============================================================================= 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 -1.983 6.311 14.625 -99.200 -91.000 HIS 26 0.900 -2.611 16.271 -9.623 -99.200 -91.000 PHE 61 1.000 1.358 -1.977 2.566 -99.200 -91.000 HIS 75 0.900 -16.785 -18.334 5.658 -99.200 -91.000 HIS 78 0.900 -18.919 -29.278 -3.504 -99.200 -91.000 HIS 79 0.900 -25.536 -25.791 -3.663 -99.200 -91.000 HIS 80 0.900 -27.833 -31.145 0.091 -99.200 -91.000 HIS 81 0.900 -24.541 -35.425 3.669 -99.200 -91.000 HIS 82 0.900 -20.916 -33.976 -2.723 -99.200 -91.000 HIS 83 0.900 -14.476 -35.131 1.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpqA20 MET 1 HA 0.01 -0.06 0.20 -0.75 4.52 3.91 2jpqA20 MET 1 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 2jpqA20 MET 1 HB3 0.01 -0.02 0.06 -0.04 2.03 2.03 2jpqA20 MET 1 HG2 0.01 0.03 -0.43 -0.04 2.63 2.20 2jpqA20 MET 1 HG3 0.01 -0.02 -0.09 -0.04 2.56 2.42 2jpqA20 MET 1 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2jpqA20 PRO 2 HA 0.03 0.05 0.54 -0.51 4.44 4.54 2jpqA20 PRO 2 HB2 0.04 -0.02 0.08 -0.04 2.28 2.33 2jpqA20 PRO 2 HB3 0.04 0.04 0.05 -0.04 2.02 2.12 2jpqA20 PRO 2 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 2jpqA20 PRO 2 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 2jpqA20 PRO 2 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 2jpqA20 PRO 2 HD3 0.01 0.15 0.16 -0.04 3.65 3.94 2jpqA20 ILE 3 H 0.02 0.16 0.22 -0.55 8.25 8.10 2jpqA20 ILE 3 HA 0.01 0.07 0.64 -0.75 4.18 4.14 2jpqA20 ILE 3 HB -0.00 0.06 0.07 -0.04 1.89 1.98 2jpqA20 ILE 3 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.37 2jpqA20 ILE 3 HG13 -0.03 0.20 -0.18 -0.04 1.21 1.16 2jpqA20 ILE 3 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 2jpqA20 ILE 3 HD13 -0.01 -0.04 0.06 -0.04 0.88 0.86 2jpqA20 THR 4 H 0.00 0.11 0.15 -0.55 8.28 7.99 2jpqA20 THR 4 HA 0.04 0.08 0.47 -0.75 4.39 4.22 2jpqA20 THR 4 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 2jpqA20 THR 4 HG23 0.04 0.01 -0.04 -0.04 1.22 1.18 2jpqA20 SER 5 H -0.05 0.29 0.23 -0.55 8.46 8.39 2jpqA20 SER 5 HA -0.15 0.15 0.55 -0.75 4.49 4.29 2jpqA20 SER 5 HB2 -0.32 0.16 -0.10 -0.04 3.95 3.65 2jpqA20 SER 5 HB3 -1.06 0.02 0.01 -0.04 3.93 2.86 2jpqA20 LYS 6 H -0.12 0.17 0.15 -0.55 8.42 8.07 2jpqA20 LYS 6 HA 0.07 0.20 0.73 -0.75 4.32 4.57 2jpqA20 LYS 6 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 2jpqA20 LYS 6 HB3 0.03 0.01 0.09 -0.04 1.79 1.87 2jpqA20 LYS 6 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 2jpqA20 LYS 6 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 2jpqA20 LYS 6 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2jpqA20 LYS 6 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2jpqA20 LYS 6 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jpqA20 LYS 6 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jpqA20 TYR 7 H -0.26 -0.06 -0.13 -0.55 8.29 7.29 2jpqA20 TYR 7 HA 0.00 0.03 0.24 -0.75 4.56 4.08 2jpqA20 TYR 7 HB2 0.00 0.24 -0.22 -0.04 3.06 3.04 2jpqA20 TYR 7 HB3 0.00 -0.22 0.18 -0.04 2.98 2.90 2jpqA20 TYR 7 HD2 0.01 0.03 -0.19 -0.04 7.15 6.96 2jpqA20 TYR 7 HE2 0.01 0.03 -0.00 -0.04 6.85 6.84 2jpqA20 THR 8 H 0.20 0.12 0.16 -0.55 8.28 8.21 2jpqA20 THR 8 HA 0.05 0.18 0.86 -0.75 4.39 4.72 2jpqA20 THR 8 HB 0.05 -0.07 0.16 -0.04 4.32 4.42 2jpqA20 THR 8 HG23 0.03 -0.02 0.02 -0.04 1.22 1.20 2jpqA20 ASP 9 H 0.03 0.21 0.16 -0.55 8.40 8.26 2jpqA20 ASP 9 HA 0.03 0.19 0.33 -0.75 4.63 4.43 2jpqA20 ASP 9 HB2 0.02 -0.11 0.19 -0.04 2.71 2.77 2jpqA20 ASP 9 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2jpqA20 GLU 10 H 0.02 0.14 0.01 -0.55 8.60 8.22 2jpqA20 GLU 10 HA 0.01 0.09 0.39 -0.75 4.29 4.03 2jpqA20 GLU 10 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2jpqA20 GLU 10 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2jpqA20 GLU 10 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 2jpqA20 GLU 10 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 2jpqA20 GLN 11 H 0.02 0.00 -0.59 -0.55 8.47 7.36 2jpqA20 GLN 11 HA -0.00 0.07 0.40 -0.75 4.36 4.08 2jpqA20 GLN 11 HB2 0.02 -0.08 0.10 -0.04 2.15 2.16 2jpqA20 GLN 11 HB3 0.03 0.21 0.19 -0.04 2.02 2.41 2jpqA20 GLN 11 HG2 -0.04 0.05 -0.12 -0.04 2.40 2.24 2jpqA20 GLN 11 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 2jpqA20 GLN 11 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 2jpqA20 GLN 11 HE22 0.03 0.02 0.01 -0.04 7.69 7.70 2jpqA20 VAL 12 H 0.02 0.59 -0.04 -0.55 8.24 8.25 2jpqA20 VAL 12 HA -0.03 0.04 0.44 -0.75 4.13 3.82 2jpqA20 VAL 12 HB 0.02 0.10 0.19 -0.04 2.12 2.39 2jpqA20 VAL 12 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 2jpqA20 VAL 12 HG23 0.04 0.07 0.04 -0.04 0.95 1.06 2jpqA20 GLU 13 H 0.01 0.62 0.02 -0.55 8.60 8.71 2jpqA20 GLU 13 HA 0.00 0.05 0.29 -0.75 4.29 3.88 2jpqA20 GLU 13 HB2 0.01 0.07 0.09 -0.04 2.09 2.21 2jpqA20 GLU 13 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2jpqA20 GLU 13 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.19 2jpqA20 GLU 13 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 2jpqA20 LYS 14 H 0.00 0.67 -0.18 -0.55 8.42 8.36 2jpqA20 LYS 14 HA 0.00 0.04 0.54 -0.75 4.32 4.15 2jpqA20 LYS 14 HB2 0.00 0.31 0.18 -0.04 1.87 2.31 2jpqA20 LYS 14 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.72 2jpqA20 LYS 14 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2jpqA20 LYS 14 HG3 0.00 -0.02 0.04 -0.04 1.46 1.45 2jpqA20 LYS 14 HD2 0.00 -0.12 -0.12 -0.04 1.69 1.41 2jpqA20 LYS 14 HD3 0.00 -0.06 0.09 -0.04 1.68 1.68 2jpqA20 LYS 14 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2jpqA20 LYS 14 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2jpqA20 ILE 15 H -0.01 0.46 -0.16 -0.55 8.25 7.99 2jpqA20 ILE 15 HA -0.01 0.03 0.60 -0.75 4.18 4.05 2jpqA20 ILE 15 HB -0.02 0.16 0.22 -0.04 1.89 2.21 2jpqA20 ILE 15 HG12 -0.02 -0.07 0.07 -0.04 1.49 1.43 2jpqA20 ILE 15 HG13 -0.02 0.22 0.18 -0.04 1.21 1.54 2jpqA20 ILE 15 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2jpqA20 ILE 15 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.74 2jpqA20 LEU 16 H -0.01 0.62 -0.11 -0.55 8.37 8.33 2jpqA20 LEU 16 HA 0.00 0.01 0.45 -0.75 4.35 4.06 2jpqA20 LEU 16 HB2 0.00 0.21 0.20 -0.04 1.64 2.02 2jpqA20 LEU 16 HB3 0.00 -0.05 0.01 -0.04 1.64 1.57 2jpqA20 LEU 16 HG -0.00 0.27 0.06 -0.04 1.64 1.92 2jpqA20 LEU 16 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2jpqA20 LEU 16 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2jpqA20 ALA 17 H 0.00 0.49 -0.21 -0.55 8.40 8.13 2jpqA20 ALA 17 HA 0.00 0.01 0.37 -0.75 4.34 3.97 2jpqA20 ALA 17 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2jpqA20 GLU 18 H 0.00 0.50 -0.24 -0.55 8.60 8.32 2jpqA20 GLU 18 HA 0.01 0.03 0.53 -0.75 4.29 4.10 2jpqA20 GLU 18 HB2 0.00 0.13 0.22 -0.04 2.09 2.40 2jpqA20 GLU 18 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2jpqA20 GLU 18 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2jpqA20 GLU 18 HG3 0.00 0.23 0.11 -0.04 2.34 2.64 2jpqA20 VAL 19 H 0.00 0.65 -0.06 -0.55 8.24 8.29 2jpqA20 VAL 19 HA 0.01 0.01 0.47 -0.75 4.13 3.87 2jpqA20 VAL 19 HB 0.01 0.12 0.21 -0.04 2.12 2.42 2jpqA20 VAL 19 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2jpqA20 VAL 19 HG23 -0.00 0.07 0.05 -0.04 0.95 1.02 2jpqA20 ALA 20 H 0.01 0.81 -0.06 -0.55 8.40 8.62 2jpqA20 ALA 20 HA 0.01 -0.00 0.41 -0.75 4.34 4.01 2jpqA20 ALA 20 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2jpqA20 LEU 21 H 0.01 0.44 -0.41 -0.55 8.37 7.87 2jpqA20 LEU 21 HA 0.02 0.00 0.51 -0.75 4.35 4.12 2jpqA20 LEU 21 HB2 0.01 0.09 0.16 -0.04 1.64 1.86 2jpqA20 LEU 21 HB3 0.01 0.15 0.19 -0.04 1.64 1.96 2jpqA20 LEU 21 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 2jpqA20 LEU 21 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2jpqA20 LEU 21 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2jpqA20 VAL 22 H 0.03 0.55 -0.12 -0.55 8.24 8.15 2jpqA20 VAL 22 HA 0.09 0.01 0.48 -0.75 4.13 3.96 2jpqA20 VAL 22 HB 0.03 0.16 0.17 -0.04 2.12 2.45 2jpqA20 VAL 22 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.94 2jpqA20 VAL 22 HG23 0.03 0.08 0.07 -0.04 0.95 1.09 2jpqA20 LEU 23 H 0.04 0.45 -0.29 -0.55 8.37 8.03 2jpqA20 LEU 23 HA 0.05 0.01 0.44 -0.75 4.35 4.10 2jpqA20 LEU 23 HB2 0.02 0.23 0.19 -0.04 1.64 2.04 2jpqA20 LEU 23 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 2jpqA20 LEU 23 HG 0.02 0.39 0.07 -0.04 1.64 2.08 2jpqA20 LEU 23 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2jpqA20 LEU 23 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2jpqA20 GLU 24 H 0.03 0.63 -0.02 -0.55 8.60 8.70 2jpqA20 GLU 24 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2jpqA20 GLU 24 HB2 0.01 0.06 0.21 -0.04 2.09 2.34 2jpqA20 GLU 24 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2jpqA20 GLU 24 HG2 0.02 0.07 0.08 -0.04 2.34 2.46 2jpqA20 GLU 24 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2jpqA20 LYS 25 H 0.03 0.86 -0.08 -0.55 8.42 8.67 2jpqA20 LYS 25 HA -0.04 -0.01 0.45 -0.75 4.32 3.96 2jpqA20 LYS 25 HB2 0.01 0.13 0.15 -0.04 1.87 2.12 2jpqA20 LYS 25 HB3 0.04 0.12 0.13 -0.04 1.79 2.04 2jpqA20 LYS 25 HG2 -0.08 -0.04 0.07 -0.04 1.46 1.37 2jpqA20 LYS 25 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.33 2jpqA20 LYS 25 HD2 -0.60 0.01 -0.13 -0.04 1.69 0.94 2jpqA20 LYS 25 HD3 -0.34 0.02 -0.16 -0.04 1.68 1.16 2jpqA20 LYS 25 HE2 -0.11 -0.02 -0.01 -0.04 2.99 2.80 2jpqA20 LYS 25 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.67 2jpqA20 HIS 26 H 0.14 0.38 -0.41 -0.55 8.41 7.98 2jpqA20 HIS 26 HA 0.00 0.13 0.72 -0.75 4.63 4.73 2jpqA20 HIS 26 HB2 0.00 0.06 0.11 -0.04 3.26 3.39 2jpqA20 HIS 26 HB3 0.00 -0.08 0.14 -0.04 3.20 3.22 2jpqA20 HIS 26 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 2jpqA20 HIS 26 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 2jpqA20 ALA 27 H 0.04 0.26 -0.59 -0.55 8.40 7.58 2jpqA20 ALA 27 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2jpqA20 ALA 27 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2jpqA20 ALA 28 H 0.06 0.75 -0.10 -0.55 8.40 8.56 2jpqA20 ALA 28 HA 0.03 -0.02 0.32 -0.75 4.34 3.91 2jpqA20 ALA 28 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 2jpqA20 SER 29 H 0.01 0.06 0.21 -0.55 8.46 8.20 2jpqA20 SER 29 HA 0.01 0.24 0.55 -0.75 4.49 4.53 2jpqA20 SER 29 HB2 0.01 -0.15 0.14 -0.04 3.95 3.91 2jpqA20 SER 29 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 2jpqA20 PRO 30 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2jpqA20 PRO 30 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 2jpqA20 PRO 30 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2jpqA20 PRO 30 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 2jpqA20 PRO 30 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 2jpqA20 PRO 30 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 2jpqA20 PRO 30 HD3 0.01 0.24 0.24 -0.04 3.65 4.09 2jpqA20 GLU 31 H 0.01 0.15 -0.14 -0.55 8.60 8.07 2jpqA20 GLU 31 HA 0.01 0.10 0.41 -0.75 4.29 4.06 2jpqA20 GLU 31 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2jpqA20 GLU 31 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 2jpqA20 GLU 31 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2jpqA20 GLU 31 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 2jpqA20 LEU 32 H 0.00 0.09 -0.22 -0.55 8.37 7.70 2jpqA20 LEU 32 HA -0.00 0.04 0.39 -0.75 4.35 4.03 2jpqA20 LEU 32 HB2 0.00 -0.02 0.12 -0.04 1.64 1.69 2jpqA20 LEU 32 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 2jpqA20 LEU 32 HG -0.01 0.03 -0.17 -0.04 1.64 1.45 2jpqA20 LEU 32 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2jpqA20 LEU 32 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2jpqA20 THR 33 H 0.01 0.57 -0.30 -0.55 8.28 8.02 2jpqA20 THR 33 HA 0.01 0.02 0.35 -0.75 4.39 4.01 2jpqA20 THR 33 HB 0.01 0.20 0.16 -0.04 4.32 4.65 2jpqA20 THR 33 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.06 2jpqA20 LEU 34 H 0.01 0.52 -0.09 -0.55 8.37 8.27 2jpqA20 LEU 34 HA 0.03 0.04 0.42 -0.75 4.35 4.09 2jpqA20 LEU 34 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 2jpqA20 LEU 34 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 2jpqA20 LEU 34 HG 0.05 -0.04 0.07 -0.04 1.64 1.69 2jpqA20 LEU 34 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2jpqA20 LEU 34 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.74 2jpqA20 MET 35 H 0.01 0.65 -0.12 -0.55 8.47 8.46 2jpqA20 MET 35 HA 0.00 0.01 0.47 -0.75 4.52 4.24 2jpqA20 MET 35 HB2 -0.00 0.06 0.09 -0.04 2.15 2.25 2jpqA20 MET 35 HB3 -0.00 0.11 0.15 -0.04 2.03 2.24 2jpqA20 MET 35 HG2 -0.01 -0.05 -0.08 -0.04 2.63 2.45 2jpqA20 MET 35 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 2jpqA20 MET 35 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 2jpqA20 ILE 36 H -0.00 0.61 -0.23 -0.55 8.25 8.09 2jpqA20 ILE 36 HA -0.01 0.00 0.47 -0.75 4.18 3.88 2jpqA20 ILE 36 HB -0.00 0.22 0.19 -0.04 1.89 2.26 2jpqA20 ILE 36 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.39 2jpqA20 ILE 36 HG13 -0.01 0.18 0.09 -0.04 1.21 1.42 2jpqA20 ILE 36 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2jpqA20 ILE 36 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2jpqA20 ALA 37 H 0.02 0.44 -0.17 -0.55 8.40 8.13 2jpqA20 ALA 37 HA 0.03 0.01 0.44 -0.75 4.34 4.07 2jpqA20 ALA 37 HB3 0.08 0.06 0.12 -0.04 1.41 1.63 2jpqA20 GLY 38 H 0.01 0.51 -0.27 -0.55 8.43 8.13 2jpqA20 GLY 38 HA2 -0.09 0.01 0.48 -0.51 4.01 3.89 2jpqA20 GLY 38 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 2jpqA20 ASN 39 H -0.02 0.56 -0.10 -0.55 8.53 8.41 2jpqA20 ASN 39 HA -0.04 -0.01 0.49 -0.75 4.76 4.45 2jpqA20 ASN 39 HB2 -0.02 0.11 0.23 -0.04 2.88 3.16 2jpqA20 ASN 39 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.68 2jpqA20 ASN 39 HD21 -0.02 0.38 -0.04 -0.04 7.03 7.31 2jpqA20 ASN 39 HD22 -0.02 -0.07 -0.03 -0.04 7.74 7.58 2jpqA20 ILE 40 H -0.03 0.62 -0.20 -0.55 8.25 8.09 2jpqA20 ILE 40 HA -0.03 0.00 0.43 -0.75 4.18 3.83 2jpqA20 ILE 40 HB -0.00 0.18 0.21 -0.04 1.89 2.24 2jpqA20 ILE 40 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 2jpqA20 ILE 40 HG13 -0.01 0.38 0.08 -0.04 1.21 1.62 2jpqA20 ILE 40 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.76 2jpqA20 ILE 40 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 2jpqA20 ALA 41 H -0.10 0.60 -0.05 -0.55 8.40 8.30 2jpqA20 ALA 41 HA -0.13 -0.00 0.34 -0.75 4.34 3.79 2jpqA20 ALA 41 HB3 -0.43 0.03 0.13 -0.04 1.41 1.10 2jpqA20 THR 42 H -0.11 0.65 -0.13 -0.55 8.28 8.14 2jpqA20 THR 42 HA -0.08 0.00 0.39 -0.75 4.39 3.95 2jpqA20 THR 42 HB -0.05 -0.04 0.01 -0.04 4.32 4.20 2jpqA20 THR 42 HG23 -0.07 0.00 0.04 -0.04 1.22 1.15 2jpqA20 ASN 43 H -0.05 0.69 -0.08 -0.55 8.53 8.55 2jpqA20 ASN 43 HA -0.03 -0.02 0.37 -0.75 4.76 4.33 2jpqA20 ASN 43 HB2 -0.03 0.17 0.19 -0.04 2.88 3.17 2jpqA20 ASN 43 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.69 2jpqA20 ASN 43 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 2jpqA20 ASN 43 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 2jpqA20 VAL 44 H -0.04 0.63 -0.24 -0.55 8.24 8.04 2jpqA20 VAL 44 HA -0.02 -0.01 0.57 -0.75 4.13 3.92 2jpqA20 VAL 44 HB -0.04 0.18 0.15 -0.04 2.12 2.37 2jpqA20 VAL 44 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.77 2jpqA20 VAL 44 HG23 -0.01 0.06 0.02 -0.04 0.95 0.97 2jpqA20 LEU 45 H -0.05 0.57 -0.08 -0.55 8.37 8.27 2jpqA20 LEU 45 HA -0.02 -0.05 0.39 -0.75 4.35 3.91 2jpqA20 LEU 45 HB2 -0.04 0.13 0.22 -0.04 1.64 1.91 2jpqA20 LEU 45 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.50 2jpqA20 LEU 45 HG -0.08 0.46 0.08 -0.04 1.64 2.07 2jpqA20 LEU 45 HD13 -0.08 -0.04 -0.05 -0.04 0.93 0.73 2jpqA20 LEU 45 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 2jpqA20 ASN 46 H -0.03 0.70 -0.06 -0.55 8.53 8.59 2jpqA20 ASN 46 HA -0.02 -0.03 0.29 -0.75 4.76 4.24 2jpqA20 ASN 46 HB2 -0.02 0.07 0.18 -0.04 2.88 3.07 2jpqA20 ASN 46 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 2jpqA20 ASN 46 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 2jpqA20 ASN 46 HD22 -0.03 -0.07 -0.02 -0.04 7.74 7.58 2jpqA20 GLN 47 H -0.02 0.37 -0.15 -0.55 8.47 8.13 2jpqA20 GLN 47 HA -0.01 0.09 0.46 -0.75 4.36 4.15 2jpqA20 GLN 47 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 2jpqA20 GLN 47 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 2jpqA20 GLN 47 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 2jpqA20 GLN 47 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 2jpqA20 GLN 47 HE21 -0.01 0.15 0.07 -0.04 6.97 7.13 2jpqA20 GLN 47 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 2jpqA20 ARG 48 H -0.01 0.36 0.11 -0.55 8.46 8.37 2jpqA20 ARG 48 HA -0.00 0.07 0.39 -0.75 4.34 4.04 2jpqA20 ARG 48 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 2jpqA20 ARG 48 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 2jpqA20 ARG 48 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.60 2jpqA20 ARG 48 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 2jpqA20 ARG 48 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jpqA20 ARG 48 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2jpqA20 VAL 49 H -0.01 0.44 0.08 -0.55 8.24 8.20 2jpqA20 VAL 49 HA 0.00 0.06 0.61 -0.75 4.13 4.05 2jpqA20 VAL 49 HB -0.00 -0.00 -0.05 -0.04 2.12 2.03 2jpqA20 VAL 49 HG13 -0.01 0.11 -0.11 -0.04 0.97 0.93 2jpqA20 VAL 49 HG23 0.01 -0.05 0.00 -0.04 0.95 0.87 2jpqA20 ALA 50 H 0.00 0.06 0.18 -0.55 8.40 8.10 2jpqA20 ALA 50 HA -0.00 0.23 0.52 -0.75 4.34 4.33 2jpqA20 ALA 50 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 2jpqA20 ALA 51 H -0.00 0.22 0.20 -0.55 8.40 8.27 2jpqA20 ALA 51 HA -0.00 0.17 0.44 -0.75 4.34 4.19 2jpqA20 ALA 51 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2jpqA20 SER 52 H 0.00 0.11 -0.09 -0.55 8.46 7.93 2jpqA20 SER 52 HA 0.00 0.11 0.44 -0.75 4.49 4.28 2jpqA20 SER 52 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2jpqA20 SER 52 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2jpqA20 GLN 53 H 0.00 0.14 -0.54 -0.55 8.47 7.52 2jpqA20 GLN 53 HA 0.01 0.08 0.39 -0.75 4.36 4.09 2jpqA20 GLN 53 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 2jpqA20 GLN 53 HB3 0.01 0.14 0.03 -0.04 2.02 2.15 2jpqA20 GLN 53 HG2 0.02 0.06 0.06 -0.04 2.40 2.49 2jpqA20 GLN 53 HG3 0.02 -0.13 0.08 -0.04 2.39 2.32 2jpqA20 GLN 53 HE21 0.01 -0.16 0.11 -0.04 6.97 6.88 2jpqA20 GLN 53 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2jpqA20 ARG 54 H 0.00 0.30 -0.41 -0.55 8.46 7.80 2jpqA20 ARG 54 HA -0.01 0.05 0.22 -0.75 4.34 3.85 2jpqA20 ARG 54 HB2 -0.00 0.07 0.16 -0.04 1.90 2.09 2jpqA20 ARG 54 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2jpqA20 ARG 54 HG2 -0.00 0.19 0.13 -0.04 1.67 1.94 2jpqA20 ARG 54 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.66 2jpqA20 ARG 54 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.04 2jpqA20 ARG 54 HD3 -0.01 -0.10 -0.04 -0.04 3.22 3.03 2jpqA20 LYS 55 H 0.00 0.24 -0.14 -0.55 8.42 7.97 2jpqA20 LYS 55 HA 0.00 0.06 0.36 -0.75 4.32 3.99 2jpqA20 LYS 55 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2jpqA20 LYS 55 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 2jpqA20 LYS 55 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 2jpqA20 LYS 55 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.26 2jpqA20 LYS 55 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2jpqA20 LYS 55 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 2jpqA20 LYS 55 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jpqA20 LYS 55 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jpqA20 LEU 56 H 0.01 0.20 -0.19 -0.55 8.37 7.84 2jpqA20 LEU 56 HA 0.02 0.03 0.33 -0.75 4.35 3.97 2jpqA20 LEU 56 HB2 0.01 0.09 0.17 -0.04 1.64 1.87 2jpqA20 LEU 56 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2jpqA20 LEU 56 HG 0.01 0.00 0.07 -0.04 1.64 1.68 2jpqA20 LEU 56 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2jpqA20 LEU 56 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2jpqA20 ILE 57 H 0.02 0.88 0.02 -0.55 8.25 8.62 2jpqA20 ILE 57 HA 0.04 0.02 0.37 -0.75 4.18 3.86 2jpqA20 ILE 57 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 2jpqA20 ILE 57 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 2jpqA20 ILE 57 HG13 0.05 -0.02 0.05 -0.04 1.21 1.26 2jpqA20 ILE 57 HG23 0.01 0.06 -0.14 -0.04 0.93 0.81 2jpqA20 ILE 57 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 2jpqA20 ALA 58 H 0.02 0.48 -0.27 -0.55 8.40 8.08 2jpqA20 ALA 58 HA 0.02 0.04 0.51 -0.75 4.34 4.16 2jpqA20 ALA 58 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 2jpqA20 GLU 59 H 0.04 0.50 -0.10 -0.55 8.60 8.49 2jpqA20 GLU 59 HA 0.06 0.02 0.54 -0.75 4.29 4.16 2jpqA20 GLU 59 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 2jpqA20 GLU 59 HB3 0.03 -0.05 0.06 -0.04 1.99 1.98 2jpqA20 GLU 59 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 2jpqA20 GLU 59 HG3 0.02 0.31 0.11 -0.04 2.34 2.74 2jpqA20 LYS 60 H 0.06 0.67 -0.06 -0.55 8.42 8.53 2jpqA20 LYS 60 HA 0.03 0.00 0.52 -0.75 4.32 4.12 2jpqA20 LYS 60 HB2 0.08 0.19 0.19 -0.04 1.87 2.29 2jpqA20 LYS 60 HB3 0.05 -0.05 0.00 -0.04 1.79 1.76 2jpqA20 LYS 60 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 2jpqA20 LYS 60 HG3 0.03 0.18 0.06 -0.04 1.46 1.69 2jpqA20 LYS 60 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 2jpqA20 LYS 60 HD3 0.04 -0.07 -0.16 -0.04 1.68 1.44 2jpqA20 LYS 60 HE2 0.06 0.03 0.00 -0.04 2.99 3.04 2jpqA20 LYS 60 HE3 0.03 -0.06 0.00 -0.04 2.99 2.92 2jpqA20 PHE 61 H 0.19 0.46 -0.30 -0.55 8.34 8.14 2jpqA20 PHE 61 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2jpqA20 PHE 61 HB2 0.01 0.05 0.15 -0.04 3.15 3.32 2jpqA20 PHE 61 HB3 0.00 0.23 0.23 -0.04 3.06 3.48 2jpqA20 PHE 61 HD2 0.00 0.02 -0.11 -0.04 7.28 7.16 2jpqA20 PHE 61 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 2jpqA20 PHE 61 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 2jpqA20 ALA 62 H 0.22 0.55 -0.04 -0.55 8.40 8.58 2jpqA20 ALA 62 HA 0.10 0.01 0.34 -0.75 4.34 4.04 2jpqA20 ALA 62 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 2jpqA20 GLN 63 H 0.03 0.76 -0.16 -0.55 8.47 8.55 2jpqA20 GLN 63 HA -0.01 0.00 0.41 -0.75 4.36 4.01 2jpqA20 GLN 63 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2jpqA20 GLN 63 HB3 -0.00 0.06 0.17 -0.04 2.02 2.21 2jpqA20 GLN 63 HG2 -0.01 -0.02 -0.19 -0.04 2.40 2.14 2jpqA20 GLN 63 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 2jpqA20 GLN 63 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2jpqA20 GLN 63 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2jpqA20 ALA 64 H -0.05 0.56 -0.08 -0.55 8.40 8.28 2jpqA20 ALA 64 HA -0.05 -0.00 0.35 -0.75 4.34 3.88 2jpqA20 ALA 64 HB3 -0.10 0.03 0.10 -0.04 1.41 1.39 2jpqA20 LEU 65 H -0.17 0.46 -0.40 -0.55 8.37 7.70 2jpqA20 LEU 65 HA -0.16 0.03 0.41 -0.75 4.35 3.87 2jpqA20 LEU 65 HB2 -0.43 0.10 0.08 -0.04 1.64 1.34 2jpqA20 LEU 65 HB3 -0.11 0.10 0.12 -0.04 1.64 1.71 2jpqA20 LEU 65 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 2jpqA20 LEU 65 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.73 2jpqA20 LEU 65 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2jpqA20 MET 66 H -0.05 0.62 -0.03 -0.55 8.47 8.46 2jpqA20 MET 66 HA -0.03 0.03 0.53 -0.75 4.52 4.30 2jpqA20 MET 66 HB2 -0.02 0.07 0.15 -0.04 2.15 2.31 2jpqA20 MET 66 HB3 -0.02 -0.05 0.08 -0.04 2.03 2.00 2jpqA20 MET 66 HG2 -0.01 0.42 0.13 -0.04 2.63 3.12 2jpqA20 MET 66 HG3 -0.00 -0.08 0.00 -0.04 2.56 2.44 2jpqA20 MET 66 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 2jpqA20 SER 67 H -0.04 0.68 -0.10 -0.55 8.46 8.45 2jpqA20 SER 67 HA -0.03 0.05 0.52 -0.75 4.49 4.27 2jpqA20 SER 67 HB2 -0.04 0.06 0.09 -0.04 3.95 4.03 2jpqA20 SER 67 HB3 -0.03 -0.07 0.05 -0.04 3.93 3.85 2jpqA20 SER 68 H -0.05 0.27 -0.57 -0.55 8.46 7.56 2jpqA20 SER 68 HA -0.03 0.12 0.76 -0.75 4.49 4.58 2jpqA20 SER 68 HB2 -0.06 0.06 0.10 -0.04 3.95 4.00 2jpqA20 SER 68 HB3 -0.04 -0.12 0.16 -0.04 3.93 3.89 2jpqA20 LEU 69 H -0.04 0.23 -0.59 -0.55 8.37 7.42 2jpqA20 LEU 69 HA -0.03 0.03 0.59 -0.75 4.35 4.19 2jpqA20 LEU 69 HB2 -0.03 0.09 0.16 -0.04 1.64 1.83 2jpqA20 LEU 69 HB3 -0.03 0.16 0.27 -0.04 1.64 2.00 2jpqA20 LEU 69 HG -0.02 -0.05 -0.21 -0.04 1.64 1.32 2jpqA20 LEU 69 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2jpqA20 LEU 69 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2jpqA20 GLU 70 H -0.02 0.34 0.15 -0.55 8.60 8.52 2jpqA20 GLU 70 HA -0.02 0.05 0.43 -0.75 4.29 3.99 2jpqA20 GLU 70 HB2 -0.01 -0.02 0.20 -0.04 2.09 2.22 2jpqA20 GLU 70 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2jpqA20 GLU 70 HG2 -0.02 0.18 0.01 -0.04 2.34 2.48 2jpqA20 GLU 70 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2jpqA20 THR 71 H -0.03 0.30 0.31 -0.55 8.28 8.31 2jpqA20 THR 71 HA -0.01 0.23 0.89 -0.75 4.39 4.74 2jpqA20 THR 71 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2jpqA20 THR 71 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 2jpqA20 PRO 72 HA -0.01 0.07 0.36 -0.51 4.44 4.36 2jpqA20 PRO 72 HB2 -0.00 0.03 0.17 -0.04 2.28 2.43 2jpqA20 PRO 72 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2jpqA20 PRO 72 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 2jpqA20 PRO 72 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2jpqA20 PRO 72 HD2 -0.01 0.10 0.10 -0.04 3.68 3.84 2jpqA20 PRO 72 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2jpqA20 LYS 73 H -0.03 0.57 -0.79 -0.55 8.42 7.61 2jpqA20 LYS 73 HA -0.01 0.16 0.59 -0.75 4.32 4.31 2jpqA20 LYS 73 HB2 -0.02 -0.01 -0.13 -0.04 1.87 1.67 2jpqA20 LYS 73 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 2jpqA20 LYS 73 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2jpqA20 LYS 73 HG3 -0.01 -0.00 -0.43 -0.04 1.46 0.98 2jpqA20 LYS 73 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2jpqA20 LYS 73 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2jpqA20 LYS 73 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jpqA20 LYS 73 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2jpqA20 THR 74 H -0.05 0.18 0.10 -0.55 8.28 7.96 2jpqA20 THR 74 HA -0.16 0.10 0.52 -0.75 4.39 4.10 2jpqA20 THR 74 HB -0.31 0.01 0.02 -0.04 4.32 3.99 2jpqA20 THR 74 HG23 -0.08 0.08 0.13 -0.04 1.22 1.31 2jpqA20 HIS 75 H -0.02 0.12 -0.14 -0.55 8.41 7.83 2jpqA20 HIS 75 HA -0.00 0.17 0.63 -0.75 4.63 4.68 2jpqA20 HIS 75 HB2 0.00 -0.04 0.05 -0.04 3.26 3.23 2jpqA20 HIS 75 HB3 0.01 0.01 -0.07 -0.04 3.20 3.10 2jpqA20 HIS 75 HD2 -0.00 0.01 0.09 -0.04 6.97 7.02 2jpqA20 HIS 75 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 2jpqA20 LEU 76 H 0.08 0.23 -0.01 -0.55 8.37 8.12 2jpqA20 LEU 76 HA 0.04 0.16 0.83 -0.75 4.35 4.63 2jpqA20 LEU 76 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 2jpqA20 LEU 76 HB3 0.02 0.02 -0.08 -0.04 1.64 1.57 2jpqA20 LEU 76 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 2jpqA20 LEU 76 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2jpqA20 LEU 76 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 2jpqA20 GLU 77 H 0.02 0.20 0.08 -0.55 8.60 8.35 2jpqA20 GLU 77 HA 0.05 0.14 0.68 -0.75 4.29 4.41 2jpqA20 GLU 77 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.11 2jpqA20 GLU 77 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 2jpqA20 GLU 77 HG2 0.03 0.03 0.12 -0.04 2.34 2.49 2jpqA20 GLU 77 HG3 -0.05 -0.01 0.21 -0.04 2.34 2.45 2jpqA20 HIS 78 H 0.11 0.32 0.08 -0.55 8.41 8.38 2jpqA20 HIS 78 HA -0.13 0.11 0.90 -0.75 4.63 4.76 2jpqA20 HIS 78 HB2 -0.01 -0.00 0.02 -0.04 3.26 3.23 2jpqA20 HIS 78 HB3 0.05 0.02 0.13 -0.04 3.20 3.36 2jpqA20 HIS 78 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.86 2jpqA20 HIS 78 HE1 -0.37 -0.01 -0.06 -0.04 7.75 7.27 2jpqA20 HIS 79 H -0.42 0.15 0.05 -0.55 8.41 7.65 2jpqA20 HIS 79 HA -0.09 -0.07 0.15 -0.75 4.63 3.87 2jpqA20 HIS 79 HB2 -0.01 0.00 0.12 -0.04 3.26 3.34 2jpqA20 HIS 79 HB3 0.08 -0.01 -0.01 -0.04 3.20 3.22 2jpqA20 HIS 79 HD2 -0.05 -0.04 -0.10 -0.04 6.97 6.73 2jpqA20 HIS 79 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 2jpqA20 HIS 80 H -0.09 0.03 0.16 -0.55 8.41 7.97 2jpqA20 HIS 80 HA 0.00 -0.01 0.35 -0.75 4.63 4.21 2jpqA20 HIS 80 HB2 -0.15 0.26 -0.22 -0.04 3.26 3.11 2jpqA20 HIS 80 HB3 -0.36 -0.11 0.16 -0.04 3.20 2.85 2jpqA20 HIS 80 HD2 -0.03 0.01 -0.19 -0.04 6.97 6.71 2jpqA20 HIS 80 HE1 -0.04 0.01 0.00 -0.04 7.75 7.67 2jpqA20 HIS 81 H -0.43 0.14 0.17 -0.55 8.41 7.73 2jpqA20 HIS 81 HA 0.11 0.14 0.78 -0.75 4.63 4.90 2jpqA20 HIS 81 HB2 0.05 -0.07 0.01 -0.04 3.26 3.22 2jpqA20 HIS 81 HB3 0.05 0.03 0.02 -0.04 3.20 3.26 2jpqA20 HIS 81 HD2 -0.02 0.04 -0.05 -0.04 6.97 6.89 2jpqA20 HIS 81 HE1 0.03 0.01 0.04 -0.04 7.75 7.79 2jpqA20 HIS 82 H 0.32 0.12 0.20 -0.55 8.41 8.51 2jpqA20 HIS 82 HA 0.08 0.23 0.84 -0.75 4.63 5.03 2jpqA20 HIS 82 HB2 0.23 -0.00 0.00 -0.04 3.26 3.45 2jpqA20 HIS 82 HB3 0.05 0.01 0.11 -0.04 3.20 3.32 2jpqA20 HIS 82 HD2 0.03 -0.02 0.00 -0.04 6.97 6.94 2jpqA20 HIS 82 HE1 -0.05 0.19 -0.11 -0.04 7.75 7.74 2jpqA20 HIS 83 H 0.30 -0.09 0.04 -0.55 8.41 8.12 2jpqA20 HIS 83 HA 0.08 0.28 0.70 -0.75 4.63 4.95 2jpqA20 HIS 83 HB2 0.08 -0.02 0.07 -0.04 3.26 3.36 2jpqA20 HIS 83 HB3 0.05 0.03 0.07 -0.04 3.20 3.31 2jpqA20 HIS 83 HD2 0.11 -0.08 -0.21 -0.04 6.97 6.75 2jpqA20 HIS 83 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71