============================================================================= 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 84.414 9.908 -3.847 -99.200 -91.000 TRP 5 1.040 75.205 14.796 -1.648 -99.200 -91.000 TRP6 5 1.020 73.781 14.319 -3.440 -99.200 -91.000 PHE 29 1.000 69.285 1.588 8.464 -99.200 -91.000 TYR 76 0.840 78.259 1.718 -10.983 -99.200 -91.000 HIS 77 0.900 78.075 -5.936 -6.915 -99.200 -91.000 HIS 90 0.900 88.413 -30.343 -12.030 -99.200 -91.000 HIS 91 0.900 98.195 -32.366 -10.848 -99.200 -91.000 HIS 92 0.900 93.547 -31.267 -18.227 -99.200 -91.000 HIS 93 0.900 97.088 -25.857 -13.228 -99.200 -91.000 HIS 94 0.900 102.830 -31.013 -16.350 -99.200 -91.000 HIS 95 0.900 105.183 -24.086 -15.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA11 MET 1 HA 0.04 -0.15 0.19 -0.75 4.52 3.85 2jsxA11 MET 1 HB2 0.01 0.04 -0.02 -0.04 2.15 2.13 2jsxA11 MET 1 HB3 0.01 -0.06 -0.14 -0.04 2.03 1.81 2jsxA11 MET 1 HG2 0.02 -0.04 0.02 -0.04 2.63 2.58 2jsxA11 MET 1 HG3 0.01 0.02 0.02 -0.04 2.56 2.57 2jsxA11 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2jsxA11 HIS 2 H 0.11 -0.04 0.07 -0.55 8.41 8.01 2jsxA11 HIS 2 HA -0.01 0.23 0.94 -0.75 4.63 5.04 2jsxA11 HIS 2 HB2 -0.00 -0.09 0.12 -0.04 3.26 3.26 2jsxA11 HIS 2 HB3 -0.00 -0.12 0.17 -0.04 3.20 3.21 2jsxA11 HIS 2 HD2 -0.01 -0.00 0.08 -0.04 6.97 6.99 2jsxA11 HIS 2 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2jsxA11 THR 3 H 0.09 -0.11 0.07 -0.55 8.28 7.78 2jsxA11 THR 3 HA 0.01 -0.12 0.34 -0.75 4.39 3.86 2jsxA11 THR 3 HB -0.06 -0.04 0.06 -0.04 4.32 4.24 2jsxA11 THR 3 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.11 2jsxA11 ASN 4 H -0.04 -0.02 0.05 -0.55 8.53 7.98 2jsxA11 ASN 4 HA -0.21 -0.12 0.40 -0.75 4.76 4.08 2jsxA11 ASN 4 HB2 -0.28 0.33 0.10 -0.04 2.88 3.00 2jsxA11 ASN 4 HB3 -0.47 0.06 0.04 -0.04 2.79 2.38 2jsxA11 ASN 4 HD21 -0.38 0.00 0.03 -0.04 7.03 6.65 2jsxA11 ASN 4 HD22 -0.17 -0.02 -0.01 -0.04 7.74 7.50 2jsxA11 TRP 5 H -0.41 0.04 0.08 -0.55 7.97 7.13 2jsxA11 TRP 5 HA 0.03 0.09 0.22 -0.75 4.62 4.21 2jsxA11 TRP 5 HB2 0.01 0.03 -0.15 -0.04 3.23 3.08 2jsxA11 TRP 5 HB3 0.01 -0.07 -0.15 -0.04 3.23 2.99 2jsxA11 TRP 5 HD1 0.00 -0.04 0.01 -0.04 7.22 7.16 2jsxA11 TRP 5 HE1 -0.00 0.01 0.00 -0.04 10.20 10.17 2jsxA11 TRP 5 HE3 -0.00 0.05 -0.54 -0.04 7.59 7.06 2jsxA11 TRP 5 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 2jsxA11 TRP 5 HZ3 -0.01 -0.02 -0.13 -0.04 7.13 6.94 2jsxA11 TRP 5 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 2jsxA11 GLN 6 H 0.25 0.75 0.31 -0.55 8.47 9.23 2jsxA11 GLN 6 HA 0.09 0.14 0.85 -0.75 4.36 4.69 2jsxA11 GLN 6 HB2 0.05 -0.00 0.08 -0.04 2.15 2.23 2jsxA11 GLN 6 HB3 0.05 0.08 0.02 -0.04 2.02 2.13 2jsxA11 GLN 6 HG2 0.18 0.17 0.10 -0.04 2.40 2.80 2jsxA11 GLN 6 HG3 0.12 -0.07 -0.03 -0.04 2.39 2.36 2jsxA11 GLN 6 HE21 0.06 -0.01 -0.22 -0.04 6.97 6.76 2jsxA11 GLN 6 HE22 0.02 -0.09 -0.09 -0.04 7.69 7.50 2jsxA11 VAL 7 H 0.14 0.14 0.16 -0.55 8.24 8.13 2jsxA11 VAL 7 HA 0.13 0.63 1.20 -0.75 4.13 5.34 2jsxA11 VAL 7 HB 0.09 -0.05 -0.02 -0.04 2.12 2.11 2jsxA11 VAL 7 HG13 0.30 0.01 -0.25 -0.04 0.97 0.99 2jsxA11 VAL 7 HG23 0.14 -0.02 -0.08 -0.04 0.95 0.95 2jsxA11 CYS 8 H 0.06 0.42 0.27 -0.55 8.50 8.70 2jsxA11 CYS 8 HA 0.05 0.06 0.56 -0.75 4.58 4.50 2jsxA11 CYS 8 HB2 0.05 -0.01 0.07 -0.04 2.97 3.04 2jsxA11 CYS 8 HB3 0.07 -0.02 0.05 -0.04 2.97 3.03 2jsxA11 SER 9 H 0.05 0.12 0.16 -0.55 8.46 8.25 2jsxA11 SER 9 HA 0.03 0.37 1.02 -0.75 4.49 5.15 2jsxA11 SER 9 HB2 0.04 0.01 0.07 -0.04 3.95 4.02 2jsxA11 SER 9 HB3 0.04 -0.03 0.14 -0.04 3.93 4.05 2jsxA11 LEU 10 H 0.02 0.67 0.41 -0.55 8.37 8.92 2jsxA11 LEU 10 HA 0.02 0.33 1.05 -0.75 4.35 5.00 2jsxA11 LEU 10 HB2 0.01 -0.08 0.18 -0.04 1.64 1.70 2jsxA11 LEU 10 HB3 0.00 0.01 -0.11 -0.04 1.64 1.51 2jsxA11 LEU 10 HG 0.02 0.09 -0.32 -0.04 1.64 1.39 2jsxA11 LEU 10 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2jsxA11 LEU 10 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2jsxA11 VAL 11 H 0.02 0.74 0.24 -0.55 8.24 8.69 2jsxA11 VAL 11 HA 0.01 0.24 1.11 -0.75 4.13 4.74 2jsxA11 VAL 11 HB 0.01 -0.05 0.23 -0.04 2.12 2.27 2jsxA11 VAL 11 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2jsxA11 VAL 11 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 2jsxA11 VAL 12 H 0.01 0.89 0.37 -0.55 8.24 8.96 2jsxA11 VAL 12 HA 0.00 0.18 0.89 -0.75 4.13 4.45 2jsxA11 VAL 12 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 2jsxA11 VAL 12 HG13 0.02 0.00 -0.26 -0.04 0.97 0.69 2jsxA11 VAL 12 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2jsxA11 GLN 13 H 0.00 0.90 0.44 -0.55 8.47 9.27 2jsxA11 GLN 13 HA 0.01 0.16 0.95 -0.75 4.36 4.72 2jsxA11 GLN 13 HB2 0.00 -0.00 0.13 -0.04 2.15 2.25 2jsxA11 GLN 13 HB3 0.00 -0.14 0.37 -0.04 2.02 2.21 2jsxA11 GLN 13 HG2 0.00 0.02 -0.15 -0.04 2.40 2.24 2jsxA11 GLN 13 HG3 0.00 0.05 0.03 -0.04 2.39 2.44 2jsxA11 GLN 13 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jsxA11 GLN 13 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 2jsxA11 ALA 14 H 0.01 0.82 0.38 -0.55 8.40 9.06 2jsxA11 ALA 14 HA 0.01 0.24 1.04 -0.75 4.34 4.88 2jsxA11 ALA 14 HB3 0.01 -0.03 -0.16 -0.04 1.41 1.19 2jsxA11 LYS 15 H 0.01 0.46 0.22 -0.55 8.42 8.56 2jsxA11 LYS 15 HA 0.00 0.09 0.65 -0.75 4.32 4.31 2jsxA11 LYS 15 HB2 0.01 -0.00 0.19 -0.04 1.87 2.02 2jsxA11 LYS 15 HB3 0.00 -0.16 -0.02 -0.04 1.79 1.57 2jsxA11 LYS 15 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 2jsxA11 LYS 15 HG3 0.00 0.01 0.06 -0.04 1.46 1.50 2jsxA11 LYS 15 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 2jsxA11 LYS 15 HD3 0.01 0.07 0.16 -0.04 1.68 1.88 2jsxA11 LYS 15 HE2 0.00 0.12 -0.05 -0.04 2.99 3.02 2jsxA11 LYS 15 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2jsxA11 SER 16 H 0.00 0.26 0.28 -0.55 8.46 8.45 2jsxA11 SER 16 HA 0.00 0.07 0.36 -0.75 4.49 4.17 2jsxA11 SER 16 HB2 0.00 -0.07 0.11 -0.04 3.95 3.94 2jsxA11 SER 16 HB3 0.00 0.21 0.07 -0.04 3.93 4.17 2jsxA11 GLU 17 H 0.00 0.10 -0.22 -0.55 8.60 7.94 2jsxA11 GLU 17 HA 0.00 0.16 0.50 -0.75 4.29 4.20 2jsxA11 GLU 17 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 2jsxA11 GLU 17 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 2jsxA11 GLU 17 HG2 0.00 -0.09 -0.01 -0.04 2.34 2.20 2jsxA11 GLU 17 HG3 0.00 0.03 -0.27 -0.04 2.34 2.06 2jsxA11 ARG 18 H 0.00 0.46 -0.58 -0.55 8.46 7.78 2jsxA11 ARG 18 HA 0.00 0.23 0.90 -0.75 4.34 4.71 2jsxA11 ARG 18 HB2 0.00 0.03 -0.10 -0.04 1.90 1.78 2jsxA11 ARG 18 HB3 0.00 0.08 0.07 -0.04 1.80 1.92 2jsxA11 ARG 18 HG2 0.00 -0.16 0.17 -0.04 1.67 1.64 2jsxA11 ARG 18 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 2jsxA11 ARG 18 HD2 0.00 0.06 -0.00 -0.04 3.22 3.25 2jsxA11 ARG 18 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2jsxA11 ILE 19 H 0.00 0.30 -0.22 -0.55 8.25 7.78 2jsxA11 ILE 19 HA 0.00 0.07 0.21 -0.75 4.18 3.71 2jsxA11 ILE 19 HB 0.00 0.06 0.11 -0.04 1.89 2.02 2jsxA11 ILE 19 HG12 0.00 0.08 0.13 -0.04 1.49 1.66 2jsxA11 ILE 19 HG13 0.00 -0.03 0.06 -0.04 1.21 1.19 2jsxA11 ILE 19 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 2jsxA11 ILE 19 HD13 0.01 -0.00 -0.30 -0.04 0.88 0.55 2jsxA11 SER 20 H -0.00 0.17 -0.19 -0.55 8.46 7.90 2jsxA11 SER 20 HA -0.01 0.09 0.31 -0.75 4.49 4.13 2jsxA11 SER 20 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.92 2jsxA11 SER 20 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2jsxA11 ASP 21 H -0.00 0.11 -0.53 -0.55 8.40 7.43 2jsxA11 ASP 21 HA -0.01 0.11 0.41 -0.75 4.63 4.38 2jsxA11 ASP 21 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.72 2jsxA11 ASP 21 HB3 -0.00 0.18 0.19 -0.04 2.70 3.03 2jsxA11 ILE 22 H 0.00 0.64 0.04 -0.55 8.25 8.38 2jsxA11 ILE 22 HA 0.01 0.03 0.27 -0.75 4.18 3.74 2jsxA11 ILE 22 HB 0.01 0.05 0.02 -0.04 1.89 1.92 2jsxA11 ILE 22 HG12 0.02 -0.12 -0.05 -0.04 1.49 1.29 2jsxA11 ILE 22 HG13 0.01 0.17 0.08 -0.04 1.21 1.42 2jsxA11 ILE 22 HG23 0.03 0.00 -0.20 -0.04 0.93 0.72 2jsxA11 ILE 22 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 2jsxA11 SER 23 H 0.00 0.71 -0.11 -0.55 8.46 8.52 2jsxA11 SER 23 HA 0.01 0.00 0.27 -0.75 4.49 4.02 2jsxA11 SER 23 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2jsxA11 SER 23 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2jsxA11 THR 24 H -0.02 0.31 -0.45 -0.55 8.28 7.58 2jsxA11 THR 24 HA -0.03 0.05 0.24 -0.75 4.39 3.89 2jsxA11 THR 24 HB -0.03 0.13 0.14 -0.04 4.32 4.51 2jsxA11 THR 24 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 2jsxA11 GLN 25 H -0.04 0.27 -0.29 -0.55 8.47 7.86 2jsxA11 GLN 25 HA -0.17 0.07 0.46 -0.75 4.36 3.96 2jsxA11 GLN 25 HB2 -0.03 0.11 0.20 -0.04 2.15 2.39 2jsxA11 GLN 25 HB3 -0.04 -0.03 0.00 -0.04 2.02 1.90 2jsxA11 GLN 25 HG2 -0.09 -0.01 0.02 -0.04 2.40 2.28 2jsxA11 GLN 25 HG3 -0.06 0.04 0.01 -0.04 2.39 2.34 2jsxA11 GLN 25 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 2jsxA11 GLN 25 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2jsxA11 LEU 26 H 0.01 0.60 -0.08 -0.55 8.37 8.35 2jsxA11 LEU 26 HA 0.33 0.06 0.44 -0.75 4.35 4.42 2jsxA11 LEU 26 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 2jsxA11 LEU 26 HB3 0.12 -0.06 -0.07 -0.04 1.64 1.59 2jsxA11 LEU 26 HG 0.08 0.24 -0.03 -0.04 1.64 1.89 2jsxA11 LEU 26 HD13 0.04 -0.04 -0.17 -0.04 0.93 0.72 2jsxA11 LEU 26 HD23 0.18 0.00 -0.04 -0.04 0.89 0.99 2jsxA11 ASN 27 H -0.02 0.46 -0.25 -0.55 8.53 8.17 2jsxA11 ASN 27 HA 0.00 0.25 0.42 -0.75 4.76 4.68 2jsxA11 ASN 27 HB2 -0.04 0.09 0.12 -0.04 2.88 3.01 2jsxA11 ASN 27 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.83 2jsxA11 ASN 27 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 2jsxA11 ASN 27 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.62 2jsxA11 ALA 28 H -0.21 0.18 -0.91 -0.55 8.40 6.91 2jsxA11 ALA 28 HA -0.12 0.06 0.68 -0.75 4.34 4.21 2jsxA11 ALA 28 HB3 -0.31 0.03 0.10 -0.04 1.41 1.19 2jsxA11 PHE 29 H -0.12 0.33 -0.15 -0.55 8.34 7.84 2jsxA11 PHE 29 HA -0.01 0.05 0.41 -0.75 4.62 4.32 2jsxA11 PHE 29 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 2jsxA11 PHE 29 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.02 2jsxA11 PHE 29 HD2 -0.01 0.04 0.06 -0.04 7.28 7.33 2jsxA11 PHE 29 HE2 -0.01 -0.06 -0.12 -0.04 7.38 7.15 2jsxA11 PHE 29 HZ -0.00 -0.01 -0.13 -0.04 7.32 7.13 2jsxA11 PRO 30 HA 0.03 0.05 0.38 -0.51 4.44 4.39 2jsxA11 PRO 30 HB2 0.04 -0.01 0.18 -0.04 2.28 2.45 2jsxA11 PRO 30 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 2jsxA11 PRO 30 HG2 0.07 -0.01 0.12 -0.04 2.03 2.16 2jsxA11 PRO 30 HG3 0.06 0.07 0.13 -0.04 2.03 2.25 2jsxA11 PRO 30 HD2 0.16 0.06 0.19 -0.04 3.68 4.05 2jsxA11 PRO 30 HD3 0.19 0.17 0.26 -0.04 3.65 4.23 2jsxA11 GLY 31 H -0.01 0.20 0.24 -0.55 8.43 8.32 2jsxA11 GLY 31 HA2 -0.08 -0.05 0.37 -0.51 4.01 3.75 2jsxA11 GLY 31 HA3 -0.03 0.27 0.60 -0.51 4.01 4.34 2jsxA11 CYS 32 H 0.04 0.44 -0.48 -0.55 8.50 7.95 2jsxA11 CYS 32 HA 0.01 0.09 0.76 -0.75 4.58 4.68 2jsxA11 CYS 32 HB2 0.08 -0.06 -0.16 -0.04 2.97 2.79 2jsxA11 CYS 32 HB3 0.18 0.16 0.03 -0.04 2.97 3.30 2jsxA11 GLU 33 H -0.01 0.62 0.29 -0.55 8.60 8.95 2jsxA11 GLU 33 HA -0.00 0.17 0.76 -0.75 4.29 4.47 2jsxA11 GLU 33 HB2 -0.05 0.06 -0.13 -0.04 2.09 1.94 2jsxA11 GLU 33 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 2jsxA11 GLU 33 HG2 -0.02 -0.00 -0.57 -0.04 2.34 1.70 2jsxA11 GLU 33 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2jsxA11 VAL 34 H 0.00 0.23 0.05 -0.55 8.24 7.96 2jsxA11 VAL 34 HA 0.01 0.14 0.87 -0.75 4.13 4.40 2jsxA11 VAL 34 HB 0.00 0.02 0.12 -0.04 2.12 2.22 2jsxA11 VAL 34 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.64 2jsxA11 VAL 34 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2jsxA11 ALA 35 H 0.00 0.49 0.34 -0.55 8.40 8.69 2jsxA11 ALA 35 HA -0.01 0.13 0.55 -0.75 4.34 4.26 2jsxA11 ALA 35 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2jsxA11 VAL 36 H 0.01 0.33 0.14 -0.55 8.24 8.16 2jsxA11 VAL 36 HA 0.00 0.22 0.93 -0.75 4.13 4.52 2jsxA11 VAL 36 HB 0.01 -0.09 0.16 -0.04 2.12 2.16 2jsxA11 VAL 36 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 2jsxA11 VAL 36 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 2jsxA11 SER 37 H 0.00 0.28 0.05 -0.55 8.46 8.25 2jsxA11 SER 37 HA 0.01 0.17 1.08 -0.75 4.49 4.99 2jsxA11 SER 37 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 2jsxA11 SER 37 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2jsxA11 ASP 38 H 0.01 0.66 0.14 -0.55 8.40 8.65 2jsxA11 ASP 38 HA 0.00 0.20 1.09 -0.75 4.63 5.17 2jsxA11 ASP 38 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 2jsxA11 ASP 38 HB3 0.01 0.04 0.27 -0.04 2.70 2.98 2jsxA11 ALA 39 H 0.00 0.27 -0.04 -0.55 8.40 8.08 2jsxA11 ALA 39 HA 0.00 0.04 0.47 -0.75 4.34 4.10 2jsxA11 ALA 39 HB3 0.00 0.04 0.08 -0.04 1.41 1.48 2jsxA11 PRO 40 HA 0.00 0.07 0.36 -0.51 4.44 4.37 2jsxA11 PRO 40 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2jsxA11 PRO 40 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA11 PRO 40 HG2 0.00 -0.08 -0.02 -0.04 2.03 1.89 2jsxA11 PRO 40 HG3 0.00 0.10 0.05 -0.04 2.03 2.14 2jsxA11 PRO 40 HD2 0.00 -0.08 0.13 -0.04 3.68 3.69 2jsxA11 PRO 40 HD3 0.00 0.17 0.10 -0.04 3.65 3.88 2jsxA11 SER 41 H 0.00 0.08 -0.28 -0.55 8.46 7.72 2jsxA11 SER 41 HA 0.00 0.19 0.80 -0.75 4.49 4.73 2jsxA11 SER 41 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2jsxA11 SER 41 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2jsxA11 GLY 42 H 0.00 0.30 0.02 -0.55 8.43 8.20 2jsxA11 GLY 42 HA2 0.00 -0.05 0.31 -0.51 4.01 3.77 2jsxA11 GLY 42 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 2jsxA11 GLN 43 H 0.01 0.24 0.16 -0.55 8.47 8.33 2jsxA11 GLN 43 HA 0.01 0.37 1.12 -0.75 4.36 5.11 2jsxA11 GLN 43 HB2 0.01 -0.08 0.07 -0.04 2.15 2.10 2jsxA11 GLN 43 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 2jsxA11 GLN 43 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 2jsxA11 GLN 43 HG3 0.01 0.01 -0.49 -0.04 2.39 1.88 2jsxA11 GLN 43 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 2jsxA11 GLN 43 HE22 0.00 0.09 -0.08 -0.04 7.69 7.66 2jsxA11 LEU 44 H 0.01 0.86 0.37 -0.55 8.37 9.06 2jsxA11 LEU 44 HA 0.01 0.17 1.11 -0.75 4.35 4.89 2jsxA11 LEU 44 HB2 0.01 0.01 0.08 -0.04 1.64 1.70 2jsxA11 LEU 44 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2jsxA11 LEU 44 HG 0.01 0.03 -0.33 -0.04 1.64 1.31 2jsxA11 LEU 44 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 2jsxA11 LEU 44 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 2jsxA11 ILE 45 H 0.01 0.85 0.40 -0.55 8.25 8.96 2jsxA11 ILE 45 HA 0.01 0.34 1.15 -0.75 4.18 4.93 2jsxA11 ILE 45 HB 0.01 -0.17 0.30 -0.04 1.89 1.99 2jsxA11 ILE 45 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 2jsxA11 ILE 45 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 2jsxA11 ILE 45 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 2jsxA11 ILE 45 HD13 0.01 0.02 -0.08 -0.04 0.88 0.80 2jsxA11 VAL 46 H 0.02 0.78 0.40 -0.55 8.24 8.89 2jsxA11 VAL 46 HA 0.01 0.19 1.15 -0.75 4.13 4.73 2jsxA11 VAL 46 HB 0.02 -0.00 0.11 -0.04 2.12 2.20 2jsxA11 VAL 46 HG13 0.03 0.01 -0.30 -0.04 0.97 0.67 2jsxA11 VAL 46 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.70 2jsxA11 VAL 47 H 0.00 0.91 0.40 -0.55 8.24 9.00 2jsxA11 VAL 47 HA 0.02 0.23 1.06 -0.75 4.13 4.69 2jsxA11 VAL 47 HB -0.03 0.04 0.17 -0.04 2.12 2.27 2jsxA11 VAL 47 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2jsxA11 VAL 47 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 2jsxA11 VAL 48 H 0.02 0.49 0.23 -0.55 8.24 8.42 2jsxA11 VAL 48 HA -0.01 0.29 0.96 -0.75 4.13 4.63 2jsxA11 VAL 48 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 2jsxA11 VAL 48 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2jsxA11 VAL 48 HG23 -0.00 -0.00 -0.19 -0.04 0.95 0.72 2jsxA11 GLU 49 H -0.05 0.77 0.22 -0.55 8.60 9.00 2jsxA11 GLU 49 HA 0.10 0.24 0.85 -0.75 4.29 4.72 2jsxA11 GLU 49 HB2 -0.25 0.02 0.19 -0.04 2.09 2.01 2jsxA11 GLU 49 HB3 -0.38 -0.09 -0.04 -0.04 1.99 1.44 2jsxA11 GLU 49 HG2 -0.46 -0.03 -0.17 -0.04 2.34 1.64 2jsxA11 GLU 49 HG3 -0.26 0.09 -0.16 -0.04 2.34 1.97 2jsxA11 ALA 50 H 0.19 0.71 0.24 -0.55 8.40 8.99 2jsxA11 ALA 50 HA 0.10 0.07 0.54 -0.75 4.34 4.31 2jsxA11 ALA 50 HB3 0.06 0.02 -0.16 -0.04 1.41 1.29 2jsxA11 GLU 51 H 0.13 0.15 0.09 -0.55 8.60 8.42 2jsxA11 GLU 51 HA 0.19 0.36 0.49 -0.75 4.29 4.57 2jsxA11 GLU 51 HB2 0.16 -0.03 -0.10 -0.04 2.09 2.09 2jsxA11 GLU 51 HB3 0.11 -0.04 0.03 -0.04 1.99 2.05 2jsxA11 GLU 51 HG2 0.14 -0.03 -0.22 -0.04 2.34 2.19 2jsxA11 GLU 51 HG3 0.08 0.18 -0.48 -0.04 2.34 2.08 2jsxA11 ASP 52 H 0.08 0.01 -0.02 -0.55 8.40 7.92 2jsxA11 ASP 52 HA -0.00 0.27 0.77 -0.75 4.63 4.91 2jsxA11 ASP 52 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 2jsxA11 ASP 52 HB3 0.02 -0.10 0.07 -0.04 2.70 2.66 2jsxA11 SER 53 H -0.13 0.22 0.16 -0.55 8.46 8.17 2jsxA11 SER 53 HA -0.02 0.19 0.34 -0.75 4.49 4.24 2jsxA11 SER 53 HB2 -0.15 0.11 0.14 -0.04 3.95 4.00 2jsxA11 SER 53 HB3 -0.08 -0.04 0.16 -0.04 3.93 3.93 2jsxA11 GLU 54 H -0.02 0.10 -0.06 -0.55 8.60 8.08 2jsxA11 GLU 54 HA -0.00 0.14 0.35 -0.75 4.29 4.02 2jsxA11 GLU 54 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2jsxA11 GLU 54 HB3 -0.00 0.08 0.00 -0.04 1.99 2.03 2jsxA11 GLU 54 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 2jsxA11 GLU 54 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.27 2jsxA11 THR 55 H 0.00 -0.01 -0.35 -0.55 8.28 7.37 2jsxA11 THR 55 HA 0.01 0.10 0.37 -0.75 4.39 4.11 2jsxA11 THR 55 HB 0.03 0.08 0.06 -0.04 4.32 4.45 2jsxA11 THR 55 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 2jsxA11 LEU 56 H 0.02 0.28 -0.50 -0.55 8.37 7.62 2jsxA11 LEU 56 HA 0.02 0.09 0.36 -0.75 4.35 4.07 2jsxA11 LEU 56 HB2 0.04 0.08 0.00 -0.04 1.64 1.72 2jsxA11 LEU 56 HB3 0.02 0.20 0.18 -0.04 1.64 2.00 2jsxA11 LEU 56 HG 0.03 -0.05 -0.22 -0.04 1.64 1.36 2jsxA11 LEU 56 HD13 0.05 0.01 -0.12 -0.04 0.93 0.83 2jsxA11 LEU 56 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 2jsxA11 ILE 57 H 0.01 0.48 -0.04 -0.55 8.25 8.15 2jsxA11 ILE 57 HA -0.00 0.02 0.30 -0.75 4.18 3.74 2jsxA11 ILE 57 HB -0.00 0.07 0.18 -0.04 1.89 2.10 2jsxA11 ILE 57 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2jsxA11 ILE 57 HG13 0.01 0.32 0.13 -0.04 1.21 1.64 2jsxA11 ILE 57 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2jsxA11 ILE 57 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.77 2jsxA11 GLN 58 H -0.01 0.60 -0.17 -0.55 8.47 8.34 2jsxA11 GLN 58 HA -0.04 0.01 0.30 -0.75 4.36 3.88 2jsxA11 GLN 58 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.17 2jsxA11 GLN 58 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2jsxA11 GLN 58 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 2jsxA11 GLN 58 HG3 -0.03 0.05 -0.26 -0.04 2.39 2.11 2jsxA11 GLN 58 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.89 2jsxA11 GLN 58 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.62 2jsxA11 THR 59 H -0.04 0.41 -0.31 -0.55 8.28 7.79 2jsxA11 THR 59 HA -0.17 0.04 0.38 -0.75 4.39 3.88 2jsxA11 THR 59 HB -0.03 0.05 0.09 -0.04 4.32 4.39 2jsxA11 THR 59 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 2jsxA11 ILE 60 H -0.06 0.58 -0.16 -0.55 8.25 8.06 2jsxA11 ILE 60 HA -0.07 0.01 0.36 -0.75 4.18 3.72 2jsxA11 ILE 60 HB -0.03 0.08 0.11 -0.04 1.89 2.01 2jsxA11 ILE 60 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 2jsxA11 ILE 60 HG13 -0.01 0.29 -0.02 -0.04 1.21 1.44 2jsxA11 ILE 60 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2jsxA11 ILE 60 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 2jsxA11 GLU 61 H -0.08 0.68 -0.06 -0.55 8.60 8.60 2jsxA11 GLU 61 HA -0.07 0.02 0.38 -0.75 4.29 3.86 2jsxA11 GLU 61 HB2 -0.06 0.10 0.09 -0.04 2.09 2.18 2jsxA11 GLU 61 HB3 -0.06 -0.02 -0.00 -0.04 1.99 1.87 2jsxA11 GLU 61 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 2jsxA11 GLU 61 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.20 2jsxA11 SER 62 H -0.20 0.40 -0.39 -0.55 8.46 7.72 2jsxA11 SER 62 HA -0.23 0.01 0.36 -0.75 4.49 3.88 2jsxA11 SER 62 HB2 -0.66 0.29 0.21 -0.04 3.95 3.74 2jsxA11 SER 62 HB3 -1.37 -0.05 0.00 -0.04 3.93 2.47 2jsxA11 VAL 63 H -0.33 0.50 -0.20 -0.55 8.24 7.65 2jsxA11 VAL 63 HA -0.08 0.00 0.35 -0.75 4.13 3.65 2jsxA11 VAL 63 HB -0.11 0.30 0.18 -0.04 2.12 2.45 2jsxA11 VAL 63 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.73 2jsxA11 VAL 63 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 2jsxA11 ARG 64 H -0.10 0.36 -0.42 -0.55 8.46 7.75 2jsxA11 ARG 64 HA -0.02 0.01 0.31 -0.75 4.34 3.88 2jsxA11 ARG 64 HB2 -0.05 0.14 0.07 -0.04 1.90 2.02 2jsxA11 ARG 64 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.75 2jsxA11 ARG 64 HG2 -0.04 -0.10 -0.05 -0.04 1.67 1.44 2jsxA11 ARG 64 HG3 -0.06 0.30 0.01 -0.04 1.67 1.89 2jsxA11 ARG 64 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.96 2jsxA11 ARG 64 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 2jsxA11 ASN 65 H -0.06 0.31 -0.64 -0.55 8.53 7.59 2jsxA11 ASN 65 HA -0.00 0.09 0.57 -0.75 4.76 4.66 2jsxA11 ASN 65 HB2 -0.03 0.16 0.15 -0.04 2.88 3.12 2jsxA11 ASN 65 HB3 0.02 -0.12 0.09 -0.04 2.79 2.75 2jsxA11 ASN 65 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 2jsxA11 ASN 65 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 2jsxA11 VAL 66 H 0.03 0.30 -0.49 -0.55 8.24 7.53 2jsxA11 VAL 66 HA 0.08 -0.01 0.61 -0.75 4.13 4.06 2jsxA11 VAL 66 HB 0.07 0.11 0.07 -0.04 2.12 2.33 2jsxA11 VAL 66 HG13 0.06 -0.08 -0.09 -0.04 0.97 0.83 2jsxA11 VAL 66 HG23 0.25 0.03 -0.03 -0.04 0.95 1.17 2jsxA11 GLU 67 H 0.04 0.14 0.19 -0.55 8.60 8.42 2jsxA11 GLU 67 HA 0.02 0.12 0.35 -0.75 4.29 4.03 2jsxA11 GLU 67 HB2 0.02 -0.18 0.15 -0.04 2.09 2.03 2jsxA11 GLU 67 HB3 0.01 0.03 0.06 -0.04 1.99 2.06 2jsxA11 GLU 67 HG2 0.03 -0.05 0.19 -0.04 2.34 2.47 2jsxA11 GLU 67 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2jsxA11 GLY 68 H 0.02 0.05 -0.13 -0.55 8.43 7.83 2jsxA11 GLY 68 HA2 0.01 0.16 0.39 -0.51 4.01 4.06 2jsxA11 GLY 68 HA3 0.01 -0.10 0.31 -0.51 4.01 3.71 2jsxA11 VAL 69 H 0.02 0.42 -0.79 -0.55 8.24 7.34 2jsxA11 VAL 69 HA 0.01 0.01 0.86 -0.75 4.13 4.26 2jsxA11 VAL 69 HB 0.02 0.30 0.03 -0.04 2.12 2.43 2jsxA11 VAL 69 HG13 0.00 -0.01 -0.31 -0.04 0.97 0.62 2jsxA11 VAL 69 HG23 0.03 -0.04 -0.12 -0.04 0.95 0.78 2jsxA11 LEU 70 H 0.00 0.58 0.34 -0.55 8.37 8.75 2jsxA11 LEU 70 HA 0.00 0.17 0.70 -0.75 4.35 4.46 2jsxA11 LEU 70 HB2 0.00 -0.00 0.16 -0.04 1.64 1.76 2jsxA11 LEU 70 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2jsxA11 LEU 70 HG 0.00 0.06 -0.12 -0.04 1.64 1.54 2jsxA11 LEU 70 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 2jsxA11 LEU 70 HD23 0.00 0.01 -0.12 -0.04 0.89 0.75 2jsxA11 ALA 71 H 0.00 0.34 0.29 -0.55 8.40 8.48 2jsxA11 ALA 71 HA -0.01 0.21 0.96 -0.75 4.34 4.75 2jsxA11 ALA 71 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 2jsxA11 VAL 72 H -0.02 0.25 0.09 -0.55 8.24 8.02 2jsxA11 VAL 72 HA -0.00 0.24 1.00 -0.75 4.13 4.61 2jsxA11 VAL 72 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2jsxA11 VAL 72 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2jsxA11 VAL 72 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2jsxA11 SER 73 H 0.00 0.82 0.20 -0.55 8.46 8.93 2jsxA11 SER 73 HA -0.01 0.13 0.76 -0.75 4.49 4.62 2jsxA11 SER 73 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 2jsxA11 SER 73 HB3 0.01 -0.13 0.23 -0.04 3.93 4.00 2jsxA11 LEU 74 H -0.01 0.22 0.11 -0.55 8.37 8.14 2jsxA11 LEU 74 HA 0.03 0.15 0.73 -0.75 4.35 4.50 2jsxA11 LEU 74 HB2 -0.03 0.06 0.03 -0.04 1.64 1.65 2jsxA11 LEU 74 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 2jsxA11 LEU 74 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 2jsxA11 LEU 74 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2jsxA11 LEU 74 HD23 0.12 0.04 -0.11 -0.04 0.89 0.89 2jsxA11 VAL 75 H 0.06 0.68 0.32 -0.55 8.24 8.75 2jsxA11 VAL 75 HA 0.06 0.03 0.24 -0.75 4.13 3.70 2jsxA11 VAL 75 HB 0.06 0.11 0.19 -0.04 2.12 2.45 2jsxA11 VAL 75 HG13 0.11 -0.01 0.08 -0.04 0.97 1.10 2jsxA11 VAL 75 HG23 0.07 -0.01 0.05 -0.04 0.95 1.02 2jsxA11 TYR 76 H 0.17 0.07 -0.48 -0.55 8.29 7.50 2jsxA11 TYR 76 HA 0.04 0.20 0.98 -0.75 4.56 5.04 2jsxA11 TYR 76 HB2 0.04 -0.00 -0.12 -0.04 3.06 2.93 2jsxA11 TYR 76 HB3 0.05 -0.02 0.15 -0.04 2.98 3.12 2jsxA11 TYR 76 HD2 0.03 0.00 -0.02 -0.04 7.15 7.12 2jsxA11 TYR 76 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2jsxA11 HIS 77 H -0.05 0.39 0.07 -0.55 8.41 8.28 2jsxA11 HIS 77 HA -0.11 0.04 0.43 -0.75 4.63 4.23 2jsxA11 HIS 77 HB2 0.01 0.08 -0.03 -0.04 3.26 3.28 2jsxA11 HIS 77 HB3 -0.02 0.04 -0.01 -0.04 3.20 3.17 2jsxA11 HIS 77 HD2 -0.03 -0.02 -0.27 -0.04 6.97 6.61 2jsxA11 HIS 77 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.69 2jsxA11 GLN 78 H -0.59 0.21 0.17 -0.55 8.47 7.72 2jsxA11 GLN 78 HA -0.15 0.26 0.86 -0.75 4.36 4.58 2jsxA11 GLN 78 HB2 -0.15 0.03 0.02 -0.04 2.15 2.00 2jsxA11 GLN 78 HB3 -0.21 0.09 -0.07 -0.04 2.02 1.79 2jsxA11 GLN 78 HG2 -0.31 -0.05 -0.03 -0.04 2.40 1.98 2jsxA11 GLN 78 HG3 -0.20 -0.05 -0.11 -0.04 2.39 1.99 2jsxA11 GLN 78 HE21 -0.16 -0.02 -0.05 -0.04 6.97 6.70 2jsxA11 GLN 78 HE22 -0.08 0.03 -0.04 -0.04 7.69 7.55 2jsxA11 GLN 79 H -0.09 0.21 0.07 -0.55 8.47 8.11 2jsxA11 GLN 79 HA -0.06 0.07 0.51 -0.75 4.36 4.12 2jsxA11 GLN 79 HB2 -0.03 -0.03 0.23 -0.04 2.15 2.28 2jsxA11 GLN 79 HB3 -0.01 0.04 0.20 -0.04 2.02 2.21 2jsxA11 GLN 79 HG2 0.02 0.00 0.11 -0.04 2.40 2.49 2jsxA11 GLN 79 HG3 0.05 0.14 0.12 -0.04 2.39 2.66 2jsxA11 GLN 79 HE21 0.20 0.02 -0.21 -0.04 6.97 6.94 2jsxA11 GLN 79 HE22 0.20 0.07 -0.18 -0.04 7.69 7.74 2jsxA11 GLU 80 H -0.16 0.48 0.31 -0.55 8.60 8.69 2jsxA11 GLU 80 HA -0.05 0.21 0.84 -0.75 4.29 4.54 2jsxA11 GLU 80 HB2 -0.08 -0.06 0.16 -0.04 2.09 2.07 2jsxA11 GLU 80 HB3 -0.05 0.04 0.02 -0.04 1.99 1.95 2jsxA11 GLU 80 HG2 -0.08 0.04 -0.16 -0.04 2.34 2.10 2jsxA11 GLU 80 HG3 -0.16 0.05 -0.27 -0.04 2.34 1.92 2jsxA11 GLU 81 H -0.04 0.14 0.16 -0.55 8.60 8.31 2jsxA11 GLU 81 HA -0.00 0.14 0.39 -0.75 4.29 4.07 2jsxA11 GLU 81 HB2 0.03 0.01 0.06 -0.04 2.09 2.16 2jsxA11 GLU 81 HB3 0.02 0.05 0.11 -0.04 1.99 2.12 2jsxA11 GLU 81 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2jsxA11 GLU 81 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2jsxA11 GLN 82 H 0.01 0.01 -0.54 -0.55 8.47 7.40 2jsxA11 GLN 82 HA 0.01 0.08 0.45 -0.75 4.36 4.15 2jsxA11 GLN 82 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 2jsxA11 GLN 82 HB3 0.03 0.13 -0.05 -0.04 2.02 2.09 2jsxA11 GLN 82 HG2 0.09 -0.09 -0.07 -0.04 2.40 2.29 2jsxA11 GLN 82 HG3 0.08 -0.00 0.12 -0.04 2.39 2.54 2jsxA11 GLN 82 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.95 2jsxA11 GLN 82 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2jsxA11 GLY 83 H 0.00 0.07 -0.14 -0.55 8.43 7.82 2jsxA11 GLY 83 HA2 0.00 0.15 0.43 -0.51 4.01 4.08 2jsxA11 GLY 83 HA3 -0.01 0.16 0.36 -0.51 4.01 4.02 2jsxA11 GLU 84 H -0.01 0.20 0.06 -0.55 8.60 8.31 2jsxA11 GLU 84 HA -0.00 0.22 0.48 -0.75 4.29 4.23 2jsxA11 GLU 84 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2jsxA11 GLU 84 HB3 -0.01 0.03 0.15 -0.04 1.99 2.13 2jsxA11 GLU 84 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.30 2jsxA11 GLU 84 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2jsxA11 GLU 85 H 0.00 -0.06 -0.82 -0.55 8.60 7.17 2jsxA11 GLU 85 HA 0.01 0.00 0.25 -0.75 4.29 3.80 2jsxA11 GLU 85 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 2jsxA11 GLU 85 HB3 0.01 0.05 -0.09 -0.04 1.99 1.92 2jsxA11 GLU 85 HG2 0.01 -0.39 -0.03 -0.04 2.34 1.88 2jsxA11 GLU 85 HG3 0.01 0.06 0.00 -0.04 2.34 2.38 2jsxA11 THR 86 H 0.01 0.13 0.14 -0.55 8.28 8.01 2jsxA11 THR 86 HA 0.02 0.22 0.98 -0.75 4.39 4.85 2jsxA11 THR 86 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 2jsxA11 THR 86 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2jsxA11 PRO 87 HA 0.02 0.14 0.64 -0.51 4.44 4.73 2jsxA11 PRO 87 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2jsxA11 PRO 87 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2jsxA11 PRO 87 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 2jsxA11 PRO 87 HG3 0.01 0.05 -0.01 -0.04 2.03 2.05 2jsxA11 PRO 87 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2jsxA11 PRO 87 HD3 0.02 0.45 -0.11 -0.04 3.65 3.97 2jsxA11 ARG 88 H 0.04 0.16 -0.07 -0.55 8.46 8.04 2jsxA11 ARG 88 HA 0.00 0.15 0.61 -0.75 4.34 4.35 2jsxA11 ARG 88 HB2 0.13 0.00 0.16 -0.04 1.90 2.15 2jsxA11 ARG 88 HB3 0.06 0.01 -0.02 -0.04 1.80 1.81 2jsxA11 ARG 88 HG2 0.01 0.05 -0.10 -0.04 1.67 1.58 2jsxA11 ARG 88 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.61 2jsxA11 ARG 88 HD2 0.09 0.00 0.01 -0.04 3.22 3.28 2jsxA11 ARG 88 HD3 0.07 0.00 -0.02 -0.04 3.22 3.23 2jsxA11 SER 89 H 0.01 0.27 0.10 -0.55 8.46 8.30 2jsxA11 SER 89 HA 0.12 0.14 0.89 -0.75 4.49 4.89 2jsxA11 SER 89 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 2jsxA11 SER 89 HB3 0.12 0.04 0.01 -0.04 3.93 4.05 2jsxA11 HIS 90 H 0.29 0.21 0.08 -0.55 8.41 8.45 2jsxA11 HIS 90 HA 0.08 0.13 0.58 -0.75 4.63 4.66 2jsxA11 HIS 90 HB2 0.06 0.00 -0.00 -0.04 3.26 3.28 2jsxA11 HIS 90 HB3 0.07 0.00 -0.06 -0.04 3.20 3.17 2jsxA11 HIS 90 HD2 0.01 0.18 -0.19 -0.04 6.97 6.92 2jsxA11 HIS 90 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 2jsxA11 HIS 91 H 0.24 0.17 0.05 -0.55 8.41 8.33 2jsxA11 HIS 91 HA 0.10 0.21 0.94 -0.75 4.63 5.13 2jsxA11 HIS 91 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 2jsxA11 HIS 91 HB3 0.03 -0.02 0.24 -0.04 3.20 3.41 2jsxA11 HIS 91 HD2 -0.13 0.04 0.03 -0.04 6.97 6.86 2jsxA11 HIS 91 HE1 -0.14 -0.03 -0.02 -0.04 7.75 7.52 2jsxA11 HIS 92 H 0.31 0.37 -0.10 -0.55 8.41 8.44 2jsxA11 HIS 92 HA -0.04 0.19 0.67 -0.75 4.63 4.69 2jsxA11 HIS 92 HB2 0.07 -0.02 -0.24 -0.04 3.26 3.03 2jsxA11 HIS 92 HB3 0.05 0.02 -0.00 -0.04 3.20 3.22 2jsxA11 HIS 92 HD2 0.03 0.05 0.05 -0.04 6.97 7.05 2jsxA11 HIS 92 HE1 0.00 -0.01 0.03 -0.04 7.75 7.72 2jsxA11 HIS 93 H -0.27 0.28 0.00 -0.55 8.41 7.87 2jsxA11 HIS 93 HA -0.06 0.08 0.61 -0.75 4.63 4.51 2jsxA11 HIS 93 HB2 0.02 -0.19 0.05 -0.04 3.26 3.11 2jsxA11 HIS 93 HB3 -0.00 0.15 -0.16 -0.04 3.20 3.15 2jsxA11 HIS 93 HD2 0.01 -0.31 0.02 -0.04 6.97 6.65 2jsxA11 HIS 93 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 2jsxA11 HIS 94 H 0.22 0.08 0.15 -0.55 8.41 8.31 2jsxA11 HIS 94 HA -0.19 0.22 0.82 -0.75 4.63 4.73 2jsxA11 HIS 94 HB2 0.08 -0.06 0.10 -0.04 3.26 3.34 2jsxA11 HIS 94 HB3 -0.09 0.05 0.03 -0.04 3.20 3.14 2jsxA11 HIS 94 HD2 -0.07 -0.05 -0.07 -0.04 6.97 6.74 2jsxA11 HIS 94 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2jsxA11 HIS 95 H 0.26 -0.07 0.04 -0.55 8.41 8.09 2jsxA11 HIS 95 HA 0.06 0.31 0.72 -0.75 4.63 4.96 2jsxA11 HIS 95 HB2 0.06 -0.02 0.07 -0.04 3.26 3.33 2jsxA11 HIS 95 HB3 0.06 0.05 0.06 -0.04 3.20 3.32 2jsxA11 HIS 95 HD2 0.03 -0.08 -0.10 -0.04 6.97 6.78 2jsxA11 HIS 95 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70