============================================================================= 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 -2.657 5.967 14.805 -99.200 -91.000 HIS 26 0.900 -2.293 15.716 -9.223 -99.200 -91.000 PHE 61 1.000 1.609 -1.925 2.502 -99.200 -91.000 HIS 75 0.900 -20.314 -18.920 5.955 -99.200 -91.000 HIS 78 0.900 -11.800 -28.316 2.675 -99.200 -91.000 HIS 79 0.900 -15.670 -28.045 -6.560 -99.200 -91.000 HIS 80 0.900 -8.999 -24.826 -2.653 -99.200 -91.000 HIS 81 0.900 -10.557 -28.173 -11.434 -99.200 -91.000 HIS 82 0.900 -14.483 -22.196 -12.538 -99.200 -91.000 HIS 83 0.900 -15.803 -21.351 -4.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpqA4 MET 1 HA -0.00 0.00 0.22 -0.75 4.52 3.98 2jpqA4 MET 1 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 2jpqA4 MET 1 HB3 -0.00 -0.09 -0.01 -0.04 2.03 1.88 2jpqA4 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2jpqA4 MET 1 HG3 -0.00 0.02 0.05 -0.04 2.56 2.58 2jpqA4 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jpqA4 PRO 2 HA -0.05 0.14 0.45 -0.51 4.44 4.47 2jpqA4 PRO 2 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 2jpqA4 PRO 2 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2jpqA4 PRO 2 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 2jpqA4 PRO 2 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 2jpqA4 PRO 2 HD2 0.00 0.05 0.07 -0.04 3.68 3.76 2jpqA4 PRO 2 HD3 -0.00 0.16 0.12 -0.04 3.65 3.88 2jpqA4 ILE 3 H -0.02 0.21 -0.90 -0.55 8.25 6.99 2jpqA4 ILE 3 HA 0.04 0.11 0.46 -0.75 4.18 4.03 2jpqA4 ILE 3 HB 0.03 0.01 0.04 -0.04 1.89 1.93 2jpqA4 ILE 3 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 2jpqA4 ILE 3 HG13 -0.01 -0.22 0.14 -0.04 1.21 1.09 2jpqA4 ILE 3 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jpqA4 ILE 3 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 2jpqA4 THR 4 H -0.01 0.08 0.07 -0.55 8.28 7.88 2jpqA4 THR 4 HA 0.03 0.13 0.71 -0.75 4.39 4.50 2jpqA4 THR 4 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 2jpqA4 THR 4 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 2jpqA4 SER 5 H -0.18 0.32 0.22 -0.55 8.46 8.28 2jpqA4 SER 5 HA -0.14 0.14 0.45 -0.75 4.49 4.18 2jpqA4 SER 5 HB2 -0.86 0.02 -0.07 -0.04 3.95 3.00 2jpqA4 SER 5 HB3 -0.28 -0.12 0.14 -0.04 3.93 3.62 2jpqA4 LYS 6 H -0.09 0.19 0.14 -0.55 8.42 8.10 2jpqA4 LYS 6 HA 0.06 0.14 0.62 -0.75 4.32 4.38 2jpqA4 LYS 6 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 2jpqA4 LYS 6 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 2jpqA4 LYS 6 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 2jpqA4 LYS 6 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 2jpqA4 LYS 6 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2jpqA4 LYS 6 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2jpqA4 LYS 6 HE2 -0.00 0.00 0.00 -0.04 2.99 2.96 2jpqA4 LYS 6 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jpqA4 TYR 7 H -0.21 -0.06 -0.28 -0.55 8.29 7.20 2jpqA4 TYR 7 HA 0.01 0.04 0.22 -0.75 4.56 4.07 2jpqA4 TYR 7 HB2 0.01 0.23 -0.10 -0.04 3.06 3.15 2jpqA4 TYR 7 HB3 0.01 -0.22 0.22 -0.04 2.98 2.95 2jpqA4 TYR 7 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 2jpqA4 TYR 7 HE2 0.01 0.01 0.04 -0.04 6.85 6.86 2jpqA4 THR 8 H 0.19 0.11 0.17 -0.55 8.28 8.20 2jpqA4 THR 8 HA 0.06 0.23 0.98 -0.75 4.39 4.90 2jpqA4 THR 8 HB 0.05 0.09 0.10 -0.04 4.32 4.52 2jpqA4 THR 8 HG23 0.04 -0.05 0.05 -0.04 1.22 1.22 2jpqA4 ASP 9 H 0.04 0.21 0.14 -0.55 8.40 8.24 2jpqA4 ASP 9 HA 0.04 0.19 0.25 -0.75 4.63 4.35 2jpqA4 ASP 9 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 2jpqA4 ASP 9 HB3 0.02 0.08 0.14 -0.04 2.70 2.91 2jpqA4 GLU 10 H 0.02 0.11 -0.13 -0.55 8.60 8.05 2jpqA4 GLU 10 HA 0.01 0.09 0.34 -0.75 4.29 3.98 2jpqA4 GLU 10 HB2 0.01 0.00 0.03 -0.04 2.09 2.09 2jpqA4 GLU 10 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2jpqA4 GLU 10 HG2 0.01 0.03 -0.00 -0.04 2.34 2.33 2jpqA4 GLU 10 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 2jpqA4 GLN 11 H 0.02 0.28 -0.51 -0.55 8.47 7.71 2jpqA4 GLN 11 HA -0.02 0.11 0.62 -0.75 4.36 4.32 2jpqA4 GLN 11 HB2 0.00 -0.07 0.14 -0.04 2.15 2.17 2jpqA4 GLN 11 HB3 -0.01 0.13 0.24 -0.04 2.02 2.34 2jpqA4 GLN 11 HG2 -0.12 0.03 -0.12 -0.04 2.40 2.14 2jpqA4 GLN 11 HG3 -0.06 0.00 0.05 -0.04 2.39 2.34 2jpqA4 GLN 11 HE21 -0.28 0.02 -0.02 -0.04 6.97 6.65 2jpqA4 GLN 11 HE22 -0.32 0.03 0.01 -0.04 7.69 7.36 2jpqA4 VAL 12 H 0.01 0.38 0.05 -0.55 8.24 8.14 2jpqA4 VAL 12 HA -0.03 0.05 0.38 -0.75 4.13 3.78 2jpqA4 VAL 12 HB 0.03 0.07 0.15 -0.04 2.12 2.33 2jpqA4 VAL 12 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 2jpqA4 VAL 12 HG23 0.06 0.04 0.05 -0.04 0.95 1.06 2jpqA4 GLU 13 H 0.01 0.61 -0.06 -0.55 8.60 8.61 2jpqA4 GLU 13 HA 0.01 0.04 0.32 -0.75 4.29 3.91 2jpqA4 GLU 13 HB2 0.01 0.13 0.07 -0.04 2.09 2.26 2jpqA4 GLU 13 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2jpqA4 GLU 13 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 2jpqA4 GLU 13 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2jpqA4 LYS 14 H -0.00 0.37 -0.42 -0.55 8.42 7.81 2jpqA4 LYS 14 HA 0.00 0.03 0.42 -0.75 4.32 4.01 2jpqA4 LYS 14 HB2 -0.01 0.32 0.26 -0.04 1.87 2.40 2jpqA4 LYS 14 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 2jpqA4 LYS 14 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2jpqA4 LYS 14 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2jpqA4 LYS 14 HD2 0.00 -0.14 -0.18 -0.04 1.69 1.33 2jpqA4 LYS 14 HD3 0.00 0.12 0.13 -0.04 1.68 1.89 2jpqA4 LYS 14 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2jpqA4 LYS 14 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2jpqA4 ILE 15 H -0.01 0.50 -0.08 -0.55 8.25 8.11 2jpqA4 ILE 15 HA -0.01 0.04 0.59 -0.75 4.18 4.05 2jpqA4 ILE 15 HB -0.03 0.10 0.19 -0.04 1.89 2.12 2jpqA4 ILE 15 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 2jpqA4 ILE 15 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 2jpqA4 ILE 15 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2jpqA4 ILE 15 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 2jpqA4 LEU 16 H -0.00 0.68 -0.08 -0.55 8.37 8.43 2jpqA4 LEU 16 HA 0.01 -0.00 0.37 -0.75 4.35 3.97 2jpqA4 LEU 16 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 2jpqA4 LEU 16 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2jpqA4 LEU 16 HG 0.01 0.16 0.08 -0.04 1.64 1.85 2jpqA4 LEU 16 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2jpqA4 LEU 16 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2jpqA4 ALA 17 H 0.00 0.51 -0.22 -0.55 8.40 8.14 2jpqA4 ALA 17 HA 0.01 0.01 0.39 -0.75 4.34 3.99 2jpqA4 ALA 17 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2jpqA4 GLU 18 H 0.00 0.52 -0.12 -0.55 8.60 8.46 2jpqA4 GLU 18 HA 0.01 0.02 0.41 -0.75 4.29 3.98 2jpqA4 GLU 18 HB2 0.00 0.09 0.17 -0.04 2.09 2.32 2jpqA4 GLU 18 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 2jpqA4 GLU 18 HG2 0.00 -0.07 0.05 -0.04 2.34 2.29 2jpqA4 GLU 18 HG3 0.00 0.34 0.18 -0.04 2.34 2.82 2jpqA4 VAL 19 H 0.00 0.59 -0.13 -0.55 8.24 8.15 2jpqA4 VAL 19 HA 0.01 0.02 0.47 -0.75 4.13 3.88 2jpqA4 VAL 19 HB 0.01 0.08 0.15 -0.04 2.12 2.32 2jpqA4 VAL 19 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 2jpqA4 VAL 19 HG23 -0.00 0.06 0.03 -0.04 0.95 1.00 2jpqA4 ALA 20 H 0.01 0.78 -0.05 -0.55 8.40 8.59 2jpqA4 ALA 20 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2jpqA4 ALA 20 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2jpqA4 LEU 21 H 0.02 0.54 -0.24 -0.55 8.37 8.14 2jpqA4 LEU 21 HA 0.02 0.00 0.47 -0.75 4.35 4.09 2jpqA4 LEU 21 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2jpqA4 LEU 21 HB3 0.02 0.14 0.14 -0.04 1.64 1.90 2jpqA4 LEU 21 HG 0.01 -0.05 0.07 -0.04 1.64 1.64 2jpqA4 LEU 21 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2jpqA4 LEU 21 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2jpqA4 VAL 22 H 0.03 0.46 -0.24 -0.55 8.24 7.95 2jpqA4 VAL 22 HA 0.12 0.01 0.44 -0.75 4.13 3.94 2jpqA4 VAL 22 HB 0.02 0.21 0.21 -0.04 2.12 2.52 2jpqA4 VAL 22 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 2jpqA4 VAL 22 HG23 0.04 0.10 0.09 -0.04 0.95 1.14 2jpqA4 LEU 23 H 0.03 0.49 -0.20 -0.55 8.37 8.16 2jpqA4 LEU 23 HA 0.04 0.00 0.40 -0.75 4.35 4.03 2jpqA4 LEU 23 HB2 0.02 0.19 0.18 -0.04 1.64 1.99 2jpqA4 LEU 23 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 2jpqA4 LEU 23 HG 0.01 0.36 0.10 -0.04 1.64 2.07 2jpqA4 LEU 23 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2jpqA4 LEU 23 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 2jpqA4 GLU 24 H 0.04 0.56 -0.09 -0.55 8.60 8.55 2jpqA4 GLU 24 HA 0.03 0.03 0.49 -0.75 4.29 4.08 2jpqA4 GLU 24 HB2 0.02 0.08 0.18 -0.04 2.09 2.34 2jpqA4 GLU 24 HB3 0.01 -0.04 0.05 -0.04 1.99 1.98 2jpqA4 GLU 24 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2jpqA4 GLU 24 HG3 0.02 0.23 0.08 -0.04 2.34 2.63 2jpqA4 LYS 25 H 0.05 0.69 -0.12 -0.55 8.42 8.48 2jpqA4 LYS 25 HA -0.02 -0.00 0.41 -0.75 4.32 3.96 2jpqA4 LYS 25 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2jpqA4 LYS 25 HB3 0.08 0.08 0.21 -0.04 1.79 2.12 2jpqA4 LYS 25 HG2 -0.20 0.00 -0.13 -0.04 1.46 1.09 2jpqA4 LYS 25 HG3 -0.06 -0.05 0.06 -0.04 1.46 1.37 2jpqA4 LYS 25 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2jpqA4 LYS 25 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2jpqA4 LYS 25 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 2jpqA4 LYS 25 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 2jpqA4 HIS 26 H 0.16 0.47 -0.28 -0.55 8.41 8.22 2jpqA4 HIS 26 HA 0.00 0.13 0.75 -0.75 4.63 4.75 2jpqA4 HIS 26 HB2 0.00 0.07 0.08 -0.04 3.26 3.37 2jpqA4 HIS 26 HB3 0.00 -0.07 0.10 -0.04 3.20 3.18 2jpqA4 HIS 26 HD2 -0.00 0.20 0.05 -0.04 6.97 7.17 2jpqA4 HIS 26 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 2jpqA4 ALA 27 H 0.05 0.22 -0.68 -0.55 8.40 7.45 2jpqA4 ALA 27 HA 0.03 0.04 0.33 -0.75 4.34 3.98 2jpqA4 ALA 27 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2jpqA4 ALA 28 H 0.05 0.72 -0.00 -0.55 8.40 8.62 2jpqA4 ALA 28 HA 0.03 0.01 0.44 -0.75 4.34 4.07 2jpqA4 ALA 28 HB3 0.02 -0.03 0.04 -0.04 1.41 1.39 2jpqA4 SER 29 H 0.01 0.12 0.23 -0.55 8.46 8.28 2jpqA4 SER 29 HA 0.01 0.19 0.47 -0.75 4.49 4.41 2jpqA4 SER 29 HB2 0.01 -0.23 0.11 -0.04 3.95 3.80 2jpqA4 SER 29 HB3 0.01 0.03 0.17 -0.04 3.93 4.09 2jpqA4 PRO 30 HA 0.01 0.13 0.37 -0.51 4.44 4.44 2jpqA4 PRO 30 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2jpqA4 PRO 30 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2jpqA4 PRO 30 HG2 0.00 0.06 0.11 -0.04 2.03 2.17 2jpqA4 PRO 30 HG3 0.01 0.11 0.11 -0.04 2.03 2.21 2jpqA4 PRO 30 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2jpqA4 PRO 30 HD3 0.01 0.23 0.24 -0.04 3.65 4.08 2jpqA4 GLU 31 H 0.01 0.16 -0.12 -0.55 8.60 8.10 2jpqA4 GLU 31 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2jpqA4 GLU 31 HB2 0.00 0.06 -0.00 -0.04 2.09 2.10 2jpqA4 GLU 31 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2jpqA4 GLU 31 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2jpqA4 GLU 31 HG3 0.00 -0.06 -0.00 -0.04 2.34 2.24 2jpqA4 LEU 32 H 0.01 0.05 -0.27 -0.55 8.37 7.61 2jpqA4 LEU 32 HA 0.00 0.06 0.40 -0.75 4.35 4.06 2jpqA4 LEU 32 HB2 0.00 -0.02 0.10 -0.04 1.64 1.69 2jpqA4 LEU 32 HB3 0.01 0.10 0.10 -0.04 1.64 1.80 2jpqA4 LEU 32 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 2jpqA4 LEU 32 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2jpqA4 LEU 32 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2jpqA4 THR 33 H 0.01 0.71 -0.24 -0.55 8.28 8.21 2jpqA4 THR 33 HA 0.00 0.02 0.30 -0.75 4.39 3.96 2jpqA4 THR 33 HB 0.01 0.09 0.15 -0.04 4.32 4.53 2jpqA4 THR 33 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 2jpqA4 LEU 34 H 0.01 0.63 -0.06 -0.55 8.37 8.41 2jpqA4 LEU 34 HA 0.03 0.04 0.38 -0.75 4.35 4.04 2jpqA4 LEU 34 HB2 0.02 0.05 0.12 -0.04 1.64 1.78 2jpqA4 LEU 34 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 2jpqA4 LEU 34 HG 0.04 -0.04 0.08 -0.04 1.64 1.68 2jpqA4 LEU 34 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2jpqA4 LEU 34 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 2jpqA4 MET 35 H 0.01 0.53 -0.23 -0.55 8.47 8.23 2jpqA4 MET 35 HA 0.01 0.01 0.50 -0.75 4.52 4.28 2jpqA4 MET 35 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 2jpqA4 MET 35 HB3 0.00 0.10 0.15 -0.04 2.03 2.24 2jpqA4 MET 35 HG2 -0.01 -0.01 -0.17 -0.04 2.63 2.40 2jpqA4 MET 35 HG3 -0.00 -0.04 0.04 -0.04 2.56 2.52 2jpqA4 MET 35 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2jpqA4 ILE 36 H 0.00 0.60 -0.22 -0.55 8.25 8.08 2jpqA4 ILE 36 HA -0.02 -0.00 0.49 -0.75 4.18 3.90 2jpqA4 ILE 36 HB -0.01 0.28 0.23 -0.04 1.89 2.35 2jpqA4 ILE 36 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.38 2jpqA4 ILE 36 HG13 -0.02 0.21 0.07 -0.04 1.21 1.44 2jpqA4 ILE 36 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.71 2jpqA4 ILE 36 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 2jpqA4 ALA 37 H 0.02 0.49 -0.13 -0.55 8.40 8.23 2jpqA4 ALA 37 HA 0.02 0.01 0.40 -0.75 4.34 4.01 2jpqA4 ALA 37 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 2jpqA4 GLY 38 H 0.02 0.47 -0.27 -0.55 8.43 8.10 2jpqA4 GLY 38 HA2 -0.06 0.02 0.50 -0.51 4.01 3.96 2jpqA4 GLY 38 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 2jpqA4 ASN 39 H -0.02 0.52 -0.19 -0.55 8.53 8.29 2jpqA4 ASN 39 HA -0.04 0.00 0.48 -0.75 4.76 4.45 2jpqA4 ASN 39 HB2 -0.02 0.10 0.15 -0.04 2.88 3.07 2jpqA4 ASN 39 HB3 -0.03 0.10 0.11 -0.04 2.79 2.93 2jpqA4 ASN 39 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 2jpqA4 ASN 39 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 2jpqA4 ILE 40 H -0.04 0.59 -0.19 -0.55 8.25 8.06 2jpqA4 ILE 40 HA -0.05 0.01 0.46 -0.75 4.18 3.85 2jpqA4 ILE 40 HB -0.05 0.20 0.20 -0.04 1.89 2.20 2jpqA4 ILE 40 HG12 -0.02 0.41 0.03 -0.04 1.49 1.87 2jpqA4 ILE 40 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 2jpqA4 ILE 40 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2jpqA4 ILE 40 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 2jpqA4 ALA 41 H -0.17 0.54 -0.08 -0.55 8.40 8.15 2jpqA4 ALA 41 HA -0.23 0.01 0.41 -0.75 4.34 3.77 2jpqA4 ALA 41 HB3 -0.58 0.04 0.12 -0.04 1.41 0.95 2jpqA4 THR 42 H -0.12 0.56 -0.26 -0.55 8.28 7.92 2jpqA4 THR 42 HA -0.07 -0.00 0.38 -0.75 4.39 3.94 2jpqA4 THR 42 HB -0.05 0.10 0.15 -0.04 4.32 4.49 2jpqA4 THR 42 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2jpqA4 ASN 43 H -0.06 0.74 -0.14 -0.55 8.53 8.53 2jpqA4 ASN 43 HA -0.03 -0.01 0.45 -0.75 4.76 4.41 2jpqA4 ASN 43 HB2 -0.04 0.04 0.13 -0.04 2.88 2.96 2jpqA4 ASN 43 HB3 -0.04 0.14 0.18 -0.04 2.79 3.03 2jpqA4 ASN 43 HD21 -0.02 0.01 0.02 -0.04 7.03 6.99 2jpqA4 ASN 43 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 2jpqA4 VAL 44 H -0.06 0.65 -0.19 -0.55 8.24 8.09 2jpqA4 VAL 44 HA -0.03 -0.01 0.43 -0.75 4.13 3.76 2jpqA4 VAL 44 HB -0.08 0.17 0.16 -0.04 2.12 2.33 2jpqA4 VAL 44 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 2jpqA4 VAL 44 HG23 -0.05 0.09 0.01 -0.04 0.95 0.96 2jpqA4 LEU 45 H -0.07 0.71 -0.10 -0.55 8.37 8.37 2jpqA4 LEU 45 HA -0.03 -0.05 0.18 -0.75 4.35 3.70 2jpqA4 LEU 45 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 2jpqA4 LEU 45 HB3 -0.03 -0.09 0.08 -0.04 1.64 1.56 2jpqA4 LEU 45 HG -0.09 0.38 0.07 -0.04 1.64 1.95 2jpqA4 LEU 45 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.72 2jpqA4 LEU 45 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 2jpqA4 ASN 46 H -0.03 0.19 -0.94 -0.55 8.53 7.20 2jpqA4 ASN 46 HA -0.02 0.07 0.72 -0.75 4.76 4.77 2jpqA4 ASN 46 HB2 -0.03 0.11 0.22 -0.04 2.88 3.15 2jpqA4 ASN 46 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 2jpqA4 ASN 46 HD21 -0.03 0.54 -0.04 -0.04 7.03 7.46 2jpqA4 ASN 46 HD22 -0.02 -0.11 -0.06 -0.04 7.74 7.50 2jpqA4 GLN 47 H -0.02 0.60 0.21 -0.55 8.47 8.71 2jpqA4 GLN 47 HA -0.01 0.18 0.89 -0.75 4.36 4.67 2jpqA4 GLN 47 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 2jpqA4 GLN 47 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 2jpqA4 GLN 47 HG2 -0.01 0.04 -0.13 -0.04 2.40 2.26 2jpqA4 GLN 47 HG3 -0.01 -0.06 -0.24 -0.04 2.39 2.04 2jpqA4 GLN 47 HE21 -0.02 0.03 0.00 -0.04 6.97 6.95 2jpqA4 GLN 47 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2jpqA4 ARG 48 H -0.02 0.50 0.12 -0.55 8.46 8.50 2jpqA4 ARG 48 HA -0.01 0.17 0.85 -0.75 4.34 4.59 2jpqA4 ARG 48 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.70 2jpqA4 ARG 48 HB3 -0.02 -0.09 0.19 -0.04 1.80 1.83 2jpqA4 ARG 48 HG2 -0.01 -0.03 0.13 -0.04 1.67 1.71 2jpqA4 ARG 48 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 2jpqA4 ARG 48 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 2jpqA4 ARG 48 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2jpqA4 VAL 49 H -0.01 0.25 -0.05 -0.55 8.24 7.87 2jpqA4 VAL 49 HA -0.00 0.06 0.57 -0.75 4.13 4.00 2jpqA4 VAL 49 HB -0.01 0.07 -0.48 -0.04 2.12 1.65 2jpqA4 VAL 49 HG13 -0.01 0.05 -0.34 -0.04 0.97 0.62 2jpqA4 VAL 49 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 2jpqA4 ALA 50 H 0.00 0.12 0.08 -0.55 8.40 8.06 2jpqA4 ALA 50 HA -0.00 0.17 0.60 -0.75 4.34 4.35 2jpqA4 ALA 50 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 2jpqA4 ALA 51 H -0.00 0.22 0.20 -0.55 8.40 8.27 2jpqA4 ALA 51 HA -0.00 0.19 0.42 -0.75 4.34 4.20 2jpqA4 ALA 51 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2jpqA4 SER 52 H 0.00 0.10 -0.14 -0.55 8.46 7.87 2jpqA4 SER 52 HA 0.00 0.12 0.41 -0.75 4.49 4.27 2jpqA4 SER 52 HB2 0.00 0.02 -0.05 -0.04 3.95 3.88 2jpqA4 SER 52 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 2jpqA4 GLN 53 H 0.00 0.37 -0.84 -0.55 8.47 7.46 2jpqA4 GLN 53 HA 0.01 0.16 0.64 -0.75 4.36 4.41 2jpqA4 GLN 53 HB2 0.01 -0.09 -0.03 -0.04 2.15 2.00 2jpqA4 GLN 53 HB3 0.01 0.09 -0.00 -0.04 2.02 2.07 2jpqA4 GLN 53 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 2jpqA4 GLN 53 HG3 0.01 -0.08 0.10 -0.04 2.39 2.38 2jpqA4 GLN 53 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2jpqA4 GLN 53 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2jpqA4 ARG 54 H 0.00 0.35 -0.18 -0.55 8.46 8.08 2jpqA4 ARG 54 HA -0.00 0.07 0.17 -0.75 4.34 3.82 2jpqA4 ARG 54 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 2jpqA4 ARG 54 HB3 -0.01 0.02 0.05 -0.04 1.80 1.82 2jpqA4 ARG 54 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.50 2jpqA4 ARG 54 HG3 -0.00 0.14 0.04 -0.04 1.67 1.80 2jpqA4 ARG 54 HD2 -0.01 -0.09 0.08 -0.04 3.22 3.17 2jpqA4 ARG 54 HD3 -0.01 0.13 0.08 -0.04 3.22 3.38 2jpqA4 LYS 55 H 0.00 0.16 -0.16 -0.55 8.42 7.87 2jpqA4 LYS 55 HA 0.01 0.15 0.57 -0.75 4.32 4.29 2jpqA4 LYS 55 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2jpqA4 LYS 55 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 2jpqA4 LYS 55 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 2jpqA4 LYS 55 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2jpqA4 LYS 55 HD2 0.01 -0.04 0.09 -0.04 1.69 1.71 2jpqA4 LYS 55 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2jpqA4 LYS 55 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2jpqA4 LYS 55 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2jpqA4 LEU 56 H 0.01 0.12 -0.17 -0.55 8.37 7.78 2jpqA4 LEU 56 HA 0.02 0.06 0.40 -0.75 4.35 4.08 2jpqA4 LEU 56 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 2jpqA4 LEU 56 HB3 0.02 0.02 0.01 -0.04 1.64 1.64 2jpqA4 LEU 56 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 2jpqA4 LEU 56 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2jpqA4 LEU 56 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2jpqA4 ILE 57 H 0.02 0.71 -0.10 -0.55 8.25 8.33 2jpqA4 ILE 57 HA 0.05 0.02 0.29 -0.75 4.18 3.78 2jpqA4 ILE 57 HB 0.02 0.04 0.08 -0.04 1.89 1.99 2jpqA4 ILE 57 HG12 0.04 0.00 -0.04 -0.04 1.49 1.44 2jpqA4 ILE 57 HG13 0.05 -0.04 0.03 -0.04 1.21 1.20 2jpqA4 ILE 57 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 2jpqA4 ILE 57 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 2jpqA4 ALA 58 H 0.02 0.33 -0.39 -0.55 8.40 7.81 2jpqA4 ALA 58 HA 0.04 0.06 0.52 -0.75 4.34 4.20 2jpqA4 ALA 58 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2jpqA4 GLU 59 H 0.05 0.55 -0.07 -0.55 8.60 8.58 2jpqA4 GLU 59 HA 0.06 0.03 0.51 -0.75 4.29 4.13 2jpqA4 GLU 59 HB2 0.03 0.09 0.16 -0.04 2.09 2.33 2jpqA4 GLU 59 HB3 0.03 -0.04 0.06 -0.04 1.99 1.99 2jpqA4 GLU 59 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 2jpqA4 GLU 59 HG3 0.03 0.23 0.15 -0.04 2.34 2.71 2jpqA4 LYS 60 H 0.06 0.71 -0.06 -0.55 8.42 8.57 2jpqA4 LYS 60 HA 0.03 -0.01 0.37 -0.75 4.32 3.97 2jpqA4 LYS 60 HB2 0.04 0.11 0.08 -0.04 1.87 2.06 2jpqA4 LYS 60 HB3 0.07 0.08 0.10 -0.04 1.79 2.01 2jpqA4 LYS 60 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 2jpqA4 LYS 60 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2jpqA4 LYS 60 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 2jpqA4 LYS 60 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2jpqA4 LYS 60 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.90 2jpqA4 LYS 60 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2jpqA4 PHE 61 H 0.19 0.43 -0.43 -0.55 8.34 7.99 2jpqA4 PHE 61 HA 0.01 0.01 0.45 -0.75 4.62 4.34 2jpqA4 PHE 61 HB2 0.01 0.08 0.17 -0.04 3.15 3.36 2jpqA4 PHE 61 HB3 0.00 0.23 0.23 -0.04 3.06 3.48 2jpqA4 PHE 61 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2jpqA4 PHE 61 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2jpqA4 PHE 61 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 2jpqA4 ALA 62 H 0.16 0.48 -0.09 -0.55 8.40 8.40 2jpqA4 ALA 62 HA -0.13 0.01 0.33 -0.75 4.34 3.79 2jpqA4 ALA 62 HB3 0.05 0.02 0.13 -0.04 1.41 1.58 2jpqA4 GLN 63 H -0.00 0.75 -0.06 -0.55 8.47 8.61 2jpqA4 GLN 63 HA -0.03 0.00 0.31 -0.75 4.36 3.89 2jpqA4 GLN 63 HB2 -0.01 0.07 0.08 -0.04 2.15 2.26 2jpqA4 GLN 63 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2jpqA4 GLN 63 HG2 0.01 0.30 0.06 -0.04 2.40 2.73 2jpqA4 GLN 63 HG3 0.01 -0.05 -0.04 -0.04 2.39 2.26 2jpqA4 GLN 63 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jpqA4 GLN 63 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 2jpqA4 ALA 64 H -0.06 0.46 -0.31 -0.55 8.40 7.94 2jpqA4 ALA 64 HA -0.05 0.02 0.44 -0.75 4.34 4.00 2jpqA4 ALA 64 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2jpqA4 LEU 65 H -0.23 0.54 -0.14 -0.55 8.37 7.98 2jpqA4 LEU 65 HA -0.18 0.02 0.37 -0.75 4.35 3.80 2jpqA4 LEU 65 HB2 -0.63 0.07 0.09 -0.04 1.64 1.13 2jpqA4 LEU 65 HB3 -0.26 0.09 0.16 -0.04 1.64 1.58 2jpqA4 LEU 65 HG -0.13 -0.01 -0.17 -0.04 1.64 1.29 2jpqA4 LEU 65 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.72 2jpqA4 LEU 65 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.61 2jpqA4 MET 66 H -0.10 0.69 -0.08 -0.55 8.47 8.44 2jpqA4 MET 66 HA -0.05 0.03 0.45 -0.75 4.52 4.20 2jpqA4 MET 66 HB2 -0.04 0.11 0.09 -0.04 2.15 2.27 2jpqA4 MET 66 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 2jpqA4 MET 66 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.50 2jpqA4 MET 66 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.48 2jpqA4 MET 66 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 2jpqA4 SER 67 H -0.05 0.32 -0.47 -0.55 8.46 7.71 2jpqA4 SER 67 HA -0.02 0.07 0.54 -0.75 4.49 4.32 2jpqA4 SER 67 HB2 -0.03 0.15 0.16 -0.04 3.95 4.19 2jpqA4 SER 67 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 2jpqA4 SER 68 H -0.05 0.35 -0.36 -0.55 8.46 7.85 2jpqA4 SER 68 HA -0.02 0.13 0.79 -0.75 4.49 4.64 2jpqA4 SER 68 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.97 2jpqA4 SER 68 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 2jpqA4 LEU 69 H -0.03 0.25 -0.67 -0.55 8.37 7.37 2jpqA4 LEU 69 HA -0.02 0.08 0.44 -0.75 4.35 4.09 2jpqA4 LEU 69 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 2jpqA4 LEU 69 HB3 -0.02 0.19 0.08 -0.04 1.64 1.85 2jpqA4 LEU 69 HG -0.01 -0.10 0.20 -0.04 1.64 1.68 2jpqA4 LEU 69 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2jpqA4 LEU 69 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2jpqA4 GLU 70 H -0.01 0.15 -0.99 -0.55 8.60 7.19 2jpqA4 GLU 70 HA -0.01 0.03 0.26 -0.75 4.29 3.82 2jpqA4 GLU 70 HB2 -0.01 0.16 0.32 -0.04 2.09 2.53 2jpqA4 GLU 70 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 2jpqA4 GLU 70 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.26 2jpqA4 GLU 70 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.10 2jpqA4 THR 71 H -0.01 0.62 -0.01 -0.55 8.28 8.34 2jpqA4 THR 71 HA 0.00 0.02 0.32 -0.75 4.39 3.98 2jpqA4 THR 71 HB 0.01 0.19 0.25 -0.04 4.32 4.72 2jpqA4 THR 71 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.05 2jpqA4 PRO 72 HA 0.01 0.09 0.31 -0.51 4.44 4.35 2jpqA4 PRO 72 HB2 0.04 -0.02 0.13 -0.04 2.28 2.39 2jpqA4 PRO 72 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2jpqA4 PRO 72 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 2jpqA4 PRO 72 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2jpqA4 PRO 72 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2jpqA4 PRO 72 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 2jpqA4 LYS 73 H 0.01 0.50 0.31 -0.55 8.42 8.68 2jpqA4 LYS 73 HA 0.02 0.06 0.89 -0.75 4.32 4.54 2jpqA4 LYS 73 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2jpqA4 LYS 73 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 2jpqA4 LYS 73 HG2 0.03 0.06 -0.29 -0.04 1.46 1.22 2jpqA4 LYS 73 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 2jpqA4 LYS 73 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.61 2jpqA4 LYS 73 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 2jpqA4 LYS 73 HE2 0.07 0.14 -0.04 -0.04 2.99 3.12 2jpqA4 LYS 73 HE3 0.06 -0.04 -0.36 -0.04 2.99 2.60 2jpqA4 THR 74 H -0.08 0.11 0.03 -0.55 8.28 7.80 2jpqA4 THR 74 HA -0.15 0.14 0.64 -0.75 4.39 4.26 2jpqA4 THR 74 HB -0.11 -0.04 -0.10 -0.04 4.32 4.03 2jpqA4 THR 74 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 2jpqA4 HIS 75 H -0.23 0.14 0.10 -0.55 8.41 7.87 2jpqA4 HIS 75 HA -0.03 0.11 0.34 -0.75 4.63 4.30 2jpqA4 HIS 75 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 2jpqA4 HIS 75 HB3 -0.03 0.03 0.02 -0.04 3.20 3.17 2jpqA4 HIS 75 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.95 2jpqA4 HIS 75 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 2jpqA4 LEU 76 H 0.00 0.07 -0.26 -0.55 8.37 7.64 2jpqA4 LEU 76 HA -0.09 0.17 0.74 -0.75 4.35 4.42 2jpqA4 LEU 76 HB2 -0.10 0.04 0.03 -0.04 1.64 1.57 2jpqA4 LEU 76 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 2jpqA4 LEU 76 HG -0.03 -0.05 0.15 -0.04 1.64 1.67 2jpqA4 LEU 76 HD13 -0.04 0.02 0.03 -0.04 0.93 0.89 2jpqA4 LEU 76 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2jpqA4 GLU 77 H -0.09 0.21 -0.18 -0.55 8.60 8.00 2jpqA4 GLU 77 HA -0.24 0.22 0.85 -0.75 4.29 4.36 2jpqA4 GLU 77 HB2 -0.19 0.02 0.03 -0.04 2.09 1.91 2jpqA4 GLU 77 HB3 -0.07 -0.09 0.15 -0.04 1.99 1.94 2jpqA4 GLU 77 HG2 -0.31 -0.05 -0.34 -0.04 2.34 1.60 2jpqA4 GLU 77 HG3 -0.75 0.05 -0.07 -0.04 2.34 1.53 2jpqA4 HIS 78 H -0.05 0.16 0.01 -0.55 8.41 7.99 2jpqA4 HIS 78 HA -0.30 0.03 0.35 -0.75 4.63 3.96 2jpqA4 HIS 78 HB2 -0.06 0.25 -0.03 -0.04 3.26 3.38 2jpqA4 HIS 78 HB3 -0.04 -0.00 0.01 -0.04 3.20 3.12 2jpqA4 HIS 78 HD2 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2jpqA4 HIS 78 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2jpqA4 HIS 79 H 0.04 0.83 -0.72 -0.55 8.41 8.01 2jpqA4 HIS 79 HA 0.02 0.04 0.52 -0.75 4.63 4.45 2jpqA4 HIS 79 HB2 0.01 0.05 0.07 -0.04 3.26 3.36 2jpqA4 HIS 79 HB3 0.02 -0.01 0.06 -0.04 3.20 3.23 2jpqA4 HIS 79 HD2 0.07 -0.08 -0.01 -0.04 6.97 6.91 2jpqA4 HIS 79 HE1 0.10 -0.00 0.06 -0.04 7.75 7.87 2jpqA4 HIS 80 H -0.00 0.45 0.14 -0.55 8.41 8.46 2jpqA4 HIS 80 HA 0.10 0.08 0.37 -0.75 4.63 4.43 2jpqA4 HIS 80 HB2 0.03 0.01 0.04 -0.04 3.26 3.30 2jpqA4 HIS 80 HB3 0.00 -0.00 0.04 -0.04 3.20 3.20 2jpqA4 HIS 80 HD2 0.04 0.01 -0.05 -0.04 6.97 6.93 2jpqA4 HIS 80 HE1 -0.07 -0.01 0.05 -0.04 7.75 7.67 2jpqA4 HIS 81 H 0.04 0.05 -0.23 -0.55 8.41 7.73 2jpqA4 HIS 81 HA -0.02 0.08 0.46 -0.75 4.63 4.40 2jpqA4 HIS 81 HB2 0.01 -0.05 0.10 -0.04 3.26 3.28 2jpqA4 HIS 81 HB3 -0.11 0.06 0.17 -0.04 3.20 3.28 2jpqA4 HIS 81 HD2 0.05 0.04 -0.01 -0.04 6.97 7.00 2jpqA4 HIS 81 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.73 2jpqA4 HIS 82 H -0.15 0.60 -0.12 -0.55 8.41 8.20 2jpqA4 HIS 82 HA -0.14 -0.08 0.35 -0.75 4.63 4.00 2jpqA4 HIS 82 HB2 -0.00 0.13 -0.28 -0.04 3.26 3.07 2jpqA4 HIS 82 HB3 -0.01 0.02 0.03 -0.04 3.20 3.20 2jpqA4 HIS 82 HD2 -0.12 -0.02 -0.08 -0.04 6.97 6.71 2jpqA4 HIS 82 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65 2jpqA4 HIS 83 H -0.30 0.05 -0.00 -0.55 8.41 7.62 2jpqA4 HIS 83 HA 0.17 0.26 0.62 -0.75 4.63 4.93 2jpqA4 HIS 83 HB2 0.10 -0.02 0.07 -0.04 3.26 3.37 2jpqA4 HIS 83 HB3 0.11 0.22 -0.10 -0.04 3.20 3.39 2jpqA4 HIS 83 HD2 -0.04 0.19 -0.04 -0.04 6.97 7.03 2jpqA4 HIS 83 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70