============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 12 0.840 44.112 57.889 43.210 -99.200 -91.000 TYR 16 0.840 30.410 66.380 38.228 -99.200 -91.000 PHE 31 1.000 24.497 62.801 37.795 -99.200 -91.000 HIS 39 0.900 33.609 62.640 43.691 -99.200 -91.000 PHE 43 1.000 21.630 68.981 38.601 -99.200 -91.000 PHE 67 1.000 27.102 60.618 44.969 -99.200 -91.000 TYR 68 0.840 21.738 61.174 43.533 -99.200 -91.000 TYR 78 0.840 18.690 70.457 32.238 -99.200 -91.000 PHE 80 1.000 27.305 68.163 35.552 -99.200 -91.000 TYR 81 0.840 28.708 74.114 41.638 -99.200 -91.000 HIS 85 0.900 36.342 66.204 44.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxmA18 ALA 1 HA -0.01 -0.08 0.21 -0.75 4.34 3.71 2jxmA18 ALA 1 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 2jxmA18 SER 2 H -0.01 0.04 0.12 -0.55 8.46 8.07 2jxmA18 SER 2 HA -0.02 0.01 0.58 -0.75 4.49 4.30 2jxmA18 SER 2 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 2jxmA18 SER 2 HB3 -0.01 0.03 0.05 -0.04 3.93 3.95 2jxmA18 VAL 3 H -0.05 0.42 0.41 -0.55 8.24 8.47 2jxmA18 VAL 3 HA -0.05 0.17 0.91 -0.75 4.13 4.40 2jxmA18 VAL 3 HB -0.09 -0.04 0.21 -0.04 2.12 2.16 2jxmA18 VAL 3 HG13 -0.04 0.07 -0.05 -0.04 0.97 0.91 2jxmA18 VAL 3 HG23 -0.09 0.08 0.14 -0.04 0.95 1.04 2jxmA18 GLN 4 H -0.11 0.28 0.24 -0.55 8.47 8.34 2jxmA18 GLN 4 HA -0.22 0.07 0.73 -0.75 4.36 4.19 2jxmA18 GLN 4 HB2 -0.10 -0.00 -0.19 -0.04 2.15 1.82 2jxmA18 GLN 4 HB3 -0.07 0.02 -0.14 -0.04 2.02 1.79 2jxmA18 GLN 4 HG2 -0.06 -0.06 -0.10 -0.04 2.40 2.14 2jxmA18 GLN 4 HG3 -0.07 0.04 -0.03 -0.04 2.39 2.29 2jxmA18 GLN 4 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2jxmA18 GLN 4 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 2jxmA18 ILE 5 H -0.43 0.39 -0.10 -0.55 8.25 7.56 2jxmA18 ILE 5 HA -0.21 0.30 1.02 -0.75 4.18 4.54 2jxmA18 ILE 5 HB -1.88 0.11 0.20 -0.04 1.89 0.27 2jxmA18 ILE 5 HG12 -0.61 -0.06 -0.35 -0.04 1.49 0.42 2jxmA18 ILE 5 HG13 -0.87 -0.07 -0.17 -0.04 1.21 0.05 2jxmA18 ILE 5 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 2jxmA18 ILE 5 HD13 -0.09 0.02 -0.20 -0.04 0.88 0.56 2jxmA18 LYS 6 H -0.04 1.02 0.39 -0.55 8.42 9.24 2jxmA18 LYS 6 HA -0.03 0.19 0.89 -0.75 4.32 4.61 2jxmA18 LYS 6 HB2 -0.03 0.10 0.11 -0.04 1.87 2.01 2jxmA18 LYS 6 HB3 -0.03 0.05 -0.03 -0.04 1.79 1.73 2jxmA18 LYS 6 HG2 -0.04 -0.01 -0.15 -0.04 1.46 1.22 2jxmA18 LYS 6 HG3 -0.04 -0.07 -0.18 -0.04 1.46 1.14 2jxmA18 LYS 6 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.55 2jxmA18 LYS 6 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 2jxmA18 LYS 6 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.86 2jxmA18 LYS 6 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.79 2jxmA18 MET 7 H -0.09 0.45 0.34 -0.55 8.47 8.63 2jxmA18 MET 7 HA -0.15 0.15 0.84 -0.75 4.52 4.60 2jxmA18 MET 7 HB2 -0.50 -0.10 0.27 -0.04 2.15 1.78 2jxmA18 MET 7 HB3 -0.77 0.04 0.02 -0.04 2.03 1.28 2jxmA18 MET 7 HG2 -0.03 -0.03 -0.09 -0.04 2.63 2.44 2jxmA18 MET 7 HG3 0.20 0.03 -0.33 -0.04 2.56 2.41 2jxmA18 MET 7 HE3 -0.75 -0.04 -0.17 -0.04 2.10 1.11 2jxmA18 GLY 8 H -0.12 0.73 0.19 -0.55 8.43 8.69 2jxmA18 GLY 8 HA2 -0.12 -0.06 0.53 -0.51 4.01 3.86 2jxmA18 GLY 8 HA3 -0.14 0.11 0.83 -0.51 4.01 4.30 2jxmA18 THR 9 H -0.06 0.68 0.21 -0.55 8.28 8.56 2jxmA18 THR 9 HA -0.03 0.21 0.86 -0.75 4.39 4.69 2jxmA18 THR 9 HB 0.00 -0.23 0.04 -0.04 4.32 4.09 2jxmA18 THR 9 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2jxmA18 ASP 10 H -0.00 0.22 0.13 -0.55 8.40 8.20 2jxmA18 ASP 10 HA 0.02 0.13 0.35 -0.75 4.63 4.37 2jxmA18 ASP 10 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 2jxmA18 ASP 10 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2jxmA18 LYS 11 H 0.03 -0.03 -0.69 -0.55 8.42 7.18 2jxmA18 LYS 11 HA 0.08 0.21 0.65 -0.75 4.32 4.51 2jxmA18 LYS 11 HB2 0.03 -0.06 0.05 -0.04 1.87 1.84 2jxmA18 LYS 11 HB3 0.04 0.05 0.15 -0.04 1.79 1.99 2jxmA18 LYS 11 HG2 0.03 0.04 0.03 -0.04 1.46 1.52 2jxmA18 LYS 11 HG3 0.03 -0.00 -0.05 -0.04 1.46 1.40 2jxmA18 LYS 11 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 2jxmA18 LYS 11 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2jxmA18 LYS 11 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2jxmA18 LYS 11 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2jxmA18 TYR 12 H 0.18 0.28 -0.87 -0.55 8.29 7.33 2jxmA18 TYR 12 HA -0.01 0.00 0.20 -0.75 4.56 3.99 2jxmA18 TYR 12 HB2 -0.01 -0.02 -0.37 -0.04 3.06 2.61 2jxmA18 TYR 12 HB3 -0.01 0.03 0.17 -0.04 2.98 3.13 2jxmA18 TYR 12 HD2 -0.00 0.06 0.04 -0.04 7.15 7.21 2jxmA18 TYR 12 HE2 0.00 0.00 0.03 -0.04 6.85 6.84 2jxmA18 ALA 13 H 0.02 -0.08 -0.90 -0.55 8.40 6.90 2jxmA18 ALA 13 HA -0.00 0.28 0.88 -0.75 4.34 4.74 2jxmA18 ALA 13 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 2jxmA18 PRO 14 HA -0.18 0.01 0.49 -0.51 4.44 4.24 2jxmA18 PRO 14 HB2 -0.77 -0.04 0.09 -0.04 2.28 1.51 2jxmA18 PRO 14 HB3 -0.71 0.20 0.11 -0.04 2.02 1.58 2jxmA18 PRO 14 HG2 -0.11 -0.02 0.12 -0.04 2.03 1.98 2jxmA18 PRO 14 HG3 -0.16 0.04 0.11 -0.04 2.03 1.98 2jxmA18 PRO 14 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 2jxmA18 PRO 14 HD3 -0.06 0.30 0.22 -0.04 3.65 4.07 2jxmA18 LEU 15 H -0.12 0.17 0.32 -0.55 8.37 8.19 2jxmA18 LEU 15 HA -0.10 0.06 0.62 -0.75 4.35 4.18 2jxmA18 LEU 15 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 2jxmA18 LEU 15 HB3 -0.03 0.15 -0.29 -0.04 1.64 1.42 2jxmA18 LEU 15 HG -0.04 -0.10 -0.07 -0.04 1.64 1.39 2jxmA18 LEU 15 HD13 0.01 -0.02 -0.41 -0.04 0.93 0.48 2jxmA18 LEU 15 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 2jxmA18 TYR 16 H 0.05 0.13 0.02 -0.55 8.29 7.94 2jxmA18 TYR 16 HA 0.04 0.15 0.54 -0.75 4.56 4.53 2jxmA18 TYR 16 HB2 -0.01 0.05 -0.28 -0.04 3.06 2.78 2jxmA18 TYR 16 HB3 0.15 0.08 -0.30 -0.04 2.98 2.88 2jxmA18 TYR 16 HD2 0.02 0.02 -0.39 -0.04 7.15 6.77 2jxmA18 TYR 16 HE2 0.11 -0.09 -0.23 -0.04 6.85 6.60 2jxmA18 GLU 17 H 0.14 0.94 0.36 -0.55 8.60 9.49 2jxmA18 GLU 17 HA 0.06 -0.14 0.74 -0.75 4.29 4.19 2jxmA18 GLU 17 HB2 0.02 0.03 -0.19 -0.04 2.09 1.91 2jxmA18 GLU 17 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 2jxmA18 GLU 17 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2jxmA18 GLU 17 HG3 0.02 -0.10 0.13 -0.04 2.34 2.35 2jxmA18 PRO 18 HA 0.02 -0.02 0.49 -0.51 4.44 4.42 2jxmA18 PRO 18 HB2 0.01 0.15 0.14 -0.04 2.28 2.54 2jxmA18 PRO 18 HB3 0.00 -0.03 0.18 -0.04 2.02 2.13 2jxmA18 PRO 18 HG2 -0.01 0.17 0.23 -0.04 2.03 2.38 2jxmA18 PRO 18 HG3 -0.02 -0.02 0.19 -0.04 2.03 2.14 2jxmA18 PRO 18 HD2 -0.05 0.12 0.32 -0.04 3.68 4.02 2jxmA18 PRO 18 HD3 -0.04 0.11 0.42 -0.04 3.65 4.09 2jxmA18 LYS 19 H 0.03 0.06 0.25 -0.55 8.42 8.21 2jxmA18 LYS 19 HA 0.07 0.27 0.48 -0.75 4.32 4.38 2jxmA18 LYS 19 HB2 0.02 -0.05 0.24 -0.04 1.87 2.05 2jxmA18 LYS 19 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2jxmA18 LYS 19 HG2 0.01 0.03 0.20 -0.04 1.46 1.65 2jxmA18 LYS 19 HG3 0.03 0.07 0.20 -0.04 1.46 1.71 2jxmA18 LYS 19 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 2jxmA18 LYS 19 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2jxmA18 LYS 19 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2jxmA18 LYS 19 HE3 0.00 0.04 0.05 -0.04 2.99 3.05 2jxmA18 ALA 20 H 0.03 -0.01 -0.38 -0.55 8.40 7.49 2jxmA18 ALA 20 HA 0.06 0.13 0.97 -0.75 4.34 4.74 2jxmA18 ALA 20 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 2jxmA18 LEU 21 H 0.07 0.24 0.13 -0.55 8.37 8.26 2jxmA18 LEU 21 HA 0.00 0.08 0.78 -0.75 4.35 4.46 2jxmA18 LEU 21 HB2 -0.03 0.12 -0.01 -0.04 1.64 1.68 2jxmA18 LEU 21 HB3 0.02 0.20 0.12 -0.04 1.64 1.94 2jxmA18 LEU 21 HG -0.04 -0.11 -0.27 -0.04 1.64 1.18 2jxmA18 LEU 21 HD13 -0.05 -0.05 0.11 -0.04 0.93 0.90 2jxmA18 LEU 21 HD23 -0.16 -0.02 -0.13 -0.04 0.89 0.54 2jxmA18 SER 22 H -0.00 0.28 0.22 -0.55 8.46 8.41 2jxmA18 SER 22 HA 0.02 0.01 1.05 -0.75 4.49 4.82 2jxmA18 SER 22 HB2 0.02 -0.03 -0.10 -0.04 3.95 3.80 2jxmA18 SER 22 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2jxmA18 ILE 23 H 0.01 0.40 0.26 -0.55 8.25 8.36 2jxmA18 ILE 23 HA -0.01 0.18 0.57 -0.75 4.18 4.16 2jxmA18 ILE 23 HB -0.03 -0.06 0.17 -0.04 1.89 1.92 2jxmA18 ILE 23 HG12 -0.05 0.03 -0.19 -0.04 1.49 1.23 2jxmA18 ILE 23 HG13 -0.04 -0.12 -0.22 -0.04 1.21 0.80 2jxmA18 ILE 23 HG23 -0.04 -0.00 -0.28 -0.04 0.93 0.57 2jxmA18 ILE 23 HD13 -0.08 -0.03 -0.29 -0.04 0.88 0.44 2jxmA18 SER 24 H -0.01 0.27 0.16 -0.55 8.46 8.33 2jxmA18 SER 24 HA 0.01 -0.08 0.74 -0.75 4.49 4.40 2jxmA18 SER 24 HB2 -0.00 0.08 -0.09 -0.04 3.95 3.89 2jxmA18 SER 24 HB3 0.00 0.07 0.02 -0.04 3.93 3.99 2jxmA18 ALA 25 H 0.01 0.18 -0.04 -0.55 8.40 8.01 2jxmA18 ALA 25 HA -0.00 -0.03 0.35 -0.75 4.34 3.91 2jxmA18 ALA 25 HB3 0.02 0.22 0.19 -0.04 1.41 1.80 2jxmA18 GLY 26 H -0.02 0.27 0.33 -0.55 8.43 8.47 2jxmA18 GLY 26 HA2 -0.01 0.01 0.43 -0.51 4.01 3.93 2jxmA18 GLY 26 HA3 -0.01 0.12 0.88 -0.51 4.01 4.49 2jxmA18 ASP 27 H -0.02 0.51 0.22 -0.55 8.40 8.56 2jxmA18 ASP 27 HA -0.01 0.08 0.54 -0.75 4.63 4.48 2jxmA18 ASP 27 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 2jxmA18 ASP 27 HB3 -0.03 0.10 0.10 -0.04 2.70 2.84 2jxmA18 THR 28 H -0.02 0.17 0.16 -0.55 8.28 8.05 2jxmA18 THR 28 HA -0.01 0.20 0.99 -0.75 4.39 4.81 2jxmA18 THR 28 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 2jxmA18 THR 28 HG23 0.03 -0.03 -0.28 -0.04 1.22 0.90 2jxmA18 VAL 29 H 0.03 0.66 0.22 -0.55 8.24 8.59 2jxmA18 VAL 29 HA -0.11 0.13 0.82 -0.75 4.13 4.22 2jxmA18 VAL 29 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 2jxmA18 VAL 29 HG13 -0.42 0.00 -0.21 -0.04 0.97 0.31 2jxmA18 VAL 29 HG23 -0.09 -0.02 -0.38 -0.04 0.95 0.41 2jxmA18 GLU 30 H -0.11 0.71 0.20 -0.55 8.60 8.85 2jxmA18 GLU 30 HA 0.15 0.09 0.72 -0.75 4.29 4.50 2jxmA18 GLU 30 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2jxmA18 GLU 30 HB3 -0.06 -0.06 0.09 -0.04 1.99 1.92 2jxmA18 GLU 30 HG2 0.04 -0.01 -0.11 -0.04 2.34 2.21 2jxmA18 GLU 30 HG3 0.10 0.02 -0.17 -0.04 2.34 2.25 2jxmA18 PHE 31 H 0.14 0.29 0.16 -0.55 8.34 8.38 2jxmA18 PHE 31 HA -0.09 0.26 0.94 -0.75 4.62 4.97 2jxmA18 PHE 31 HB2 -0.29 0.07 0.19 -0.04 3.15 3.09 2jxmA18 PHE 31 HB3 -0.32 -0.04 0.00 -0.04 3.06 2.66 2jxmA18 PHE 31 HD2 -0.14 0.02 -0.16 -0.04 7.28 6.96 2jxmA18 PHE 31 HE2 -0.44 0.01 -0.12 -0.04 7.38 6.78 2jxmA18 PHE 31 HZ -0.56 -0.06 -0.17 -0.04 7.32 6.49 2jxmA18 VAL 32 H 0.00 0.79 0.27 -0.55 8.24 8.75 2jxmA18 VAL 32 HA 0.12 -0.08 0.95 -0.75 4.13 4.37 2jxmA18 VAL 32 HB 0.01 -0.04 -0.13 -0.04 2.12 1.92 2jxmA18 VAL 32 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2jxmA18 VAL 32 HG23 0.01 -0.02 0.10 -0.04 0.95 1.00 2jxmA18 MET 33 H 0.07 0.10 0.03 -0.55 8.47 8.13 2jxmA18 MET 33 HA -0.10 0.12 0.86 -0.75 4.52 4.65 2jxmA18 MET 33 HB2 0.12 -0.10 0.07 -0.04 2.15 2.20 2jxmA18 MET 33 HB3 0.03 0.04 -0.03 -0.04 2.03 2.03 2jxmA18 MET 33 HG2 0.04 0.12 -0.14 -0.04 2.63 2.61 2jxmA18 MET 33 HG3 0.12 -0.04 -0.05 -0.04 2.56 2.55 2jxmA18 MET 33 HE3 0.12 -0.00 -0.12 -0.04 2.10 2.05 2jxmA18 ASN 34 H -0.18 0.40 0.19 -0.55 8.53 8.38 2jxmA18 ASN 34 HA -0.06 0.06 0.45 -0.75 4.76 4.46 2jxmA18 ASN 34 HB2 -0.12 0.08 -0.19 -0.04 2.88 2.60 2jxmA18 ASN 34 HB3 -0.08 -0.07 -0.35 -0.04 2.79 2.25 2jxmA18 ASN 34 HD21 -0.04 -0.12 -0.23 -0.04 7.03 6.59 2jxmA18 ASN 34 HD22 -0.04 -0.05 -0.00 -0.04 7.74 7.61 2jxmA18 LYS 35 H -0.12 0.48 0.19 -0.55 8.42 8.42 2jxmA18 LYS 35 HA -0.05 0.07 0.27 -0.75 4.32 3.86 2jxmA18 LYS 35 HB2 -0.36 -0.19 0.14 -0.04 1.87 1.42 2jxmA18 LYS 35 HB3 -0.16 0.20 -0.01 -0.04 1.79 1.78 2jxmA18 LYS 35 HG2 -0.15 -0.08 -0.31 -0.04 1.46 0.87 2jxmA18 LYS 35 HG3 -0.36 -0.02 -0.19 -0.04 1.46 0.85 2jxmA18 LYS 35 HD2 -0.10 0.13 -0.44 -0.04 1.69 1.23 2jxmA18 LYS 35 HD3 -0.09 -0.04 -0.61 -0.04 1.68 0.90 2jxmA18 LYS 35 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 2jxmA18 LYS 35 HE3 -0.12 -0.07 -0.04 -0.04 2.99 2.72 2jxmA18 VAL 36 H -0.20 0.13 0.09 -0.55 8.24 7.70 2jxmA18 VAL 36 HA -0.05 0.05 0.35 -0.75 4.13 3.72 2jxmA18 VAL 36 HB -0.11 0.05 0.13 -0.04 2.12 2.14 2jxmA18 VAL 36 HG13 -0.23 0.05 -0.13 -0.04 0.97 0.63 2jxmA18 VAL 36 HG23 -0.14 0.15 -0.19 -0.04 0.95 0.73 2jxmA18 GLY 37 H 0.06 -0.06 -0.20 -0.55 8.43 7.69 2jxmA18 GLY 37 HA2 -0.31 0.38 0.50 -0.51 4.01 4.08 2jxmA18 GLY 37 HA3 0.16 -0.05 0.18 -0.51 4.01 3.79 2jxmA18 PRO 38 HA 0.12 0.11 0.25 -0.51 4.44 4.40 2jxmA18 PRO 38 HB2 0.07 0.03 -0.06 -0.04 2.28 2.28 2jxmA18 PRO 38 HB3 0.03 0.05 -0.08 -0.04 2.02 1.98 2jxmA18 PRO 38 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.93 2jxmA18 PRO 38 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 2jxmA18 PRO 38 HD2 -0.09 0.07 0.14 -0.04 3.68 3.76 2jxmA18 PRO 38 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 2jxmA18 HIS 39 H 0.32 0.23 0.05 -0.55 8.41 8.46 2jxmA18 HIS 39 HA 0.07 0.15 0.63 -0.75 4.63 4.72 2jxmA18 HIS 39 HB2 0.31 -0.01 -0.05 -0.04 3.26 3.47 2jxmA18 HIS 39 HB3 -0.04 -0.09 0.14 -0.04 3.20 3.17 2jxmA18 HIS 39 HD2 0.13 -0.17 -0.37 -0.04 6.97 6.51 2jxmA18 HIS 39 HE1 -0.31 -0.13 -0.13 -0.04 7.75 7.13 2jxmA18 ASN 40 H -0.01 0.30 0.17 -0.55 8.53 8.44 2jxmA18 ASN 40 HA -0.25 0.05 0.32 -0.75 4.76 4.13 2jxmA18 ASN 40 HB2 -0.01 0.16 -0.04 -0.04 2.88 2.95 2jxmA18 ASN 40 HB3 0.12 0.04 0.11 -0.04 2.79 3.01 2jxmA18 ASN 40 HD21 0.05 0.07 -0.19 -0.04 7.03 6.92 2jxmA18 ASN 40 HD22 -0.04 -0.02 -0.25 -0.04 7.74 7.39 2jxmA18 VAL 41 H -0.12 0.36 0.19 -0.55 8.24 8.12 2jxmA18 VAL 41 HA -0.27 0.15 0.90 -0.75 4.13 4.15 2jxmA18 VAL 41 HB -0.10 -0.05 0.23 -0.04 2.12 2.16 2jxmA18 VAL 41 HG13 -0.71 -0.01 -0.15 -0.04 0.97 0.06 2jxmA18 VAL 41 HG23 -0.79 0.04 -0.12 -0.04 0.95 0.04 2jxmA18 ILE 42 H -0.21 0.32 0.06 -0.55 8.25 7.87 2jxmA18 ILE 42 HA -0.06 0.08 0.79 -0.75 4.18 4.24 2jxmA18 ILE 42 HB -0.92 0.11 0.10 -0.04 1.89 1.14 2jxmA18 ILE 42 HG12 -0.17 -0.09 -0.56 -0.04 1.49 0.63 2jxmA18 ILE 42 HG13 -0.23 -0.18 -0.09 -0.04 1.21 0.67 2jxmA18 ILE 42 HG23 -0.15 0.02 -0.06 -0.04 0.93 0.70 2jxmA18 ILE 42 HD13 -0.06 0.07 -0.35 -0.04 0.88 0.50 2jxmA18 PHE 43 H 0.17 0.07 -0.08 -0.55 8.34 7.95 2jxmA18 PHE 43 HA 0.26 -0.04 0.46 -0.75 4.62 4.54 2jxmA18 PHE 43 HB2 0.08 0.12 -0.04 -0.04 3.15 3.26 2jxmA18 PHE 43 HB3 0.14 -0.05 -0.00 -0.04 3.06 3.11 2jxmA18 PHE 43 HD2 0.08 0.02 -0.09 -0.04 7.28 7.24 2jxmA18 PHE 43 HE2 -0.08 0.06 -0.21 -0.04 7.38 7.11 2jxmA18 PHE 43 HZ -0.13 0.07 -0.13 -0.04 7.32 7.08 2jxmA18 ASP 44 H 0.42 0.80 0.48 -0.55 8.40 9.54 2jxmA18 ASP 44 HA 0.33 0.19 0.71 -0.75 4.63 5.11 2jxmA18 ASP 44 HB2 0.21 -0.05 -0.26 -0.04 2.71 2.56 2jxmA18 ASP 44 HB3 0.12 0.02 -0.01 -0.04 2.70 2.80 2jxmA18 LYS 45 H 0.21 0.25 0.20 -0.55 8.42 8.52 2jxmA18 LYS 45 HA 0.06 -0.09 0.34 -0.75 4.32 3.88 2jxmA18 LYS 45 HB2 0.05 0.05 -0.47 -0.04 1.87 1.45 2jxmA18 LYS 45 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 2jxmA18 LYS 45 HG2 0.03 -0.14 0.15 -0.04 1.46 1.46 2jxmA18 LYS 45 HG3 0.05 0.25 0.25 -0.04 1.46 1.97 2jxmA18 LYS 45 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2jxmA18 LYS 45 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2jxmA18 LYS 45 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2jxmA18 LYS 45 HE3 0.02 0.05 0.03 -0.04 2.99 3.06 2jxmA18 VAL 46 H -0.05 0.15 0.18 -0.55 8.24 7.98 2jxmA18 VAL 46 HA -0.20 0.29 0.92 -0.75 4.13 4.38 2jxmA18 VAL 46 HB -0.89 0.15 -0.00 -0.04 2.12 1.34 2jxmA18 VAL 46 HG13 -0.09 -0.00 -0.23 -0.04 0.97 0.60 2jxmA18 VAL 46 HG23 -0.14 -0.03 -0.20 -0.04 0.95 0.54 2jxmA18 PRO 47 HA -0.08 0.07 0.52 -0.51 4.44 4.45 2jxmA18 PRO 47 HB2 -0.07 0.14 0.07 -0.04 2.28 2.39 2jxmA18 PRO 47 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.05 2jxmA18 PRO 47 HG2 -0.14 0.16 0.07 -0.04 2.03 2.08 2jxmA18 PRO 47 HG3 -0.10 -0.01 0.13 -0.04 2.03 2.01 2jxmA18 PRO 47 HD2 -0.54 0.06 0.06 -0.04 3.68 3.21 2jxmA18 PRO 47 HD3 -0.24 0.27 0.22 -0.04 3.65 3.85 2jxmA18 ALA 48 H -0.04 0.06 0.17 -0.55 8.40 8.04 2jxmA18 ALA 48 HA -0.03 0.02 0.39 -0.75 4.34 3.96 2jxmA18 ALA 48 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2jxmA18 GLY 49 H -0.02 0.14 0.11 -0.55 8.43 8.11 2jxmA18 GLY 49 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 2jxmA18 GLY 49 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 2jxmA18 GLU 50 H -0.02 0.41 -0.08 -0.55 8.60 8.35 2jxmA18 GLU 50 HA 0.02 0.22 0.85 -0.75 4.29 4.63 2jxmA18 GLU 50 HB2 0.26 0.08 -0.03 -0.04 2.09 2.36 2jxmA18 GLU 50 HB3 0.15 -0.07 -0.06 -0.04 1.99 1.97 2jxmA18 GLU 50 HG2 0.05 0.09 0.06 -0.04 2.34 2.50 2jxmA18 GLU 50 HG3 0.15 -0.03 -0.01 -0.04 2.34 2.42 2jxmA18 SER 51 H -0.04 0.17 -0.04 -0.55 8.46 8.00 2jxmA18 SER 51 HA -0.05 0.22 0.75 -0.75 4.49 4.65 2jxmA18 SER 51 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.89 2jxmA18 SER 51 HB3 -0.05 0.03 -0.07 -0.04 3.93 3.79 2jxmA18 ALA 52 H -0.09 0.22 -0.11 -0.55 8.40 7.87 2jxmA18 ALA 52 HA -0.51 0.04 0.37 -0.75 4.34 3.48 2jxmA18 ALA 52 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 2jxmA18 PRO 53 HA 0.07 0.15 0.36 -0.51 4.44 4.51 2jxmA18 PRO 53 HB2 0.02 0.05 0.17 -0.04 2.28 2.49 2jxmA18 PRO 53 HB3 0.06 0.11 0.03 -0.04 2.02 2.17 2jxmA18 PRO 53 HG2 -0.00 0.06 -0.00 -0.04 2.03 2.04 2jxmA18 PRO 53 HG3 0.02 0.08 0.04 -0.04 2.03 2.12 2jxmA18 PRO 53 HD2 -0.04 -0.01 -0.17 -0.04 3.68 3.42 2jxmA18 PRO 53 HD3 -0.00 -0.03 0.10 -0.04 3.65 3.67 2jxmA18 ALA 54 H -0.04 0.46 -0.46 -0.55 8.40 7.81 2jxmA18 ALA 54 HA -0.01 0.12 0.53 -0.75 4.34 4.23 2jxmA18 ALA 54 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 2jxmA18 LEU 55 H -0.15 0.37 0.19 -0.55 8.37 8.24 2jxmA18 LEU 55 HA -0.05 0.10 0.46 -0.75 4.35 4.11 2jxmA18 LEU 55 HB2 -0.58 0.01 0.14 -0.04 1.64 1.16 2jxmA18 LEU 55 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 2jxmA18 LEU 55 HG -0.14 0.00 0.00 -0.04 1.64 1.46 2jxmA18 LEU 55 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.59 2jxmA18 LEU 55 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2jxmA18 SER 56 H 0.13 0.07 -0.17 -0.55 8.46 7.95 2jxmA18 SER 56 HA 0.21 -0.02 0.31 -0.75 4.49 4.23 2jxmA18 SER 56 HB2 0.10 -0.00 0.02 -0.04 3.95 4.03 2jxmA18 SER 56 HB3 0.07 0.07 0.03 -0.04 3.93 4.06 2jxmA18 ASN 57 H 0.06 0.19 0.38 -0.55 8.53 8.61 2jxmA18 ASN 57 HA 0.03 0.17 0.94 -0.75 4.76 5.15 2jxmA18 ASN 57 HB2 0.06 0.15 0.20 -0.04 2.88 3.25 2jxmA18 ASN 57 HB3 0.22 -0.14 0.17 -0.04 2.79 3.00 2jxmA18 ASN 57 HD21 -0.12 -0.02 0.02 -0.04 7.03 6.87 2jxmA18 ASN 57 HD22 -0.23 0.08 0.03 -0.04 7.74 7.57 2jxmA18 THR 58 H 0.04 0.28 0.10 -0.55 8.28 8.15 2jxmA18 THR 58 HA 0.04 0.14 0.61 -0.75 4.39 4.42 2jxmA18 THR 58 HB 0.02 0.05 0.01 -0.04 4.32 4.36 2jxmA18 THR 58 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22 2jxmA18 LYS 59 H 0.12 0.06 -0.79 -0.55 8.42 7.26 2jxmA18 LYS 59 HA 0.07 0.17 0.63 -0.75 4.32 4.43 2jxmA18 LYS 59 HB2 0.08 -0.02 0.04 -0.04 1.87 1.93 2jxmA18 LYS 59 HB3 0.19 0.00 0.13 -0.04 1.79 2.07 2jxmA18 LYS 59 HG2 0.06 0.05 -0.10 -0.04 1.46 1.42 2jxmA18 LYS 59 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 2jxmA18 LYS 59 HD2 0.05 0.00 0.01 -0.04 1.69 1.72 2jxmA18 LYS 59 HD3 0.08 -0.00 0.01 -0.04 1.68 1.72 2jxmA18 LYS 59 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2jxmA18 LYS 59 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2jxmA18 LEU 60 H 0.08 0.47 -0.28 -0.55 8.37 8.10 2jxmA18 LEU 60 HA 0.25 0.27 0.45 -0.75 4.35 4.56 2jxmA18 LEU 60 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.64 2jxmA18 LEU 60 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 2jxmA18 LEU 60 HG 0.04 -0.06 0.14 -0.04 1.64 1.71 2jxmA18 LEU 60 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2jxmA18 LEU 60 HD23 0.02 0.03 0.07 -0.04 0.89 0.96 2jxmA18 ALA 61 H 0.26 0.12 0.20 -0.55 8.40 8.44 2jxmA18 ALA 61 HA -0.16 0.03 0.63 -0.75 4.34 4.09 2jxmA18 ALA 61 HB3 -1.15 0.01 0.12 -0.04 1.41 0.35 2jxmA18 ILE 62 H -0.07 0.27 0.23 -0.55 8.25 8.14 2jxmA18 ILE 62 HA -0.01 0.03 0.45 -0.75 4.18 3.89 2jxmA18 ILE 62 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 2jxmA18 ILE 62 HG12 -0.01 0.21 0.09 -0.04 1.49 1.73 2jxmA18 ILE 62 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 2jxmA18 ILE 62 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2jxmA18 ILE 62 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2jxmA18 ALA 63 H -0.08 0.01 -0.04 -0.55 8.40 7.74 2jxmA18 ALA 63 HA -0.04 0.12 0.44 -0.75 4.34 4.10 2jxmA18 ALA 63 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 2jxmA18 PRO 64 HA -0.06 -0.01 0.48 -0.51 4.44 4.34 2jxmA18 PRO 64 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.26 2jxmA18 PRO 64 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2jxmA18 PRO 64 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 2jxmA18 PRO 64 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2jxmA18 PRO 64 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 2jxmA18 PRO 64 HD3 -0.02 0.33 0.34 -0.04 3.65 4.26 2jxmA18 GLY 65 H -0.04 0.04 0.07 -0.55 8.43 7.96 2jxmA18 GLY 65 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 2jxmA18 GLY 65 HA3 -0.03 0.11 0.42 -0.51 4.01 4.00 2jxmA18 SER 66 H -0.05 0.26 -0.04 -0.55 8.46 8.08 2jxmA18 SER 66 HA 0.05 -0.12 0.58 -0.75 4.49 4.25 2jxmA18 SER 66 HB2 0.01 0.24 -0.01 -0.04 3.95 4.16 2jxmA18 SER 66 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.89 2jxmA18 PHE 67 H 0.19 0.01 0.20 -0.55 8.34 8.19 2jxmA18 PHE 67 HA -0.09 0.02 0.39 -0.75 4.62 4.18 2jxmA18 PHE 67 HB2 -0.27 0.23 0.15 -0.04 3.15 3.23 2jxmA18 PHE 67 HB3 -1.12 0.02 0.15 -0.04 3.06 2.07 2jxmA18 PHE 67 HD2 -0.20 -0.02 -0.07 -0.04 7.28 6.94 2jxmA18 PHE 67 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 2jxmA18 PHE 67 HZ 0.06 0.09 -0.40 -0.04 7.32 7.03 2jxmA18 TYR 68 H -0.14 0.28 0.22 -0.55 8.29 8.10 2jxmA18 TYR 68 HA 0.10 0.12 0.47 -0.75 4.56 4.49 2jxmA18 TYR 68 HB2 0.07 0.03 0.14 -0.04 3.06 3.26 2jxmA18 TYR 68 HB3 0.09 0.20 0.05 -0.04 2.98 3.28 2jxmA18 TYR 68 HD2 0.10 0.08 -0.37 -0.04 7.15 6.92 2jxmA18 TYR 68 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.73 2jxmA18 SER 69 H 0.25 0.19 0.19 -0.55 8.46 8.55 2jxmA18 SER 69 HA 0.29 0.26 0.96 -0.75 4.49 5.24 2jxmA18 SER 69 HB2 0.09 0.00 -0.10 -0.04 3.95 3.90 2jxmA18 SER 69 HB3 0.10 -0.02 -0.02 -0.04 3.93 3.95 2jxmA18 VAL 70 H 0.16 0.30 0.06 -0.55 8.24 8.21 2jxmA18 VAL 70 HA 0.05 0.06 0.62 -0.75 4.13 4.11 2jxmA18 VAL 70 HB 0.04 0.05 -0.04 -0.04 2.12 2.14 2jxmA18 VAL 70 HG13 0.01 0.16 -0.05 -0.04 0.97 1.05 2jxmA18 VAL 70 HG23 0.21 0.00 -0.08 -0.04 0.95 1.05 2jxmA18 THR 71 H 0.01 0.15 0.14 -0.55 8.28 8.04 2jxmA18 THR 71 HA -0.00 0.15 0.95 -0.75 4.39 4.73 2jxmA18 THR 71 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 2jxmA18 THR 71 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 2jxmA18 LEU 72 H -0.04 0.69 0.28 -0.55 8.37 8.76 2jxmA18 LEU 72 HA -0.06 0.14 0.82 -0.75 4.35 4.50 2jxmA18 LEU 72 HB2 -0.15 0.06 -0.10 -0.04 1.64 1.40 2jxmA18 LEU 72 HB3 -0.21 -0.06 -0.01 -0.04 1.64 1.31 2jxmA18 LEU 72 HG -0.09 0.02 -0.52 -0.04 1.64 1.00 2jxmA18 LEU 72 HD13 -0.42 0.01 -0.20 -0.04 0.93 0.27 2jxmA18 LEU 72 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.64 2jxmA18 GLY 73 H -0.02 0.04 0.10 -0.55 8.43 8.01 2jxmA18 GLY 73 HA2 -0.00 -0.06 0.67 -0.51 4.01 4.11 2jxmA18 GLY 73 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2jxmA18 THR 74 H 0.06 -0.05 0.09 -0.55 8.28 7.84 2jxmA18 THR 74 HA 0.06 0.14 0.45 -0.75 4.39 4.29 2jxmA18 THR 74 HB 0.18 -0.14 -0.03 -0.04 4.32 4.30 2jxmA18 THR 74 HG23 0.09 0.01 -0.17 -0.04 1.22 1.11 2jxmA18 PRO 75 HA 0.10 0.32 0.71 -0.51 4.44 5.06 2jxmA18 PRO 75 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 2jxmA18 PRO 75 HB3 0.04 0.11 0.25 -0.04 2.02 2.38 2jxmA18 PRO 75 HG2 0.03 -0.01 0.15 -0.04 2.03 2.15 2jxmA18 PRO 75 HG3 0.03 0.03 0.16 -0.04 2.03 2.20 2jxmA18 PRO 75 HD2 0.04 0.07 0.27 -0.04 3.68 4.02 2jxmA18 PRO 75 HD3 0.04 0.15 0.28 -0.04 3.65 4.08 2jxmA18 GLY 76 H 0.13 0.16 0.22 -0.55 8.43 8.39 2jxmA18 GLY 76 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 2jxmA18 GLY 76 HA3 0.01 0.23 0.73 -0.51 4.01 4.47 2jxmA18 THR 77 H 0.02 0.17 0.17 -0.55 8.28 8.09 2jxmA18 THR 77 HA 0.22 0.23 1.05 -0.75 4.39 5.13 2jxmA18 THR 77 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 2jxmA18 THR 77 HG23 0.09 0.02 -0.12 -0.04 1.22 1.18 2jxmA18 TYR 78 H 0.47 1.16 0.45 -0.55 8.29 9.82 2jxmA18 TYR 78 HA 0.13 0.12 0.81 -0.75 4.56 4.86 2jxmA18 TYR 78 HB2 0.16 0.06 0.16 -0.04 3.06 3.40 2jxmA18 TYR 78 HB3 0.27 -0.05 -0.06 -0.04 2.98 3.09 2jxmA18 TYR 78 HD2 0.03 0.05 -0.12 -0.04 7.15 7.06 2jxmA18 TYR 78 HE2 -0.03 0.03 -0.19 -0.04 6.85 6.62 2jxmA18 SER 79 H 0.26 0.27 0.28 -0.55 8.46 8.73 2jxmA18 SER 79 HA 0.26 0.30 1.10 -0.75 4.49 5.39 2jxmA18 SER 79 HB2 0.07 0.06 0.09 -0.04 3.95 4.14 2jxmA18 SER 79 HB3 0.08 0.04 0.06 -0.04 3.93 4.06 2jxmA18 PHE 80 H -0.19 0.52 0.27 -0.55 8.34 8.39 2jxmA18 PHE 80 HA 0.22 -0.02 0.76 -0.75 4.62 4.82 2jxmA18 PHE 80 HB2 -0.33 -0.05 -0.07 -0.04 3.15 2.67 2jxmA18 PHE 80 HB3 -0.32 -0.03 -0.21 -0.04 3.06 2.46 2jxmA18 PHE 80 HD2 -0.48 -0.07 -0.34 -0.04 7.28 6.35 2jxmA18 PHE 80 HE2 -0.96 -0.01 -0.43 -0.04 7.38 5.94 2jxmA18 PHE 80 HZ -0.24 0.15 -0.22 -0.04 7.32 6.98 2jxmA18 TYR 81 H 0.18 0.27 0.02 -0.55 8.29 8.22 2jxmA18 TYR 81 HA 0.21 0.16 0.61 -0.75 4.56 4.79 2jxmA18 TYR 81 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 2jxmA18 TYR 81 HB3 0.02 0.11 -0.11 -0.04 2.98 2.97 2jxmA18 TYR 81 HD2 0.07 -0.12 -0.39 -0.04 7.15 6.66 2jxmA18 TYR 81 HE2 0.06 0.12 -0.16 -0.04 6.85 6.84 2jxmA18 CYS 82 H 0.25 0.42 0.14 -0.55 8.50 8.76 2jxmA18 CYS 82 HA 0.01 0.09 0.78 -0.75 4.58 4.70 2jxmA18 CYS 82 HB2 -0.08 0.16 0.12 -0.04 2.97 3.13 2jxmA18 CYS 82 HB3 0.06 -0.15 -0.09 -0.04 2.97 2.74 2jxmA18 THR 83 H -0.13 0.14 0.01 -0.55 8.28 7.75 2jxmA18 THR 83 HA -0.01 0.08 0.25 -0.75 4.39 3.96 2jxmA18 THR 83 HB -0.08 -0.04 0.02 -0.04 4.32 4.17 2jxmA18 THR 83 HG23 -0.03 -0.00 -0.28 -0.04 1.22 0.87 2jxmA18 PRO 84 HA -0.12 0.13 0.51 -0.51 4.44 4.44 2jxmA18 PRO 84 HB2 -0.60 0.11 -0.06 -0.04 2.28 1.68 2jxmA18 PRO 84 HB3 -0.23 0.03 -0.01 -0.04 2.02 1.77 2jxmA18 PRO 84 HG2 -0.57 0.04 0.02 -0.04 2.03 1.47 2jxmA18 PRO 84 HG3 -0.25 0.08 -0.13 -0.04 2.03 1.69 2jxmA18 PRO 84 HD2 -0.11 -0.06 -0.18 -0.04 3.68 3.29 2jxmA18 PRO 84 HD3 -0.10 0.11 -0.02 -0.04 3.65 3.59 2jxmA18 HIS 85 H -0.38 0.14 -0.14 -0.55 8.41 7.49 2jxmA18 HIS 85 HA -0.03 0.03 0.54 -0.75 4.63 4.42 2jxmA18 HIS 85 HB2 -0.08 -0.03 0.14 -0.04 3.26 3.26 2jxmA18 HIS 85 HB3 -0.04 0.08 0.10 -0.04 3.20 3.29 2jxmA18 HIS 85 HD2 -0.06 -0.05 -0.01 -0.04 6.97 6.80 2jxmA18 HIS 85 HE1 -0.98 0.27 0.22 -0.04 7.75 7.22 2jxmA18 ARG 86 H 0.03 0.79 -0.24 -0.55 8.46 8.49 2jxmA18 ARG 86 HA 0.15 0.00 0.65 -0.75 4.34 4.38 2jxmA18 ARG 86 HB2 0.16 0.26 0.00 -0.04 1.90 2.28 2jxmA18 ARG 86 HB3 0.07 -0.03 0.10 -0.04 1.80 1.89 2jxmA18 ARG 86 HG2 0.08 -0.00 -0.04 -0.04 1.67 1.67 2jxmA18 ARG 86 HG3 0.04 -0.05 -0.22 -0.04 1.67 1.40 2jxmA18 ARG 86 HD2 0.32 0.04 -0.05 -0.04 3.22 3.49 2jxmA18 ARG 86 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.11 2jxmA18 GLY 87 H 0.04 0.18 0.16 -0.55 8.43 8.26 2jxmA18 GLY 87 HA2 0.02 0.19 0.67 -0.51 4.01 4.38 2jxmA18 GLY 87 HA3 0.03 0.06 0.32 -0.51 4.01 3.90 2jxmA18 ALA 88 H 0.06 -0.01 -0.18 -0.55 8.40 7.73 2jxmA18 ALA 88 HA 0.03 0.09 0.41 -0.75 4.34 4.12 2jxmA18 ALA 88 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 2jxmA18 GLY 89 H 0.04 -0.03 -0.97 -0.55 8.43 6.93 2jxmA18 GLY 89 HA2 0.02 0.03 0.21 -0.51 4.01 3.76 2jxmA18 GLY 89 HA3 0.01 0.11 0.54 -0.51 4.01 4.17 2jxmA18 MET 90 H 0.05 0.23 0.01 -0.55 8.47 8.22 2jxmA18 MET 90 HA -0.01 0.10 1.02 -0.75 4.52 4.88 2jxmA18 MET 90 HB2 -0.05 0.37 -0.10 -0.04 2.15 2.32 2jxmA18 MET 90 HB3 0.00 0.19 0.27 -0.04 2.03 2.45 2jxmA18 MET 90 HG2 -0.72 -0.07 -0.05 -0.04 2.63 1.75 2jxmA18 MET 90 HG3 -0.34 -0.26 -0.07 -0.04 2.56 1.85 2jxmA18 MET 90 HE3 -0.52 0.02 -0.22 -0.04 2.10 1.33 2jxmA18 VAL 91 H 0.05 0.29 0.01 -0.55 8.24 8.04 2jxmA18 VAL 91 HA 0.10 0.12 0.95 -0.75 4.13 4.54 2jxmA18 VAL 91 HB -0.09 0.11 0.16 -0.04 2.12 2.25 2jxmA18 VAL 91 HG13 0.07 0.01 -0.02 -0.04 0.97 1.00 2jxmA18 VAL 91 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 2jxmA18 GLY 92 H -0.93 0.23 0.17 -0.55 8.43 7.35 2jxmA18 GLY 92 HA2 -0.18 0.32 0.84 -0.51 4.01 4.48 2jxmA18 GLY 92 HA3 -0.46 0.02 0.30 -0.51 4.01 3.37 2jxmA18 THR 93 H 0.10 0.49 0.36 -0.55 8.28 8.69 2jxmA18 THR 93 HA 0.31 0.25 0.93 -0.75 4.39 5.13 2jxmA18 THR 93 HB 0.08 -0.10 0.06 -0.04 4.32 4.33 2jxmA18 THR 93 HG23 0.11 -0.03 0.02 -0.04 1.22 1.27 2jxmA18 ILE 94 H 0.28 0.65 0.34 -0.55 8.25 8.96 2jxmA18 ILE 94 HA 0.09 0.29 0.79 -0.75 4.18 4.60 2jxmA18 ILE 94 HB 0.13 -0.09 -0.04 -0.04 1.89 1.84 2jxmA18 ILE 94 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 2jxmA18 ILE 94 HG13 0.15 -0.05 -0.86 -0.04 1.21 0.42 2jxmA18 ILE 94 HG23 -0.09 0.02 -0.28 -0.04 0.93 0.53 2jxmA18 ILE 94 HD13 -0.31 -0.02 -0.22 -0.04 0.88 0.30 2jxmA18 THR 95 H 0.06 0.58 0.35 -0.55 8.28 8.72 2jxmA18 THR 95 HA 0.16 0.31 1.11 -0.75 4.39 5.21 2jxmA18 THR 95 HB 0.05 -0.08 0.26 -0.04 4.32 4.51 2jxmA18 THR 95 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 2jxmA18 VAL 96 H 0.12 0.45 0.19 -0.55 8.24 8.45 2jxmA18 VAL 96 HA 0.01 0.19 0.43 -0.75 4.13 4.00 2jxmA18 VAL 96 HB 0.13 0.17 0.07 -0.04 2.12 2.45 2jxmA18 VAL 96 HG13 0.03 0.00 -0.51 -0.04 0.97 0.45 2jxmA18 VAL 96 HG23 -0.16 -0.03 -0.42 -0.04 0.95 0.30 2jxmA18 GLU 97 H 0.03 0.71 0.11 -0.55 8.60 8.90 2jxmA18 GLU 97 HA 0.03 0.15 0.59 -0.75 4.29 4.31 2jxmA18 GLU 97 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 2jxmA18 GLU 97 HB3 0.02 0.03 0.08 -0.04 1.99 2.07 2jxmA18 GLU 97 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 2jxmA18 GLU 97 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29