============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 7 0.840 -0.579 5.557 -15.002 -99.200 -91.000 HIS 26 0.900 -4.456 16.472 8.057 -99.200 -91.000 PHE 61 1.000 1.670 -2.503 -3.221 -99.200 -91.000 HIS 75 0.900 27.481 -2.039 12.733 -99.200 -91.000 HIS 78 0.900 32.747 2.827 11.525 -99.200 -91.000 HIS 79 0.900 31.339 8.649 7.831 -99.200 -91.000 HIS 80 0.900 28.545 4.329 1.662 -99.200 -91.000 HIS 81 0.900 23.505 0.416 7.720 -99.200 -91.000 HIS 82 0.900 22.077 9.703 7.874 -99.200 -91.000 HIS 83 0.900 17.326 6.440 8.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpqB1 MET 1 HA 0.00 -0.04 0.18 -0.75 4.52 3.91 2jpqB1 MET 1 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.06 2jpqB1 MET 1 HB3 0.00 0.02 -0.12 -0.04 2.03 1.89 2jpqB1 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 2jpqB1 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.53 2jpqB1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2jpqB1 PRO 2 HA 0.00 0.09 0.49 -0.51 4.44 4.51 2jpqB1 PRO 2 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.30 2jpqB1 PRO 2 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2jpqB1 PRO 2 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 2jpqB1 PRO 2 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2jpqB1 PRO 2 HD2 0.00 0.08 0.13 -0.04 3.68 3.85 2jpqB1 PRO 2 HD3 0.00 0.11 0.11 -0.04 3.65 3.84 2jpqB1 ILE 3 H 0.01 0.41 0.25 -0.55 8.25 8.37 2jpqB1 ILE 3 HA 0.01 0.04 0.81 -0.75 4.18 4.29 2jpqB1 ILE 3 HB 0.01 0.01 -0.16 -0.04 1.89 1.72 2jpqB1 ILE 3 HG12 0.04 0.01 -0.32 -0.04 1.49 1.17 2jpqB1 ILE 3 HG13 0.03 -0.09 -0.01 -0.04 1.21 1.10 2jpqB1 ILE 3 HG23 0.02 0.09 0.04 -0.04 0.93 1.03 2jpqB1 ILE 3 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 2jpqB1 THR 4 H 0.01 0.06 0.01 -0.55 8.28 7.82 2jpqB1 THR 4 HA 0.02 -0.08 0.36 -0.75 4.39 3.93 2jpqB1 THR 4 HB 0.05 0.28 0.20 -0.04 4.32 4.81 2jpqB1 THR 4 HG23 0.08 0.03 -0.00 -0.04 1.22 1.28 2jpqB1 SER 5 H -0.00 0.05 0.09 -0.55 8.46 8.05 2jpqB1 SER 5 HA -0.12 0.03 0.43 -0.75 4.49 4.07 2jpqB1 SER 5 HB2 -0.33 0.03 0.07 -0.04 3.95 3.68 2jpqB1 SER 5 HB3 -0.63 -0.06 0.03 -0.04 3.93 3.22 2jpqB1 LYS 6 H -0.12 0.06 0.17 -0.55 8.42 7.97 2jpqB1 LYS 6 HA 0.05 0.18 0.46 -0.75 4.32 4.26 2jpqB1 LYS 6 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2jpqB1 LYS 6 HB3 -0.03 -0.09 0.17 -0.04 1.79 1.79 2jpqB1 LYS 6 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2jpqB1 LYS 6 HG3 0.04 0.22 -0.23 -0.04 1.46 1.44 2jpqB1 LYS 6 HD2 0.05 0.03 0.06 -0.04 1.69 1.79 2jpqB1 LYS 6 HD3 0.02 0.04 0.02 -0.04 1.68 1.73 2jpqB1 LYS 6 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2jpqB1 LYS 6 HE3 0.04 -0.12 -0.04 -0.04 2.99 2.83 2jpqB1 TYR 7 H -0.21 -0.04 -0.01 -0.55 8.29 7.48 2jpqB1 TYR 7 HA 0.00 0.01 0.26 -0.75 4.56 4.08 2jpqB1 TYR 7 HB2 0.00 0.33 0.07 -0.04 3.06 3.42 2jpqB1 TYR 7 HB3 -0.00 -0.23 0.22 -0.04 2.98 2.93 2jpqB1 TYR 7 HD2 -0.00 0.11 -0.23 -0.04 7.15 6.99 2jpqB1 TYR 7 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 2jpqB1 THR 8 H 0.19 0.12 0.15 -0.55 8.28 8.19 2jpqB1 THR 8 HA 0.06 0.19 0.87 -0.75 4.39 4.75 2jpqB1 THR 8 HB 0.04 -0.12 0.07 -0.04 4.32 4.26 2jpqB1 THR 8 HG23 0.04 0.04 0.03 -0.04 1.22 1.28 2jpqB1 ASP 9 H 0.04 0.23 0.16 -0.55 8.40 8.28 2jpqB1 ASP 9 HA 0.04 0.18 0.34 -0.75 4.63 4.44 2jpqB1 ASP 9 HB2 0.02 0.05 0.07 -0.04 2.71 2.82 2jpqB1 ASP 9 HB3 0.03 0.11 0.11 -0.04 2.70 2.91 2jpqB1 GLU 10 H 0.02 0.08 -0.12 -0.55 8.60 8.04 2jpqB1 GLU 10 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2jpqB1 GLU 10 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 2jpqB1 GLU 10 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 2jpqB1 GLU 10 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2jpqB1 GLU 10 HG3 0.02 -0.10 0.08 -0.04 2.34 2.29 2jpqB1 GLN 11 H 0.02 0.05 -0.48 -0.55 8.47 7.51 2jpqB1 GLN 11 HA -0.01 0.07 0.40 -0.75 4.36 4.07 2jpqB1 GLN 11 HB2 0.01 -0.10 0.14 -0.04 2.15 2.16 2jpqB1 GLN 11 HB3 -0.01 0.13 0.19 -0.04 2.02 2.29 2jpqB1 GLN 11 HG2 -0.05 0.03 -0.07 -0.04 2.40 2.26 2jpqB1 GLN 11 HG3 -0.02 0.00 0.03 -0.04 2.39 2.37 2jpqB1 GLN 11 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 2jpqB1 GLN 11 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2jpqB1 VAL 12 H 0.01 0.48 -0.00 -0.55 8.24 8.17 2jpqB1 VAL 12 HA -0.04 0.02 0.33 -0.75 4.13 3.69 2jpqB1 VAL 12 HB 0.02 0.04 0.18 -0.04 2.12 2.31 2jpqB1 VAL 12 HG13 0.01 0.00 -0.07 -0.04 0.97 0.86 2jpqB1 VAL 12 HG23 0.02 0.07 0.04 -0.04 0.95 1.05 2jpqB1 GLU 13 H 0.01 0.63 -0.08 -0.55 8.60 8.61 2jpqB1 GLU 13 HA 0.01 0.03 0.31 -0.75 4.29 3.89 2jpqB1 GLU 13 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2jpqB1 GLU 13 HB3 0.01 0.03 0.16 -0.04 1.99 2.14 2jpqB1 GLU 13 HG2 0.01 -0.02 -0.29 -0.04 2.34 1.99 2jpqB1 GLU 13 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2jpqB1 LYS 14 H -0.00 0.48 -0.23 -0.55 8.42 8.11 2jpqB1 LYS 14 HA -0.00 0.04 0.38 -0.75 4.32 3.99 2jpqB1 LYS 14 HB2 -0.00 0.12 0.11 -0.04 1.87 2.06 2jpqB1 LYS 14 HB3 -0.00 -0.05 0.11 -0.04 1.79 1.81 2jpqB1 LYS 14 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2jpqB1 LYS 14 HG3 0.00 0.15 0.14 -0.04 1.46 1.71 2jpqB1 LYS 14 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2jpqB1 LYS 14 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2jpqB1 LYS 14 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 2jpqB1 LYS 14 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2jpqB1 ILE 15 H -0.01 0.55 -0.11 -0.55 8.25 8.12 2jpqB1 ILE 15 HA -0.02 0.04 0.73 -0.75 4.18 4.18 2jpqB1 ILE 15 HB -0.03 0.12 0.15 -0.04 1.89 2.09 2jpqB1 ILE 15 HG12 -0.03 -0.06 0.05 -0.04 1.49 1.41 2jpqB1 ILE 15 HG13 -0.03 0.30 0.12 -0.04 1.21 1.56 2jpqB1 ILE 15 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.77 2jpqB1 ILE 15 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 2jpqB1 LEU 16 H -0.01 0.66 -0.05 -0.55 8.37 8.42 2jpqB1 LEU 16 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 2jpqB1 LEU 16 HB2 0.00 0.30 0.21 -0.04 1.64 2.11 2jpqB1 LEU 16 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 2jpqB1 LEU 16 HG -0.01 0.22 0.07 -0.04 1.64 1.89 2jpqB1 LEU 16 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2jpqB1 LEU 16 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.83 2jpqB1 ALA 17 H -0.00 0.37 -0.22 -0.55 8.40 8.01 2jpqB1 ALA 17 HA 0.00 0.03 0.38 -0.75 4.34 4.00 2jpqB1 ALA 17 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 2jpqB1 GLU 18 H -0.00 0.42 -0.22 -0.55 8.60 8.25 2jpqB1 GLU 18 HA -0.00 0.03 0.47 -0.75 4.29 4.04 2jpqB1 GLU 18 HB2 -0.01 0.10 0.22 -0.04 2.09 2.37 2jpqB1 GLU 18 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2jpqB1 GLU 18 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 2jpqB1 GLU 18 HG3 -0.00 0.21 0.16 -0.04 2.34 2.66 2jpqB1 VAL 19 H -0.00 0.70 -0.06 -0.55 8.24 8.32 2jpqB1 VAL 19 HA 0.01 0.01 0.43 -0.75 4.13 3.82 2jpqB1 VAL 19 HB -0.00 0.07 0.19 -0.04 2.12 2.33 2jpqB1 VAL 19 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 2jpqB1 VAL 19 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 2jpqB1 ALA 20 H 0.00 0.82 -0.04 -0.55 8.40 8.64 2jpqB1 ALA 20 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2jpqB1 ALA 20 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2jpqB1 LEU 21 H 0.01 0.44 -0.39 -0.55 8.37 7.89 2jpqB1 LEU 21 HA 0.00 0.01 0.47 -0.75 4.35 4.08 2jpqB1 LEU 21 HB2 0.00 0.15 0.17 -0.04 1.64 1.92 2jpqB1 LEU 21 HB3 0.00 0.13 0.20 -0.04 1.64 1.93 2jpqB1 LEU 21 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 2jpqB1 LEU 21 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2jpqB1 LEU 21 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 2jpqB1 VAL 22 H 0.02 0.54 -0.12 -0.55 8.24 8.13 2jpqB1 VAL 22 HA 0.03 0.02 0.43 -0.75 4.13 3.85 2jpqB1 VAL 22 HB 0.05 0.16 0.19 -0.04 2.12 2.47 2jpqB1 VAL 22 HG13 0.17 -0.02 -0.06 -0.04 0.97 1.02 2jpqB1 VAL 22 HG23 0.03 0.08 0.08 -0.04 0.95 1.10 2jpqB1 LEU 23 H 0.04 0.47 -0.20 -0.55 8.37 8.14 2jpqB1 LEU 23 HA 0.08 0.02 0.41 -0.75 4.35 4.10 2jpqB1 LEU 23 HB2 0.02 0.14 0.16 -0.04 1.64 1.92 2jpqB1 LEU 23 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2jpqB1 LEU 23 HG 0.02 0.40 0.09 -0.04 1.64 2.11 2jpqB1 LEU 23 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2jpqB1 LEU 23 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.80 2jpqB1 GLU 24 H 0.02 0.66 -0.08 -0.55 8.60 8.66 2jpqB1 GLU 24 HA 0.02 0.03 0.42 -0.75 4.29 4.00 2jpqB1 GLU 24 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2jpqB1 GLU 24 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 2jpqB1 GLU 24 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 2jpqB1 GLU 24 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2jpqB1 LYS 25 H -0.00 0.62 -0.19 -0.55 8.42 8.29 2jpqB1 LYS 25 HA -0.05 0.01 0.43 -0.75 4.32 3.95 2jpqB1 LYS 25 HB2 -0.07 -0.01 0.11 -0.04 1.87 1.87 2jpqB1 LYS 25 HB3 -0.11 0.09 0.21 -0.04 1.79 1.94 2jpqB1 LYS 25 HG2 -0.38 0.01 -0.20 -0.04 1.46 0.85 2jpqB1 LYS 25 HG3 -0.13 -0.04 0.05 -0.04 1.46 1.29 2jpqB1 LYS 25 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.53 2jpqB1 LYS 25 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.50 2jpqB1 LYS 25 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.82 2jpqB1 LYS 25 HE3 -0.22 0.00 -0.03 -0.04 2.99 2.71 2jpqB1 HIS 26 H 0.06 0.45 -0.28 -0.55 8.41 8.09 2jpqB1 HIS 26 HA -0.00 0.10 0.60 -0.75 4.63 4.57 2jpqB1 HIS 26 HB2 -0.00 0.08 0.12 -0.04 3.26 3.42 2jpqB1 HIS 26 HB3 -0.00 -0.07 0.14 -0.04 3.20 3.22 2jpqB1 HIS 26 HD2 -0.00 0.13 0.01 -0.04 6.97 7.07 2jpqB1 HIS 26 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2jpqB1 ALA 27 H 0.03 0.29 -0.80 -0.55 8.40 7.38 2jpqB1 ALA 27 HA 0.02 0.08 0.26 -0.75 4.34 3.95 2jpqB1 ALA 27 HB3 0.02 0.02 0.00 -0.04 1.41 1.42 2jpqB1 ALA 28 H 0.05 0.61 -0.11 -0.55 8.40 8.41 2jpqB1 ALA 28 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 2jpqB1 ALA 28 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 2jpqB1 SER 29 H 0.01 0.13 0.28 -0.55 8.46 8.33 2jpqB1 SER 29 HA 0.00 0.21 0.55 -0.75 4.49 4.50 2jpqB1 SER 29 HB2 0.00 0.15 0.19 -0.04 3.95 4.26 2jpqB1 SER 29 HB3 -0.00 -0.19 0.11 -0.04 3.93 3.81 2jpqB1 PRO 30 HA -0.01 0.11 0.36 -0.51 4.44 4.39 2jpqB1 PRO 30 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 2jpqB1 PRO 30 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2jpqB1 PRO 30 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2jpqB1 PRO 30 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2jpqB1 PRO 30 HD2 -0.00 0.10 0.27 -0.04 3.68 4.01 2jpqB1 PRO 30 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 2jpqB1 GLU 31 H -0.01 0.14 -0.20 -0.55 8.60 7.99 2jpqB1 GLU 31 HA -0.01 0.09 0.36 -0.75 4.29 3.97 2jpqB1 GLU 31 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2jpqB1 GLU 31 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.98 2jpqB1 GLU 31 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.30 2jpqB1 GLU 31 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2jpqB1 LEU 32 H -0.00 0.15 -0.21 -0.55 8.37 7.76 2jpqB1 LEU 32 HA -0.01 0.06 0.41 -0.75 4.35 4.05 2jpqB1 LEU 32 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.69 2jpqB1 LEU 32 HB3 0.00 0.08 0.14 -0.04 1.64 1.82 2jpqB1 LEU 32 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 2jpqB1 LEU 32 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2jpqB1 LEU 32 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2jpqB1 THR 33 H -0.00 0.71 -0.18 -0.55 8.28 8.26 2jpqB1 THR 33 HA 0.00 0.02 0.33 -0.75 4.39 3.99 2jpqB1 THR 33 HB -0.00 0.07 0.06 -0.04 4.32 4.41 2jpqB1 THR 33 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2jpqB1 LEU 34 H -0.00 0.76 -0.10 -0.55 8.37 8.48 2jpqB1 LEU 34 HA 0.01 0.03 0.40 -0.75 4.35 4.03 2jpqB1 LEU 34 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2jpqB1 LEU 34 HB3 -0.00 0.05 0.10 -0.04 1.64 1.74 2jpqB1 LEU 34 HG 0.01 -0.05 0.07 -0.04 1.64 1.63 2jpqB1 LEU 34 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2jpqB1 LEU 34 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 2jpqB1 MET 35 H 0.00 0.57 -0.20 -0.55 8.47 8.29 2jpqB1 MET 35 HA 0.01 0.01 0.52 -0.75 4.52 4.30 2jpqB1 MET 35 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 2jpqB1 MET 35 HB3 -0.00 0.09 0.16 -0.04 2.03 2.23 2jpqB1 MET 35 HG2 -0.00 -0.01 -0.10 -0.04 2.63 2.48 2jpqB1 MET 35 HG3 0.00 -0.05 0.07 -0.04 2.56 2.54 2jpqB1 MET 35 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2jpqB1 ILE 36 H -0.00 0.60 -0.24 -0.55 8.25 8.06 2jpqB1 ILE 36 HA -0.01 0.00 0.53 -0.75 4.18 3.95 2jpqB1 ILE 36 HB -0.00 0.31 0.24 -0.04 1.89 2.40 2jpqB1 ILE 36 HG12 -0.01 0.37 0.03 -0.04 1.49 1.84 2jpqB1 ILE 36 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 2jpqB1 ILE 36 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2jpqB1 ILE 36 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.78 2jpqB1 ALA 37 H 0.01 0.50 -0.11 -0.55 8.40 8.24 2jpqB1 ALA 37 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 2jpqB1 ALA 37 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 2jpqB1 GLY 38 H 0.02 0.49 -0.26 -0.55 8.43 8.14 2jpqB1 GLY 38 HA2 0.06 0.00 0.46 -0.51 4.01 4.02 2jpqB1 GLY 38 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 2jpqB1 ASN 39 H 0.00 0.61 -0.17 -0.55 8.53 8.43 2jpqB1 ASN 39 HA -0.00 -0.00 0.49 -0.75 4.76 4.49 2jpqB1 ASN 39 HB2 -0.01 0.20 0.24 -0.04 2.88 3.27 2jpqB1 ASN 39 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.68 2jpqB1 ASN 39 HD21 -0.00 0.56 0.10 -0.04 7.03 7.64 2jpqB1 ASN 39 HD22 -0.01 -0.09 -0.01 -0.04 7.74 7.59 2jpqB1 ILE 40 H -0.01 0.58 -0.15 -0.55 8.25 8.11 2jpqB1 ILE 40 HA -0.03 -0.01 0.37 -0.75 4.18 3.76 2jpqB1 ILE 40 HB -0.04 0.18 0.19 -0.04 1.89 2.19 2jpqB1 ILE 40 HG12 -0.02 0.42 0.04 -0.04 1.49 1.89 2jpqB1 ILE 40 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.06 2jpqB1 ILE 40 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2jpqB1 ILE 40 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2jpqB1 ALA 41 H -0.04 0.63 -0.11 -0.55 8.40 8.33 2jpqB1 ALA 41 HA -0.15 -0.01 0.38 -0.75 4.34 3.81 2jpqB1 ALA 41 HB3 -0.09 0.03 0.09 -0.04 1.41 1.41 2jpqB1 THR 42 H -0.01 0.57 -0.21 -0.55 8.28 8.07 2jpqB1 THR 42 HA -0.00 -0.01 0.37 -0.75 4.39 4.00 2jpqB1 THR 42 HB -0.01 0.11 0.22 -0.04 4.32 4.59 2jpqB1 THR 42 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 2jpqB1 ASN 43 H -0.02 0.82 -0.05 -0.55 8.53 8.74 2jpqB1 ASN 43 HA -0.02 -0.00 0.39 -0.75 4.76 4.38 2jpqB1 ASN 43 HB2 -0.03 0.14 0.16 -0.04 2.88 3.11 2jpqB1 ASN 43 HB3 -0.02 -0.06 0.00 -0.04 2.79 2.67 2jpqB1 ASN 43 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.83 2jpqB1 ASN 43 HD22 -0.02 -0.03 -0.10 -0.04 7.74 7.54 2jpqB1 VAL 44 H -0.04 0.63 -0.18 -0.55 8.24 8.10 2jpqB1 VAL 44 HA -0.03 -0.01 0.34 -0.75 4.13 3.68 2jpqB1 VAL 44 HB -0.08 0.17 0.16 -0.04 2.12 2.33 2jpqB1 VAL 44 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 2jpqB1 VAL 44 HG23 -0.07 0.05 0.01 -0.04 0.95 0.90 2jpqB1 LEU 45 H -0.03 0.69 -0.15 -0.55 8.37 8.33 2jpqB1 LEU 45 HA -0.02 -0.05 0.39 -0.75 4.35 3.92 2jpqB1 LEU 45 HB2 -0.01 0.15 0.13 -0.04 1.64 1.87 2jpqB1 LEU 45 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 2jpqB1 LEU 45 HG -0.03 0.35 0.05 -0.04 1.64 1.97 2jpqB1 LEU 45 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2jpqB1 LEU 45 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 2jpqB1 ASN 46 H -0.02 0.32 -0.54 -0.55 8.53 7.76 2jpqB1 ASN 46 HA -0.01 0.07 0.74 -0.75 4.76 4.81 2jpqB1 ASN 46 HB2 -0.01 0.10 0.20 -0.04 2.88 3.13 2jpqB1 ASN 46 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 2jpqB1 ASN 46 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 2jpqB1 ASN 46 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 2jpqB1 GLN 47 H -0.02 0.63 0.16 -0.55 8.47 8.70 2jpqB1 GLN 47 HA -0.01 0.18 0.83 -0.75 4.36 4.61 2jpqB1 GLN 47 HB2 -0.01 -0.04 0.19 -0.04 2.15 2.25 2jpqB1 GLN 47 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 2jpqB1 GLN 47 HG2 -0.01 0.18 0.14 -0.04 2.40 2.67 2jpqB1 GLN 47 HG3 -0.02 -0.04 -0.08 -0.04 2.39 2.21 2jpqB1 GLN 47 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 2jpqB1 GLN 47 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2jpqB1 ARG 48 H -0.01 0.33 0.10 -0.55 8.46 8.32 2jpqB1 ARG 48 HA -0.01 0.13 0.82 -0.75 4.34 4.53 2jpqB1 ARG 48 HB2 -0.03 -0.06 0.16 -0.04 1.90 1.94 2jpqB1 ARG 48 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 2jpqB1 ARG 48 HG2 -0.02 0.08 -0.64 -0.04 1.67 1.05 2jpqB1 ARG 48 HG3 -0.03 -0.06 -0.12 -0.04 1.67 1.42 2jpqB1 ARG 48 HD2 -0.01 0.00 0.12 -0.04 3.22 3.29 2jpqB1 ARG 48 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 2jpqB1 VAL 49 H -0.02 0.58 0.22 -0.55 8.24 8.47 2jpqB1 VAL 49 HA -0.01 0.04 0.60 -0.75 4.13 4.01 2jpqB1 VAL 49 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 2jpqB1 VAL 49 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 2jpqB1 VAL 49 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 2jpqB1 ALA 50 H -0.00 0.07 0.12 -0.55 8.40 8.04 2jpqB1 ALA 50 HA -0.00 0.18 0.50 -0.75 4.34 4.26 2jpqB1 ALA 50 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2jpqB1 ALA 51 H 0.00 0.19 0.18 -0.55 8.40 8.23 2jpqB1 ALA 51 HA 0.00 0.21 0.45 -0.75 4.34 4.25 2jpqB1 ALA 51 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2jpqB1 SER 52 H 0.00 0.11 -0.04 -0.55 8.46 7.99 2jpqB1 SER 52 HA 0.00 0.14 0.43 -0.75 4.49 4.31 2jpqB1 SER 52 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 2jpqB1 SER 52 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 2jpqB1 GLN 53 H 0.00 0.04 -0.58 -0.55 8.47 7.39 2jpqB1 GLN 53 HA 0.01 0.11 0.45 -0.75 4.36 4.17 2jpqB1 GLN 53 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 2jpqB1 GLN 53 HB3 0.00 0.06 0.02 -0.04 2.02 2.07 2jpqB1 GLN 53 HG2 0.01 0.02 0.04 -0.04 2.40 2.43 2jpqB1 GLN 53 HG3 0.01 -0.04 0.12 -0.04 2.39 2.44 2jpqB1 GLN 53 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 2jpqB1 GLN 53 HE22 0.01 -0.00 0.00 -0.04 7.69 7.65 2jpqB1 ARG 54 H 0.01 0.27 -0.64 -0.55 8.46 7.54 2jpqB1 ARG 54 HA 0.00 0.06 0.18 -0.75 4.34 3.83 2jpqB1 ARG 54 HB2 0.00 0.11 0.21 -0.04 1.90 2.18 2jpqB1 ARG 54 HB3 0.01 -0.11 0.23 -0.04 1.80 1.88 2jpqB1 ARG 54 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.50 2jpqB1 ARG 54 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 2jpqB1 ARG 54 HD2 0.00 -0.11 0.07 -0.04 3.22 3.14 2jpqB1 ARG 54 HD3 0.00 0.09 0.08 -0.04 3.22 3.35 2jpqB1 LYS 55 H 0.01 0.24 0.05 -0.55 8.42 8.16 2jpqB1 LYS 55 HA 0.02 0.12 0.50 -0.75 4.32 4.21 2jpqB1 LYS 55 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2jpqB1 LYS 55 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 2jpqB1 LYS 55 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 2jpqB1 LYS 55 HG3 0.01 0.01 0.07 -0.04 1.46 1.52 2jpqB1 LYS 55 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jpqB1 LYS 55 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2jpqB1 LYS 55 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2jpqB1 LYS 55 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2jpqB1 LEU 56 H 0.01 0.14 -0.38 -0.55 8.37 7.60 2jpqB1 LEU 56 HA 0.02 0.07 0.38 -0.75 4.35 4.06 2jpqB1 LEU 56 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2jpqB1 LEU 56 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2jpqB1 LEU 56 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 2jpqB1 LEU 56 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2jpqB1 LEU 56 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 2jpqB1 ILE 57 H 0.02 0.73 -0.13 -0.55 8.25 8.32 2jpqB1 ILE 57 HA 0.05 0.00 0.47 -0.75 4.18 3.95 2jpqB1 ILE 57 HB 0.02 0.07 0.16 -0.04 1.89 2.09 2jpqB1 ILE 57 HG12 0.03 -0.03 0.03 -0.04 1.49 1.49 2jpqB1 ILE 57 HG13 0.04 -0.04 0.07 -0.04 1.21 1.23 2jpqB1 ILE 57 HG23 0.01 0.06 -0.08 -0.04 0.93 0.89 2jpqB1 ILE 57 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2jpqB1 ALA 58 H 0.04 0.32 -0.37 -0.55 8.40 7.85 2jpqB1 ALA 58 HA 0.11 0.03 0.48 -0.75 4.34 4.21 2jpqB1 ALA 58 HB3 0.04 0.08 0.15 -0.04 1.41 1.63 2jpqB1 GLU 59 H 0.04 0.54 -0.11 -0.55 8.60 8.52 2jpqB1 GLU 59 HA 0.02 0.03 0.50 -0.75 4.29 4.09 2jpqB1 GLU 59 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 2jpqB1 GLU 59 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2jpqB1 GLU 59 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 2jpqB1 GLU 59 HG3 0.02 0.24 0.13 -0.04 2.34 2.70 2jpqB1 LYS 60 H 0.05 0.61 -0.05 -0.55 8.42 8.48 2jpqB1 LYS 60 HA 0.03 0.01 0.33 -0.75 4.32 3.94 2jpqB1 LYS 60 HB2 0.04 0.06 0.11 -0.04 1.87 2.05 2jpqB1 LYS 60 HB3 0.08 0.02 0.22 -0.04 1.79 2.06 2jpqB1 LYS 60 HG2 0.08 0.02 -0.21 -0.04 1.46 1.30 2jpqB1 LYS 60 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 2jpqB1 LYS 60 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2jpqB1 LYS 60 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 2jpqB1 LYS 60 HE2 0.05 0.03 -0.05 -0.04 2.99 2.97 2jpqB1 LYS 60 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 2jpqB1 PHE 61 H 0.19 0.71 -0.19 -0.55 8.34 8.49 2jpqB1 PHE 61 HA 0.00 0.03 0.41 -0.75 4.62 4.31 2jpqB1 PHE 61 HB2 0.01 -0.02 0.10 -0.04 3.15 3.19 2jpqB1 PHE 61 HB3 0.00 0.11 0.18 -0.04 3.06 3.31 2jpqB1 PHE 61 HD2 0.00 0.01 -0.01 -0.04 7.28 7.25 2jpqB1 PHE 61 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2jpqB1 PHE 61 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.22 2jpqB1 ALA 62 H 0.04 0.53 -0.10 -0.55 8.40 8.33 2jpqB1 ALA 62 HA -0.36 0.01 0.38 -0.75 4.34 3.61 2jpqB1 ALA 62 HB3 -0.04 0.02 0.14 -0.04 1.41 1.48 2jpqB1 GLN 63 H -0.05 0.70 -0.15 -0.55 8.47 8.43 2jpqB1 GLN 63 HA -0.06 0.02 0.44 -0.75 4.36 4.01 2jpqB1 GLN 63 HB2 -0.01 0.13 0.09 -0.04 2.15 2.31 2jpqB1 GLN 63 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.92 2jpqB1 GLN 63 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 2jpqB1 GLN 63 HG3 -0.02 0.09 0.08 -0.04 2.39 2.50 2jpqB1 GLN 63 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2jpqB1 GLN 63 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.57 2jpqB1 ALA 64 H -0.06 0.44 -0.24 -0.55 8.40 8.00 2jpqB1 ALA 64 HA -0.03 0.03 0.48 -0.75 4.34 4.06 2jpqB1 ALA 64 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2jpqB1 LEU 65 H -0.27 0.60 -0.16 -0.55 8.37 8.00 2jpqB1 LEU 65 HA -0.15 0.03 0.40 -0.75 4.35 3.87 2jpqB1 LEU 65 HB2 -0.67 0.05 0.10 -0.04 1.64 1.08 2jpqB1 LEU 65 HB3 -0.32 0.14 0.14 -0.04 1.64 1.56 2jpqB1 LEU 65 HG -0.14 -0.01 -0.12 -0.04 1.64 1.32 2jpqB1 LEU 65 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.77 2jpqB1 LEU 65 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.57 2jpqB1 MET 66 H -0.12 0.48 -0.20 -0.55 8.47 8.08 2jpqB1 MET 66 HA -0.07 0.03 0.45 -0.75 4.52 4.18 2jpqB1 MET 66 HB2 -0.06 0.08 0.15 -0.04 2.15 2.28 2jpqB1 MET 66 HB3 -0.04 -0.05 0.06 -0.04 2.03 1.96 2jpqB1 MET 66 HG2 -0.10 0.33 0.10 -0.04 2.63 2.92 2jpqB1 MET 66 HG3 -0.05 -0.08 -0.01 -0.04 2.56 2.38 2jpqB1 MET 66 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.96 2jpqB1 SER 67 H -0.06 0.48 -0.25 -0.55 8.46 8.10 2jpqB1 SER 67 HA -0.02 0.05 0.58 -0.75 4.49 4.34 2jpqB1 SER 67 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 2jpqB1 SER 67 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 2jpqB1 SER 68 H -0.05 0.29 -0.51 -0.55 8.46 7.64 2jpqB1 SER 68 HA -0.02 0.11 0.66 -0.75 4.49 4.49 2jpqB1 SER 68 HB2 -0.04 0.06 0.09 -0.04 3.95 4.02 2jpqB1 SER 68 HB3 -0.02 -0.11 0.14 -0.04 3.93 3.90 2jpqB1 LEU 69 H -0.04 0.21 -0.72 -0.55 8.37 7.28 2jpqB1 LEU 69 HA -0.04 -0.01 0.48 -0.75 4.35 4.03 2jpqB1 LEU 69 HB2 -0.04 0.15 0.24 -0.04 1.64 1.94 2jpqB1 LEU 69 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 2jpqB1 LEU 69 HG -0.05 -0.00 -0.01 -0.04 1.64 1.53 2jpqB1 LEU 69 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.82 2jpqB1 LEU 69 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 2jpqB1 GLU 70 H -0.03 0.18 0.21 -0.55 8.60 8.41 2jpqB1 GLU 70 HA -0.02 0.04 0.46 -0.75 4.29 4.03 2jpqB1 GLU 70 HB2 -0.04 -0.04 0.21 -0.04 2.09 2.18 2jpqB1 GLU 70 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2jpqB1 GLU 70 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 2jpqB1 GLU 70 HG3 -0.03 0.12 0.11 -0.04 2.34 2.51 2jpqB1 THR 71 H -0.01 0.27 0.13 -0.55 8.28 8.12 2jpqB1 THR 71 HA 0.00 0.21 0.78 -0.75 4.39 4.63 2jpqB1 THR 71 HB -0.01 0.03 -0.08 -0.04 4.32 4.22 2jpqB1 THR 71 HG23 -0.01 0.05 0.11 -0.04 1.22 1.33 2jpqB1 PRO 72 HA 0.05 0.08 0.71 -0.51 4.44 4.77 2jpqB1 PRO 72 HB2 0.28 0.01 0.09 -0.04 2.28 2.62 2jpqB1 PRO 72 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 2jpqB1 PRO 72 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 2jpqB1 PRO 72 HG3 0.00 0.03 -0.05 -0.04 2.03 1.97 2jpqB1 PRO 72 HD2 0.06 0.11 0.06 -0.04 3.68 3.88 2jpqB1 PRO 72 HD3 0.00 0.23 -0.50 -0.04 3.65 3.35 2jpqB1 LYS 73 H 0.02 0.24 0.15 -0.55 8.42 8.28 2jpqB1 LYS 73 HA -0.00 0.18 0.45 -0.75 4.32 4.19 2jpqB1 LYS 73 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 2jpqB1 LYS 73 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.88 2jpqB1 LYS 73 HG2 0.01 0.03 -0.09 -0.04 1.46 1.36 2jpqB1 LYS 73 HG3 0.01 0.08 0.05 -0.04 1.46 1.57 2jpqB1 LYS 73 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 2jpqB1 LYS 73 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2jpqB1 LYS 73 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2jpqB1 LYS 73 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2jpqB1 THR 74 H -0.03 0.04 -0.71 -0.55 8.28 7.03 2jpqB1 THR 74 HA -0.07 -0.00 0.46 -0.75 4.39 4.02 2jpqB1 THR 74 HB -0.05 -0.04 0.00 -0.04 4.32 4.20 2jpqB1 THR 74 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 2jpqB1 HIS 75 H -0.05 0.26 0.32 -0.55 8.41 8.40 2jpqB1 HIS 75 HA -0.32 0.26 0.86 -0.75 4.63 4.68 2jpqB1 HIS 75 HB2 -0.17 0.07 -0.06 -0.04 3.26 3.06 2jpqB1 HIS 75 HB3 -0.12 -0.00 0.06 -0.04 3.20 3.10 2jpqB1 HIS 75 HD2 -0.17 0.06 0.14 -0.04 6.97 6.96 2jpqB1 HIS 75 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.69 2jpqB1 LEU 76 H -0.08 0.01 0.07 -0.55 8.37 7.82 2jpqB1 LEU 76 HA -0.15 0.16 0.52 -0.75 4.35 4.13 2jpqB1 LEU 76 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.64 2jpqB1 LEU 76 HB3 -0.04 -0.01 0.02 -0.04 1.64 1.57 2jpqB1 LEU 76 HG -0.03 0.01 0.09 -0.04 1.64 1.67 2jpqB1 LEU 76 HD13 -0.05 0.01 0.06 -0.04 0.93 0.92 2jpqB1 LEU 76 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2jpqB1 GLU 77 H -0.11 0.04 -0.54 -0.55 8.60 7.45 2jpqB1 GLU 77 HA -0.04 0.21 0.86 -0.75 4.29 4.57 2jpqB1 GLU 77 HB2 0.05 0.02 -0.18 -0.04 2.09 1.93 2jpqB1 GLU 77 HB3 0.06 0.03 -0.08 -0.04 1.99 1.96 2jpqB1 GLU 77 HG2 0.01 0.08 -0.15 -0.04 2.34 2.24 2jpqB1 GLU 77 HG3 0.03 -0.11 -0.21 -0.04 2.34 2.00 2jpqB1 HIS 78 H -0.01 0.22 0.09 -0.55 8.41 8.18 2jpqB1 HIS 78 HA 0.03 0.20 0.92 -0.75 4.63 5.03 2jpqB1 HIS 78 HB2 -0.11 0.01 0.08 -0.04 3.26 3.21 2jpqB1 HIS 78 HB3 0.06 0.01 0.01 -0.04 3.20 3.24 2jpqB1 HIS 78 HD2 -0.04 0.01 -0.09 -0.04 6.97 6.80 2jpqB1 HIS 78 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2jpqB1 HIS 79 H 0.17 0.23 0.10 -0.55 8.41 8.37 2jpqB1 HIS 79 HA 0.11 0.02 0.28 -0.75 4.63 4.29 2jpqB1 HIS 79 HB2 0.02 0.02 0.19 -0.04 3.26 3.45 2jpqB1 HIS 79 HB3 0.06 -0.00 0.02 -0.04 3.20 3.24 2jpqB1 HIS 79 HD2 0.05 -0.03 0.00 -0.04 6.97 6.95 2jpqB1 HIS 79 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 2jpqB1 HIS 80 H 0.10 0.06 -0.91 -0.55 8.41 7.12 2jpqB1 HIS 80 HA 0.07 0.24 0.79 -0.75 4.63 4.97 2jpqB1 HIS 80 HB2 -0.06 0.10 -0.09 -0.04 3.26 3.17 2jpqB1 HIS 80 HB3 -0.01 -0.06 -0.09 -0.04 3.20 3.00 2jpqB1 HIS 80 HD2 0.05 0.05 0.08 -0.04 6.97 7.10 2jpqB1 HIS 80 HE1 0.02 -0.01 0.01 -0.04 7.75 7.74 2jpqB1 HIS 81 H 0.17 0.01 -0.26 -0.55 8.41 7.80 2jpqB1 HIS 81 HA -0.06 0.24 0.71 -0.75 4.63 4.76 2jpqB1 HIS 81 HB2 0.01 0.02 -0.13 -0.04 3.26 3.12 2jpqB1 HIS 81 HB3 0.02 -0.06 0.06 -0.04 3.20 3.18 2jpqB1 HIS 81 HD2 -0.03 -0.08 0.07 -0.04 6.97 6.88 2jpqB1 HIS 81 HE1 -0.06 -0.05 0.01 -0.04 7.75 7.61 2jpqB1 HIS 82 H 0.08 0.17 -0.29 -0.55 8.41 7.83 2jpqB1 HIS 82 HA -0.16 0.14 0.62 -0.75 4.63 4.47 2jpqB1 HIS 82 HB2 0.00 -0.08 -0.06 -0.04 3.26 3.08 2jpqB1 HIS 82 HB3 -0.01 0.06 0.03 -0.04 3.20 3.24 2jpqB1 HIS 82 HD2 -0.10 -0.02 -0.01 -0.04 6.97 6.80 2jpqB1 HIS 82 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 2jpqB1 HIS 83 H -0.75 0.19 0.07 -0.55 8.41 7.38 2jpqB1 HIS 83 HA -0.13 0.21 0.49 -0.75 4.63 4.45 2jpqB1 HIS 83 HB2 -0.13 0.02 0.07 -0.04 3.26 3.18 2jpqB1 HIS 83 HB3 -0.17 0.06 0.01 -0.04 3.20 3.06 2jpqB1 HIS 83 HD2 -0.20 0.07 0.06 -0.04 6.97 6.86 2jpqB1 HIS 83 HE1 -0.11 -0.01 0.03 -0.04 7.75 7.62