============================================================================= 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 -1.379 5.846 14.408 -99.200 -91.000 HIS 26 0.900 -2.657 16.795 -8.785 -99.200 -91.000 PHE 61 1.000 1.403 -2.261 2.926 -99.200 -91.000 HIS 75 0.900 -17.333 -17.191 0.218 -99.200 -91.000 HIS 78 0.900 -4.497 -22.471 7.222 -99.200 -91.000 HIS 79 0.900 -10.811 -27.451 2.786 -99.200 -91.000 HIS 80 0.900 -3.742 -24.181 1.960 -99.200 -91.000 HIS 81 0.900 -2.316 -30.731 7.078 -99.200 -91.000 HIS 82 0.900 1.152 -23.290 5.148 -99.200 -91.000 HIS 83 0.900 0.747 -31.028 2.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpqA10 MET 1 HA -0.02 -0.03 0.12 -0.75 4.52 3.84 2jpqA10 MET 1 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 2jpqA10 MET 1 HB3 -0.01 0.01 -0.18 -0.04 2.03 1.82 2jpqA10 MET 1 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.54 2jpqA10 MET 1 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.45 2jpqA10 MET 1 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.98 2jpqA10 PRO 2 HA -0.00 0.15 0.67 -0.51 4.44 4.74 2jpqA10 PRO 2 HB2 -0.00 -0.11 0.13 -0.04 2.28 2.26 2jpqA10 PRO 2 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2jpqA10 PRO 2 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2jpqA10 PRO 2 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 2jpqA10 PRO 2 HD2 -0.02 0.20 0.24 -0.04 3.68 4.06 2jpqA10 PRO 2 HD3 -0.02 0.20 0.14 -0.04 3.65 3.93 2jpqA10 ILE 3 H -0.00 -0.06 0.17 -0.55 8.25 7.81 2jpqA10 ILE 3 HA -0.00 0.21 0.52 -0.75 4.18 4.16 2jpqA10 ILE 3 HB -0.01 -0.01 0.01 -0.04 1.89 1.84 2jpqA10 ILE 3 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 2jpqA10 ILE 3 HG13 0.01 -0.08 -0.03 -0.04 1.21 1.07 2jpqA10 ILE 3 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 2jpqA10 ILE 3 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 2jpqA10 THR 4 H 0.00 -0.02 0.22 -0.55 8.28 7.93 2jpqA10 THR 4 HA 0.02 0.24 0.60 -0.75 4.39 4.50 2jpqA10 THR 4 HB 0.06 -0.19 0.05 -0.04 4.32 4.20 2jpqA10 THR 4 HG23 0.09 0.01 0.08 -0.04 1.22 1.36 2jpqA10 SER 5 H -0.03 0.20 0.11 -0.55 8.46 8.20 2jpqA10 SER 5 HA -0.12 0.19 0.53 -0.75 4.49 4.34 2jpqA10 SER 5 HB2 -0.53 -0.01 0.04 -0.04 3.95 3.40 2jpqA10 SER 5 HB3 -0.41 0.01 0.15 -0.04 3.93 3.65 2jpqA10 LYS 6 H -0.02 -0.04 -0.56 -0.55 8.42 7.25 2jpqA10 LYS 6 HA 0.04 -0.01 0.27 -0.75 4.32 3.86 2jpqA10 LYS 6 HB2 -0.02 -0.01 -0.13 -0.04 1.87 1.68 2jpqA10 LYS 6 HB3 -0.05 0.24 0.15 -0.04 1.79 2.08 2jpqA10 LYS 6 HG2 0.03 0.29 -0.24 -0.04 1.46 1.50 2jpqA10 LYS 6 HG3 0.02 -0.09 -0.02 -0.04 1.46 1.33 2jpqA10 LYS 6 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2jpqA10 LYS 6 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2jpqA10 LYS 6 HE2 0.02 0.02 0.06 -0.04 2.99 3.06 2jpqA10 LYS 6 HE3 0.01 -0.06 0.01 -0.04 2.99 2.92 2jpqA10 TYR 7 H -0.21 0.67 0.07 -0.55 8.29 8.27 2jpqA10 TYR 7 HA 0.01 0.06 0.29 -0.75 4.56 4.16 2jpqA10 TYR 7 HB2 0.01 0.27 0.15 -0.04 3.06 3.44 2jpqA10 TYR 7 HB3 0.01 -0.22 0.24 -0.04 2.98 2.96 2jpqA10 TYR 7 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 2jpqA10 TYR 7 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2jpqA10 THR 8 H 0.19 0.13 0.16 -0.55 8.28 8.21 2jpqA10 THR 8 HA 0.06 0.19 0.80 -0.75 4.39 4.68 2jpqA10 THR 8 HB 0.05 -0.06 0.19 -0.04 4.32 4.47 2jpqA10 THR 8 HG23 0.03 -0.03 0.01 -0.04 1.22 1.18 2jpqA10 ASP 9 H 0.04 0.26 0.17 -0.55 8.40 8.32 2jpqA10 ASP 9 HA 0.04 0.13 0.31 -0.75 4.63 4.35 2jpqA10 ASP 9 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 2jpqA10 ASP 9 HB3 0.03 0.11 0.12 -0.04 2.70 2.91 2jpqA10 GLU 10 H 0.02 0.10 -0.12 -0.55 8.60 8.06 2jpqA10 GLU 10 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2jpqA10 GLU 10 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2jpqA10 GLU 10 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 2jpqA10 GLU 10 HG2 0.01 -0.04 0.04 -0.04 2.34 2.32 2jpqA10 GLU 10 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2jpqA10 GLN 11 H 0.02 0.08 -0.38 -0.55 8.47 7.65 2jpqA10 GLN 11 HA 0.00 0.09 0.43 -0.75 4.36 4.13 2jpqA10 GLN 11 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 2jpqA10 GLN 11 HB3 0.01 0.10 0.21 -0.04 2.02 2.30 2jpqA10 GLN 11 HG2 -0.04 0.02 -0.18 -0.04 2.40 2.16 2jpqA10 GLN 11 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 2jpqA10 GLN 11 HE21 -0.10 0.01 0.00 -0.04 6.97 6.85 2jpqA10 GLN 11 HE22 -0.11 0.02 -0.03 -0.04 7.69 7.53 2jpqA10 VAL 12 H 0.02 0.59 0.04 -0.55 8.24 8.35 2jpqA10 VAL 12 HA -0.01 0.02 0.31 -0.75 4.13 3.70 2jpqA10 VAL 12 HB 0.04 0.01 0.12 -0.04 2.12 2.25 2jpqA10 VAL 12 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 2jpqA10 VAL 12 HG23 0.06 0.10 0.01 -0.04 0.95 1.08 2jpqA10 GLU 13 H 0.02 0.66 -0.08 -0.55 8.60 8.65 2jpqA10 GLU 13 HA 0.01 0.03 0.35 -0.75 4.29 3.92 2jpqA10 GLU 13 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 2jpqA10 GLU 13 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 2jpqA10 GLU 13 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 2jpqA10 GLU 13 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 2jpqA10 LYS 14 H 0.01 0.41 -0.27 -0.55 8.42 8.02 2jpqA10 LYS 14 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2jpqA10 LYS 14 HB2 0.00 0.28 0.24 -0.04 1.87 2.35 2jpqA10 LYS 14 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 2jpqA10 LYS 14 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 2jpqA10 LYS 14 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 2jpqA10 LYS 14 HD2 0.01 -0.13 -0.17 -0.04 1.69 1.36 2jpqA10 LYS 14 HD3 0.01 0.20 0.15 -0.04 1.68 1.99 2jpqA10 LYS 14 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2jpqA10 LYS 14 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jpqA10 ILE 15 H -0.00 0.59 -0.15 -0.55 8.25 8.14 2jpqA10 ILE 15 HA -0.01 0.03 0.60 -0.75 4.18 4.05 2jpqA10 ILE 15 HB -0.01 0.14 0.18 -0.04 1.89 2.15 2jpqA10 ILE 15 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.41 2jpqA10 ILE 15 HG13 -0.02 0.33 0.09 -0.04 1.21 1.56 2jpqA10 ILE 15 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2jpqA10 ILE 15 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.68 2jpqA10 LEU 16 H 0.00 0.64 -0.04 -0.55 8.37 8.42 2jpqA10 LEU 16 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2jpqA10 LEU 16 HB2 0.01 0.18 0.20 -0.04 1.64 1.99 2jpqA10 LEU 16 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2jpqA10 LEU 16 HG 0.01 0.16 0.08 -0.04 1.64 1.85 2jpqA10 LEU 16 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 2jpqA10 LEU 16 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 2jpqA10 ALA 17 H 0.01 0.56 -0.19 -0.55 8.40 8.24 2jpqA10 ALA 17 HA 0.01 0.01 0.40 -0.75 4.34 4.01 2jpqA10 ALA 17 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2jpqA10 GLU 18 H 0.00 0.48 -0.22 -0.55 8.60 8.32 2jpqA10 GLU 18 HA 0.01 0.03 0.47 -0.75 4.29 4.05 2jpqA10 GLU 18 HB2 0.00 0.14 0.21 -0.04 2.09 2.40 2jpqA10 GLU 18 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 2jpqA10 GLU 18 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2jpqA10 GLU 18 HG3 0.00 0.24 0.14 -0.04 2.34 2.69 2jpqA10 VAL 19 H 0.00 0.57 -0.11 -0.55 8.24 8.15 2jpqA10 VAL 19 HA -0.00 0.02 0.52 -0.75 4.13 3.91 2jpqA10 VAL 19 HB 0.00 0.12 0.18 -0.04 2.12 2.38 2jpqA10 VAL 19 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2jpqA10 VAL 19 HG23 -0.01 0.08 0.03 -0.04 0.95 1.01 2jpqA10 ALA 20 H 0.01 0.80 -0.04 -0.55 8.40 8.62 2jpqA10 ALA 20 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2jpqA10 ALA 20 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2jpqA10 LEU 21 H 0.02 0.42 -0.40 -0.55 8.37 7.86 2jpqA10 LEU 21 HA 0.02 0.03 0.53 -0.75 4.35 4.18 2jpqA10 LEU 21 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 2jpqA10 LEU 21 HB3 0.02 0.15 0.18 -0.04 1.64 1.95 2jpqA10 LEU 21 HG 0.02 -0.04 0.08 -0.04 1.64 1.66 2jpqA10 LEU 21 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2jpqA10 LEU 21 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.74 2jpqA10 VAL 22 H 0.03 0.48 -0.15 -0.55 8.24 8.05 2jpqA10 VAL 22 HA 0.16 0.01 0.45 -0.75 4.13 4.00 2jpqA10 VAL 22 HB -0.01 0.18 0.24 -0.04 2.12 2.50 2jpqA10 VAL 22 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.65 2jpqA10 VAL 22 HG23 0.02 0.07 0.09 -0.04 0.95 1.09 2jpqA10 LEU 23 H 0.02 0.63 -0.08 -0.55 8.37 8.40 2jpqA10 LEU 23 HA 0.03 -0.02 0.35 -0.75 4.35 3.95 2jpqA10 LEU 23 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 2jpqA10 LEU 23 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 2jpqA10 LEU 23 HG 0.01 -0.05 -0.00 -0.04 1.64 1.55 2jpqA10 LEU 23 HD13 -0.01 0.07 -0.01 -0.04 0.93 0.93 2jpqA10 LEU 23 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2jpqA10 GLU 24 H 0.04 0.41 -0.41 -0.55 8.60 8.10 2jpqA10 GLU 24 HA 0.03 0.04 0.45 -0.75 4.29 4.06 2jpqA10 GLU 24 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 2jpqA10 GLU 24 HB3 0.02 0.05 0.19 -0.04 1.99 2.21 2jpqA10 GLU 24 HG2 0.01 -0.04 0.00 -0.04 2.34 2.28 2jpqA10 GLU 24 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.27 2jpqA10 LYS 25 H 0.06 0.72 0.05 -0.55 8.42 8.69 2jpqA10 LYS 25 HA -0.01 0.02 0.38 -0.75 4.32 3.95 2jpqA10 LYS 25 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 2jpqA10 LYS 25 HB3 0.08 0.03 0.16 -0.04 1.79 2.02 2jpqA10 LYS 25 HG2 -0.20 0.01 -0.15 -0.04 1.46 1.08 2jpqA10 LYS 25 HG3 -0.06 -0.04 0.06 -0.04 1.46 1.38 2jpqA10 LYS 25 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2jpqA10 LYS 25 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.55 2jpqA10 LYS 25 HE2 -0.17 0.01 -0.03 -0.04 2.99 2.76 2jpqA10 LYS 25 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2jpqA10 HIS 26 H 0.19 0.60 -0.17 -0.55 8.41 8.49 2jpqA10 HIS 26 HA 0.00 0.09 0.56 -0.75 4.63 4.53 2jpqA10 HIS 26 HB2 0.00 0.09 0.03 -0.04 3.26 3.35 2jpqA10 HIS 26 HB3 0.00 -0.07 0.09 -0.04 3.20 3.18 2jpqA10 HIS 26 HD2 0.00 0.11 0.12 -0.04 6.97 7.16 2jpqA10 HIS 26 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2jpqA10 ALA 27 H 0.06 0.24 -0.80 -0.55 8.40 7.35 2jpqA10 ALA 27 HA 0.03 0.10 0.30 -0.75 4.34 4.01 2jpqA10 ALA 27 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 2jpqA10 ALA 28 H 0.05 0.61 -0.01 -0.55 8.40 8.50 2jpqA10 ALA 28 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 2jpqA10 ALA 28 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 2jpqA10 SER 29 H 0.02 0.10 0.23 -0.55 8.46 8.26 2jpqA10 SER 29 HA 0.01 0.21 0.48 -0.75 4.49 4.44 2jpqA10 SER 29 HB2 0.01 -0.26 0.11 -0.04 3.95 3.77 2jpqA10 SER 29 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2jpqA10 PRO 30 HA 0.01 0.14 0.40 -0.51 4.44 4.48 2jpqA10 PRO 30 HB2 0.01 -0.02 0.08 -0.04 2.28 2.32 2jpqA10 PRO 30 HB3 0.01 0.09 0.10 -0.04 2.02 2.17 2jpqA10 PRO 30 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2jpqA10 PRO 30 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2jpqA10 PRO 30 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 2jpqA10 PRO 30 HD3 0.01 0.25 0.24 -0.04 3.65 4.10 2jpqA10 GLU 31 H 0.01 0.17 -0.10 -0.55 8.60 8.13 2jpqA10 GLU 31 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2jpqA10 GLU 31 HB2 0.01 -0.01 0.03 -0.04 2.09 2.07 2jpqA10 GLU 31 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 2jpqA10 GLU 31 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2jpqA10 GLU 31 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 2jpqA10 LEU 32 H 0.01 0.06 -0.30 -0.55 8.37 7.60 2jpqA10 LEU 32 HA 0.01 0.05 0.39 -0.75 4.35 4.05 2jpqA10 LEU 32 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 2jpqA10 LEU 32 HB3 0.01 0.14 0.10 -0.04 1.64 1.84 2jpqA10 LEU 32 HG -0.00 0.02 -0.17 -0.04 1.64 1.44 2jpqA10 LEU 32 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2jpqA10 LEU 32 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 2jpqA10 THR 33 H 0.01 0.58 -0.31 -0.55 8.28 8.01 2jpqA10 THR 33 HA 0.01 0.02 0.36 -0.75 4.39 4.01 2jpqA10 THR 33 HB 0.01 0.17 0.18 -0.04 4.32 4.64 2jpqA10 THR 33 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2jpqA10 LEU 34 H 0.01 0.57 -0.06 -0.55 8.37 8.35 2jpqA10 LEU 34 HA 0.03 0.03 0.41 -0.75 4.35 4.06 2jpqA10 LEU 34 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 2jpqA10 LEU 34 HB3 0.02 0.05 0.07 -0.04 1.64 1.75 2jpqA10 LEU 34 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 2jpqA10 LEU 34 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2jpqA10 LEU 34 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2jpqA10 MET 35 H 0.01 0.54 -0.26 -0.55 8.47 8.22 2jpqA10 MET 35 HA 0.01 0.01 0.46 -0.75 4.52 4.24 2jpqA10 MET 35 HB2 0.01 0.05 0.10 -0.04 2.15 2.26 2jpqA10 MET 35 HB3 0.00 0.22 0.22 -0.04 2.03 2.43 2jpqA10 MET 35 HG2 -0.00 -0.03 -0.24 -0.04 2.63 2.32 2jpqA10 MET 35 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 2jpqA10 MET 35 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 2jpqA10 ILE 36 H 0.00 0.63 -0.17 -0.55 8.25 8.16 2jpqA10 ILE 36 HA -0.01 -0.01 0.39 -0.75 4.18 3.79 2jpqA10 ILE 36 HB -0.00 0.22 0.19 -0.04 1.89 2.26 2jpqA10 ILE 36 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 2jpqA10 ILE 36 HG13 -0.01 0.16 0.11 -0.04 1.21 1.43 2jpqA10 ILE 36 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2jpqA10 ILE 36 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 2jpqA10 ALA 37 H 0.02 0.46 -0.22 -0.55 8.40 8.11 2jpqA10 ALA 37 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 2jpqA10 ALA 37 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 2jpqA10 GLY 38 H 0.02 0.51 -0.23 -0.55 8.43 8.18 2jpqA10 GLY 38 HA2 -0.03 0.00 0.48 -0.51 4.01 3.95 2jpqA10 GLY 38 HA3 0.00 0.09 0.32 -0.51 4.01 3.92 2jpqA10 ASN 39 H -0.01 0.49 -0.16 -0.55 8.53 8.31 2jpqA10 ASN 39 HA -0.03 0.01 0.45 -0.75 4.76 4.43 2jpqA10 ASN 39 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 2jpqA10 ASN 39 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.71 2jpqA10 ASN 39 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 2jpqA10 ASN 39 HD22 -0.01 -0.04 -0.14 -0.04 7.74 7.51 2jpqA10 ILE 40 H -0.03 0.62 -0.15 -0.55 8.25 8.13 2jpqA10 ILE 40 HA -0.04 0.00 0.43 -0.75 4.18 3.82 2jpqA10 ILE 40 HB -0.03 0.18 0.19 -0.04 1.89 2.19 2jpqA10 ILE 40 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.38 2jpqA10 ILE 40 HG13 -0.02 0.31 0.08 -0.04 1.21 1.55 2jpqA10 ILE 40 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2jpqA10 ILE 40 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 2jpqA10 ALA 41 H -0.11 0.58 -0.08 -0.55 8.40 8.24 2jpqA10 ALA 41 HA -0.22 -0.01 0.35 -0.75 4.34 3.71 2jpqA10 ALA 41 HB3 -0.41 0.03 0.11 -0.04 1.41 1.10 2jpqA10 THR 42 H -0.09 0.66 -0.15 -0.55 8.28 8.15 2jpqA10 THR 42 HA -0.07 0.00 0.32 -0.75 4.39 3.89 2jpqA10 THR 42 HB -0.04 0.08 0.15 -0.04 4.32 4.46 2jpqA10 THR 42 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 2jpqA10 ASN 43 H -0.05 0.60 -0.17 -0.55 8.53 8.36 2jpqA10 ASN 43 HA -0.03 0.00 0.35 -0.75 4.76 4.33 2jpqA10 ASN 43 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 2jpqA10 ASN 43 HB3 -0.04 0.12 0.17 -0.04 2.79 3.01 2jpqA10 ASN 43 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 2jpqA10 ASN 43 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.62 2jpqA10 VAL 44 H -0.06 0.62 -0.18 -0.55 8.24 8.08 2jpqA10 VAL 44 HA -0.03 -0.12 0.56 -0.75 4.13 3.79 2jpqA10 VAL 44 HB -0.07 0.18 0.13 -0.04 2.12 2.32 2jpqA10 VAL 44 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.67 2jpqA10 VAL 44 HG23 -0.04 0.04 0.03 -0.04 0.95 0.94 2jpqA10 LEU 45 H -0.06 0.63 -0.14 -0.55 8.37 8.25 2jpqA10 LEU 45 HA -0.03 -0.04 0.28 -0.75 4.35 3.80 2jpqA10 LEU 45 HB2 -0.05 0.14 0.10 -0.04 1.64 1.79 2jpqA10 LEU 45 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.51 2jpqA10 LEU 45 HG -0.11 0.30 0.02 -0.04 1.64 1.82 2jpqA10 LEU 45 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 2jpqA10 LEU 45 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.71 2jpqA10 ASN 46 H -0.03 0.20 -0.73 -0.55 8.53 7.42 2jpqA10 ASN 46 HA -0.02 0.06 0.70 -0.75 4.76 4.75 2jpqA10 ASN 46 HB2 -0.02 0.12 0.25 -0.04 2.88 3.19 2jpqA10 ASN 46 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 2jpqA10 ASN 46 HD21 -0.02 -0.07 -0.16 -0.04 7.03 6.73 2jpqA10 ASN 46 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.60 2jpqA10 GLN 47 H -0.02 0.49 0.21 -0.55 8.47 8.60 2jpqA10 GLN 47 HA -0.01 0.18 0.78 -0.75 4.36 4.56 2jpqA10 GLN 47 HB2 -0.01 -0.03 0.00 -0.04 2.15 2.07 2jpqA10 GLN 47 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 2jpqA10 GLN 47 HG2 -0.02 0.08 0.17 -0.04 2.40 2.59 2jpqA10 GLN 47 HG3 -0.02 -0.05 0.14 -0.04 2.39 2.43 2jpqA10 GLN 47 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 2jpqA10 GLN 47 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2jpqA10 ARG 48 H -0.02 0.18 0.29 -0.55 8.46 8.35 2jpqA10 ARG 48 HA -0.01 0.06 0.28 -0.75 4.34 3.91 2jpqA10 ARG 48 HB2 -0.02 -0.05 0.21 -0.04 1.90 1.99 2jpqA10 ARG 48 HB3 -0.01 -0.04 0.19 -0.04 1.80 1.90 2jpqA10 ARG 48 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.62 2jpqA10 ARG 48 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.61 2jpqA10 ARG 48 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2jpqA10 ARG 48 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.15 2jpqA10 VAL 49 H -0.01 0.25 -0.77 -0.55 8.24 7.16 2jpqA10 VAL 49 HA 0.00 0.07 0.77 -0.75 4.13 4.22 2jpqA10 VAL 49 HB -0.01 -0.00 -0.35 -0.04 2.12 1.72 2jpqA10 VAL 49 HG13 -0.01 0.03 -0.25 -0.04 0.97 0.69 2jpqA10 VAL 49 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.81 2jpqA10 ALA 50 H 0.00 0.09 0.08 -0.55 8.40 8.03 2jpqA10 ALA 50 HA -0.00 0.20 0.66 -0.75 4.34 4.44 2jpqA10 ALA 50 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2jpqA10 ALA 51 H -0.00 0.22 0.20 -0.55 8.40 8.27 2jpqA10 ALA 51 HA -0.00 0.20 0.42 -0.75 4.34 4.20 2jpqA10 ALA 51 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 2jpqA10 SER 52 H -0.00 0.10 -0.16 -0.55 8.46 7.86 2jpqA10 SER 52 HA 0.00 0.14 0.43 -0.75 4.49 4.31 2jpqA10 SER 52 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2jpqA10 SER 52 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 2jpqA10 GLN 53 H 0.00 0.40 -0.73 -0.55 8.47 7.60 2jpqA10 GLN 53 HA 0.01 0.18 0.84 -0.75 4.36 4.63 2jpqA10 GLN 53 HB2 0.01 -0.07 -0.03 -0.04 2.15 2.02 2jpqA10 GLN 53 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2jpqA10 GLN 53 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 2jpqA10 GLN 53 HG3 0.01 -0.11 0.13 -0.04 2.39 2.38 2jpqA10 GLN 53 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 2jpqA10 GLN 53 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2jpqA10 ARG 54 H -0.00 0.32 -0.13 -0.55 8.46 8.10 2jpqA10 ARG 54 HA -0.01 0.08 0.21 -0.75 4.34 3.87 2jpqA10 ARG 54 HB2 -0.00 -0.10 0.20 -0.04 1.90 1.96 2jpqA10 ARG 54 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 2jpqA10 ARG 54 HG2 -0.01 0.09 -0.06 -0.04 1.67 1.65 2jpqA10 ARG 54 HG3 -0.00 0.05 0.26 -0.04 1.67 1.93 2jpqA10 ARG 54 HD2 -0.01 -0.09 0.09 -0.04 3.22 3.17 2jpqA10 ARG 54 HD3 -0.01 0.24 0.09 -0.04 3.22 3.50 2jpqA10 LYS 55 H 0.00 0.21 -0.03 -0.55 8.42 8.04 2jpqA10 LYS 55 HA 0.01 0.11 0.36 -0.75 4.32 4.04 2jpqA10 LYS 55 HB2 0.00 0.02 0.10 -0.04 1.87 1.96 2jpqA10 LYS 55 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 2jpqA10 LYS 55 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2jpqA10 LYS 55 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2jpqA10 LYS 55 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2jpqA10 LYS 55 HD3 0.02 -0.06 0.12 -0.04 1.68 1.71 2jpqA10 LYS 55 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2jpqA10 LYS 55 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2jpqA10 LEU 56 H 0.01 0.11 -0.50 -0.55 8.37 7.43 2jpqA10 LEU 56 HA 0.02 0.09 0.46 -0.75 4.35 4.16 2jpqA10 LEU 56 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 2jpqA10 LEU 56 HB3 0.01 0.07 0.13 -0.04 1.64 1.81 2jpqA10 LEU 56 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2jpqA10 LEU 56 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 2jpqA10 LEU 56 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 2jpqA10 ILE 57 H 0.02 0.83 0.03 -0.55 8.25 8.58 2jpqA10 ILE 57 HA 0.04 0.03 0.46 -0.75 4.18 3.96 2jpqA10 ILE 57 HB 0.02 0.02 0.12 -0.04 1.89 2.01 2jpqA10 ILE 57 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 2jpqA10 ILE 57 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 2jpqA10 ILE 57 HG23 0.00 0.06 -0.09 -0.04 0.93 0.86 2jpqA10 ILE 57 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 2jpqA10 ALA 58 H 0.02 0.41 -0.29 -0.55 8.40 7.99 2jpqA10 ALA 58 HA 0.06 0.04 0.52 -0.75 4.34 4.21 2jpqA10 ALA 58 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 2jpqA10 GLU 59 H 0.05 0.36 -0.36 -0.55 8.60 8.10 2jpqA10 GLU 59 HA 0.06 0.01 0.49 -0.75 4.29 4.10 2jpqA10 GLU 59 HB2 0.03 0.18 0.25 -0.04 2.09 2.50 2jpqA10 GLU 59 HB3 0.03 0.08 0.12 -0.04 1.99 2.18 2jpqA10 GLU 59 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 2jpqA10 GLU 59 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2jpqA10 LYS 60 H 0.06 0.42 -0.15 -0.55 8.42 8.19 2jpqA10 LYS 60 HA 0.04 0.04 0.40 -0.75 4.32 4.04 2jpqA10 LYS 60 HB2 0.08 0.17 0.19 -0.04 1.87 2.27 2jpqA10 LYS 60 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 2jpqA10 LYS 60 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2jpqA10 LYS 60 HG3 0.04 0.24 0.14 -0.04 1.46 1.83 2jpqA10 LYS 60 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2jpqA10 LYS 60 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 2jpqA10 LYS 60 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 2jpqA10 LYS 60 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2jpqA10 PHE 61 H 0.20 0.45 -0.22 -0.55 8.34 8.21 2jpqA10 PHE 61 HA 0.01 0.02 0.37 -0.75 4.62 4.27 2jpqA10 PHE 61 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 2jpqA10 PHE 61 HB3 0.01 0.12 0.20 -0.04 3.06 3.35 2jpqA10 PHE 61 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 2jpqA10 PHE 61 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2jpqA10 PHE 61 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2jpqA10 ALA 62 H 0.20 0.67 -0.09 -0.55 8.40 8.65 2jpqA10 ALA 62 HA -0.02 0.00 0.36 -0.75 4.34 3.92 2jpqA10 ALA 62 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 2jpqA10 GLN 63 H 0.02 0.80 -0.07 -0.55 8.47 8.67 2jpqA10 GLN 63 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 2jpqA10 GLN 63 HB2 0.02 0.04 0.13 -0.04 2.15 2.29 2jpqA10 GLN 63 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 2jpqA10 GLN 63 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 2jpqA10 GLN 63 HG3 0.00 -0.00 -0.08 -0.04 2.39 2.26 2jpqA10 GLN 63 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2jpqA10 GLN 63 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2jpqA10 ALA 64 H -0.04 0.63 -0.11 -0.55 8.40 8.34 2jpqA10 ALA 64 HA -0.04 0.04 0.47 -0.75 4.34 4.06 2jpqA10 ALA 64 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 2jpqA10 LEU 65 H -0.19 0.50 -0.27 -0.55 8.37 7.86 2jpqA10 LEU 65 HA -0.16 0.01 0.41 -0.75 4.35 3.85 2jpqA10 LEU 65 HB2 -0.54 0.11 0.11 -0.04 1.64 1.28 2jpqA10 LEU 65 HB3 -0.19 0.09 0.12 -0.04 1.64 1.62 2jpqA10 LEU 65 HG -0.10 -0.01 -0.10 -0.04 1.64 1.39 2jpqA10 LEU 65 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.69 2jpqA10 LEU 65 HD23 -0.16 -0.02 -0.05 -0.04 0.89 0.62 2jpqA10 MET 66 H -0.06 0.62 -0.09 -0.55 8.47 8.39 2jpqA10 MET 66 HA -0.02 0.01 0.48 -0.75 4.52 4.23 2jpqA10 MET 66 HB2 -0.00 0.14 0.18 -0.04 2.15 2.43 2jpqA10 MET 66 HB3 0.01 -0.06 0.05 -0.04 2.03 1.99 2jpqA10 MET 66 HG2 -0.01 0.37 0.09 -0.04 2.63 3.03 2jpqA10 MET 66 HG3 0.01 -0.08 -0.01 -0.04 2.56 2.44 2jpqA10 MET 66 HE3 -0.01 -0.00 -0.11 -0.04 2.10 1.93 2jpqA10 SER 67 H -0.03 0.49 -0.22 -0.55 8.46 8.16 2jpqA10 SER 67 HA -0.00 0.05 0.51 -0.75 4.49 4.29 2jpqA10 SER 67 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2jpqA10 SER 67 HB3 -0.02 0.09 0.12 -0.04 3.93 4.08 2jpqA10 SER 68 H -0.04 0.37 -0.32 -0.55 8.46 7.92 2jpqA10 SER 68 HA -0.02 0.07 0.59 -0.75 4.49 4.38 2jpqA10 SER 68 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 2jpqA10 SER 68 HB3 -0.03 -0.12 0.14 -0.04 3.93 3.88 2jpqA10 LEU 69 H -0.02 0.20 -0.80 -0.55 8.37 7.20 2jpqA10 LEU 69 HA -0.02 0.00 0.59 -0.75 4.35 4.16 2jpqA10 LEU 69 HB2 -0.02 0.39 0.26 -0.04 1.64 2.23 2jpqA10 LEU 69 HB3 -0.01 -0.11 0.13 -0.04 1.64 1.60 2jpqA10 LEU 69 HG -0.03 0.17 -0.00 -0.04 1.64 1.74 2jpqA10 LEU 69 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 2jpqA10 LEU 69 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.77 2jpqA10 GLU 70 H -0.01 0.39 0.11 -0.55 8.60 8.55 2jpqA10 GLU 70 HA -0.01 0.11 0.61 -0.75 4.29 4.25 2jpqA10 GLU 70 HB2 -0.00 -0.02 0.22 -0.04 2.09 2.24 2jpqA10 GLU 70 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 2jpqA10 GLU 70 HG2 0.00 0.01 -0.03 -0.04 2.34 2.27 2jpqA10 GLU 70 HG3 -0.00 0.17 -0.07 -0.04 2.34 2.39 2jpqA10 THR 71 H -0.03 0.40 0.12 -0.55 8.28 8.23 2jpqA10 THR 71 HA -0.02 0.21 0.89 -0.75 4.39 4.72 2jpqA10 THR 71 HB -0.02 0.00 -0.19 -0.04 4.32 4.07 2jpqA10 THR 71 HG23 -0.03 0.03 0.01 -0.04 1.22 1.20 2jpqA10 PRO 72 HA -0.12 0.06 0.48 -0.51 4.44 4.35 2jpqA10 PRO 72 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 2jpqA10 PRO 72 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2jpqA10 PRO 72 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2jpqA10 PRO 72 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 2jpqA10 PRO 72 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 2jpqA10 PRO 72 HD3 -0.00 0.25 0.11 -0.04 3.65 3.96 2jpqA10 LYS 73 H -0.18 0.26 0.36 -0.55 8.42 8.30 2jpqA10 LYS 73 HA -0.05 0.15 0.67 -0.75 4.32 4.34 2jpqA10 LYS 73 HB2 -0.06 0.03 0.07 -0.04 1.87 1.86 2jpqA10 LYS 73 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 2jpqA10 LYS 73 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 2jpqA10 LYS 73 HG3 -0.04 -0.04 -0.60 -0.04 1.46 0.74 2jpqA10 LYS 73 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2jpqA10 LYS 73 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2jpqA10 LYS 73 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.84 2jpqA10 LYS 73 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2jpqA10 THR 74 H -0.19 0.26 0.32 -0.55 8.28 8.13 2jpqA10 THR 74 HA -0.08 0.16 0.66 -0.75 4.39 4.37 2jpqA10 THR 74 HB -0.03 0.11 -0.03 -0.04 4.32 4.33 2jpqA10 THR 74 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 2jpqA10 HIS 75 H 0.04 0.12 0.19 -0.55 8.41 8.21 2jpqA10 HIS 75 HA 0.01 0.26 0.82 -0.75 4.63 4.97 2jpqA10 HIS 75 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 2jpqA10 HIS 75 HB3 -0.00 0.02 0.16 -0.04 3.20 3.33 2jpqA10 HIS 75 HD2 0.00 0.02 0.02 -0.04 6.97 6.96 2jpqA10 HIS 75 HE1 -0.00 0.01 -0.13 -0.04 7.75 7.58 2jpqA10 LEU 76 H 0.03 0.01 0.09 -0.55 8.37 7.96 2jpqA10 LEU 76 HA 0.04 0.16 0.69 -0.75 4.35 4.49 2jpqA10 LEU 76 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.60 2jpqA10 LEU 76 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2jpqA10 LEU 76 HG -0.05 0.02 0.01 -0.04 1.64 1.58 2jpqA10 LEU 76 HD13 -0.51 0.01 -0.01 -0.04 0.93 0.38 2jpqA10 LEU 76 HD23 0.06 -0.00 -0.18 -0.04 0.89 0.73 2jpqA10 GLU 77 H 0.06 0.17 0.13 -0.55 8.60 8.41 2jpqA10 GLU 77 HA 0.09 0.05 0.32 -0.75 4.29 4.00 2jpqA10 GLU 77 HB2 0.07 -0.02 0.18 -0.04 2.09 2.27 2jpqA10 GLU 77 HB3 0.07 0.04 0.02 -0.04 1.99 2.08 2jpqA10 GLU 77 HG2 0.05 0.03 0.08 -0.04 2.34 2.45 2jpqA10 GLU 77 HG3 0.04 0.00 0.05 -0.04 2.34 2.39 2jpqA10 HIS 78 H 0.15 0.21 0.25 -0.55 8.41 8.48 2jpqA10 HIS 78 HA 0.09 0.05 0.32 -0.75 4.63 4.33 2jpqA10 HIS 78 HB2 0.03 -0.01 -0.08 -0.04 3.26 3.16 2jpqA10 HIS 78 HB3 0.03 0.12 -0.10 -0.04 3.20 3.21 2jpqA10 HIS 78 HD2 -0.02 -0.05 0.01 -0.04 6.97 6.87 2jpqA10 HIS 78 HE1 -0.10 -0.03 0.03 -0.04 7.75 7.61 2jpqA10 HIS 79 H 0.18 0.18 -0.16 -0.55 8.41 8.07 2jpqA10 HIS 79 HA 0.04 0.14 0.40 -0.75 4.63 4.47 2jpqA10 HIS 79 HB2 0.04 -0.05 -0.09 -0.04 3.26 3.13 2jpqA10 HIS 79 HB3 0.02 -0.00 0.14 -0.04 3.20 3.32 2jpqA10 HIS 79 HD2 -0.00 -0.00 0.06 -0.04 6.97 6.98 2jpqA10 HIS 79 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2jpqA10 HIS 80 H -0.18 0.66 -0.36 -0.55 8.41 7.99 2jpqA10 HIS 80 HA -0.17 -0.05 0.25 -0.75 4.63 3.91 2jpqA10 HIS 80 HB2 -0.17 0.01 0.05 -0.04 3.26 3.11 2jpqA10 HIS 80 HB3 -0.21 0.31 0.43 -0.04 3.20 3.69 2jpqA10 HIS 80 HD2 -0.25 -0.15 -0.47 -0.04 6.97 6.06 2jpqA10 HIS 80 HE1 -0.20 -0.02 -0.06 -0.04 7.75 7.43 2jpqA10 HIS 81 H 0.19 0.09 0.10 -0.55 8.41 8.25 2jpqA10 HIS 81 HA -0.04 0.11 0.74 -0.75 4.63 4.69 2jpqA10 HIS 81 HB2 0.05 0.04 0.09 -0.04 3.26 3.40 2jpqA10 HIS 81 HB3 0.01 -0.00 0.11 -0.04 3.20 3.28 2jpqA10 HIS 81 HD2 -0.09 -0.06 0.08 -0.04 6.97 6.86 2jpqA10 HIS 81 HE1 -0.09 -0.02 -0.05 -0.04 7.75 7.55 2jpqA10 HIS 82 H 0.13 0.09 0.16 -0.55 8.41 8.25 2jpqA10 HIS 82 HA -0.06 0.08 0.45 -0.75 4.63 4.35 2jpqA10 HIS 82 HB2 0.03 -0.01 0.14 -0.04 3.26 3.38 2jpqA10 HIS 82 HB3 -0.02 -0.02 -0.02 -0.04 3.20 3.10 2jpqA10 HIS 82 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.88 2jpqA10 HIS 82 HE1 0.06 0.01 0.00 -0.04 7.75 7.78 2jpqA10 HIS 83 H -0.08 0.16 0.08 -0.55 8.41 8.02 2jpqA10 HIS 83 HA -0.01 0.15 0.36 -0.75 4.63 4.38 2jpqA10 HIS 83 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.19 2jpqA10 HIS 83 HB3 -0.22 0.12 -0.18 -0.04 3.20 2.88 2jpqA10 HIS 83 HD2 -0.05 -0.02 0.00 -0.04 6.97 6.87 2jpqA10 HIS 83 HE1 -0.11 -0.00 -0.01 -0.04 7.75 7.59