HB3 0.01 0.06 0.01 -0.04 3.20 3.24 3hijB1 HIS 85 HD2 0.00 0.04 0.02 -0.04 6.97 6.98 3hijB1 HIS 85 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3hijB1 ALA 86 H 0.09 0.03 -0.25 -0.55 8.40 7.73 3hijB1 ALA 86 HA 0.06 0.07 0.52 -0.75 4.34 4.24 3hijB1 ALA 86 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 3hijB1 SER 87 H 0.03 0.44 -0.21 -0.55 8.46 8.17 3hijB1 SER 87 HA 0.05 0.19 0.46 -0.75 4.49 4.43 3hijB1 SER 87 HB2 -0.08 0.12 0.13 -0.04 3.95 4.08 3hijB1 SER 87 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 3hijB1 ILE 88 H -0.05 0.52 -0.05 -0.55 8.25 8.12 3hijB1 ILE 88 HA -0.03 0.10 0.59 -0.75 4.18 4.09 3hijB1 ILE 88 HB -0.05 0.01 0.20 -0.04 1.89 2.01 3hijB1 ILE 88 HG12 -0.10 0.11 -0.03 -0.04 1.49 1.43 3hijB1 ILE 88 HG13 -0.17 0.04 -0.02 -0.04 1.21 1.03 3hijB1 ILE 88 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3hijB1 ILE 88 HD13 -0.25 -0.05 -0.13 -0.04 0.88 0.41 3hijB1 ASP 89 H 0.04 0.47 -0.08 -0.55 8.40 8.28 3hijB1 ASP 89 HA 0.04 0.05 0.38 -0.75 4.63 4.35 3hijB1 ASP 89 HB2 0.05 0.09 0.18 -0.04 2.71 2.99 3hijB1 ASP 89 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 3hijB1 LEU 90 H 0.05 0.50 -0.22 -0.55 8.37 8.16 3hijB1 LEU 90 HA 0.09 -0.03 0.34 -0.75 4.35 4.00 3hijB1 LEU 90 HB2 0.09 -0.04 0.09 -0.04 1.64 1.74 3hijB1 LEU 90 HB3 0.10 0.18 0.14 -0.04 1.64 2.01 3hijB1 LEU 90 HG 0.26 -0.03 -0.13 -0.04 1.64 1.70 3hijB1 LEU 90 HD13 0.14 -0.04 0.02 -0.04 0.93 1.01 3hijB1 LEU 90 HD23 0.16 0.05 -0.02 -0.04 0.89 1.04 3hijB1 THR 91 H 0.04 0.55 -0.17 -0.55 8.28 8.16 3hijB1 THR 91 HA 0.02 -0.03 0.49 -0.75 4.39 4.12 3hijB1 THR 91 HB 0.01 0.12 0.18 -0.04 4.32 4.58 3hijB1 THR 91 HG23 -0.00 0.02 -0.21 -0.04 1.22 0.99 3hijB1 LYS 92 H 0.03 0.59 -0.15 -0.55 8.42 8.33 3hijB1 LYS 92 HA 0.02 0.11 0.49 -0.75 4.32 4.18 3hijB1 LYS 92 HB2 0.03 0.02 0.08 -0.04 1.87 1.97 3hijB1 LYS 92 HB3 0.03 -0.05 0.04 -0.04 1.79 1.76 3hijB1 LYS 92 HG2 0.02 0.33 0.17 -0.04 1.46 1.94 3hijB1 LYS 92 HG3 0.03 -0.14 0.01 -0.04 1.46 1.32 3hijB1 LYS 92 HD2 0.02 -0.02 0.10 -0.04 1.69 1.74 3hijB1 LYS 92 HD3 0.01 0.15 0.10 -0.04 1.68 1.90 3hijB1 LYS 92 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 3hijB1 LYS 92 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.89 3hijB1 LYS 93 H 0.06 0.46 -0.15 -0.55 8.42 8.24 3hijB1 LYS 93 HA 0.06 0.01 0.48 -0.75 4.32 4.12 3hijB1 LYS 93 HB2 0.10 0.08 0.17 -0.04 1.87 2.18 3hijB1 LYS 93 HB3 0.09 -0.07 0.02 -0.04 1.79 1.78 3hijB1 LYS 93 HG2 0.05 -0.05 0.04 -0.04 1.46 1.45 3hijB1 LYS 93 HG3 0.05 0.07 0.08 -0.04 1.46 1.62 3hijB1 LYS 93 HD2 0.06 0.04 -0.11 -0.04 1.69 1.63 3hijB1 LYS 93 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 3hijB1 LYS 93 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3hijB1 LYS 93 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 3hijB1 ALA 94 H 0.11 0.73 -0.09 -0.55 8.40 8.59 3hijB1 ALA 94 HA 0.18 -0.02 0.41 -0.75 4.34 4.15 3hijB1 ALA 94 HB3 -0.11 -0.00 0.05 -0.04 1.41 1.30 3hijB1 THR 95 H 0.02 0.58 -0.26 -0.55 8.28 8.08 3hijB1 THR 95 HA 0.00 0.04 0.42 -0.75 4.39 4.10 3hijB1 THR 95 HB 0.02 0.12 0.22 -0.04 4.32 4.64 3hijB1 THR 95 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 3hijB1 GLU 96 H 0.04 0.49 -0.11 -0.55 8.60 8.47 3hijB1 GLU 96 HA 0.02 0.03 0.42 -0.75 4.29 4.01 3hijB1 GLU 96 HB2 0.04 0.08 0.18 -0.04 2.09 2.34 3hijB1 GLU 96 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 3hijB1 GLU 96 HG2 0.03 0.22 0.10 -0.04 2.34 2.65 3hijB1 GLU 96 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 3hijB1 VAL 97 H 0.06 0.36 -0.32 -0.55 8.24 7.79 3hijB1 VAL 97 HA 0.05 0.10 0.57 -0.75 4.13 4.09 3hijB1 VAL 97 HB 0.08 -0.07 0.15 -0.04 2.12 2.23 3hijB1 VAL 97 HG13 0.08 0.05 -0.02 -0.04 0.97 1.04 3hijB1 VAL 97 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 3hijB1 GLY 98 H 0.03 0.46 -0.45 -0.55 8.43 7.92 3hijB1 GLY 98 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 3hijB1 GLY 98 HA3 0.02 0.01 0.40 -0.51 4.01 3.92 3hijB1 VAL 99 H 0.00 0.26 -0.03 -0.55 8.24 7.92 3hijB1 VAL 99 HA -0.01 0.04 0.68 -0.75 4.13 4.09 3hijB1 VAL 99 HB -0.09 0.04 0.13 -0.04 2.12 2.15 3hijB1 VAL 99 HG13 -0.11 -0.00 -0.04 -0.04 0.97 0.77 3hijB1 VAL 99 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 3hijB1 ASP 100 H -0.01 0.49 0.39 -0.55 8.40 8.73 3hijB1 ASP 100 HA 0.02 0.18 0.73 -0.75 4.63 4.80 3hijB1 ASP 100 HB2 0.07 -0.07 0.11 -0.04 2.71 2.78 3hijB1 ASP 100 HB3 0.05 0.00 0.12 -0.04 2.70 2.83 3hijB1 ALA 101 H -0.03 0.33 0.25 -0.55 8.40 8.40 3hijB1 ALA 101 HA 0.03 0.30 0.60 -0.75 4.34 4.52 3hijB1 ALA 101 HB3 0.12 -0.01 -0.22 -0.04 1.41 1.26 3hijB1 VAL 102 H -0.01 0.63 0.32 -0.55 8.24 8.63 3hijB1 VAL 102 HA -0.11 0.18 0.99 -0.75 4.13 4.43 3hijB1 VAL 102 HB -0.03 -0.08 0.10 -0.04 2.12 2.07 3hijB1 VAL 102 HG13 -0.07 0.00 -0.15 -0.04 0.97 0.72 3hijB1 VAL 102 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 3hijB1 MET 103 H -0.06 0.53 0.21 -0.55 8.47 8.61 3hijB1 MET 103 HA -0.03 0.36 0.97 -0.75 4.52 5.07 3hijB1 MET 103 HB2 -0.16 0.01 -0.24 -0.04 2.15 1.72 3hijB1 MET 103 HB3 -0.06 -0.07 -0.13 -0.04 2.03 1.74 3hijB1 MET 103 HG2 0.10 -0.07 -0.48 -0.04 2.63 2.13 3hijB1 MET 103 HG3 -0.05 0.16 -0.27 -0.04 2.56 2.37 3hijB1 MET 103 HE3 -0.08 -0.03 -0.15 -0.04 2.10 1.80 3hijB1 LEU 104 H 0.10 0.70 0.21 -0.55 8.37 8.83 3hijB1 LEU 104 HA 0.21 0.03 0.95 -0.75 4.35 4.79 3hijB1 LEU 104 HB2 0.26 -0.02 0.04 -0.04 1.64 1.87 3hijB1 LEU 104 HB3 0.44 0.03 -0.09 -0.04 1.64 1.98 3hijB1 LEU 104 HG 0.08 -0.01 -0.45 -0.04 1.64 1.23 3hijB1 LEU 104 HD13 0.14 0.02 -0.16 -0.04 0.93 0.89 3hijB1 LEU 104 HD23 0.07 0.02 -0.23 -0.04 0.89 0.71 3hijB1 VAL 105 H 0.28 0.18 0.03 -0.55 8.24 8.19 3hijB1 VAL 105 HA 0.19 0.08 0.41 -0.75 4.13 4.05 3hijB1 VAL 105 HB 0.28 -0.03 -0.04 -0.04 2.12 2.29 3hijB1 VAL 105 HG13 0.26 0.02 -0.32 -0.04 0.97 0.88 3hijB1 VAL 105 HG23 -0.23 0.03 -0.08 -0.04 0.95 0.63 3hijB1 ALA 106 H 0.11 0.49 0.25 -0.55 8.40 8.71 3hijB1 ALA 106 HA 0.20 0.08 0.53 -0.75 4.34 4.40 3hijB1 ALA 106 HB3 0.09 -0.04 -0.02 -0.04 1.41 1.40 3hijB1 PRO 107 HA -0.46 -0.03 0.27 -0.51 4.44 3.71 3hijB1 PRO 107 HB2 -0.30 -0.04 0.09 -0.04 2.28 1.98 3hijB1 PRO 107 HB3 -0.41 0.03 0.13 -0.04 2.02 1.73 3hijB1 PRO 107 HG2 -0.87 -0.04 0.03 -0.04 2.03 1.11 3hijB1 PRO 107 HG3 -1.03 0.16 0.09 -0.04 2.03 1.21 3hijB1 PRO 107 HD2 -0.36 -0.01 0.14 -0.04 3.68 3.40 3hijB1 PRO 107 HD3 -0.58 0.25 0.21 -0.04 3.65 3.49 3hijB1 TYR 108 H -0.94 0.05 0.16 -0.55 8.29 7.00 3hijB1 TYR 108 HA 0.00 0.19 0.77 -0.75 4.56 4.78 3hijB1 TYR 108 HB2 0.05 0.05 0.10 -0.04 3.06 3.23 3hijB1 TYR 108 HB3 0.01 0.06 0.04 -0.04 2.98 3.04 3hijB1 TYR 108 HD2 0.03 0.07 -0.14 -0.04 7.15 7.07 3hijB1 TYR 108 HE2 0.02 0.06 -0.04 -0.04 6.85 6.86 3hijB1 TYR 109 H 0.22 0.24 0.15 -0.55 8.29 8.35 3hijB1 TYR 109 HA 0.06 0.06 0.42 -0.75 4.56 4.33 3hijB1 TYR 109 HB2 0.21 -0.01 -0.10 -0.04 3.06 3.12 3hijB1 TYR 109 HB3 0.11 0.12 0.04 -0.04 2.98 3.21 3hijB1 TYR 109 HD2 0.04 -0.00 -0.01 -0.04 7.15 7.14 3hijB1 TYR 109 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 3hijB1 ASN 110 H -0.01 0.59 0.03 -0.55 8.53 8.59 3hijB1 ASN 110 HA -0.24 0.22 0.80 -0.75 4.76 4.79 3hijB1 ASN 110 HB2 -0.09 -0.03 0.13 -0.04 2.88 2.85 3hijB1 ASN 110 HB3 -0.06 -0.02 0.07 -0.04 2.79 2.74 3hijB1 ASN 110 HD21 -0.12 0.31 0.17 -0.04 7.03 7.35 3hijB1 ASN 110 HD22 -0.05 -0.08 0.07 -0.04 7.74 7.64 3hijB1 LYS 111 H -0.07 0.05 -0.46 -0.55 8.42 7.39 3hijB1 LYS 111 HA -0.05 0.06 0.30 -0.75 4.32 3.87 3hijB1 LYS 111 HB2 -0.07 0.07 -0.25 -0.04 1.87 1.58 3hijB1 LYS 111 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 3hijB1 LYS 111 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.39 3hijB1 LYS 111 HG3 -0.08 0.15 -0.22 -0.04 1.46 1.26 3hijB1 LYS 111 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3hijB1 LYS 111 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 3hijB1 LYS 111 HE2 -0.07 0.04 -0.04 -0.04 2.99 2.88 3hijB1 LYS 111 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 3hijB1 PRO 112 HA -0.06 0.09 0.53 -0.51 4.44 4.48 3hijB1 PRO 112 HB2 -0.10 -0.05 -0.07 -0.04 2.28 2.02 3hijB1 PRO 112 HB3 -0.14 0.03 0.01 -0.04 2.02 1.89 3hijB1 PRO 112 HG2 -0.12 -0.01 -0.07 -0.04 2.03 1.79 3hijB1 PRO 112 HG3 -0.26 0.03 -0.01 -0.04 2.03 1.76 3hijB1 PRO 112 HD2 -0.09 0.16 0.11 -0.04 3.68 3.81 3hijB1 PRO 112 HD3 -0.15 0.05 -0.14 -0.04 3.65 3.38 3hijB1 SER 113 H -0.03 0.04 0.19 -0.55 8.46 8.12 3hijB1 SER 113 HA -0.01 0.21 0.56 -0.75 4.49 4.50 3hijB1 SER 113 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 3hijB1 SER 113 HB3 -0.01 0.18 0.16 -0.04 3.93 4.21 3hijB1 GLN 114 H 0.02 0.21 0.19 -0.55 8.47 8.34 3hijB1 GLN 114 HA 0.06 0.12 0.46 -0.75 4.36 4.25 3hijB1 GLN 114 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 3hijB1 GLN 114 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 3hijB1 GLN 114 HG2 0.02 0.04 0.16 -0.04 2.40 2.58 3hijB1 GLN 114 HG3 0.02 0.02 0.10 -0.04 2.39 2.49 3hijB1 GLN 114 HE21 0.04 0.69 0.28 -0.04 6.97 7.94 3hijB1 GLN 114 HE22 0.02 0.00 0.09 -0.04 7.69 7.77 3hijB1 GLU 115 H 0.03 0.10 -0.09 -0.55 8.60 8.10 3hijB1 GLU 115 HA 0.10 0.14 0.34 -0.75 4.29 4.11 3hijB1 GLU 115 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 3hijB1 GLU 115 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 3hijB1 GLU 115 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 3hijB1 GLU 115 HG3 0.07 0.00 -0.20 -0.04 2.34 2.18 3hijB1 GLY 116 H 0.03 -0.01 -0.28 -0.55 8.43 7.62 3hijB1 GLY 116 HA2 0.03 0.09 0.50 -0.51 4.01 4.12 3hijB1 GLY 116 HA3 -0.01 0.02 0.29 -0.51 4.01 3.79 3hijB1 MET 117 H 0.03 0.50 -0.25 -0.55 8.47 8.21 3hijB1 MET 117 HA -0.19 0.05 0.42 -0.75 4.52 4.05 3hijB1 MET 117 HB2 0.12 0.08 0.12 -0.04 2.15 2.42 3hijB1 MET 117 HB3 0.21 -0.03 -0.04 -0.04 2.03 2.13 3hijB1 MET 117 HG2 -0.22 -0.00 -0.04 -0.04 2.63 2.33 3hijB1 MET 117 HG3 -0.05 0.13 -0.16 -0.04 2.56 2.44 3hijB1 MET 117 HE3 0.05 -0.01 -0.24 -0.04 2.10 1.86 3hijB1 TYR 118 H 0.23 0.57 -0.05 -0.55 8.29 8.49 3hijB1 TYR 118 HA 0.18 0.05 0.45 -0.75 4.56 4.49 3hijB1 TYR 118 HB2 0.07 -0.03 0.10 -0.04 3.06 3.16 3hijB1 TYR 118 HB3 0.05 0.06 0.18 -0.04 2.98 3.22 3hijB1 TYR 118 HD2 0.04 0.01 -0.08 -0.04 7.15 7.09 3hijB1 TYR 118 HE2 0.02 0.06 -0.17 -0.04 6.85 6.73 3hijB1 GLN 119 H 0.12 0.44 -0.26 -0.55 8.47 8.22 3hijB1 GLN 119 HA -0.10 0.07 0.27 -0.75 4.36 3.84 3hijB1 GLN 119 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 3hijB1 GLN 119 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 3hijB1 GLN 119 HG2 0.21 0.14 0.07 -0.04 2.40 2.79 3hijB1 GLN 119 HG3 0.09 -0.05 0.00 -0.04 2.39 2.39 3hijB1 GLN 119 HE21 0.23 0.03 -0.04 -0.04 6.97 7.14 3hijB1 GLN 119 HE22 0.27 -0.03 -0.04 -0.04 7.69 7.86 3hijB1 HIS 120 H 0.02 0.49 -0.19 -0.55 8.41 8.18 3hijB1 HIS 120 HA -0.16 -0.05 0.39 -0.75 4.63 4.05 3hijB1 HIS 120 HB2 -0.22 -0.03 0.10 -0.04 3.26 3.07 3hijB1 HIS 120 HB3 -0.40 0.06 0.25 -0.04 3.20 3.07 3hijB1 HIS 120 HD2 -1.90 0.01 -0.11 -0.04 6.97 4.92 3hijB1 HIS 120 HE1 -0.16 -0.06 -0.25 -0.04 7.75 7.24 3hijB1 PHE 121 H -0.05 0.76 -0.04 -0.55 8.34 8.46 3hijB1 PHE 121 HA -0.18 -0.01 0.40 -0.75 4.62 4.08 3hijB1 PHE 121 HB2 -0.06 0.11 0.11 -0.04 3.15 3.26 3hijB1 PHE 121 HB3 -0.04 0.01 -0.04 -0.04 3.06 2.94 3hijB1 PHE 121 HD2 0.04 0.00 -0.13 -0.04 7.28 7.15 3hijB1 PHE 121 HE2 0.11 -0.05 -0.28 -0.04 7.38 7.13 3hijB1 PHE 121 HZ 0.08 -0.08 -0.36 -0.04 7.32 6.92 3hijB1 LYS 122 H -0.15 0.61 -0.15 -0.55 8.42 8.17 3hijB1 LYS 122 HA -0.12 0.04 0.44 -0.75 4.32 3.93 3hijB1 LYS 122 HB2 -0.59 0.01 0.09 -0.04 1.87 1.35 3hijB1 LYS 122 HB3 -0.28 0.03 0.14 -0.04 1.79 1.63 3hijB1 LYS 122 HG2 -0.09 -0.00 -0.28 -0.04 1.46 1.05 3hijB1 LYS 122 HG3 -0.10 -0.01 -0.01 -0.04 1.46 1.30 3hijB1 LYS 122 HD2 -0.15 0.00 -0.05 -0.04 1.69 1.45 3hijB1 LYS 122 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.51 3hijB1 LYS 122 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 3hijB1 LYS 122 HE3 0.11 -0.03 -0.04 -0.04 2.99 2.99 3hijB1 ALA 123 H -0.13 0.59 -0.19 -0.55 8.40 8.13 3hijB1 ALA 123 HA -0.07 0.04 0.34 -0.75 4.34 3.89 3hijB1 ALA 123 HB3 -0.13 -0.01 0.07 -0.04 1.41 1.30 3hijB1 ILE 124 H -0.15 0.38 -0.23 -0.55 8.25 7.69 3hijB1 ILE 124 HA -0.10 0.03 0.47 -0.75 4.18 3.83 3hijB1 ILE 124 HB -0.09 0.07 0.05 -0.04 1.89 1.87 3hijB1 ILE 124 HG12 -0.19 -0.07 -0.13 -0.04 1.49 1.06 3hijB1 ILE 124 HG13 -0.32 0.04 0.03 -0.04 1.21 0.91 3hijB1 ILE 124 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 3hijB1 ILE 124 HD13 -0.62 -0.04 -0.12 -0.04 0.88 0.06 3hijB1 ALA 125 H -0.03 0.61 -0.09 -0.55 8.40 8.34 3hijB1 ALA 125 HA 0.00 0.06 0.35 -0.75 4.34 4.00 3hijB1 ALA 125 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 3hijB1 GLU 126 H -0.03 0.36 -0.36 -0.55 8.60 8.02 3hijB1 GLU 126 HA -0.01 0.06 0.42 -0.75 4.29 4.01 3hijB1 GLU 126 HB2 -0.03 0.10 0.03 -0.04 2.09 2.15 3hijB1 GLU 126 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.87 3hijB1 GLU 126 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.26 3hijB1 GLU 126 HG3 -0.03 0.14 0.06 -0.04 2.34 2.47 3hijB1 SER 127 H -0.02 0.41 -0.54 -0.55 8.46 7.76 3hijB1 SER 127 HA -0.01 0.02 0.52 -0.75 4.49 4.27 3hijB1 SER 127 HB2 -0.01 -0.12 0.14 -0.04 3.95 3.92 3hijB1 SER 127 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 3hijB1 THR 128 H -0.00 0.44 -0.44 -0.55 8.28 7.73 3hijB1 THR 128 HA 0.01 0.15 0.83 -0.75 4.39 4.63 3hijB1 THR 128 HB 0.00 -0.02 -0.29 -0.04 4.32 3.97 3hijB1 THR 128 HG23 0.00 0.06 -0.14 -0.04 1.22 1.11 3hijB1 PRO 129 HA 0.01 0.15 0.67 -0.51 4.44 4.76 3hijB1 PRO 129 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 3hijB1 PRO 129 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3hijB1 PRO 129 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 3hijB1 PRO 129 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 3hijB1 PRO 129 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 3hijB1 PRO 129 HD3 0.01 0.12 0.12 -0.04 3.65 3.85 3hijB1 LEU 130 H 0.01 -0.04 -0.24 -0.55 8.37 7.55 3hijB1 LEU 130 HA 0.01 0.10 0.26 -0.75 4.35 3.97 3hijB1 LEU 130 HB2 0.00 -0.10 -0.11 -0.04 1.64 1.39 3hijB1 LEU 130 HB3 0.01 0.13 -0.09 -0.04 1.64 1.66 3hijB1 LEU 130 HG 0.00 -0.11 -0.01 -0.04 1.64 1.48 3hijB1 LEU 130 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.59 3hijB1 LEU 130 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 3hijB1 PRO 131 HA 0.04 0.24 0.67 -0.51 4.44 4.88 3hijB1 PRO 131 HB2 0.14 -0.10 0.05 -0.04 2.28 2.33 3hijB1 PRO 131 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3hijB1 PRO 131 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 3hijB1 PRO 131 HG3 -0.00 0.02 0.16 -0.04 2.03 2.17 3hijB1 PRO 131 HD2 0.03 0.35 0.36 -0.04 3.68 4.38 3hijB1 PRO 131 HD3 0.01 0.13 0.25 -0.04 3.65 4.00 3hijB1 VAL 132 H 0.06 0.79 0.53 -0.55 8.24 9.07 3hijB1 VAL 132 HA 0.03 0.16 0.93 -0.75 4.13 4.49 3hijB1 VAL 132 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 3hijB1 VAL 132 HG13 0.02 -0.06 -0.28 -0.04 0.97 0.61 3hijB1 VAL 132 HG23 0.02 0.04 -0.16 -0.04 0.95 0.82 3hijB1 MET 133 H -0.01 0.77 0.37 -0.55 8.47 9.05 3hijB1 MET 133 HA 0.01 0.23 0.92 -0.75 4.52 4.93 3hijB1 MET 133 HB2 -0.07 0.04 -0.13 -0.04 2.15 1.94 3hijB1 MET 133 HB3 -0.13 -0.08 0.04 -0.04 2.03 1.81 3hijB1 MET 133 HG2 -0.07 0.21 -0.32 -0.04 2.63 2.41 3hijB1 MET 133 HG3 -0.06 -0.06 -0.30 -0.04 2.56 2.10 3hijB1 MET 133 HE3 -0.48 0.02 -0.20 -0.04 2.10 1.41 3hijB1 LEU 134 H 0.00 0.60 0.23 -0.55 8.37 8.66 3hijB1 LEU 134 HA -0.15 0.15 0.66 -0.75 4.35 4.25 3hijB1 LEU 134 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.62 3hijB1 LEU 134 HB3 -0.29 -0.10 0.02 -0.04 1.64 1.23 3hijB1 LEU 134 HG -0.02 0.18 0.04 -0.04 1.64 1.80 3hijB1 LEU 134 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 3hijB1 LEU 134 HD23 -0.72 -0.01 -0.09 -0.04 0.89 0.03 3hijB1 TYR 135 H 0.11 0.44 0.13 -0.55 8.29 8.41 3hijB1 TYR 135 HA 0.02 0.10 0.73 -0.75 4.56 4.66 3hijB1 TYR 135 HB2 0.01 0.12 -0.34 -0.04 3.06 2.81 3hijB1 TYR 135 HB3 0.08 -0.00 -0.29 -0.04 2.98 2.73 3hijB1 TYR 135 HD2 0.06 0.03 -0.16 -0.04 7.15 7.04 3hijB1 TYR 135 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 3hijB1 ASN 136 H 0.21 0.26 0.12 -0.55 8.53 8.57 3hijB1 ASN 136 HA 0.03 0.09 0.71 -0.75 4.76 4.85 3hijB1 ASN 136 HB2 0.08 0.10 0.06 -0.04 2.88 3.07 3hijB1 ASN 136 HB3 0.10 -0.06 0.19 -0.04 2.79 2.97 3hijB1 ASN 136 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 3hijB1 ASN 136 HD22 0.06 -0.12 -0.04 -0.04 7.74 7.59 3hijB1 VAL 137 H -0.06 0.23 -0.02 -0.55 8.24 7.85 3hijB1 VAL 137 HA 0.00 0.16 0.57 -0.75 4.13 4.10 3hijB1 VAL 137 HB -0.36 0.07 -0.39 -0.04 2.12 1.40 3hijB1 VAL 137 HG13 -0.41 -0.00 -0.03 -0.04 0.97 0.49 3hijB1 VAL 137 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.93 3hijB1 PRO 138 HA 0.01 0.18 0.31 -0.51 4.44 4.44 3hijB1 PRO 138 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 3hijB1 PRO 138 HB3 0.02 0.09 -0.14 -0.04 2.02 1.94 3hijB1 PRO 138 HG2 0.01 0.11 0.05 -0.04 2.03 2.16 3hijB1 PRO 138 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 3hijB1 PRO 138 HD2 0.02 0.15 -0.22 -0.04 3.68 3.60 3hijB1 PRO 138 HD3 0.02 0.01 -0.04 -0.04 3.65 3.60 3hijB1 GLY 139 H 0.01 0.14 -0.33 -0.55 8.43 7.70 3hijB1 GLY 139 HA2 0.01 0.11 0.27 -0.51 4.01 3.90 3hijB1 GLY 139 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 3hijB1 ARG 140 H 0.00 0.26 -0.47 -0.55 8.46 7.69 3hijB1 ARG 140 HA 0.02 0.26 0.88 -0.75 4.34 4.75 3hijB1 ARG 140 HB2 -0.01 0.01 0.01 -0.04 1.90 1.86 3hijB1 ARG 140 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 3hijB1 ARG 140 HG2 0.03 0.10 -0.01 -0.04 1.67 1.75 3hijB1 ARG 140 HG3 0.03 -0.11 -0.27 -0.04 1.67 1.29 3hijB1 ARG 140 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 3hijB1 ARG 140 HD3 0.02 0.02 -0.02 -0.04 3.22 3.21 3hijB1 SER 141 H 0.01 0.52 0.19 -0.55 8.46 8.64 3hijB1 SER 141 HA 0.13 0.09 1.02 -0.75 4.49 4.98 3hijB1 SER 141 HB2 0.01 -0.02 -0.14 -0.04 3.95 3.77 3hijB1 SER 141 HB3 0.04 0.10 -0.19 -0.04 3.93 3.83 3hijB1 ILE 142 H 0.03 0.41 -0.01 -0.55 8.25 8.13 3hijB1 ILE 142 HA 0.02 0.10 0.38 -0.75 4.18 3.92 3hijB1 ILE 142 HB 0.02 0.12 0.33 -0.04 1.89 2.32 3hijB1 ILE 142 HG12 0.05 -0.05 -0.45 -0.04 1.49 1.01 3hijB1 ILE 142 HG13 0.03 -0.00 -0.09 -0.04 1.21 1.11 3hijB1 ILE 142 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3hijB1 ILE 142 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 3hijB1 VAL 143 H 0.01 0.55 0.01 -0.55 8.24 8.26 3hijB1 VAL 143 HA 0.01 0.04 0.50 -0.75 4.13 3.92 3hijB1 VAL 143 HB 0.01 -0.01 0.00 -0.04 2.12 2.08 3hijB1 VAL 143 HG13 -0.02 0.05 0.01 -0.04 0.97 0.97 3hijB1 VAL 143 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.72 3hijB1 GLN 144 H 0.02 0.19 0.15 -0.55 8.47 8.28 3hijB1 GLN 144 HA 0.04 0.11 0.63 -0.75 4.36 4.38 3hijB1 GLN 144 HB2 0.03 -0.01 0.02 -0.04 2.15 2.16 3hijB1 GLN 144 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 3hijB1 GLN 144 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 3hijB1 GLN 144 HG3 0.03 -0.07 -0.29 -0.04 2.39 2.02 3hijB1 GLN 144 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 3hijB1 GLN 144 HE22 0.03 -0.08 -0.11 -0.04 7.69 7.48 3hijB1 ILE 145 H 0.07 0.11 0.02 -0.55 8.25 7.90 3hijB1 ILE 145 HA 0.11 0.09 0.66 -0.75 4.18 4.29 3hijB1 ILE 145 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 3hijB1 ILE 145 HG12 0.29 0.07 -0.08 -0.04 1.49 1.74 3hijB1 ILE 145 HG13 0.12 -0.12 0.00 -0.04 1.21 1.18 3hijB1 ILE 145 HG23 0.11 0.04 -0.16 -0.04 0.93 0.87 3hijB1 ILE 145 HD13 0.05 0.03 -0.17 -0.04 0.88 0.75 3hijB1 SER 146 H 0.06 0.13 0.09 -0.55 8.46 8.20 3hijB1 SER 146 HA 0.03 0.11 0.26 -0.75 4.49 4.14 3hijB1 SER 146 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 3hijB1 SER 146 HB3 0.03 0.11 0.12 -0.04 3.93 4.14 3hijB1 VAL 147 H 0.02 0.17 0.13 -0.55 8.24 8.01 3hijB1 VAL 147 HA 0.02 0.14 0.39 -0.75 4.13 3.93 3hijB1 VAL 147 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 3hijB1 VAL 147 HG13 0.00 0.04 -0.20 -0.04 0.97 0.77 3hijB1 VAL 147 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 3hijB1 ASP 148 H 0.00 0.05 -0.18 -0.55 8.40 7.73 3hijB1 ASP 148 HA -0.02 0.16 0.26 -0.75 4.63 4.28 3hijB1 ASP 148 HB2 -0.01 -0.08 0.02 -0.04 2.71 2.60 3hijB1 ASP 148 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 3hijB1 THR 149 H 0.03 0.01 -0.37 -0.55 8.28 7.40 3hijB1 THR 149 HA 0.06 0.09 0.50 -0.75 4.39 4.29 3hijB1 THR 149 HB 0.09 0.03 0.03 -0.04 4.32 4.42 3hijB1 THR 149 HG23 0.23 0.02 -0.09 -0.04 1.22 1.33 3hijB1 VAL 150 H 0.03 0.56 -0.20 -0.55 8.24 8.08 3hijB1 VAL 150 HA -0.02 -0.00 0.34 -0.75 4.13 3.70 3hijB1 VAL 150 HB -0.01 0.09 0.08 -0.04 2.12 2.25 3hijB1 VAL 150 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 3hijB1 VAL 150 HG23 0.04 0.00 -0.17 -0.04 0.95 0.79 3hijB1 VAL 151 H -0.06 0.68 -0.08 -0.55 8.24 8.23 3hijB1 VAL 151 HA -0.21 0.07 0.28 -0.75 4.13 3.52 3hijB1 VAL 151 HB -0.05 -0.05 0.09 -0.04 2.12 2.07 3hijB1 VAL 151 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.72 3hijB1 VAL 151 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.77 3hijB1 ARG 152 H -0.02 0.55 -0.12 -0.55 8.46 8.32 3hijB1 ARG 152 HA -0.00 0.02 0.36 -0.75 4.34 3.96 3hijB1 ARG 152 HB2 0.06 0.04 0.17 -0.04 1.90 2.14 3hijB1 ARG 152 HB3 0.05 -0.04 -0.02 -0.04 1.80 1.74 3hijB1 ARG 152 HG2 -0.10 -0.01 0.03 -0.04 1.67 1.55 3hijB1 ARG 152 HG3 -0.06 0.07 0.06 -0.04 1.67 1.70 3hijB1 ARG 152 HD2 -0.16 -0.07 -0.05 -0.04 3.22 2.90 3hijB1 ARG 152 HD3 -0.20 -0.06 -0.04 -0.04 3.22 2.88 3hijB1 LEU 153 H 0.06 0.58 -0.22 -0.55 8.37 8.24 3hijB1 LEU 153 HA 0.10 -0.03 0.41 -0.75 4.35 4.07 3hijB1 LEU 153 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 3hijB1 LEU 153 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3hijB1 LEU 153 HG 0.26 0.02 0.02 -0.04 1.64 1.90 3hijB1 LEU 153 HD13 0.09 -0.04 -0.15 -0.04 0.93 0.78 3hijB1 LEU 153 HD23 -0.13 0.00 -0.00 -0.04 0.89 0.72 3hijB1 SER 154 H -0.20 0.54 -0.14 -0.55 8.46 8.11 3hijB1 SER 154 HA -0.12 0.14 0.35 -0.75 4.49 4.11 3hijB1 SER 154 HB2 -0.74 -0.01 0.05 -0.04 3.95 3.20 3hijB1 SER 154 HB3 -1.28 -0.07 -0.02 -0.04 3.93 2.52 3hijB1 GLU 155 H -0.03 0.30 -0.51 -0.55 8.60 7.82 3hijB1 GLU 155 HA -0.01 0.06 0.54 -0.75 4.29 4.13 3hijB1 GLU 155 HB2 0.02 0.13 0.09 -0.04 2.09 2.29 3hijB1 GLU 155 HB3 0.01 -0.11 0.10 -0.04 1.99 1.95 3hijB1 GLU 155 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 3hijB1 GLU 155 HG3 -0.05 0.16 0.01 -0.04 2.34 2.42 3hijB1 ILE 156 H 0.03 0.46 -0.27 -0.55 8.25 7.91 3hijB1 ILE 156 HA 0.03 -0.02 0.73 -0.75 4.18 4.18 3hijB1 ILE 156 HB 0.02 0.20 0.19 -0.04 1.89 2.25 3hijB1 ILE 156 HG12 0.03 -0.04 0.03 -0.04 1.49 1.47 3hijB1 ILE 156 HG13 0.06 0.05 0.02 -0.04 1.21 1.31 3hijB1 ILE 156 HG23 0.01 -0.07 -0.06 -0.04 0.93 0.77 3hijB1 ILE 156 HD13 -0.06 -0.03 0.03 -0.04 0.88 0.78 3hijB1 GLU 157 H 0.02 0.05 0.16 -0.55 8.60 8.28 3hijB1 GLU 157 HA 0.03 0.12 0.19 -0.75 4.29 3.88 3hijB1 GLU 157 HB2 0.02 -0.04 0.17 -0.04 2.09 2.20 3hijB1 GLU 157 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 3hijB1 GLU 157 HG2 0.02 0.05 -0.08 -0.04 2.34 2.28 3hijB1 GLU 157 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3hijB1 ASN 158 H 0.03 0.01 -0.17 -0.55 8.53 7.85 3hijB1 ASN 158 HA 0.03 0.19 0.61 -0.75 4.76 4.83 3hijB1 ASN 158 HB2 0.02 0.12 0.01 -0.04 2.88 2.98 3hijB1 ASN 158 HB3 0.02 0.00 -0.05 -0.04 2.79 2.72 3hijB1 ASN 158 HD21 0.01 0.52 0.17 -0.04 7.03 7.69 3hijB1 ASN 158 HD22 0.01 0.29 -0.09 -0.04 7.74 7.91 3hijB1 ILE 159 H 0.06 0.42 -0.38 -0.55 8.25 7.80 3hijB1 ILE 159 HA 0.08 0.05 0.93 -0.75 4.18 4.48 3hijB1 ILE 159 HB 0.08 0.31 0.15 -0.04 1.89 2.38 3hijB1 ILE 159 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 3hijB1 ILE 159 HG13 0.03 -0.07 -0.13 -0.04 1.21 0.99 3hijB1 ILE 159 HG23 0.15 -0.06 -0.17 -0.04 0.93 0.81 3hijB1 ILE 159 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 3hijB1 VAL 160 H 0.09 0.46 0.39 -0.55 8.24 8.63 3hijB1 VAL 160 HA 0.18 0.29 0.71 -0.75 4.13 4.55 3hijB1 VAL 160 HB -0.02 0.07 0.13 -0.04 2.12 2.26 3hijB1 VAL 160 HG13 0.03 0.06 -0.15 -0.04 0.97 0.87 3hijB1 VAL 160 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 3hijB1 ALA 161 H -0.02 0.27 0.34 -0.55 8.40 8.45 3hijB1 ALA 161 HA -0.87 0.27 0.84 -0.75 4.34 3.82 3hijB1 ALA 161 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 3hijB1 ILE 162 H -0.16 0.63 0.27 -0.55 8.25 8.44 3hijB1 ILE 162 HA 0.04 0.24 0.50 -0.75 4.18 4.21 3hijB1 ILE 162 HB 0.28 0.05 -0.11 -0.04 1.89 2.07 3hijB1 ILE 162 HG12 0.12 0.07 -0.04 -0.04 1.49 1.59 3hijB1 ILE 162 HG13 0.09 -0.02 -0.20 -0.04 1.21 1.04 3hijB1 ILE 162 HG23 0.17 0.03 -0.10 -0.04 0.93 0.99 3hijB1 ILE 162 HD13 0.11 -0.03 -0.10 -0.04 0.88 0.82 3hijB1 ASP 164 HA 0.13 -0.18 0.38 -0.75 4.63 4.21 3hijB1 ASP 164 HB2 0.09 0.11 -0.17 -0.04 2.71 2.70 3hijB1 ASP 164 HB3 0.07 0.02 0.20 -0.04 2.70 2.95 3hijB1 ALA 165 H 0.16 0.79 0.33 -0.55 8.40 9.13 3hijB1 ALA 165 HA 0.07 -0.01 0.69 -0.75 4.34 4.34 3hijB1 ALA 165 HB3 0.18 0.03 0.18 -0.04 1.41 1.76 3hijB1 GLY 166 H 0.06 0.11 -0.38 -0.55 8.43 7.68 3hijB1 GLY 166 HA2 0.03 0.06 0.46 -0.51 4.01 4.05 3hijB1 GLY 166 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 3hijB1 GLY 167 H 0.02 0.11 -0.33 -0.55 8.43 7.69 3hijB1 GLY 167 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 3hijB1 GLY 167 HA3 -0.00 0.14 0.23 -0.51 4.01 3.87 3hijB1 ASP 168 H 0.02 0.07 -0.38 -0.55 8.40 7.56 3hijB1 ASP 168 HA 0.01 0.18 0.80 -0.75 4.63 4.87 3hijB1 ASP 168 HB2 0.01 0.21 -0.20 -0.04 2.71 2.69 3hijB1 ASP 168 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 3hijB1 VAL 169 H 0.00 0.28 0.08 -0.55 8.24 8.05 3hijB1 VAL 169 HA 0.01 0.11 0.51 -0.75 4.13 4.00 3hijB1 VAL 169 HB -0.01 0.13 0.04 -0.04 2.12 2.24 3hijB1 VAL 169 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3hijB1 VAL 169 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 3hijB1 LEU 170 H 0.01 0.06 -0.22 -0.55 8.37 7.67 3hijB1 LEU 170 HA 0.01 0.21 0.61 -0.75 4.35 4.42 3hijB1 LEU 170 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 3hijB1 LEU 170 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 3hijB1 LEU 170 HG 0.00 -0.09 0.02 -0.04 1.64 1.53 3hijB1 LEU 170 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 3hijB1 LEU 170 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 3hijB1 THR 171 H 0.01 0.09 -0.16 -0.55 8.28 7.67 3hijB1 THR 171 HA 0.02 0.11 0.64 -0.75 4.39 4.40 3hijB1 THR 171 HB 0.03 0.01 -0.04 -0.04 4.32 4.28 3hijB1 THR 171 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 3hijB1 MET 172 H 0.03 0.34 -0.14 -0.55 8.47 8.15 3hijB1 MET 172 HA 0.05 0.04 0.41 -0.75 4.52 4.26 3hijB1 MET 172 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 3hijB1 MET 172 HB3 0.02 0.11 -0.10 -0.04 2.03 2.02 3hijB1 MET 172 HG2 0.05 0.07 -0.05 -0.04 2.63 2.66 3hijB1 MET 172 HG3 0.03 -0.07 -0.00 -0.04 2.56 2.48 3hijB1 MET 172 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 3hijB1 THR 173 H 0.02 0.56 -0.19 -0.55 8.28 8.12 3hijB1 THR 173 HA 0.02 0.16 0.38 -0.75 4.39 4.19 3hijB1 THR 173 HB 0.01 0.07 0.21 -0.04 4.32 4.57 3hijB1 THR 173 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 3hijB1 GLU 174 H 0.02 0.31 -0.36 -0.55 8.60 8.03 3hijB1 GLU 174 HA 0.01 0.05 0.31 -0.75 4.29 3.91 3hijB1 GLU 174 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3hijB1 GLU 174 HB3 0.02 -0.01 0.18 -0.04 1.99 2.14 3hijB1 GLU 174 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3hijB1 GLU 174 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3hijB1 ILE 175 H 0.04 0.53 -0.13 -0.55 8.25 8.14 3hijB1 ILE 175 HA 0.02 -0.05 0.39 -0.75 4.18 3.78 3hijB1 ILE 175 HB 0.09 0.12 0.09 -0.04 1.89 2.15 3hijB1 ILE 175 HG12 0.04 -0.06 -0.02 -0.04 1.49 1.41 3hijB1 ILE 175 HG13 0.04 0.04 0.01 -0.04 1.21 1.27 3hijB1 ILE 175 HG23 0.18 0.01 -0.25 -0.04 0.93 0.83 3hijB1 ILE 175 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.74 3hijB1 ILE 176 H 0.05 0.62 -0.14 -0.55 8.25 8.24 3hijB1 ILE 176 HA 0.10 0.08 0.36 -0.75 4.18 3.96 3hijB1 ILE 176 HB 0.03 0.06 0.14 -0.04 1.89 2.08 3hijB1 ILE 176 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.46 3hijB1 ILE 176 HG13 0.05 0.10 -0.01 -0.04 1.21 1.30 3hijB1 ILE 176 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3hijB1 ILE 176 HD13 0.00 -0.03 -0.35 -0.04 0.88 0.47 3hijB1 GLU 177 H 0.02 0.40 -0.17 -0.55 8.60 8.31 3hijB1 GLU 177 HA 0.02 0.04 0.26 -0.75 4.29 3.86 3hijB1 GLU 177 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 3hijB1 GLU 177 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 3hijB1 GLU 177 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 3hijB1 GLU 177 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 3hijB1 LYS 178 H 0.01 0.45 -0.10 -0.55 8.42 8.22 3hijB1 LYS 178 HA -0.01 0.04 0.36 -0.75 4.32 3.96 3hijB1 LYS 178 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 3hijB1 LYS 178 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.68 3hijB1 LYS 178 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3hijB1 LYS 178 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 3hijB1 LYS 178 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 3hijB1 LYS 178 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 3hijB1 LYS 178 HE2 -0.00 0.08 -0.00 -0.04 2.99 3.02 3hijB1 LYS 178 HE3 -0.00 -0.14 -0.05 -0.04 2.99 2.76 3hijB1 THR 179 H 0.01 0.45 -0.31 -0.55 8.28 7.88 3hijB1 THR 179 HA -0.08 0.03 0.76 -0.75 4.39 4.35 3hijB1 THR 179 HB -0.15 -0.07 0.03 -0.04 4.32 4.09 3hijB1 THR 179 HG23 -0.37 -0.04 -0.11 -0.04 1.22 0.66 3hijB1 ALA 180 H -0.01 0.06 0.09 -0.55 8.40 8.00 3hijB1 ALA 180 HA 0.02 0.06 0.37 -0.75 4.34 4.04 3hijB1 ALA 180 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 3hijB1 ASP 181 H 0.03 0.07 0.18 -0.55 8.40 8.13 3hijB1 ASP 181 HA 0.04 0.25 0.50 -0.75 4.63 4.67 3hijB1 ASP 181 HB2 0.02 -0.06 0.08 -0.04 2.71 2.72 3hijB1 ASP 181 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 3hijB1 ASP 182 H 0.06 -0.01 -0.28 -0.55 8.40 7.61 3hijB1 ASP 182 HA 0.02 0.21 0.77 -0.75 4.63 4.87 3hijB1 ASP 182 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 3hijB1 ASP 182 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 3hijB1 PHE 183 H 0.18 0.37 -0.55 -0.55 8.34 7.78 3hijB1 PHE 183 HA 0.02 0.32 0.94 -0.75 4.62 5.15 3hijB1 PHE 183 HB2 0.01 -0.05 -0.04 -0.04 3.15 3.03 3hijB1 PHE 183 HB3 0.01 0.11 -0.01 -0.04 3.06 3.14 3hijB1 PHE 183 HD2 0.02 0.13 -0.21 -0.04 7.28 7.18 3hijB1 PHE 183 HE2 0.02 -0.08 -0.36 -0.04 7.38 6.92 3hijB1 PHE 183 HZ 0.00 -0.11 -0.38 -0.04 7.32 6.79 3hijB1 ALA 184 H -0.44 0.62 0.30 -0.55 8.40 8.33 3hijB1 ALA 184 HA -0.12 0.16 0.59 -0.75 4.34 4.21 3hijB1 ALA 184 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.34 3hijB1 VAL 185 H -0.13 0.26 0.23 -0.55 8.24 8.05 3hijB1 VAL 185 HA -0.02 0.17 1.05 -0.75 4.13 4.57 3hijB1 VAL 185 HB -0.01 0.05 0.11 -0.04 2.12 2.22 3hijB1 VAL 185 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.73 3hijB1 VAL 185 HG23 0.16 0.03 -0.25 -0.04 0.95 0.85 3hijB1 TYR 186 H 0.17 0.76 0.35 -0.55 8.29 9.02 3hijB1 TYR 186 HA -0.01 0.06 0.76 -0.75 4.56 4.61 3hijB1 TYR 186 HB2 -0.04 0.07 -0.14 -0.04 3.06 2.91 3hijB1 TYR 186 HB3 -0.03 -0.00 -0.27 -0.04 2.98 2.64 3hijB1 TYR 186 HD2 -0.02 -0.01 -0.53 -0.04 7.15 6.55 3hijB1 TYR 186 HE2 0.06 0.12 -0.29 -0.04 6.85 6.70 3hijB1 SER 187 H 0.04 0.58 0.35 -0.55 8.46 8.89 3hijB1 SER 187 HA 0.05 0.11 0.74 -0.75 4.49 4.64 3hijB1 SER 187 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3hijB1 SER 187 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 3hijB1 GLY 188 H 0.06 0.57 0.12 -0.55 8.43 8.63 3hijB1 GLY 188 HA2 0.03 0.21 0.75 -0.51 4.01 4.49 3hijB1 GLY 188 HA3 0.08 -0.05 0.12 -0.51 4.01 3.65 3hijB1 ASP 189 H 0.03 0.15 -0.16 -0.55 8.40 7.87 3hijB1 ASP 189 HA -0.03 0.20 0.87 -0.75 4.63 4.91 3hijB1 ASP 189 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3hijB1 ASP 189 HB3 -0.05 -0.06 0.01 -0.04 2.70 2.57 3hijB1 ASP 190 H 0.01 0.22 0.08 -0.55 8.40 8.16 3hijB1 ASP 190 HA 0.03 0.11 0.27 -0.75 4.63 4.30 3hijB1 ASP 190 HB2 0.07 0.03 0.17 -0.04 2.71 2.93 3hijB1 ASP 190 HB3 0.05 0.13 -0.03 -0.04 2.70 2.81 3hijB1 GLY 191 H -0.02 0.09 -0.21 -0.55 8.43 7.75 3hijB1 GLY 191 HA2 -0.02 0.10 0.19 -0.51 4.01 3.77 3hijB1 GLY 191 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 3hijB1 LEU 192 H 0.01 0.18 -0.47 -0.55 8.37 7.55 3hijB1 LEU 192 HA 0.05 0.18 0.75 -0.75 4.35 4.57 3hijB1 LEU 192 HB2 0.01 0.06 0.04 -0.04 1.64 1.70 3hijB1 LEU 192 HB3 0.00 -0.06 0.10 -0.04 1.64 1.64 3hijB1 LEU 192 HG 0.00 -0.06 -0.09 -0.04 1.64 1.45 3hijB1 LEU 192 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 3hijB1 LEU 192 HD23 0.01 0.03 -0.07 -0.04 0.89 0.83 3hijB1 THR 193 H 0.04 0.60 -0.31 -0.55 8.28 8.05 3hijB1 THR 193 HA -0.00 0.01 0.33 -0.75 4.39 3.97 3hijB1 THR 193 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 3hijB1 THR 193 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 3hijB1 LEU 194 H 0.01 0.16 -0.17 -0.55 8.37 7.83 3hijB1 LEU 194 HA -0.32 0.10 0.35 -0.75 4.35 3.73 3hijB1 LEU 194 HB2 -0.08 -0.00 0.06 -0.04 1.64 1.57 3hijB1 LEU 194 HB3 -0.31 0.04 0.09 -0.04 1.64 1.42 3hijB1 LEU 194 HG -0.38 -0.01 -0.16 -0.04 1.64 1.06 3hijB1 LEU 194 HD13 -0.47 0.01 -0.02 -0.04 0.93 0.41 3hijB1 LEU 194 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 3hijB1 PRO 195 HA -0.17 0.09 0.35 -0.51 4.44 4.21 3hijB1 PRO 195 HB2 -0.05 -0.02 -0.03 -0.04 2.28 2.14 3hijB1 PRO 195 HB3 -0.09 0.03 0.07 -0.04 2.02 1.98 3hijB1 PRO 195 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 3hijB1 PRO 195 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 3hijB1 PRO 195 HD2 -0.03 -0.04 -0.10 -0.04 3.68 3.48 3hijB1 PRO 195 HD3 -0.32 0.11 0.06 -0.04 3.65 3.47 3hijB1 ALA 196 H -0.07 0.71 -0.21 -0.55 8.40 8.28 3hijB1 ALA 196 HA -0.04 -0.04 0.43 -0.75 4.34 3.94 3hijB1 ALA 196 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 3hijB1 MET 197 H -0.13 0.56 -0.07 -0.55 8.47 8.28 3hijB1 MET 197 HA -0.06 0.21 0.62 -0.75 4.52 4.53 3hijB1 MET 197 HB2 -0.23 -0.01 0.14 -0.04 2.15 2.01 3hijB1 MET 197 HB3 -0.04 0.01 0.00 -0.04 2.03 1.96 3hijB1 MET 197 HG2 -0.07 0.22 -0.25 -0.04 2.63 2.49 3hijB1 MET 197 HG3 -0.07 -0.01 -0.02 -0.04 2.56 2.42 3hijB1 MET 197 HE3 0.02 0.04 -0.05 -0.04 2.10 2.06 3hijB1 ALA 198 H -0.27 0.62 -0.09 -0.55 8.40 8.11 3hijB1 ALA 198 HA 0.23 0.02 0.44 -0.75 4.34 4.27 3hijB1 ALA 198 HB3 -0.07 0.03 0.09 -0.04 1.41 1.41 3hijB1 VAL 199 H -0.03 0.25 -0.48 -0.55 8.24 7.44 3hijB1 VAL 199 HA 0.02 0.15 0.76 -0.75 4.13 4.31 3hijB1 VAL 199 HB 0.01 -0.05 0.17 -0.04 2.12 2.20 3hijB1 VAL 199 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3hijB1 VAL 199 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 3hijB1 GLY 200 H 0.01 0.40 -0.26 -0.55 8.43 8.03 3hijB1 GLY 200 HA2 0.01 0.04 0.25 -0.51 4.01 3.81 3hijB1 GLY 200 HA3 0.01 0.10 0.73 -0.51 4.01 4.34 3hijB1 ALA 201 H -0.03 0.47 0.16 -0.55 8.40 8.45 3hijB1 ALA 201 HA -0.09 0.08 0.64 -0.75 4.34 4.23 3hijB1 ALA 201 HB3 -0.07 -0.07 -0.17 -0.04 1.41 1.06 3hijB1 LYS 202 H -0.31 0.51 0.31 -0.55 8.42 8.37 3hijB1 LYS 202 HA -0.19 0.12 0.52 -0.75 4.32 4.02 3hijB1 LYS 202 HB2 -0.33 -0.01 0.08 -0.04 1.87 1.57 3hijB1 LYS 202 HB3 -1.18 -0.06 -0.13 -0.04 1.79 0.38 3hijB1 LYS 202 HG2 -0.23 0.04 -0.18 -0.04 1.46 1.05 3hijB1 LYS 202 HG3 -0.16 -0.00 0.06 -0.04 1.46 1.32 3hijB1 LYS 202 HD2 -0.09 0.05 -0.01 -0.04 1.69 1.61 3hijB1 LYS 202 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 3hijB1 LYS 202 HE2 0.06 -0.06 -0.06 -0.04 2.99 2.89 3hijB1 LYS 202 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 3hijB1 GLY 203 H -0.39 0.19 -0.01 -0.55 8.43 7.67 3hijB1 GLY 203 HA2 -0.05 0.01 0.28 -0.51 4.01 3.75 3hijB1 GLY 203 HA3 0.01 0.25 0.61 -0.51 4.01 4.36 3hijB1 ILE 204 H 0.19 0.71 0.27 -0.55 8.25 8.86 3hijB1 ILE 204 HA 0.12 0.18 0.76 -0.75 4.18 4.48 3hijB1 ILE 204 HB 0.04 -0.02 -0.16 -0.04 1.89 1.72 3hijB1 ILE 204 HG12 0.04 -0.11 -0.18 -0.04 1.49 1.20 3hijB1 ILE 204 HG13 0.04 -0.04 -0.65 -0.04 1.21 0.52 3hijB1 ILE 204 HG23 0.05 0.02 0.06 -0.04 0.93 1.02 3hijB1 ILE 204 HD13 0.04 0.06 -0.50 -0.04 0.88 0.44 3hijB1 VAL 205 H 0.06 0.63 0.13 -0.55 8.24 8.51 3hijB1 VAL 205 HA -0.09 0.26 0.69 -0.75 4.13 4.23 3hijB1 VAL 205 HB -0.11 -0.03 0.07 -0.04 2.12 2.00 3hijB1 VAL 205 HG13 -0.20 -0.03 -0.25 -0.04 0.97 0.45 3hijB1 VAL 205 HG23 -0.27 0.02 -0.19 -0.04 0.95 0.47 3hijB1 SER 206 H -0.04 0.69 0.18 -0.55 8.46 8.75 3hijB1 SER 206 HA 0.04 0.08 0.33 -0.75 4.49 4.19 3hijB1 SER 206 HB2 0.02 0.10 -0.19 -0.04 3.95 3.84 3hijB1 SER 206 HB3 -0.01 0.17 -0.05 -0.04 3.93 3.99 3hijB1 VAL 207 H 0.12 0.00 0.20 -0.55 8.24 8.02 3hijB1 VAL 207 HA 0.22 0.33 0.95 -0.75 4.13 4.88 3hijB1 VAL 207 HB 0.26 -0.07 0.13 -0.04 2.12 2.40 3hijB1 VAL 207 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.87 3hijB1 VAL 207 HG23 0.21 0.04 -0.03 -0.04 0.95 1.12 3hijB1 ALA 208 H 0.13 -0.00 0.15 -0.55 8.40 8.14 3hijB1 ALA 208 HA 0.10 0.18 0.34 -0.75 4.34 4.20 3hijB1 ALA 208 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 3hijB1 SER 209 H 0.05 0.01 -0.58 -0.55 8.46 7.39 3hijB1 SER 209 HA 0.01 0.01 0.13 -0.75 4.49 3.89 3hijB1 SER 209 HB2 -0.06 0.15 -0.05 -0.04 3.95 3.95 3hijB1 SER 209 HB3 -0.02 -0.02 -0.08 -0.04 3.93 3.77 3hijB1 HIS 210 H 0.16 0.39 -0.55 -0.55 8.41 7.86 3hijB1 HIS 210 HA 0.12 0.10 0.43 -0.75 4.63 4.53 3hijB1 HIS 210 HB2 0.02 -0.00 -0.04 -0.04 3.26 3.20 3hijB1 HIS 210 HB3 0.05 0.04 -0.02 -0.04 3.20 3.22 3hijB1 HIS 210 HD2 0.02 0.07 -0.01 -0.04 6.97 7.01 3hijB1 HIS 210 HE1 -0.02 0.41 0.01 -0.04 7.75 8.10 3hijB1 VAL 211 H 0.12 0.40 -0.17 -0.55 8.24 8.04 3hijB1 VAL 211 HA 0.17 0.34 1.05 -0.75 4.13 4.93 3hijB1 VAL 211 HB 0.06 0.04 0.04 -0.04 2.12 2.22 3hijB1 VAL 211 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 3hijB1 VAL 211 HG23 0.05 -0.03 -0.06 -0.04 0.95 0.87 3hijB1 ILE 212 H 0.06 0.42 0.13 -0.55 8.25 8.30 3hijB1 ILE 212 HA 0.03 0.29 0.83 -0.75 4.18 4.58 3hijB1 ILE 212 HB 0.02 -0.13 0.17 -0.04 1.89 1.92 3hijB1 ILE 212 HG12 0.04 0.07 -0.07 -0.04 1.49 1.49 3hijB1 ILE 212 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.92 3hijB1 ILE 212 HG23 0.03 0.03 -0.17 -0.04 0.93 0.79 3hijB1 ILE 212 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 3hijB1 GLY 213 H 0.00 0.38 -0.10 -0.55 8.43 8.16 3hijB1 GLY 213 HA2 -0.01 -0.13 0.38 -0.51 4.01 3.74 3hijB1 GLY 213 HA3 -0.05 0.51 0.44 -0.51 4.01 4.40 3hijB1 ASN 214 H -0.03 0.16 -0.19 -0.55 8.53 7.93 3hijB1 ASN 214 HA -0.02 0.09 0.32 -0.75 4.76 4.39 3hijB1 ASN 214 HB2 -0.01 0.00 0.04 -0.04 2.88 2.87 3hijB1 ASN 214 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.70 3hijB1 ASN 214 HD21 -0.05 0.12 0.05 -0.04 7.03 7.11 3hijB1 ASN 214 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.68 3hijB1 GLU 215 H 0.01 0.16 -0.28 -0.55 8.60 7.94 3hijB1 GLU 215 HA 0.01 0.03 0.37 -0.75 4.29 3.95 3hijB1 GLU 215 HB2 0.02 0.10 0.11 -0.04 2.09 2.28 3hijB1 GLU 215 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3hijB1 GLU 215 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 3hijB1 GLU 215 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3hijB1 MET 216 H 0.01 0.50 -0.23 -0.55 8.47 8.20 3hijB1 MET 216 HA 0.03 -0.04 0.33 -0.75 4.52 4.09 3hijB1 MET 216 HB2 0.01 0.17 0.13 -0.04 2.15 2.42 3hijB1 MET 216 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 3hijB1 MET 216 HG2 0.03 -0.06 -0.04 -0.04 2.63 2.51 3hijB1 MET 216 HG3 0.02 0.26 -0.03 -0.04 2.56 2.77 3hijB1 MET 216 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 3hijB1 GLN 217 H 0.00 0.63 -0.05 -0.55 8.47 8.51 3hijB1 GLN 217 HA 0.02 -0.00 0.56 -0.75 4.36 4.18 3hijB1 GLN 217 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 3hijB1 GLN 217 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3hijB1 GLN 217 HG2 -0.01 0.04 0.09 -0.04 2.40 2.48 3hijB1 GLN 217 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 3hijB1 GLN 217 HE21 0.01 -0.19 0.05 -0.04 6.97 6.81 3hijB1 GLN 217 HE22 -0.01 0.44 0.14 -0.04 7.69 8.22 3hijB1 GLU 218 H 0.01 0.57 -0.12 -0.55 8.60 8.51 3hijB1 GLU 218 HA 0.01 0.02 0.42 -0.75 4.29 3.99 3hijB1 GLU 218 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 3hijB1 GLU 218 HB3 0.01 -0.07 -0.03 -0.04 1.99 1.86 3hijB1 GLU 218 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 3hijB1 GLU 218 HG3 0.01 0.25 0.04 -0.04 2.34 2.60 3hijB1 MET 219 H 0.03 0.78 -0.05 -0.55 8.47 8.68 3hijB1 MET 219 HA 0.06 -0.06 0.52 -0.75 4.52 4.29 3hijB1 MET 219 HB2 0.05 0.03 0.09 -0.04 2.15 2.27 3hijB1 MET 219 HB3 0.05 0.17 0.15 -0.04 2.03 2.35 3hijB1 MET 219 HG2 0.07 -0.05 -0.10 -0.04 2.63 2.51 3hijB1 MET 219 HG3 0.10 0.13 0.16 -0.04 2.56 2.90 3hijB1 MET 219 HE3 0.03 -0.02 -0.09 -0.04 2.10 1.99 3hijB1 ILE 220 H 0.04 0.65 -0.09 -0.55 8.25 8.31 3hijB1 ILE 220 HA 0.10 -0.01 0.39 -0.75 4.18 3.90 3hijB1 ILE 220 HB 0.04 0.10 0.18 -0.04 1.89 2.16 3hijB1 ILE 220 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.41 3hijB1 ILE 220 HG13 0.03 -0.00 0.01 -0.04 1.21 1.20 3hijB1 ILE 220 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.86 3hijB1 ILE 220 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 3hijB1 ALA 221 H 0.04 0.67 -0.04 -0.55 8.40 8.52 3hijB1 ALA 221 HA 0.02 0.03 0.45 -0.75 4.34 4.08 3hijB1 ALA 221 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3hijB1 ALA 222 H 0.03 0.82 -0.06 -0.55 8.40 8.64 3hijB1 ALA 222 HA -0.04 -0.02 0.47 -0.75 4.34 3.99 3hijB1 ALA 222 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3hijB1 PHE 223 H 0.16 0.68 -0.19 -0.55 8.34 8.43 3hijB1 PHE 223 HA -0.10 -0.09 0.28 -0.75 4.62 3.95 3hijB1 PHE 223 HB2 0.02 -0.07 0.10 -0.04 3.15 3.16 3hijB1 PHE 223 HB3 -0.00 0.20 0.20 -0.04 3.06 3.41 3hijB1 PHE 223 HD2 0.10 -0.00 -0.07 -0.04 7.28 7.26 3hijB1 PHE 223 HE2 0.13 0.03 -0.10 -0.04 7.38 7.39 3hijB1 PHE 223 HZ 0.08 0.03 -0.00 -0.04 7.32 7.39 3hijB1 GLN 224 H 0.07 0.68 0.01 -0.55 8.47 8.69 3hijB1 GLN 224 HA -0.23 0.03 0.38 -0.75 4.36 3.78 3hijB1 GLN 224 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 3hijB1 GLN 224 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 3hijB1 GLN 224 HG2 0.07 -0.01 0.03 -0.04 2.40 2.46 3hijB1 GLN 224 HG3 0.20 0.02 0.05 -0.04 2.39 2.62 3hijB1 GLN 224 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 3hijB1 GLN 224 HE22 0.07 0.05 -0.01 -0.04 7.69 7.75 3hijB1 ALA 225 H -0.16 0.36 -0.52 -0.55 8.40 7.54 3hijB1 ALA 225 HA -0.14 0.10 0.66 -0.75 4.34 4.22 3hijB1 ALA 225 HB3 -0.10 -0.02 0.11 -0.04 1.41 1.35 3hijB1 GLY 226 H -0.50 0.62 -0.27 -0.55 8.43 7.74 3hijB1 GLY 226 HA2 -1.28 0.03 0.33 -0.51 4.01 2.58 3hijB1 GLY 226 HA3 -0.50 0.05 0.52 -0.51 4.01 3.57 3hijB1 GLU 227 H -0.33 0.60 -0.15 -0.55 8.60 8.17 3hijB1 GLU 227 HA -0.17 0.08 0.72 -0.75 4.29 4.16 3hijB1 GLU 227 HB2 -0.10 0.07 0.21 -0.04 2.09 2.23 3hijB1 GLU 227 HB3 -0.06 -0.17 0.13 -0.04 1.99 1.85 3hijB1 GLU 227 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 3hijB1 GLU 227 HG3 -0.13 0.12 -0.13 -0.04 2.34 2.17 3hijB1 PHE 228 H -0.08 0.37 0.08 -0.55 8.34 8.15 3hijB1 PHE 228 HA 0.07 0.10 -0.02 -0.75 4.62 4.01 3hijB1 PHE 228 HB2 0.01 -0.02 0.12 -0.04 3.15 3.23 3hijB1 PHE 228 HB3 0.04 -0.01 -0.02 -0.04 3.06 3.04 3hijB1 PHE 228 HD2 0.06 -0.05 0.03 -0.04 7.28 7.29 3hijB1 PHE 228 HE2 -0.15 0.03 0.04 -0.04 7.38 7.25 3hijB1 PHE 228 HZ -0.16 0.04 0.03 -0.04 7.32 7.20 3hijB1 LYS 229 H 0.13 0.12 -0.03 -0.55 8.42 8.09 3hijB1 LYS 229 HA 0.10 0.09 0.39 -0.75 4.32 4.15 3hijB1 LYS 229 HB2 0.08 0.02 0.11 -0.04 1.87 2.05 3hijB1 LYS 229 HB3 0.05 0.02 0.05 -0.04 1.79 1.88 3hijB1 LYS 229 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 3hijB1 LYS 229 HG3 0.05 0.00 -0.01 -0.04 1.46 1.46 3hijB1 LYS 229 HD2 0.06 -0.00 0.02 -0.04 1.69 1.72 3hijB1 LYS 229 HD3 0.04 0.03 0.01 -0.04 1.68 1.73 3hijB1 LYS 229 HE2 0.07 -0.01 0.05 -0.04 2.99 3.06 3hijB1 LYS 229 HE3 0.05 0.04 0.01 -0.04 2.99 3.04 3hijB1 LYS 230 H 0.04 0.11 -0.30 -0.55 8.42 7.71 3hijB1 LYS 230 HA 0.04 0.05 0.46 -0.75 4.32 4.13 3hijB1 LYS 230 HB2 0.01 -0.02 0.05 -0.04 1.87 1.88 3hijB1 LYS 230 HB3 0.01 0.14 0.09 -0.04 1.79 1.98 3hijB1 LYS 230 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 3hijB1 LYS 230 HG3 0.03 0.00 -0.24 -0.04 1.46 1.21 3hijB1 LYS 230 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3hijB1 LYS 230 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3hijB1 LYS 230 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3hijB1 LYS 230 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 3hijB1 ALA 231 H 0.08 0.59 -0.09 -0.55 8.40 8.43 3hijB1 ALA 231 HA 0.10 0.03 0.46 -0.75 4.34 4.17 3hijB1 ALA 231 HB3 0.21 0.03 0.04 -0.04 1.41 1.64 3hijB1 GLN 232 H 0.12 0.42 -0.35 -0.55 8.47 8.12 3hijB1 GLN 232 HA 0.13 -0.01 0.20 -0.75 4.36 3.93 3hijB1 GLN 232 HB2 0.10 0.10 0.17 -0.04 2.15 2.48 3hijB1 GLN 232 HB3 0.09 -0.04 -0.01 -0.04 2.02 2.02 3hijB1 GLN 232 HG2 0.05 -0.04 0.00 -0.04 2.40 2.36 3hijB1 GLN 232 HG3 0.10 -0.01 -0.01 -0.04 2.39 2.43 3hijB1 GLN 232 HE21 0.02 -0.03 -0.07 -0.04 6.97 6.85 3hijB1 GLN 232 HE22 0.08 0.01 -0.04 -0.04 7.69 7.69 3hijB1 LYS 233 H 0.08 0.47 -0.04 -0.55 8.42 8.38 3hijB1 LYS 233 HA 0.06 0.02 0.48 -0.75 4.32 4.12 3hijB1 LYS 233 HB2 0.05 0.04 0.16 -0.04 1.87 2.08 3hijB1 LYS 233 HB3 0.05 0.09 0.17 -0.04 1.79 2.05 3hijB1 LYS 233 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 3hijB1 LYS 233 HG3 0.03 -0.02 0.06 -0.04 1.46 1.48 3hijB1 LYS 233 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 3hijB1 LYS 233 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 3hijB1 LYS 233 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 3hijB1 LYS 233 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 3hijB1 LEU 234 H 0.07 0.50 -0.17 -0.55 8.37 8.22 3hijB1 LEU 234 HA 0.03 0.04 0.55 -0.75 4.35 4.22 3hijB1 LEU 234 HB2 0.06 0.12 0.17 -0.04 1.64 1.95 3hijB1 LEU 234 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 3hijB1 LEU 234 HG 0.04 -0.02 0.01 -0.04 1.64 1.63 3hijB1 LEU 234 HD13 0.04 0.02 -0.09 -0.04 0.93 0.85 3hijB1 LEU 234 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 3hijB1 HIS 235 H 0.16 0.84 0.05 -0.55 8.41 8.91 3hijB1 HIS 235 HA 0.01 -0.05 0.52 -0.75 4.63 4.36 3hijB1 HIS 235 HB2 0.01 0.00 0.09 -0.04 3.26 3.32 3hijB1 HIS 235 HB3 0.02 0.16 0.20 -0.04 3.20 3.53 3hijB1 HIS 235 HD2 0.01 0.04 -0.07 -0.04 6.97 6.90 3hijB1 HIS 235 HE1 -0.02 0.27 0.15 -0.04 7.75 8.10 3hijB1 GLN 236 H 0.07 0.63 -0.16 -0.55 8.47 8.47 3hijB1 GLN 236 HA -0.14 -0.04 0.45 -0.75 4.36 3.88 3hijB1 GLN 236 HB2 0.02 0.21 0.21 -0.04 2.15 2.56 3hijB1 GLN 236 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 3hijB1 GLN 236 HG2 0.05 -0.08 0.05 -0.04 2.40 2.37 3hijB1 GLN 236 HG3 0.11 0.25 0.12 -0.04 2.39 2.83 3hijB1 GLN 236 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 3hijB1 GLN 236 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 3hijB1 LEU 237 H -0.01 0.39 -0.18 -0.55 8.37 8.03 3hijB1 LEU 237 HA -0.01 0.04 0.51 -0.75 4.35 4.13 3hijB1 LEU 237 HB2 0.01 0.04 0.17 -0.04 1.64 1.83 3hijB1 LEU 237 HB3 0.01 0.16 0.25 -0.04 1.64 2.02 3hijB1 LEU 237 HG 0.01 -0.08 -0.23 -0.04 1.64 1.30 3hijB1 LEU 237 HD13 0.01 0.00 0.06 -0.04 0.93 0.97 3hijB1 LEU 237 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 3hijB1 LEU 238 H -0.03 0.81 0.01 -0.55 8.37 8.61 3hijB1 LEU 238 HA -0.00 -0.04 0.37 -0.75 4.35 3.92 3hijB1 LEU 238 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 3hijB1 LEU 238 HB3 -0.07 0.15 0.21 -0.04 1.64 1.89 3hijB1 LEU 238 HG -0.01 -0.08 -0.31 -0.04 1.64 1.19 3hijB1 LEU 238 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 3hijB1 LEU 238 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 3hijB1 VAL 239 H -0.19 0.69 -0.17 -0.55 8.24 8.02 3hijB1 VAL 239 HA -0.08 -0.12 0.30 -0.75 4.13 3.49 3hijB1 VAL 239 HB -0.19 0.13 0.18 -0.04 2.12 2.20 3hijB1 VAL 239 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 3hijB1 VAL 239 HG23 -0.38 0.00 0.08 -0.04 0.95 0.61 3hijB1 ARG 240 H -0.05 0.57 -0.08 -0.55 8.46 8.34 3hijB1 ARG 240 HA -0.01 -0.03 0.35 -0.75 4.34 3.90 3hijB1 ARG 240 HB2 -0.02 0.31 0.25 -0.04 1.90 2.40 3hijB1 ARG 240 HB3 -0.00 0.06 0.08 -0.04 1.80 1.90 3hijB1 ARG 240 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 3hijB1 ARG 240 HG3 -0.00 -0.08 0.06 -0.04 1.67 1.61 3hijB1 ARG 240 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 3hijB1 ARG 240 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3hijB1 VAL 241 H 0.00 0.70 -0.05 -0.55 8.24 8.34 3hijB1 VAL 241 HA 0.02 0.04 0.48 -0.75 4.13 3.92 3hijB1 VAL 241 HB 0.02 0.04 0.09 -0.04 2.12 2.23 3hijB1 VAL 241 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 3hijB1 VAL 241 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 3hijB1 THR 242 H 0.03 0.73 -0.13 -0.55 8.28 8.36 3hijB1 THR 242 HA 0.16 -0.09 0.31 -0.75 4.39 4.01 3hijB1 THR 242 HB 0.04 0.17 0.18 -0.04 4.32 4.67 3hijB1 THR 242 HG23 0.11 -0.08 -0.04 -0.04 1.22 1.16 3hijB1 ASP 243 H 0.05 0.67 -0.09 -0.55 8.40 8.49 3hijB1 ASP 243 HA 0.11 -0.03 0.33 -0.75 4.63 4.29 3hijB1 ASP 243 HB2 0.03 0.18 0.17 -0.04 2.71 3.04 3hijB1 ASP 243 HB3 0.04 -0.04 -0.03 -0.04 2.70 2.63 3hijB1 SER 244 H 0.05 0.53 -0.15 -0.55 8.46 8.34 3hijB1 SER 244 HA 0.03 0.00 0.47 -0.75 4.49 4.24 3hijB1 SER 244 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 3hijB1 SER 244 HB3 0.02 0.05 0.15 -0.04 3.93 4.10 3hijB1 LEU 245 H 0.07 0.45 -0.42 -0.55 8.37 7.92 3hijB1 LEU 245 HA -0.12 -0.00 0.41 -0.75 4.35 3.89 3hijB1 LEU 245 HB2 0.05 0.19 0.14 -0.04 1.64 1.99 3hijB1 LEU 245 HB3 -0.35 -0.12 0.02 -0.04 1.64 1.15 3hijB1 LEU 245 HG -0.13 -0.12 -0.04 -0.04 1.64 1.30 3hijB1 LEU 245 HD13 -0.05 0.02 -0.18 -0.04 0.93 0.68 3hijB1 LEU 245 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 3hijB1 PHE 246 H 0.16 0.49 -0.38 -0.55 8.34 8.05 3hijB1 PHE 246 HA -0.00 0.19 0.90 -0.75 4.62 4.96 3hijB1 PHE 246 HB2 0.00 0.07 0.09 -0.04 3.15 3.28 3hijB1 PHE 246 HB3 0.01 -0.04 0.19 -0.04 3.06 3.17 3hijB1 PHE 246 HD2 0.01 0.20 0.00 -0.04 7.28 7.45 3hijB1 PHE 246 HE2 0.02 -0.09 0.02 -0.04 7.38 7.29 3hijB1 PHE 246 HZ 0.03 -0.06 0.02 -0.04 7.32 7.26 3hijB1 MET 247 H 0.02 0.29 -0.15 -0.55 8.47 8.09 3hijB1 MET 247 HA 0.06 0.11 0.60 -0.75 4.52 4.52 3hijB1 MET 247 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3hijB1 MET 247 HB3 0.02 -0.07 0.13 -0.04 2.03 2.06 3hijB1 MET 247 HG2 0.04 0.19 0.06 -0.04 2.63 2.88 3hijB1 MET 247 HG3 0.02 -0.05 0.02 -0.04 2.56 2.51 3hijB1 MET 247 HE3 0.02 -0.02 0.04 -0.04 2.10 2.10 3hijB1 ALA 248 H -0.02 0.24 -0.28 -0.55 8.40 7.81 3hijB1 ALA 248 HA 0.01 0.14 0.58 -0.75 4.34 4.32 3hijB1 ALA 248 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 3hijB1 PRO 249 HA 0.03 0.02 0.36 -0.51 4.44 4.34 3hijB1 PRO 249 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 3hijB1 PRO 249 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 3hijB1 PRO 249 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 3hijB1 PRO 249 HG3 0.01 0.05 0.09 -0.04 2.03 2.15 3hijB1 PRO 249 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 3hijB1 PRO 249 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 3hijB1 SER 250 H 0.01 0.08 0.25 -0.55 8.46 8.25 3hijB1 SER 250 HA -0.21 -0.01 0.53 -0.75 4.49 4.04 3hijB1 SER 250 HB2 -0.41 0.09 0.22 -0.04 3.95 3.81 3hijB1 SER 250 HB3 0.01 -0.03 0.11 -0.04 3.93 3.99 3hijB1 PRO 251 HA -0.20 0.01 0.41 -0.51 4.44 4.15 3hijB1 PRO 251 HB2 -0.17 -0.08 0.18 -0.04 2.28 2.18 3hijB1 PRO 251 HB3 -0.11 0.02 0.17 -0.04 2.02 2.06 3hijB1 PRO 251 HG2 -0.08 0.00 -0.10 -0.04 2.03 1.82 3hijB1 PRO 251 HG3 -0.07 0.26 0.12 -0.04 2.03 2.30 3hijB1 PRO 251 HD2 -0.03 0.06 0.21 -0.04 3.68 3.89 3hijB1 PRO 251 HD3 -0.02 0.15 0.29 -0.04 3.65 4.02 3hijB1 THR 252 H -0.08 0.48 0.14 -0.55 8.28 8.27 3hijB1 THR 252 HA -0.07 0.05 0.38 -0.75 4.39 3.99 3hijB1 THR 252 HB -0.05 0.03 0.02 -0.04 4.32 4.28 3hijB1 THR 252 HG23 -0.03 0.03 0.03 -0.04 1.22 1.20 3hijB1 PRO 253 HA -0.08 0.03 0.38 -0.51 4.44 4.26 3hijB1 PRO 253 HB2 -0.19 0.07 0.11 -0.04 2.28 2.23 3hijB1 PRO 253 HB3 -0.09 0.11 0.09 -0.04 2.02 2.09 3hijB1 PRO 253 HG2 -0.16 0.19 -0.16 -0.04 2.03 1.86 3hijB1 PRO 253 HG3 -0.08 -0.06 -0.06 -0.04 2.03 1.78 3hijB1 PRO 253 HD2 -0.20 -0.01 -0.11 -0.04 3.68 3.32 3hijB1 PRO 253 HD3 -0.10 0.23 -0.12 -0.04 3.65 3.61 3hijB1 VAL 254 H -0.20 0.16 -0.16 -0.55 8.24 7.48 3hijB1 VAL 254 HA -0.12 0.06 0.47 -0.75 4.13 3.79 3hijB1 VAL 254 HB -0.20 -0.03 0.08 -0.04 2.12 1.92 3hijB1 VAL 254 HG13 -0.31 0.01 0.04 -0.04 0.97 0.67 3hijB1 VAL 254 HG23 -0.17 0.03 -0.03 -0.04 0.95 0.74 3hijB1 LYS 255 H -0.17 0.62 -0.02 -0.55 8.42 8.30 3hijB1 LYS 255 HA -0.15 0.02 0.57 -0.75 4.32 4.01 3hijB1 LYS 255 HB2 -0.10 0.07 0.11 -0.04 1.87 1.90 3hijB1 LYS 255 HB3 -0.09 0.12 -0.03 -0.04 1.79 1.74 3hijB1 LYS 255 HG2 -0.17 -0.06 -0.04 -0.04 1.46 1.15 3hijB1 LYS 255 HG3 -0.17 -0.01 0.01 -0.04 1.46 1.24 3hijB1 LYS 255 HD2 -0.08 -0.12 -0.22 -0.04 1.69 1.23 3hijB1 LYS 255 HD3 -0.09 0.17 -0.23 -0.04 1.68 1.49 3hijB1 LYS 255 HE2 -0.26 -0.05 -0.21 -0.04 2.99 2.42 3hijB1 LYS 255 HE3 -0.23 -0.16 -0.06 -0.04 2.99 2.50 3hijB1 THR 256 H -0.09 0.54 -0.21 -0.55 8.28 7.97 3hijB1 THR 256 HA -0.05 0.01 0.53 -0.75 4.39 4.12 3hijB1 THR 256 HB -0.05 0.13 0.14 -0.04 4.32 4.49 3hijB1 THR 256 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 3hijB1 ALA 257 H -0.07 0.49 -0.10 -0.55 8.40 8.18 3hijB1 ALA 257 HA -0.03 0.01 0.41 -0.75 4.34 3.97 3hijB1 ALA 257 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 3hijB1 LEU 258 H -0.08 0.53 -0.15 -0.55 8.37 8.12 3hijB1 LEU 258 HA -0.07 0.06 0.45 -0.75 4.35 4.03 3hijB1 LEU 258 HB2 -0.10 0.03 0.21 -0.04 1.64 1.74 3hijB1 LEU 258 HB3 -0.11 0.21 0.07 -0.04 1.64 1.76 3hijB1 LEU 258 HG -0.05 -0.02 -0.01 -0.04 1.64 1.52 3hijB1 LEU 258 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.70 3hijB1 LEU 258 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 3hijB1 GLN 259 H -0.07 0.44 -0.20 -0.55 8.47 8.10 3hijB1 GLN 259 HA -0.06 -0.09 0.07 -0.75 4.36 3.53 3hijB1 GLN 259 HB2 -0.05 -0.01 0.15 -0.04 2.15 2.20 3hijB1 GLN 259 HB3 -0.04 0.16 0.15 -0.04 2.02 2.24 3hijB1 GLN 259 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.26 3hijB1 GLN 259 HG3 -0.03 -0.06 0.01 -0.04 2.39 2.27 3hijB1 GLN 259 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 3hijB1 GLN 259 HE22 -0.02 -0.05 -0.04 -0.04 7.69 7.53 3hijB1 MET 260 H -0.04 0.50 -0.25 -0.55 8.47 8.13 3hijB1 MET 260 HA -0.02 -0.04 0.28 -0.75 4.52 3.98 3hijB1 MET 260 HB2 -0.02 0.13 0.16 -0.04 2.15 2.37 3hijB1 MET 260 HB3 -0.02 -0.03 0.01 -0.04 2.03 1.95 3hijB1 MET 260 HG2 -0.02 -0.07 0.02 -0.04 2.63 2.52 3hijB1 MET 260 HG3 -0.03 0.07 0.04 -0.04 2.56 2.61 3hijB1 MET 260 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 3hijB1 VAL 261 H -0.04 0.43 -0.34 -0.55 8.24 7.74 3hijB1 VAL 261 HA -0.02 0.13 0.79 -0.75 4.13 4.28 3hijB1 VAL 261 HB -0.00 -0.05 0.22 -0.04 2.12 2.25 3hijB1 VAL 261 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 3hijB1 VAL 261 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 3hijB1 GLY 262 H -0.05 0.44 -0.45 -0.55 8.43 7.83 3hijB1 GLY 262 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.69 3hijB1 GLY 262 HA3 -0.04 0.06 0.42 -0.51 4.01 3.93 3hijB1 LEU 263 H -0.11 0.71 -0.14 -0.55 8.37 8.28 3hijB1 LEU 263 HA -0.11 0.11 0.83 -0.75 4.35 4.43 3hijB1 LEU 263 HB2 -0.33 0.08 -0.16 -0.04 1.64 1.20 3hijB1 LEU 263 HB3 -0.25 -0.07 0.05 -0.04 1.64 1.34 3hijB1 LEU 263 HG -0.27 0.04 -0.07 -0.04 1.64 1.30 3hijB1 LEU 263 HD13 -0.59 -0.00 -0.07 -0.04 0.93 0.23 3hijB1 LEU 263 HD23 -0.10 -0.03 -0.16 -0.04 0.89 0.56 3hijB1 ASP 264 H -0.06 0.18 -0.05 -0.55 8.40 7.92 3hijB1 ASP 264 HA -0.06 0.05 0.36 -0.75 4.63 4.23 3hijB1 ASP 264 HB2 -0.04 0.07 0.06 -0.04 2.71 2.77 3hijB1 ASP 264 HB3 -0.03 -0.01 0.14 -0.04 2.70 2.76 3hijB1 VAL 265 H -0.07 0.26 0.21 -0.55 8.24 8.09 3hijB1 VAL 265 HA -0.07 0.10 0.79 -0.75 4.13 4.19 3hijB1 VAL 265 HB -0.13 -0.08 0.09 -0.04 2.12 1.96 3hijB1 VAL 265 HG13 -0.08 0.03 -0.23 -0.04 0.97 0.66 3hijB1 VAL 265 HG23 -0.12 0.04 0.02 -0.04 0.95 0.86 3hijB1 GLY 266 H -0.04 -0.05 -0.09 -0.55 8.43 7.71 3hijB1 GLY 266 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.69 3hijB1 GLY 266 HA3 0.02 0.40 0.45 -0.51 4.01 4.36 3hijB1 SER 267 H 0.08 0.11 0.00 -0.55 8.46 8.10 3hijB1 SER 267 HA 0.01 0.16 0.65 -0.75 4.49 4.55 3hijB1 SER 267 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.81 3hijB1 SER 267 HB3 0.03 0.07 0.04 -0.04 3.93 4.04 3hijB1 VAL 268 H 0.04 0.20 0.09 -0.55 8.24 8.03 3hijB1 VAL 268 HA 0.26 0.23 0.66 -0.75 4.13 4.53 3hijB1 VAL 268 HB 0.05 0.07 -0.09 -0.04 2.12 2.10 3hijB1 VAL 268 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 3hijB1 VAL 268 HG23 0.00 0.02 -0.47 -0.04 0.95 0.47 3hijB1 ARG 269 H 0.10 0.15 0.12 -0.55 8.46 8.28 3hijB1 ARG 269 HA -0.09 0.10 0.79 -0.75 4.34 4.38 3hijB1 ARG 269 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.85 3hijB1 ARG 269 HB3 -0.12 0.09 0.06 -0.04 1.80 1.79 3hijB1 ARG 269 HG2 -0.41 -0.01 0.01 -0.04 1.67 1.22 3hijB1 ARG 269 HG3 -0.68 -0.05 -0.08 -0.04 1.67 0.82 3hijB1 ARG 269 HD2 -0.34 -0.03 -0.05 -0.04 3.22 2.77 3hijB1 ARG 269 HD3 -0.27 0.05 0.04 -0.04 3.22 3.00 3hijB1 LEU 270 H -0.06 0.08 0.16 -0.55 8.37 8.01 3hijB1 LEU 270 HA -0.02 0.13 0.40 -0.75 4.35 4.11 3hijB1 LEU 270 HB2 -0.04 -0.03 0.13 -0.04 1.64 1.66 3hijB1 LEU 270 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.54 3hijB1 LEU 270 HG -0.03 0.03 0.08 -0.04 1.64 1.68 3hijB1 LEU 270 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3hijB1 LEU 270 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3hijB1 PRO 271 HA -0.02 0.02 0.24 -0.51 4.44 4.17 3hijB1 PRO 271 HB2 -0.02 0.01 0.12 -0.04 2.28 2.34 3hijB1 PRO 271 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 3hijB1 PRO 271 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 3hijB1 PRO 271 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 3hijB1 PRO 271 HD2 -0.03 0.09 0.09 -0.04 3.68 3.79 3hijB1 PRO 271 HD3 -0.03 0.10 0.34 -0.04 3.65 4.02 3hijB1 LEU 272 H -0.01 0.47 0.26 -0.55 8.37 8.53 3hijB1 LEU 272 HA -0.01 0.08 0.70 -0.75 4.35 4.36 3hijB1 LEU 272 HB2 0.01 0.02 -0.09 -0.04 1.64 1.53 3hijB1 LEU 272 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3hijB1 LEU 272 HG -0.00 0.03 0.04 -0.04 1.64 1.67 3hijB1 LEU 272 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3hijB1 LEU 272 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 3hijB1 LEU 273 H -0.01 0.19 0.13 -0.55 8.37 8.13 3hijB1 LEU 273 HA -0.01 0.19 0.75 -0.75 4.35 4.52 3hijB1 LEU 273 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 3hijB1 LEU 273 HB3 -0.01 0.11 -0.00 -0.04 1.64 1.69 3hijB1 LEU 273 HG -0.01 0.05 -0.33 -0.04 1.64 1.31 3hijB1 LEU 273 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3hijB1 LEU 273 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 3hijB1 PRO 274 HA -0.02 0.01 0.51 -0.51 4.44 4.44 3hijB1 PRO 274 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 3hijB1 PRO 274 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 3hijB1 PRO 274 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 3hijB1 PRO 274 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3hijB1 PRO 274 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 3hijB1 PRO 274 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 3hijB1 LEU 275 H -0.02 0.08 0.09 -0.55 8.37 7.98 3hijB1 LEU 275 HA -0.02 0.04 0.46 -0.75 4.35 4.07 3hijB1 LEU 275 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.64 3hijB1 LEU 275 HB3 -0.02 0.08 -0.13 -0.04 1.64 1.53 3hijB1 LEU 275 HG -0.02 -0.05 -0.09 -0.04 1.64 1.43 3hijB1 LEU 275 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 3hijB1 LEU 275 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 3hijB1 THR 276 H -0.01 0.08 0.15 -0.55 8.28 7.95 3hijB1 THR 276 HA -0.01 0.20 0.62 -0.75 4.39 4.45 3hijB1 THR 276 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 3hijB1 THR 276 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 3hijB1 GLU 277 H -0.01 0.20 0.13 -0.55 8.60 8.38 3hijB1 GLU 277 HA -0.01 0.14 0.41 -0.75 4.29 4.07 3hijB1 GLU 277 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 3hijB1 GLU 277 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 3hijB1 GLU 277 HG2 -0.01 0.04 0.00 -0.04 2.34 2.34 3hijB1 GLU 277 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.14 3hijB1 GLU 278 H -0.01 0.10 -0.16 -0.55 8.60 7.98 3hijB1 GLU 278 HA -0.00 0.10 0.33 -0.75 4.29 3.96 3hijB1 GLU 278 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 3hijB1 GLU 278 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 3hijB1 GLU 278 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 3hijB1 GLU 278 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 3hijB1 GLU 279 H -0.01 0.03 -0.28 -0.55 8.60 7.80 3hijB1 GLU 279 HA -0.01 0.09 0.49 -0.75 4.29 4.12 3hijB1 GLU 279 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 3hijB1 GLU 279 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 3hijB1 GLU 279 HG2 -0.00 0.10 0.02 -0.04 2.34 2.42 3hijB1 GLU 279 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.24 3hijB1 ARG 280 H -0.01 0.49 -0.33 -0.55 8.46 8.06 3hijB1 ARG 280 HA -0.02 0.03 0.36 -0.75 4.34 3.95 3hijB1 ARG 280 HB2 -0.01 0.07 -0.01 -0.04 1.90 1.90 3hijB1 ARG 280 HB3 -0.01 0.17 0.15 -0.04 1.80 2.07 3hijB1 ARG 280 HG2 -0.01 0.00 -0.15 -0.04 1.67 1.47 3hijB1 ARG 280 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.60 3hijB1 ARG 280 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 3hijB1 ARG 280 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.10 3hijB1 VAL 281 H -0.01 0.46 -0.15 -0.55 8.24 8.00 3hijB1 VAL 281 HA -0.01 0.03 0.35 -0.75 4.13 3.75 3hijB1 VAL 281 HB -0.00 0.05 0.17 -0.04 2.12 2.29 3hijB1 VAL 281 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 3hijB1 VAL 281 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 3hijB1 THR 282 H -0.01 0.46 -0.20 -0.55 8.28 7.99 3hijB1 THR 282 HA -0.00 0.02 0.39 -0.75 4.39 4.05 3hijB1 THR 282 HB -0.00 0.09 0.13 -0.04 4.32 4.50 3hijB1 THR 282 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 3hijB1 LEU 283 H -0.01 0.62 -0.07 -0.55 8.37 8.36 3hijB1 LEU 283 HA -0.01 0.02 0.56 -0.75 4.35 4.17 3hijB1 LEU 283 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 3hijB1 LEU 283 HB3 -0.02 0.06 0.15 -0.04 1.64 1.79 3hijB1 LEU 283 HG -0.02 0.01 -0.25 -0.04 1.64 1.33 3hijB1 LEU 283 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 3hijB1 LEU 283 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 3hijB1 GLN 284 H -0.01 0.74 -0.07 -0.55 8.47 8.58 3hijB1 GLN 284 HA -0.01 -0.00 0.36 -0.75 4.36 3.96 3hijB1 GLN 284 HB2 -0.01 0.00 0.10 -0.04 2.15 2.20 3hijB1 GLN 284 HB3 -0.01 0.08 0.17 -0.04 2.02 2.23 3hijB1 GLN 284 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.29 3hijB1 GLN 284 HG3 -0.00 -0.01 -0.16 -0.04 2.39 2.18 3hijB1 GLN 284 HE21 -0.01 0.08 -0.00 -0.04 6.97 7.01 3hijB1 GLN 284 HE22 -0.00 -0.08 0.09 -0.04 7.69 7.65 3hijB1 SER 285 H -0.00 0.44 -0.28 -0.55 8.46 8.08 3hijB1 SER 285 HA -0.00 0.03 0.44 -0.75 4.49 4.20 3hijB1 SER 285 HB2 0.00 0.09 0.13 -0.04 3.95 4.13 3hijB1 SER 285 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 3hijB1 VAL 286 H 0.00 0.39 -0.06 -0.55 8.24 8.02 3hijB1 VAL 286 HA 0.00 0.02 0.51 -0.75 4.13 3.91 3hijB1 VAL 286 HB 0.00 0.07 0.14 -0.04 2.12 2.29 3hijB1 VAL 286 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3hijB1 VAL 286 HG23 0.01 0.04 0.08 -0.04 0.95 1.03 3hijB1 MET 287 H -0.00 0.58 -0.15 -0.55 8.47 8.35 3hijB1 MET 287 HA 0.01 -0.01 0.35 -0.75 4.52 4.11 3hijB1 MET 287 HB2 -0.00 0.10 0.13 -0.04 2.15 2.33 3hijB1 MET 287 HB3 0.00 0.00 0.00 -0.04 2.03 2.00 3hijB1 MET 287 HG2 -0.01 0.13 -0.03 -0.04 2.63 2.68 3hijB1 MET 287 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.42 3hijB1 MET 287 HE3 0.01 0.03 -0.02 -0.04 2.10 2.08 3hijB1 GLN 288 H 0.00 0.56 -0.11 -0.55 8.47 8.37 3hijB1 GLN 288 HA 0.00 0.05 0.49 -0.75 4.36 4.15 3hijB1 GLN 288 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 3hijB1 GLN 288 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 3hijB1 GLN 288 HG2 0.00 -0.05 0.05 -0.04 2.40 2.36 3hijB1 GLN 288 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 3hijB1 GLN 288 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.83 3hijB1 GLN 288 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3hijB1 SER 289 H 0.01 0.32 -0.48 -0.55 8.46 7.76 3hijB1 SER 289 HA 0.01 0.02 0.53 -0.75 4.49 4.29 3hijB1 SER 289 HB2 0.01 -0.13 0.11 -0.04 3.95 3.89 3hijB1 SER 289 HB3 0.01 0.08 0.12 -0.04 3.93 4.09 3hijB1 ILE 290 H 0.01 0.41 -0.37 -0.55 8.25 7.76 3hijB1 ILE 290 HA 0.01 0.01 0.71 -0.75 4.18 4.15 3hijB1 ILE 290 HB 0.02 0.14 0.13 -0.04 1.89 2.13 3hijB1 ILE 290 HG12 0.02 -0.11 0.00 -0.04 1.49 1.36 3hijB1 ILE 290 HG13 0.01 0.13 0.04 -0.04 1.21 1.35 3hijB1 ILE 290 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 3hijB1 ILE 290 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.84 3hijB1 PRO 291 HA 0.01 -0.00 0.38 -0.51 4.44 4.32 3hijB1 PRO 291 HB2 0.01 -0.03 0.05 -0.04 2.28 2.28 3hijB1 PRO 291 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3hijB1 PRO 291 HG2 0.01 -0.05 0.09 -0.04 2.03 2.04 3hijB1 PRO 291 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 3hijB1 PRO 291 HD2 0.01 -0.02 0.24 -0.04 3.68 3.87 3hijB1 PRO 291 HD3 0.01 0.34 0.33 -0.04 3.65 4.30 3hijB1 ARG 292 H 0.01 0.05 0.10 -0.55 8.46 8.07 3hijB1 ARG 292 HA 0.01 0.26 0.72 -0.75 4.34 4.58 3hijB1 ARG 292 HB2 0.01 -0.03 0.11 -0.04 1.90 1.94 3hijB1 ARG 292 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 3hijB1 ARG 292 HG2 0.01 0.22 -0.06 -0.04 1.67 1.81 3hijB1 ARG 292 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 3hijB1 ARG 292 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.12 3hijB1 ARG 292 HD3 0.02 0.13 -0.23 -0.04 3.22 3.09