============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 83.881 17.345 1.502 -99.200 -91.000 TRP 5 1.040 76.919 13.990 -2.106 -99.200 -91.000 TRP6 5 1.020 75.709 13.450 -0.159 -99.200 -91.000 PHE 29 1.000 69.304 2.058 8.609 -99.200 -91.000 TYR 76 0.840 77.502 3.002 -7.838 -99.200 -91.000 HIS 77 0.900 72.177 -1.617 -12.872 -99.200 -91.000 HIS 90 0.900 71.651 -20.304 -11.926 -99.200 -91.000 HIS 91 0.900 76.308 -24.098 -20.551 -99.200 -91.000 HIS 92 0.900 69.038 -26.752 -15.424 -99.200 -91.000 HIS 93 0.900 67.764 -26.003 -20.061 -99.200 -91.000 HIS 94 0.900 76.859 -28.666 -24.377 -99.200 -91.000 HIS 95 0.900 72.380 -23.140 -25.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA19 MET 1 HA -0.13 -0.15 0.22 -0.75 4.52 3.71 2jsxA19 MET 1 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.13 2jsxA19 MET 1 HB3 -0.02 0.02 0.11 -0.04 2.03 2.10 2jsxA19 MET 1 HG2 0.04 0.09 0.04 -0.04 2.63 2.76 2jsxA19 MET 1 HG3 0.06 0.11 -0.31 -0.04 2.56 2.38 2jsxA19 MET 1 HE3 0.01 0.02 0.03 -0.04 2.10 2.12 2jsxA19 HIS 2 H -0.16 0.04 0.09 -0.55 8.41 7.83 2jsxA19 HIS 2 HA -0.18 0.21 0.77 -0.75 4.63 4.67 2jsxA19 HIS 2 HB2 -0.11 -0.05 0.06 -0.04 3.26 3.13 2jsxA19 HIS 2 HB3 -0.24 0.03 -0.00 -0.04 3.20 2.94 2jsxA19 HIS 2 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.85 2jsxA19 HIS 2 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 2jsxA19 THR 3 H 0.03 -0.03 0.05 -0.55 8.28 7.78 2jsxA19 THR 3 HA 0.08 0.10 0.37 -0.75 4.39 4.19 2jsxA19 THR 3 HB 0.06 -0.05 0.10 -0.04 4.32 4.40 2jsxA19 THR 3 HG23 0.09 0.02 -0.09 -0.04 1.22 1.19 2jsxA19 ASN 4 H 0.11 0.03 -0.22 -0.55 8.53 7.90 2jsxA19 ASN 4 HA 0.23 0.20 0.88 -0.75 4.76 5.33 2jsxA19 ASN 4 HB2 0.08 -0.03 0.13 -0.04 2.88 3.02 2jsxA19 ASN 4 HB3 0.09 0.06 0.02 -0.04 2.79 2.92 2jsxA19 ASN 4 HD21 0.07 0.07 -0.02 -0.04 7.03 7.10 2jsxA19 ASN 4 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.68 2jsxA19 TRP 5 H 0.56 0.28 0.03 -0.55 7.97 8.29 2jsxA19 TRP 5 HA 0.03 0.28 1.04 -0.75 4.62 5.22 2jsxA19 TRP 5 HB2 0.03 -0.01 -0.26 -0.04 3.23 2.95 2jsxA19 TRP 5 HB3 0.04 0.06 -0.13 -0.04 3.23 3.16 2jsxA19 TRP 5 HD1 0.03 0.17 -0.07 -0.04 7.22 7.31 2jsxA19 TRP 5 HE1 0.03 -0.04 0.02 -0.04 10.20 10.16 2jsxA19 TRP 5 HE3 0.02 -0.21 -0.41 -0.04 7.59 6.95 2jsxA19 TRP 5 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.35 2jsxA19 TRP 5 HZ3 0.02 0.11 -0.13 -0.04 7.13 7.08 2jsxA19 TRP 5 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.12 2jsxA19 GLN 6 H 0.23 0.36 0.22 -0.55 8.47 8.73 2jsxA19 GLN 6 HA 0.09 0.00 0.41 -0.75 4.36 4.11 2jsxA19 GLN 6 HB2 0.03 0.20 0.24 -0.04 2.15 2.58 2jsxA19 GLN 6 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 2jsxA19 GLN 6 HG2 0.11 -0.04 0.02 -0.04 2.40 2.45 2jsxA19 GLN 6 HG3 0.11 0.06 0.14 -0.04 2.39 2.66 2jsxA19 GLN 6 HE21 0.04 0.24 -0.23 -0.04 6.97 6.98 2jsxA19 GLN 6 HE22 0.01 -0.11 -0.58 -0.04 7.69 6.96 2jsxA19 VAL 7 H 0.01 0.20 0.30 -0.55 8.24 8.20 2jsxA19 VAL 7 HA -0.19 0.27 1.07 -0.75 4.13 4.53 2jsxA19 VAL 7 HB -0.17 -0.02 -0.00 -0.04 2.12 1.89 2jsxA19 VAL 7 HG13 -0.46 0.04 -0.15 -0.04 0.97 0.36 2jsxA19 VAL 7 HG23 -0.08 -0.00 0.08 -0.04 0.95 0.91 2jsxA19 CYS 8 H -0.08 0.65 0.30 -0.55 8.50 8.83 2jsxA19 CYS 8 HA 0.08 0.19 0.82 -0.75 4.58 4.92 2jsxA19 CYS 8 HB2 0.04 0.02 -0.00 -0.04 2.97 2.99 2jsxA19 CYS 8 HB3 0.03 0.00 -0.08 -0.04 2.97 2.88 2jsxA19 SER 9 H 0.03 0.53 0.36 -0.55 8.46 8.83 2jsxA19 SER 9 HA -0.01 0.33 1.21 -0.75 4.49 5.26 2jsxA19 SER 9 HB2 -0.02 0.01 0.02 -0.04 3.95 3.93 2jsxA19 SER 9 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2jsxA19 LEU 10 H -0.00 0.53 0.37 -0.55 8.37 8.72 2jsxA19 LEU 10 HA 0.02 0.18 1.07 -0.75 4.35 4.86 2jsxA19 LEU 10 HB2 -0.00 -0.04 0.22 -0.04 1.64 1.77 2jsxA19 LEU 10 HB3 -0.00 -0.00 -0.08 -0.04 1.64 1.52 2jsxA19 LEU 10 HG -0.02 0.06 -0.28 -0.04 1.64 1.37 2jsxA19 LEU 10 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2jsxA19 LEU 10 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 2jsxA19 VAL 11 H 0.03 0.68 0.26 -0.55 8.24 8.66 2jsxA19 VAL 11 HA 0.01 0.19 1.11 -0.75 4.13 4.69 2jsxA19 VAL 11 HB 0.02 -0.04 0.26 -0.04 2.12 2.32 2jsxA19 VAL 11 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 2jsxA19 VAL 11 HG23 0.03 -0.00 -0.01 -0.04 0.95 0.92 2jsxA19 VAL 12 H 0.01 0.82 0.29 -0.55 8.24 8.82 2jsxA19 VAL 12 HA 0.01 0.16 1.02 -0.75 4.13 4.56 2jsxA19 VAL 12 HB 0.01 0.01 0.22 -0.04 2.12 2.32 2jsxA19 VAL 12 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 2jsxA19 VAL 12 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 2jsxA19 GLN 13 H 0.01 0.84 0.44 -0.55 8.47 9.21 2jsxA19 GLN 13 HA 0.01 0.35 1.07 -0.75 4.36 5.04 2jsxA19 GLN 13 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 2jsxA19 GLN 13 HB3 0.01 -0.13 0.30 -0.04 2.02 2.15 2jsxA19 GLN 13 HG2 0.01 -0.03 -0.10 -0.04 2.40 2.23 2jsxA19 GLN 13 HG3 0.01 0.14 0.09 -0.04 2.39 2.58 2jsxA19 GLN 13 HE21 0.01 0.04 0.01 -0.04 6.97 6.98 2jsxA19 GLN 13 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.61 2jsxA19 ALA 14 H 0.01 0.87 0.35 -0.55 8.40 9.08 2jsxA19 ALA 14 HA 0.01 0.09 0.89 -0.75 4.34 4.58 2jsxA19 ALA 14 HB3 0.01 0.01 -0.14 -0.04 1.41 1.25 2jsxA19 LYS 15 H 0.01 0.38 0.16 -0.55 8.42 8.42 2jsxA19 LYS 15 HA 0.01 0.09 0.61 -0.75 4.32 4.27 2jsxA19 LYS 15 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 2jsxA19 LYS 15 HB3 0.01 -0.13 0.02 -0.04 1.79 1.64 2jsxA19 LYS 15 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 2jsxA19 LYS 15 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2jsxA19 LYS 15 HD2 0.01 0.12 0.16 -0.04 1.69 1.93 2jsxA19 LYS 15 HD3 0.01 -0.04 0.12 -0.04 1.68 1.73 2jsxA19 LYS 15 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 2jsxA19 LYS 15 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 2jsxA19 SER 16 H 0.01 0.22 0.25 -0.55 8.46 8.39 2jsxA19 SER 16 HA 0.01 0.10 0.38 -0.75 4.49 4.23 2jsxA19 SER 16 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 2jsxA19 SER 16 HB3 0.00 0.10 0.09 -0.04 3.93 4.09 2jsxA19 GLU 17 H 0.00 0.08 -0.21 -0.55 8.60 7.92 2jsxA19 GLU 17 HA 0.00 0.14 0.51 -0.75 4.29 4.19 2jsxA19 GLU 17 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2jsxA19 GLU 17 HB3 0.00 0.02 0.07 -0.04 1.99 2.05 2jsxA19 GLU 17 HG2 0.00 -0.10 0.00 -0.04 2.34 2.21 2jsxA19 GLU 17 HG3 0.00 0.05 -0.24 -0.04 2.34 2.11 2jsxA19 ARG 18 H 0.01 0.43 -0.66 -0.55 8.46 7.69 2jsxA19 ARG 18 HA 0.01 0.19 0.82 -0.75 4.34 4.60 2jsxA19 ARG 18 HB2 0.01 -0.02 -0.11 -0.04 1.90 1.74 2jsxA19 ARG 18 HB3 0.01 0.09 0.07 -0.04 1.80 1.93 2jsxA19 ARG 18 HG2 0.01 -0.15 0.17 -0.04 1.67 1.66 2jsxA19 ARG 18 HG3 0.01 0.03 0.08 -0.04 1.67 1.74 2jsxA19 ARG 18 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 2jsxA19 ARG 18 HD3 0.01 0.02 0.08 -0.04 3.22 3.29 2jsxA19 ILE 19 H 0.01 0.27 -0.33 -0.55 8.25 7.64 2jsxA19 ILE 19 HA 0.01 0.09 0.24 -0.75 4.18 3.77 2jsxA19 ILE 19 HB 0.01 0.04 0.09 -0.04 1.89 1.99 2jsxA19 ILE 19 HG12 0.01 0.03 0.08 -0.04 1.49 1.57 2jsxA19 ILE 19 HG13 0.01 0.00 0.03 -0.04 1.21 1.20 2jsxA19 ILE 19 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 2jsxA19 ILE 19 HD13 0.01 -0.01 -0.37 -0.04 0.88 0.47 2jsxA19 SER 20 H 0.00 0.15 -0.16 -0.55 8.46 7.91 2jsxA19 SER 20 HA 0.00 0.09 0.27 -0.75 4.49 4.10 2jsxA19 SER 20 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2jsxA19 SER 20 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 2jsxA19 ASP 21 H 0.00 0.05 -0.41 -0.55 8.40 7.49 2jsxA19 ASP 21 HA -0.00 0.09 0.35 -0.75 4.63 4.31 2jsxA19 ASP 21 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 2jsxA19 ASP 21 HB3 0.01 0.08 0.14 -0.04 2.70 2.88 2jsxA19 ILE 22 H 0.01 0.67 -0.02 -0.55 8.25 8.36 2jsxA19 ILE 22 HA 0.03 0.05 0.27 -0.75 4.18 3.77 2jsxA19 ILE 22 HB 0.02 0.06 0.01 -0.04 1.89 1.94 2jsxA19 ILE 22 HG12 0.03 0.01 -0.13 -0.04 1.49 1.36 2jsxA19 ILE 22 HG13 0.02 0.05 0.06 -0.04 1.21 1.29 2jsxA19 ILE 22 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2jsxA19 ILE 22 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.66 2jsxA19 SER 23 H 0.01 0.62 -0.26 -0.55 8.46 8.29 2jsxA19 SER 23 HA 0.03 -0.02 0.32 -0.75 4.49 4.07 2jsxA19 SER 23 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 2jsxA19 SER 23 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 2jsxA19 THR 24 H 0.00 0.38 -0.51 -0.55 8.28 7.60 2jsxA19 THR 24 HA -0.01 0.05 0.32 -0.75 4.39 3.99 2jsxA19 THR 24 HB -0.01 0.13 0.14 -0.04 4.32 4.54 2jsxA19 THR 24 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2jsxA19 GLN 25 H -0.01 0.30 -0.18 -0.55 8.47 8.03 2jsxA19 GLN 25 HA -0.11 0.08 0.54 -0.75 4.36 4.11 2jsxA19 GLN 25 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 2jsxA19 GLN 25 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.98 2jsxA19 GLN 25 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 2jsxA19 GLN 25 HG3 -0.01 0.10 -0.06 -0.04 2.39 2.38 2jsxA19 GLN 25 HE21 0.01 -0.06 -0.26 -0.04 6.97 6.62 2jsxA19 GLN 25 HE22 0.02 0.05 -0.09 -0.04 7.69 7.63 2jsxA19 LEU 26 H 0.06 0.73 -0.02 -0.55 8.37 8.59 2jsxA19 LEU 26 HA 0.44 0.06 0.30 -0.75 4.35 4.40 2jsxA19 LEU 26 HB2 0.08 0.00 0.00 -0.04 1.64 1.68 2jsxA19 LEU 26 HB3 0.13 -0.07 -0.08 -0.04 1.64 1.58 2jsxA19 LEU 26 HG 0.08 0.27 -0.01 -0.04 1.64 1.94 2jsxA19 LEU 26 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 2jsxA19 LEU 26 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.96 2jsxA19 ASN 27 H 0.02 0.44 -0.30 -0.55 8.53 8.14 2jsxA19 ASN 27 HA 0.05 0.17 0.52 -0.75 4.76 4.75 2jsxA19 ASN 27 HB2 0.02 -0.07 0.18 -0.04 2.88 2.97 2jsxA19 ASN 27 HB3 -0.00 0.09 0.12 -0.04 2.79 2.96 2jsxA19 ASN 27 HD21 0.00 0.02 0.04 -0.04 7.03 7.04 2jsxA19 ASN 27 HD22 0.01 -0.04 0.08 -0.04 7.74 7.75 2jsxA19 ALA 28 H -0.13 0.23 -0.96 -0.55 8.40 6.99 2jsxA19 ALA 28 HA -0.10 0.09 0.75 -0.75 4.34 4.33 2jsxA19 ALA 28 HB3 -0.27 0.06 0.12 -0.04 1.41 1.28 2jsxA19 PHE 29 H 0.08 0.34 -0.20 -0.55 8.34 8.00 2jsxA19 PHE 29 HA 0.01 0.17 0.91 -0.75 4.62 4.96 2jsxA19 PHE 29 HB2 0.01 0.12 0.08 -0.04 3.15 3.32 2jsxA19 PHE 29 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 2jsxA19 PHE 29 HD2 0.01 0.08 0.05 -0.04 7.28 7.38 2jsxA19 PHE 29 HE2 0.00 -0.07 -0.15 -0.04 7.38 7.13 2jsxA19 PHE 29 HZ 0.00 0.01 -0.18 -0.04 7.32 7.11 2jsxA19 PRO 30 HA 0.09 0.05 0.41 -0.51 4.44 4.48 2jsxA19 PRO 30 HB2 0.09 -0.01 0.13 -0.04 2.28 2.45 2jsxA19 PRO 30 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 2jsxA19 PRO 30 HG2 0.09 -0.00 0.11 -0.04 2.03 2.19 2jsxA19 PRO 30 HG3 0.08 0.06 0.09 -0.04 2.03 2.23 2jsxA19 PRO 30 HD2 0.21 0.08 0.18 -0.04 3.68 4.10 2jsxA19 PRO 30 HD3 0.21 0.21 0.27 -0.04 3.65 4.30 2jsxA19 GLY 31 H 0.10 0.20 0.23 -0.55 8.43 8.42 2jsxA19 GLY 31 HA2 0.14 -0.02 0.40 -0.51 4.01 4.01 2jsxA19 GLY 31 HA3 0.13 0.23 0.66 -0.51 4.01 4.52 2jsxA19 CYS 32 H 0.11 0.39 -0.42 -0.55 8.50 8.02 2jsxA19 CYS 32 HA 0.03 0.15 0.92 -0.75 4.58 4.92 2jsxA19 CYS 32 HB2 0.05 -0.04 -0.24 -0.04 2.97 2.70 2jsxA19 CYS 32 HB3 0.21 0.01 -0.06 -0.04 2.97 3.08 2jsxA19 GLU 33 H 0.02 0.54 0.17 -0.55 8.60 8.78 2jsxA19 GLU 33 HA 0.04 0.20 0.91 -0.75 4.29 4.69 2jsxA19 GLU 33 HB2 0.03 0.03 -0.11 -0.04 2.09 2.00 2jsxA19 GLU 33 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2jsxA19 GLU 33 HG2 0.01 0.16 -0.19 -0.04 2.34 2.28 2jsxA19 GLU 33 HG3 0.02 0.02 0.13 -0.04 2.34 2.46 2jsxA19 VAL 34 H 0.02 0.21 0.13 -0.55 8.24 8.06 2jsxA19 VAL 34 HA 0.01 0.11 0.82 -0.75 4.13 4.32 2jsxA19 VAL 34 HB 0.01 0.03 0.09 -0.04 2.12 2.21 2jsxA19 VAL 34 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.68 2jsxA19 VAL 34 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 2jsxA19 ALA 35 H 0.00 0.71 0.41 -0.55 8.40 8.98 2jsxA19 ALA 35 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2jsxA19 ALA 35 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2jsxA19 VAL 36 H 0.00 0.25 0.27 -0.55 8.24 8.21 2jsxA19 VAL 36 HA 0.00 0.23 0.98 -0.75 4.13 4.58 2jsxA19 VAL 36 HB 0.00 -0.08 0.13 -0.04 2.12 2.14 2jsxA19 VAL 36 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 2jsxA19 VAL 36 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.81 2jsxA19 SER 37 H 0.00 0.27 0.08 -0.55 8.46 8.26 2jsxA19 SER 37 HA 0.01 0.24 1.08 -0.75 4.49 5.06 2jsxA19 SER 37 HB2 0.00 -0.02 0.16 -0.04 3.95 4.05 2jsxA19 SER 37 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 2jsxA19 ASP 38 H 0.01 0.78 0.13 -0.55 8.40 8.77 2jsxA19 ASP 38 HA 0.00 0.15 0.92 -0.75 4.63 4.95 2jsxA19 ASP 38 HB2 0.00 -0.12 0.22 -0.04 2.71 2.78 2jsxA19 ASP 38 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 2jsxA19 ALA 39 H 0.00 0.28 0.07 -0.55 8.40 8.21 2jsxA19 ALA 39 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2jsxA19 ALA 39 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2jsxA19 PRO 40 HA 0.00 0.07 0.28 -0.51 4.44 4.29 2jsxA19 PRO 40 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2jsxA19 PRO 40 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jsxA19 PRO 40 HG2 0.00 -0.05 -0.00 -0.04 2.03 1.94 2jsxA19 PRO 40 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2jsxA19 PRO 40 HD2 0.00 -0.07 0.04 -0.04 3.68 3.61 2jsxA19 PRO 40 HD3 0.00 0.16 0.15 -0.04 3.65 3.93 2jsxA19 SER 41 H 0.00 0.10 -0.40 -0.55 8.46 7.62 2jsxA19 SER 41 HA 0.00 0.18 0.62 -0.75 4.49 4.54 2jsxA19 SER 41 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2jsxA19 SER 41 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2jsxA19 GLY 42 H 0.00 0.32 -0.22 -0.55 8.43 7.99 2jsxA19 GLY 42 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 2jsxA19 GLY 42 HA3 0.01 0.14 0.64 -0.51 4.01 4.28 2jsxA19 GLN 43 H 0.01 0.39 0.01 -0.55 8.47 8.34 2jsxA19 GLN 43 HA 0.01 0.33 0.82 -0.75 4.36 4.77 2jsxA19 GLN 43 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 2jsxA19 GLN 43 HB3 0.01 -0.02 -0.10 -0.04 2.02 1.86 2jsxA19 GLN 43 HG2 0.01 0.04 -0.12 -0.04 2.40 2.28 2jsxA19 GLN 43 HG3 0.01 0.11 -0.28 -0.04 2.39 2.18 2jsxA19 GLN 43 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2jsxA19 GLN 43 HE22 0.01 0.09 -0.03 -0.04 7.69 7.71 2jsxA19 LEU 44 H 0.01 0.78 0.34 -0.55 8.37 8.96 2jsxA19 LEU 44 HA 0.01 0.17 1.00 -0.75 4.35 4.77 2jsxA19 LEU 44 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 2jsxA19 LEU 44 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 2jsxA19 LEU 44 HG 0.01 -0.01 -0.45 -0.04 1.64 1.15 2jsxA19 LEU 44 HD13 0.02 0.00 -0.20 -0.04 0.93 0.72 2jsxA19 LEU 44 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2jsxA19 ILE 45 H 0.01 0.86 0.35 -0.55 8.25 8.91 2jsxA19 ILE 45 HA 0.01 0.35 1.14 -0.75 4.18 4.93 2jsxA19 ILE 45 HB 0.00 -0.19 0.35 -0.04 1.89 2.02 2jsxA19 ILE 45 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 2jsxA19 ILE 45 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 2jsxA19 ILE 45 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 2jsxA19 ILE 45 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 2jsxA19 VAL 46 H 0.00 0.65 0.38 -0.55 8.24 8.73 2jsxA19 VAL 46 HA 0.01 0.19 1.14 -0.75 4.13 4.72 2jsxA19 VAL 46 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2jsxA19 VAL 46 HG13 0.02 0.02 -0.40 -0.04 0.97 0.57 2jsxA19 VAL 46 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 2jsxA19 VAL 47 H -0.01 0.69 0.33 -0.55 8.24 8.71 2jsxA19 VAL 47 HA -0.04 0.23 1.09 -0.75 4.13 4.67 2jsxA19 VAL 47 HB -0.04 0.02 0.19 -0.04 2.12 2.25 2jsxA19 VAL 47 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.69 2jsxA19 VAL 47 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 2jsxA19 VAL 48 H -0.05 0.72 0.35 -0.55 8.24 8.71 2jsxA19 VAL 48 HA -0.04 0.39 1.13 -0.75 4.13 4.86 2jsxA19 VAL 48 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 2jsxA19 VAL 48 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.62 2jsxA19 VAL 48 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2jsxA19 GLU 49 H -0.09 0.82 0.34 -0.55 8.60 9.12 2jsxA19 GLU 49 HA -0.24 0.41 1.27 -0.75 4.29 4.97 2jsxA19 GLU 49 HB2 -1.32 -0.00 -0.04 -0.04 2.09 0.69 2jsxA19 GLU 49 HB3 -0.48 -0.07 -0.06 -0.04 1.99 1.34 2jsxA19 GLU 49 HG2 -0.21 0.19 0.17 -0.04 2.34 2.45 2jsxA19 GLU 49 HG3 -0.59 -0.06 0.07 -0.04 2.34 1.71 2jsxA19 ALA 50 H -0.01 0.78 0.27 -0.55 8.40 8.90 2jsxA19 ALA 50 HA 0.43 0.10 0.68 -0.75 4.34 4.80 2jsxA19 ALA 50 HB3 0.09 -0.00 -0.16 -0.04 1.41 1.30 2jsxA19 GLU 51 H 0.29 0.12 0.12 -0.55 8.60 8.58 2jsxA19 GLU 51 HA 0.36 0.06 0.48 -0.75 4.29 4.44 2jsxA19 GLU 51 HB2 0.03 0.05 0.13 -0.04 2.09 2.25 2jsxA19 GLU 51 HB3 0.08 -0.13 0.20 -0.04 1.99 2.10 2jsxA19 GLU 51 HG2 0.07 -0.07 -0.13 -0.04 2.34 2.17 2jsxA19 GLU 51 HG3 0.09 0.19 0.11 -0.04 2.34 2.69 2jsxA19 ASP 52 H 0.09 0.02 0.07 -0.55 8.40 8.04 2jsxA19 ASP 52 HA 0.05 0.21 0.51 -0.75 4.63 4.65 2jsxA19 ASP 52 HB2 0.04 -0.05 0.11 -0.04 2.71 2.76 2jsxA19 ASP 52 HB3 0.03 -0.11 0.09 -0.04 2.70 2.66 2jsxA19 SER 53 H 0.03 0.20 0.20 -0.55 8.46 8.34 2jsxA19 SER 53 HA -0.01 0.19 0.36 -0.75 4.49 4.28 2jsxA19 SER 53 HB2 0.02 0.11 0.16 -0.04 3.95 4.20 2jsxA19 SER 53 HB3 0.01 -0.06 0.19 -0.04 3.93 4.03 2jsxA19 GLU 54 H 0.01 0.09 -0.03 -0.55 8.60 8.11 2jsxA19 GLU 54 HA -0.01 0.13 0.34 -0.75 4.29 4.00 2jsxA19 GLU 54 HB2 -0.00 0.07 0.01 -0.04 2.09 2.13 2jsxA19 GLU 54 HB3 0.00 0.06 0.08 -0.04 1.99 2.08 2jsxA19 GLU 54 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.24 2jsxA19 GLU 54 HG3 0.01 0.09 -0.00 -0.04 2.34 2.40 2jsxA19 THR 55 H 0.01 -0.01 -0.35 -0.55 8.28 7.38 2jsxA19 THR 55 HA 0.01 0.08 0.31 -0.75 4.39 4.04 2jsxA19 THR 55 HB 0.04 0.06 0.02 -0.04 4.32 4.41 2jsxA19 THR 55 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 2jsxA19 LEU 56 H 0.00 0.42 -0.45 -0.55 8.37 7.80 2jsxA19 LEU 56 HA -0.02 0.07 0.32 -0.75 4.35 3.96 2jsxA19 LEU 56 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.68 2jsxA19 LEU 56 HB3 -0.07 0.15 0.14 -0.04 1.64 1.82 2jsxA19 LEU 56 HG -0.13 -0.07 -0.22 -0.04 1.64 1.19 2jsxA19 LEU 56 HD13 -0.08 0.02 -0.13 -0.04 0.93 0.71 2jsxA19 LEU 56 HD23 -0.28 -0.00 -0.09 -0.04 0.89 0.48 2jsxA19 ILE 57 H -0.04 0.44 -0.13 -0.55 8.25 7.97 2jsxA19 ILE 57 HA -0.06 0.02 0.27 -0.75 4.18 3.66 2jsxA19 ILE 57 HB -0.03 0.09 0.15 -0.04 1.89 2.06 2jsxA19 ILE 57 HG12 -0.06 -0.03 0.01 -0.04 1.49 1.37 2jsxA19 ILE 57 HG13 -0.05 0.30 0.11 -0.04 1.21 1.54 2jsxA19 ILE 57 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2jsxA19 ILE 57 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2jsxA19 GLN 58 H -0.03 0.62 -0.15 -0.55 8.47 8.37 2jsxA19 GLN 58 HA -0.03 0.00 0.34 -0.75 4.36 3.91 2jsxA19 GLN 58 HB2 -0.01 0.08 0.08 -0.04 2.15 2.25 2jsxA19 GLN 58 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2jsxA19 GLN 58 HG2 -0.01 0.25 -0.05 -0.04 2.40 2.55 2jsxA19 GLN 58 HG3 -0.00 -0.05 -0.05 -0.04 2.39 2.25 2jsxA19 GLN 58 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2jsxA19 GLN 58 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2jsxA19 THR 59 H -0.04 0.46 -0.35 -0.55 8.28 7.80 2jsxA19 THR 59 HA -0.11 0.05 0.53 -0.75 4.39 4.11 2jsxA19 THR 59 HB -0.05 0.09 0.10 -0.04 4.32 4.42 2jsxA19 THR 59 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 2jsxA19 ILE 60 H -0.09 0.58 -0.09 -0.55 8.25 8.11 2jsxA19 ILE 60 HA -0.13 0.02 0.28 -0.75 4.18 3.60 2jsxA19 ILE 60 HB -0.08 0.07 0.09 -0.04 1.89 1.93 2jsxA19 ILE 60 HG12 -0.08 -0.04 -0.08 -0.04 1.49 1.25 2jsxA19 ILE 60 HG13 -0.08 0.26 -0.01 -0.04 1.21 1.34 2jsxA19 ILE 60 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.67 2jsxA19 ILE 60 HD13 -0.10 -0.03 -0.15 -0.04 0.88 0.56 2jsxA19 GLU 61 H -0.09 0.56 -0.22 -0.55 8.60 8.31 2jsxA19 GLU 61 HA -0.07 0.03 0.37 -0.75 4.29 3.87 2jsxA19 GLU 61 HB2 -0.04 -0.03 -0.00 -0.04 2.09 1.98 2jsxA19 GLU 61 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 2jsxA19 GLU 61 HG2 -0.05 0.06 0.09 -0.04 2.34 2.41 2jsxA19 GLU 61 HG3 -0.06 0.06 -0.03 -0.04 2.34 2.26 2jsxA19 SER 62 H -0.17 0.36 -0.31 -0.55 8.46 7.79 2jsxA19 SER 62 HA -0.11 0.00 0.31 -0.75 4.49 3.94 2jsxA19 SER 62 HB2 -0.54 0.27 0.18 -0.04 3.95 3.82 2jsxA19 SER 62 HB3 -0.44 -0.03 0.00 -0.04 3.93 3.42 2jsxA19 VAL 63 H -0.43 0.47 -0.27 -0.55 8.24 7.46 2jsxA19 VAL 63 HA -0.31 0.04 0.35 -0.75 4.13 3.46 2jsxA19 VAL 63 HB -0.19 0.25 0.15 -0.04 2.12 2.29 2jsxA19 VAL 63 HG13 -0.04 -0.04 -0.16 -0.04 0.97 0.69 2jsxA19 VAL 63 HG23 -0.32 0.05 -0.04 -0.04 0.95 0.59 2jsxA19 ARG 64 H -0.12 0.44 -0.30 -0.55 8.46 7.93 2jsxA19 ARG 64 HA -0.02 0.01 0.37 -0.75 4.34 3.94 2jsxA19 ARG 64 HB2 -0.05 0.10 0.08 -0.04 1.90 2.00 2jsxA19 ARG 64 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.74 2jsxA19 ARG 64 HG2 -0.03 -0.10 -0.05 -0.04 1.67 1.45 2jsxA19 ARG 64 HG3 -0.06 0.30 0.02 -0.04 1.67 1.88 2jsxA19 ARG 64 HD2 -0.03 -0.07 -0.08 -0.04 3.22 3.00 2jsxA19 ARG 64 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.02 2jsxA19 ASN 65 H -0.05 0.30 -0.64 -0.55 8.53 7.60 2jsxA19 ASN 65 HA 0.00 0.05 0.57 -0.75 4.76 4.63 2jsxA19 ASN 65 HB2 0.00 0.21 0.10 -0.04 2.88 3.16 2jsxA19 ASN 65 HB3 0.02 -0.11 0.08 -0.04 2.79 2.74 2jsxA19 ASN 65 HD21 -0.01 -0.02 -0.09 -0.04 7.03 6.87 2jsxA19 ASN 65 HD22 -0.02 -0.09 -0.19 -0.04 7.74 7.39 2jsxA19 VAL 66 H 0.03 0.30 -0.48 -0.55 8.24 7.55 2jsxA19 VAL 66 HA 0.07 0.01 0.61 -0.75 4.13 4.06 2jsxA19 VAL 66 HB 0.07 0.07 0.09 -0.04 2.12 2.31 2jsxA19 VAL 66 HG13 0.06 -0.04 -0.25 -0.04 0.97 0.70 2jsxA19 VAL 66 HG23 0.23 0.03 -0.03 -0.04 0.95 1.14 2jsxA19 GLU 67 H 0.04 0.18 0.19 -0.55 8.60 8.46 2jsxA19 GLU 67 HA 0.02 0.08 0.61 -0.75 4.29 4.25 2jsxA19 GLU 67 HB2 0.02 -0.03 0.22 -0.04 2.09 2.26 2jsxA19 GLU 67 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2jsxA19 GLU 67 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2jsxA19 GLU 67 HG3 0.02 0.17 0.13 -0.04 2.34 2.62 2jsxA19 GLY 68 H 0.02 0.26 0.33 -0.55 8.43 8.49 2jsxA19 GLY 68 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2jsxA19 GLY 68 HA3 0.02 0.09 0.57 -0.51 4.01 4.18 2jsxA19 VAL 69 H 0.02 0.38 0.22 -0.55 8.24 8.31 2jsxA19 VAL 69 HA 0.01 0.04 0.76 -0.75 4.13 4.19 2jsxA19 VAL 69 HB 0.02 0.05 0.05 -0.04 2.12 2.20 2jsxA19 VAL 69 HG13 0.01 0.05 -0.02 -0.04 0.97 0.97 2jsxA19 VAL 69 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.76 2jsxA19 LEU 70 H 0.01 0.59 0.41 -0.55 8.37 8.84 2jsxA19 LEU 70 HA 0.01 0.15 0.85 -0.75 4.35 4.60 2jsxA19 LEU 70 HB2 0.01 0.09 -0.03 -0.04 1.64 1.67 2jsxA19 LEU 70 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 2jsxA19 LEU 70 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 2jsxA19 LEU 70 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.68 2jsxA19 LEU 70 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2jsxA19 ALA 71 H 0.01 0.48 0.32 -0.55 8.40 8.66 2jsxA19 ALA 71 HA 0.00 0.13 0.68 -0.75 4.34 4.39 2jsxA19 ALA 71 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2jsxA19 VAL 72 H -0.00 0.22 0.13 -0.55 8.24 8.04 2jsxA19 VAL 72 HA 0.00 0.27 1.11 -0.75 4.13 4.76 2jsxA19 VAL 72 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 2jsxA19 VAL 72 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 2jsxA19 VAL 72 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2jsxA19 SER 73 H 0.01 0.81 0.26 -0.55 8.46 8.99 2jsxA19 SER 73 HA 0.01 0.15 0.98 -0.75 4.49 4.88 2jsxA19 SER 73 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2jsxA19 SER 73 HB3 0.03 -0.06 0.20 -0.04 3.93 4.06 2jsxA19 LEU 74 H 0.03 0.19 0.09 -0.55 8.37 8.13 2jsxA19 LEU 74 HA 0.04 0.17 0.61 -0.75 4.35 4.41 2jsxA19 LEU 74 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2jsxA19 LEU 74 HB3 0.08 -0.11 0.14 -0.04 1.64 1.71 2jsxA19 LEU 74 HG -0.01 0.04 -0.08 -0.04 1.64 1.54 2jsxA19 LEU 74 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.78 2jsxA19 LEU 74 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 2jsxA19 VAL 75 H 0.07 0.72 0.38 -0.55 8.24 8.86 2jsxA19 VAL 75 HA 0.20 0.04 0.70 -0.75 4.13 4.32 2jsxA19 VAL 75 HB 0.03 -0.04 0.26 -0.04 2.12 2.33 2jsxA19 VAL 75 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 2jsxA19 VAL 75 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 2jsxA19 TYR 76 H 0.28 0.26 0.26 -0.55 8.29 8.53 2jsxA19 TYR 76 HA -0.07 0.10 0.45 -0.75 4.56 4.28 2jsxA19 TYR 76 HB2 -0.01 0.05 -0.12 -0.04 3.06 2.94 2jsxA19 TYR 76 HB3 0.03 -0.06 -0.06 -0.04 2.98 2.85 2jsxA19 TYR 76 HD2 -0.01 0.14 0.01 -0.04 7.15 7.25 2jsxA19 TYR 76 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.78 2jsxA19 HIS 77 H 0.33 0.20 0.16 -0.55 8.41 8.56 2jsxA19 HIS 77 HA 0.04 0.02 0.41 -0.75 4.63 4.36 2jsxA19 HIS 77 HB2 -0.04 0.25 -0.11 -0.04 3.26 3.32 2jsxA19 HIS 77 HB3 -0.01 -0.04 -0.03 -0.04 3.20 3.08 2jsxA19 HIS 77 HD2 0.03 0.07 0.25 -0.04 6.97 7.28 2jsxA19 HIS 77 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2jsxA19 GLN 78 H 0.06 0.03 0.14 -0.55 8.47 8.15 2jsxA19 GLN 78 HA 0.08 0.28 0.95 -0.75 4.36 4.91 2jsxA19 GLN 78 HB2 0.05 0.02 -0.03 -0.04 2.15 2.15 2jsxA19 GLN 78 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2jsxA19 GLN 78 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 2jsxA19 GLN 78 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.27 2jsxA19 GLN 78 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 2jsxA19 GLN 78 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2jsxA19 GLN 79 H -0.00 0.03 0.12 -0.55 8.47 8.07 2jsxA19 GLN 79 HA 0.01 0.02 0.79 -0.75 4.36 4.42 2jsxA19 GLN 79 HB2 -0.01 0.30 0.04 -0.04 2.15 2.43 2jsxA19 GLN 79 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.98 2jsxA19 GLN 79 HG2 -0.05 -0.14 0.14 -0.04 2.40 2.31 2jsxA19 GLN 79 HG3 -0.05 0.06 0.16 -0.04 2.39 2.52 2jsxA19 GLN 79 HE21 -0.02 0.16 -0.08 -0.04 6.97 7.00 2jsxA19 GLN 79 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.58 2jsxA19 GLU 80 H 0.01 0.24 0.17 -0.55 8.60 8.48 2jsxA19 GLU 80 HA 0.02 0.21 0.47 -0.75 4.29 4.24 2jsxA19 GLU 80 HB2 0.03 0.06 -0.20 -0.04 2.09 1.94 2jsxA19 GLU 80 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2jsxA19 GLU 80 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.27 2jsxA19 GLU 80 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.12 2jsxA19 GLU 81 H 0.00 0.20 0.18 -0.55 8.60 8.43 2jsxA19 GLU 81 HA -0.00 0.12 0.35 -0.75 4.29 4.00 2jsxA19 GLU 81 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 2jsxA19 GLU 81 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 2jsxA19 GLU 81 HG2 0.01 0.04 0.19 -0.04 2.34 2.53 2jsxA19 GLU 81 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 2jsxA19 GLN 82 H 0.00 0.01 -0.18 -0.55 8.47 7.75 2jsxA19 GLN 82 HA -0.00 0.18 0.66 -0.75 4.36 4.45 2jsxA19 GLN 82 HB2 -0.00 0.03 0.13 -0.04 2.15 2.26 2jsxA19 GLN 82 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2jsxA19 GLN 82 HG2 0.00 -0.13 0.04 -0.04 2.40 2.27 2jsxA19 GLN 82 HG3 -0.00 0.17 -0.21 -0.04 2.39 2.31 2jsxA19 GLN 82 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 2jsxA19 GLN 82 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2jsxA19 GLY 83 H 0.00 0.18 -0.82 -0.55 8.43 7.25 2jsxA19 GLY 83 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 2jsxA19 GLY 83 HA3 -0.00 0.24 0.75 -0.51 4.01 4.49 2jsxA19 GLU 84 H 0.00 0.12 0.12 -0.55 8.60 8.30 2jsxA19 GLU 84 HA 0.02 0.29 0.59 -0.75 4.29 4.44 2jsxA19 GLU 84 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 2jsxA19 GLU 84 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2jsxA19 GLU 84 HG2 0.00 -0.06 0.12 -0.04 2.34 2.37 2jsxA19 GLU 84 HG3 0.01 0.02 -0.11 -0.04 2.34 2.21 2jsxA19 GLU 85 H 0.00 -0.04 -0.15 -0.55 8.60 7.87 2jsxA19 GLU 85 HA -0.00 0.11 0.68 -0.75 4.29 4.32 2jsxA19 GLU 85 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 2jsxA19 GLU 85 HB3 -0.00 0.08 -0.09 -0.04 1.99 1.94 2jsxA19 GLU 85 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 2jsxA19 GLU 85 HG3 0.00 0.02 -0.02 -0.04 2.34 2.30 2jsxA19 THR 86 H -0.01 0.13 0.15 -0.55 8.28 8.00 2jsxA19 THR 86 HA -0.02 0.19 0.74 -0.75 4.39 4.55 2jsxA19 THR 86 HB -0.02 0.05 0.07 -0.04 4.32 4.38 2jsxA19 THR 86 HG23 -0.05 0.01 0.00 -0.04 1.22 1.15 2jsxA19 PRO 87 HA 0.00 0.12 0.44 -0.51 4.44 4.50 2jsxA19 PRO 87 HB2 0.01 -0.07 0.09 -0.04 2.28 2.27 2jsxA19 PRO 87 HB3 -0.00 0.06 0.00 -0.04 2.02 2.04 2jsxA19 PRO 87 HG2 -0.01 0.01 -0.16 -0.04 2.03 1.84 2jsxA19 PRO 87 HG3 -0.01 0.07 0.00 -0.04 2.03 2.05 2jsxA19 PRO 87 HD2 -0.02 0.03 0.11 -0.04 3.68 3.76 2jsxA19 PRO 87 HD3 -0.01 0.40 0.23 -0.04 3.65 4.23 2jsxA19 ARG 88 H 0.03 0.11 0.05 -0.55 8.46 8.10 2jsxA19 ARG 88 HA 0.04 0.11 0.54 -0.75 4.34 4.27 2jsxA19 ARG 88 HB2 0.09 -0.05 0.15 -0.04 1.90 2.05 2jsxA19 ARG 88 HB3 0.11 0.09 -0.01 -0.04 1.80 1.95 2jsxA19 ARG 88 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2jsxA19 ARG 88 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 2jsxA19 ARG 88 HD2 0.08 0.02 0.03 -0.04 3.22 3.31 2jsxA19 ARG 88 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 2jsxA19 SER 89 H 0.02 0.29 0.23 -0.55 8.46 8.47 2jsxA19 SER 89 HA -0.05 0.00 0.56 -0.75 4.49 4.25 2jsxA19 SER 89 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 2jsxA19 SER 89 HB3 -0.14 -0.03 0.04 -0.04 3.93 3.76 2jsxA19 HIS 90 H -0.10 0.09 0.10 -0.55 8.41 7.95 2jsxA19 HIS 90 HA 0.08 -0.04 0.35 -0.75 4.63 4.26 2jsxA19 HIS 90 HB2 0.04 0.24 0.25 -0.04 3.26 3.75 2jsxA19 HIS 90 HB3 0.04 -0.02 -0.03 -0.04 3.20 3.15 2jsxA19 HIS 90 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 2jsxA19 HIS 90 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 2jsxA19 HIS 91 H 0.24 0.13 0.01 -0.55 8.41 8.25 2jsxA19 HIS 91 HA 0.17 0.15 0.71 -0.75 4.63 4.90 2jsxA19 HIS 91 HB2 0.08 0.04 0.08 -0.04 3.26 3.43 2jsxA19 HIS 91 HB3 0.09 0.00 0.18 -0.04 3.20 3.43 2jsxA19 HIS 91 HD2 0.14 0.05 -0.01 -0.04 6.97 7.11 2jsxA19 HIS 91 HE1 0.25 0.00 -0.03 -0.04 7.75 7.93 2jsxA19 HIS 92 H 0.25 0.54 0.03 -0.55 8.41 8.70 2jsxA19 HIS 92 HA -0.08 0.15 0.64 -0.75 4.63 4.58 2jsxA19 HIS 92 HB2 0.04 -0.01 -0.10 -0.04 3.26 3.15 2jsxA19 HIS 92 HB3 0.11 0.06 0.02 -0.04 3.20 3.34 2jsxA19 HIS 92 HD2 -0.08 -0.00 0.02 -0.04 6.97 6.86 2jsxA19 HIS 92 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 2jsxA19 HIS 93 H 0.09 0.08 -0.09 -0.55 8.41 7.94 2jsxA19 HIS 93 HA -0.08 0.23 0.92 -0.75 4.63 4.95 2jsxA19 HIS 93 HB2 0.08 -0.02 0.12 -0.04 3.26 3.40 2jsxA19 HIS 93 HB3 0.04 0.04 -0.05 -0.04 3.20 3.18 2jsxA19 HIS 93 HD2 0.17 -0.02 -0.09 -0.04 6.97 6.98 2jsxA19 HIS 93 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70 2jsxA19 HIS 94 H -0.04 0.25 -0.07 -0.55 8.41 8.00 2jsxA19 HIS 94 HA -0.09 0.04 0.71 -0.75 4.63 4.53 2jsxA19 HIS 94 HB2 -0.16 0.02 0.03 -0.04 3.26 3.12 2jsxA19 HIS 94 HB3 -0.07 0.03 0.16 -0.04 3.20 3.28 2jsxA19 HIS 94 HD2 0.22 -0.00 -0.01 -0.04 6.97 7.14 2jsxA19 HIS 94 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.67 2jsxA19 HIS 95 H -0.35 0.19 0.06 -0.55 8.41 7.77 2jsxA19 HIS 95 HA -0.01 0.25 0.64 -0.75 4.63 4.76 2jsxA19 HIS 95 HB2 -0.01 0.01 0.03 -0.04 3.26 3.25 2jsxA19 HIS 95 HB3 0.02 0.02 -0.13 -0.04 3.20 3.07 2jsxA19 HIS 95 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 2jsxA19 HIS 95 HE1 0.10 -0.02 0.06 -0.04 7.75 7.85