============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 -7.889 -3.232 11.560 -99.200 -91.000 HIS 32 0.900 -27.135 -26.362 24.627 -99.200 -91.000 PHE 33 1.000 -23.788 -24.057 23.028 -99.200 -91.000 TYR 71 0.840 -13.838 -21.766 24.186 -99.200 -91.000 TYR 72 0.840 -8.962 -18.625 31.947 -99.200 -91.000 HIS 73 0.900 -16.080 -23.176 35.098 -99.200 -91.000 HIS 80 0.900 -1.773 -21.408 51.748 -99.200 -91.000 PHE 84 1.000 -4.963 -15.481 43.241 -99.200 -91.000 TYR 91 0.840 -13.453 -26.905 30.493 -99.200 -91.000 HIS 99 0.900 -1.667 -34.524 10.863 -99.200 -91.000 HIS 100 0.900 -4.406 -38.071 13.683 -99.200 -91.000 HIS 101 0.900 -13.179 -33.295 13.107 -99.200 -91.000 HIS 102 0.900 -10.896 -39.523 18.275 -99.200 -91.000 HIS 103 0.900 -17.385 -35.855 14.311 -99.200 -91.000 HIS 104 0.900 -17.909 -39.045 23.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnaA9 MET 1 HA -0.00 -0.01 0.16 -0.75 4.52 3.92 2jnaA9 MET 1 HB2 -0.00 -0.00 -0.00 -0.04 2.15 2.10 2jnaA9 MET 1 HB3 -0.00 0.01 0.12 -0.04 2.03 2.12 2jnaA9 MET 1 HG2 -0.00 0.00 0.05 -0.04 2.63 2.65 2jnaA9 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2jnaA9 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2jnaA9 LYS 2 H -0.00 0.25 0.08 -0.55 8.42 8.20 2jnaA9 LYS 2 HA -0.00 0.18 0.57 -0.75 4.32 4.32 2jnaA9 LYS 2 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2jnaA9 LYS 2 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2jnaA9 LYS 2 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 2jnaA9 LYS 2 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.26 2jnaA9 LYS 2 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2jnaA9 LYS 2 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.63 2jnaA9 LYS 2 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2jnaA9 LYS 2 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2jnaA9 LYS 3 H -0.00 0.09 -0.30 -0.55 8.42 7.65 2jnaA9 LYS 3 HA -0.00 0.05 0.57 -0.75 4.32 4.18 2jnaA9 LYS 3 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2jnaA9 LYS 3 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 2jnaA9 LYS 3 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 2jnaA9 LYS 3 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2jnaA9 LYS 3 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2jnaA9 LYS 3 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2jnaA9 LYS 3 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2jnaA9 LYS 3 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2jnaA9 ARG 4 H -0.00 0.22 0.15 -0.55 8.46 8.28 2jnaA9 ARG 4 HA -0.00 0.17 0.92 -0.75 4.34 4.68 2jnaA9 ARG 4 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.03 2jnaA9 ARG 4 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.74 2jnaA9 ARG 4 HG2 -0.00 0.07 -0.19 -0.04 1.67 1.51 2jnaA9 ARG 4 HG3 -0.00 0.13 -0.27 -0.04 1.67 1.49 2jnaA9 ARG 4 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.15 2jnaA9 ARG 4 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2jnaA9 ILE 5 H -0.00 0.30 -0.07 -0.55 8.25 7.93 2jnaA9 ILE 5 HA 0.00 0.01 0.42 -0.75 4.18 3.86 2jnaA9 ILE 5 HB 0.00 0.21 0.09 -0.04 1.89 2.15 2jnaA9 ILE 5 HG12 0.00 -0.11 -0.24 -0.04 1.49 1.11 2jnaA9 ILE 5 HG13 0.00 -0.02 0.07 -0.04 1.21 1.21 2jnaA9 ILE 5 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.72 2jnaA9 ILE 5 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2jnaA9 ILE 6 H 0.00 0.17 0.04 -0.55 8.25 7.91 2jnaA9 ILE 6 HA 0.00 0.26 0.82 -0.75 4.18 4.51 2jnaA9 ILE 6 HB 0.00 0.02 0.20 -0.04 1.89 2.07 2jnaA9 ILE 6 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 2jnaA9 ILE 6 HG13 0.00 0.01 -0.04 -0.04 1.21 1.14 2jnaA9 ILE 6 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 2jnaA9 ILE 6 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.85 2jnaA9 ALA 7 H 0.00 0.14 -0.20 -0.55 8.40 7.79 2jnaA9 ALA 7 HA 0.00 0.12 0.66 -0.75 4.34 4.37 2jnaA9 ALA 7 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2jnaA9 ALA 8 H 0.00 0.36 0.02 -0.55 8.40 8.23 2jnaA9 ALA 8 HA 0.00 0.15 0.74 -0.75 4.34 4.48 2jnaA9 ALA 8 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2jnaA9 ALA 9 H 0.00 0.29 0.06 -0.55 8.40 8.20 2jnaA9 ALA 9 HA 0.00 0.16 0.70 -0.75 4.34 4.44 2jnaA9 ALA 9 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 2jnaA9 LEU 10 H 0.00 0.26 0.10 -0.55 8.37 8.18 2jnaA9 LEU 10 HA 0.00 0.06 0.45 -0.75 4.35 4.10 2jnaA9 LEU 10 HB2 0.00 0.14 -0.12 -0.04 1.64 1.62 2jnaA9 LEU 10 HB3 0.00 -0.00 -0.03 -0.04 1.64 1.57 2jnaA9 LEU 10 HG 0.00 -0.04 -0.37 -0.04 1.64 1.18 2jnaA9 LEU 10 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2jnaA9 LEU 10 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 2jnaA9 LEU 11 H 0.00 0.19 0.04 -0.55 8.37 8.05 2jnaA9 LEU 11 HA 0.00 0.21 0.95 -0.75 4.35 4.76 2jnaA9 LEU 11 HB2 0.00 0.00 0.01 -0.04 1.64 1.62 2jnaA9 LEU 11 HB3 0.00 -0.00 0.18 -0.04 1.64 1.78 2jnaA9 LEU 11 HG 0.01 -0.04 -0.19 -0.04 1.64 1.37 2jnaA9 LEU 11 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2jnaA9 LEU 11 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2jnaA9 ALA 12 H 0.01 0.37 -0.01 -0.55 8.40 8.22 2jnaA9 ALA 12 HA 0.01 0.10 0.83 -0.75 4.34 4.52 2jnaA9 ALA 12 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 2jnaA9 THR 13 H 0.01 0.11 0.06 -0.55 8.28 7.92 2jnaA9 THR 13 HA 0.02 -0.02 0.28 -0.75 4.39 3.92 2jnaA9 THR 13 HB 0.01 0.23 0.20 -0.04 4.32 4.73 2jnaA9 THR 13 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 2jnaA9 VAL 14 H 0.02 -0.01 0.02 -0.55 8.24 7.72 2jnaA9 VAL 14 HA 0.01 0.28 0.85 -0.75 4.13 4.52 2jnaA9 VAL 14 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2jnaA9 VAL 14 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2jnaA9 VAL 14 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2jnaA9 ALA 15 H 0.02 0.02 0.07 -0.55 8.40 7.96 2jnaA9 ALA 15 HA 0.01 0.23 0.86 -0.75 4.34 4.69 2jnaA9 ALA 15 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2jnaA9 SER 16 H 0.03 0.29 -0.16 -0.55 8.46 8.07 2jnaA9 SER 16 HA 0.07 0.10 0.37 -0.75 4.49 4.28 2jnaA9 SER 16 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 2jnaA9 SER 16 HB3 0.05 0.04 0.08 -0.04 3.93 4.06 2jnaA9 PHE 17 H 0.12 0.53 -0.37 -0.55 8.34 8.07 2jnaA9 PHE 17 HA 0.00 0.02 0.33 -0.75 4.62 4.22 2jnaA9 PHE 17 HB2 -0.00 -0.03 -0.10 -0.04 3.15 2.98 2jnaA9 PHE 17 HB3 -0.00 0.14 0.11 -0.04 3.06 3.27 2jnaA9 PHE 17 HD2 -0.00 0.01 0.01 -0.04 7.28 7.26 2jnaA9 PHE 17 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2jnaA9 PHE 17 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2jnaA9 SER 18 H 0.23 0.64 0.35 -0.55 8.46 9.14 2jnaA9 SER 18 HA -0.09 0.08 0.71 -0.75 4.49 4.44 2jnaA9 SER 18 HB2 -0.30 0.02 -0.20 -0.04 3.95 3.43 2jnaA9 SER 18 HB3 0.15 -0.00 0.09 -0.04 3.93 4.13 2jnaA9 THR 19 H -0.01 0.22 0.03 -0.55 8.28 7.98 2jnaA9 THR 19 HA 0.02 0.16 0.82 -0.75 4.39 4.64 2jnaA9 THR 19 HB 0.03 0.07 -0.10 -0.04 4.32 4.28 2jnaA9 THR 19 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2jnaA9 LEU 20 H 0.01 0.19 0.13 -0.55 8.37 8.15 2jnaA9 LEU 20 HA -0.00 0.15 0.85 -0.75 4.35 4.59 2jnaA9 LEU 20 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 2jnaA9 LEU 20 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.61 2jnaA9 LEU 20 HG 0.01 -0.02 -0.13 -0.04 1.64 1.45 2jnaA9 LEU 20 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2jnaA9 LEU 20 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2jnaA9 ALA 21 H 0.00 0.18 -0.00 -0.55 8.40 8.03 2jnaA9 ALA 21 HA 0.00 0.12 0.50 -0.75 4.34 4.21 2jnaA9 ALA 21 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2jnaA9 ALA 22 H -0.00 0.20 -0.10 -0.55 8.40 7.95 2jnaA9 ALA 22 HA -0.00 0.12 0.71 -0.75 4.34 4.41 2jnaA9 ALA 22 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2jnaA9 GLU 23 H -0.01 0.22 0.04 -0.55 8.60 8.31 2jnaA9 GLU 23 HA 0.05 0.07 0.63 -0.75 4.29 4.28 2jnaA9 GLU 23 HB2 0.21 0.04 -0.03 -0.04 2.09 2.27 2jnaA9 GLU 23 HB3 0.07 0.10 0.02 -0.04 1.99 2.14 2jnaA9 GLU 23 HG2 -0.02 -0.12 0.03 -0.04 2.34 2.19 2jnaA9 GLU 23 HG3 -0.06 0.33 0.07 -0.04 2.34 2.64 2jnaA9 GLN 24 H 0.02 0.26 0.15 -0.55 8.47 8.35 2jnaA9 GLN 24 HA -0.01 0.13 0.76 -0.75 4.36 4.49 2jnaA9 GLN 24 HB2 -0.05 0.07 -0.09 -0.04 2.15 2.04 2jnaA9 GLN 24 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.91 2jnaA9 GLN 24 HG2 0.04 0.11 0.13 -0.04 2.40 2.63 2jnaA9 GLN 24 HG3 0.03 -0.00 0.06 -0.04 2.39 2.43 2jnaA9 GLN 24 HE21 0.13 0.38 -0.40 -0.04 6.97 7.04 2jnaA9 GLN 24 HE22 0.05 -0.12 -0.26 -0.04 7.69 7.32 2jnaA9 VAL 25 H 0.01 0.33 0.13 -0.55 8.24 8.16 2jnaA9 VAL 25 HA -0.15 0.13 0.71 -0.75 4.13 4.07 2jnaA9 VAL 25 HB -0.30 -0.16 -0.11 -0.04 2.12 1.52 2jnaA9 VAL 25 HG13 -0.50 0.02 -0.26 -0.04 0.97 0.19 2jnaA9 VAL 25 HG23 -0.13 0.02 -0.26 -0.04 0.95 0.54 2jnaA9 SER 26 H -0.21 -0.04 0.04 -0.55 8.46 7.70 2jnaA9 SER 26 HA -1.05 0.33 0.96 -0.75 4.49 3.98 2jnaA9 SER 26 HB2 -0.12 -0.36 0.25 -0.04 3.95 3.68 2jnaA9 SER 26 HB3 -0.04 0.13 0.08 -0.04 3.93 4.06 2jnaA9 LYS 27 H -0.19 -0.12 0.18 -0.55 8.42 7.74 2jnaA9 LYS 27 HA -0.23 0.19 0.60 -0.75 4.32 4.12 2jnaA9 LYS 27 HB2 -0.06 0.24 -0.18 -0.04 1.87 1.83 2jnaA9 LYS 27 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.63 2jnaA9 LYS 27 HG2 -0.03 -0.03 -0.22 -0.04 1.46 1.13 2jnaA9 LYS 27 HG3 -0.03 0.04 0.04 -0.04 1.46 1.47 2jnaA9 LYS 27 HD2 0.05 0.06 -0.02 -0.04 1.69 1.73 2jnaA9 LYS 27 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2jnaA9 LYS 27 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2jnaA9 LYS 27 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2jnaA9 GLN 28 H -0.07 0.18 0.20 -0.55 8.47 8.23 2jnaA9 GLN 28 HA -0.05 0.18 0.45 -0.75 4.36 4.19 2jnaA9 GLN 28 HB2 -0.05 0.11 0.02 -0.04 2.15 2.19 2jnaA9 GLN 28 HB3 -0.04 0.10 0.13 -0.04 2.02 2.18 2jnaA9 GLN 28 HG2 -0.04 -0.06 0.18 -0.04 2.40 2.45 2jnaA9 GLN 28 HG3 -0.03 -0.14 0.11 -0.04 2.39 2.28 2jnaA9 GLN 28 HE21 -0.01 -0.09 0.03 -0.04 6.97 6.85 2jnaA9 GLN 28 HE22 -0.00 0.09 0.01 -0.04 7.69 7.74 2jnaA9 GLU 29 H -0.05 -0.13 -0.15 -0.55 8.60 7.72 2jnaA9 GLU 29 HA 0.19 0.21 0.46 -0.75 4.29 4.39 2jnaA9 GLU 29 HB2 -0.06 -0.09 0.01 -0.04 2.09 1.90 2jnaA9 GLU 29 HB3 0.16 0.14 0.02 -0.04 1.99 2.28 2jnaA9 GLU 29 HG2 -0.01 0.16 0.05 -0.04 2.34 2.51 2jnaA9 GLU 29 HG3 0.08 0.10 0.01 -0.04 2.34 2.49 2jnaA9 ILE 30 H -0.12 -0.06 -0.37 -0.55 8.25 7.15 2jnaA9 ILE 30 HA -0.09 0.07 0.23 -0.75 4.18 3.64 2jnaA9 ILE 30 HB -0.18 0.16 0.11 -0.04 1.89 1.93 2jnaA9 ILE 30 HG12 -0.47 0.03 -0.18 -0.04 1.49 0.83 2jnaA9 ILE 30 HG13 -0.35 -0.27 -0.24 -0.04 1.21 0.31 2jnaA9 ILE 30 HG23 -0.15 0.01 -0.12 -0.04 0.93 0.63 2jnaA9 ILE 30 HD13 -0.95 0.05 -0.19 -0.04 0.88 -0.24 2jnaA9 SER 31 H -0.05 0.53 -0.10 -0.55 8.46 8.29 2jnaA9 SER 31 HA -0.01 0.06 0.37 -0.75 4.49 4.16 2jnaA9 SER 31 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 2jnaA9 SER 31 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2jnaA9 HIS 32 H 0.01 0.09 -0.70 -0.55 8.41 7.27 2jnaA9 HIS 32 HA -0.18 0.13 0.64 -0.75 4.63 4.47 2jnaA9 HIS 32 HB2 -0.23 0.03 0.09 -0.04 3.26 3.12 2jnaA9 HIS 32 HB3 -0.44 -0.00 0.18 -0.04 3.20 2.89 2jnaA9 HIS 32 HD2 -0.22 0.01 0.07 -0.04 6.97 6.79 2jnaA9 HIS 32 HE1 -0.29 -0.01 -0.02 -0.04 7.75 7.38 2jnaA9 PHE 33 H -0.00 0.60 0.08 -0.55 8.34 8.46 2jnaA9 PHE 33 HA -0.20 0.15 0.67 -0.75 4.62 4.49 2jnaA9 PHE 33 HB2 -0.11 0.01 -0.02 -0.04 3.15 2.99 2jnaA9 PHE 33 HB3 -0.10 -0.01 0.08 -0.04 3.06 2.98 2jnaA9 PHE 33 HD2 -0.11 0.02 0.04 -0.04 7.28 7.19 2jnaA9 PHE 33 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 2jnaA9 PHE 33 HZ 0.07 -0.00 -0.02 -0.04 7.32 7.32 2jnaA9 LYS 34 H 0.01 0.20 -0.30 -0.55 8.42 7.78 2jnaA9 LYS 34 HA 0.02 0.05 0.36 -0.75 4.32 4.00 2jnaA9 LYS 34 HB2 0.05 0.19 0.06 -0.04 1.87 2.13 2jnaA9 LYS 34 HB3 0.06 -0.10 0.05 -0.04 1.79 1.76 2jnaA9 LYS 34 HG2 0.06 -0.14 -0.05 -0.04 1.46 1.29 2jnaA9 LYS 34 HG3 0.04 0.05 -0.06 -0.04 1.46 1.45 2jnaA9 LYS 34 HD2 -0.03 -0.03 -0.63 -0.04 1.69 0.95 2jnaA9 LYS 34 HD3 0.00 -0.01 -0.21 -0.04 1.68 1.43 2jnaA9 LYS 34 HE2 0.01 -0.14 -0.03 -0.04 2.99 2.79 2jnaA9 LYS 34 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.99 2jnaA9 LEU 35 H -0.00 0.26 0.14 -0.55 8.37 8.22 2jnaA9 LEU 35 HA 0.05 0.22 0.90 -0.75 4.35 4.77 2jnaA9 LEU 35 HB2 -0.10 -0.12 -0.06 -0.04 1.64 1.32 2jnaA9 LEU 35 HB3 0.05 0.06 -0.11 -0.04 1.64 1.60 2jnaA9 LEU 35 HG -0.03 -0.03 -0.48 -0.04 1.64 1.06 2jnaA9 LEU 35 HD13 -0.30 -0.04 -0.25 -0.04 0.93 0.31 2jnaA9 LEU 35 HD23 0.00 0.05 -0.18 -0.04 0.89 0.73 2jnaA9 VAL 36 H 0.11 0.82 0.24 -0.55 8.24 8.85 2jnaA9 VAL 36 HA 0.06 0.10 0.75 -0.75 4.13 4.29 2jnaA9 VAL 36 HB 0.05 0.02 0.05 -0.04 2.12 2.20 2jnaA9 VAL 36 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 2jnaA9 VAL 36 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 2jnaA9 LYS 37 H 0.13 0.16 0.16 -0.55 8.42 8.31 2jnaA9 LYS 37 HA 0.02 0.15 0.77 -0.75 4.32 4.51 2jnaA9 LYS 37 HB2 0.25 -0.02 0.11 -0.04 1.87 2.17 2jnaA9 LYS 37 HB3 0.07 -0.02 0.20 -0.04 1.79 2.01 2jnaA9 LYS 37 HG2 -0.05 -0.01 -0.21 -0.04 1.46 1.15 2jnaA9 LYS 37 HG3 -0.20 0.09 0.07 -0.04 1.46 1.38 2jnaA9 LYS 37 HD2 0.05 -0.02 0.00 -0.04 1.69 1.69 2jnaA9 LYS 37 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2jnaA9 LYS 37 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2jnaA9 LYS 37 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84 2jnaA9 VAL 38 H -0.07 0.54 0.39 -0.55 8.24 8.56 2jnaA9 VAL 38 HA -0.02 0.13 0.69 -0.75 4.13 4.18 2jnaA9 VAL 38 HB -0.01 0.06 0.07 -0.04 2.12 2.20 2jnaA9 VAL 38 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2jnaA9 VAL 38 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.62 2jnaA9 GLY 39 H -0.12 0.23 0.10 -0.55 8.43 8.09 2jnaA9 GLY 39 HA2 -0.05 0.04 0.21 -0.51 4.01 3.70 2jnaA9 GLY 39 HA3 -0.05 0.20 0.76 -0.51 4.01 4.41 2jnaA9 THR 40 H -0.05 0.31 0.19 -0.55 8.28 8.18 2jnaA9 THR 40 HA -0.08 0.06 0.98 -0.75 4.39 4.60 2jnaA9 THR 40 HB -0.04 -0.01 0.02 -0.04 4.32 4.24 2jnaA9 THR 40 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.87 2jnaA9 ILE 41 H -0.07 0.75 0.37 -0.55 8.25 8.75 2jnaA9 ILE 41 HA -0.05 0.19 0.98 -0.75 4.18 4.54 2jnaA9 ILE 41 HB -0.08 0.01 -0.02 -0.04 1.89 1.76 2jnaA9 ILE 41 HG12 -0.10 0.10 0.04 -0.04 1.49 1.49 2jnaA9 ILE 41 HG13 -0.14 -0.11 -0.01 -0.04 1.21 0.90 2jnaA9 ILE 41 HG23 -0.05 -0.00 -0.20 -0.04 0.93 0.64 2jnaA9 ILE 41 HD13 -0.25 -0.01 -0.10 -0.04 0.88 0.47 2jnaA9 ASN 42 H -0.05 0.22 0.15 -0.55 8.53 8.30 2jnaA9 ASN 42 HA -0.07 0.29 1.16 -0.75 4.76 5.39 2jnaA9 ASN 42 HB2 -0.05 -0.00 -0.10 -0.04 2.88 2.68 2jnaA9 ASN 42 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.79 2jnaA9 ASN 42 HD21 -0.07 -0.04 -0.06 -0.04 7.03 6.83 2jnaA9 ASN 42 HD22 -0.08 -0.01 -0.11 -0.04 7.74 7.49 2jnaA9 VAL 43 H -0.08 0.82 0.40 -0.55 8.24 8.84 2jnaA9 VAL 43 HA -0.02 0.12 0.94 -0.75 4.13 4.41 2jnaA9 VAL 43 HB -0.05 -0.11 0.21 -0.04 2.12 2.14 2jnaA9 VAL 43 HG13 0.13 0.06 -0.03 -0.04 0.97 1.09 2jnaA9 VAL 43 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2jnaA9 SER 44 H -0.01 0.12 0.13 -0.55 8.46 8.16 2jnaA9 SER 44 HA -0.04 0.26 0.31 -0.75 4.49 4.27 2jnaA9 SER 44 HB2 -0.06 0.04 -0.28 -0.04 3.95 3.61 2jnaA9 SER 44 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.86 2jnaA9 GLN 45 H 0.06 0.18 0.15 -0.55 8.47 8.31 2jnaA9 GLN 45 HA 0.02 0.15 0.41 -0.75 4.36 4.19 2jnaA9 GLN 45 HB2 0.06 0.02 0.03 -0.04 2.15 2.22 2jnaA9 GLN 45 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 2jnaA9 GLN 45 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 2jnaA9 GLN 45 HG3 0.01 0.06 0.01 -0.04 2.39 2.44 2jnaA9 GLN 45 HE21 0.03 0.06 -0.02 -0.04 6.97 7.00 2jnaA9 GLN 45 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2jnaA9 SER 46 H 0.02 0.12 0.12 -0.55 8.46 8.18 2jnaA9 SER 46 HA 0.04 0.42 0.72 -0.75 4.49 4.91 2jnaA9 SER 46 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2jnaA9 SER 46 HB3 0.02 -0.06 0.27 -0.04 3.93 4.12 2jnaA9 GLY 47 H 0.05 0.35 0.18 -0.55 8.43 8.47 2jnaA9 GLY 47 HA2 0.02 0.10 0.41 -0.51 4.01 4.03 2jnaA9 GLY 47 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 2jnaA9 GLY 48 H 0.01 0.50 0.46 -0.55 8.43 8.85 2jnaA9 GLY 48 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 2jnaA9 GLY 48 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2jnaA9 GLN 49 H 0.01 0.07 -0.38 -0.55 8.47 7.63 2jnaA9 GLN 49 HA 0.00 0.09 0.30 -0.75 4.36 4.00 2jnaA9 GLN 49 HB2 0.02 -0.08 -0.08 -0.04 2.15 1.98 2jnaA9 GLN 49 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2jnaA9 GLN 49 HG2 0.01 0.05 -0.01 -0.04 2.40 2.40 2jnaA9 GLN 49 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 2jnaA9 GLN 49 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2jnaA9 GLN 49 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 2jnaA9 ILE 50 H 0.00 0.58 -0.44 -0.55 8.25 7.85 2jnaA9 ILE 50 HA -0.03 0.03 0.83 -0.75 4.18 4.26 2jnaA9 ILE 50 HB 0.01 0.04 0.00 -0.04 1.89 1.90 2jnaA9 ILE 50 HG12 0.05 -0.14 -0.42 -0.04 1.49 0.94 2jnaA9 ILE 50 HG13 0.18 -0.00 -0.12 -0.04 1.21 1.23 2jnaA9 ILE 50 HG23 -0.27 -0.01 -0.23 -0.04 0.93 0.38 2jnaA9 ILE 50 HD13 0.04 0.07 -0.17 -0.04 0.88 0.78 2jnaA9 SER 51 H -0.07 -0.03 0.12 -0.55 8.46 7.94 2jnaA9 SER 51 HA -0.07 0.24 0.82 -0.75 4.49 4.72 2jnaA9 SER 51 HB2 -0.03 0.15 -0.21 -0.04 3.95 3.83 2jnaA9 SER 51 HB3 -0.03 -0.14 0.06 -0.04 3.93 3.78 2jnaA9 SER 52 H -0.05 0.00 0.23 -0.55 8.46 8.09 2jnaA9 SER 52 HA -0.07 0.35 0.88 -0.75 4.49 4.89 2jnaA9 SER 52 HB2 -0.03 -0.13 0.10 -0.04 3.95 3.85 2jnaA9 SER 52 HB3 -0.03 0.06 0.18 -0.04 3.93 4.11 2jnaA9 PRO 53 HA -0.03 0.10 0.40 -0.51 4.44 4.40 2jnaA9 PRO 53 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2jnaA9 PRO 53 HB3 0.01 0.08 0.10 -0.04 2.02 2.16 2jnaA9 PRO 53 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 2jnaA9 PRO 53 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2jnaA9 PRO 53 HD2 -0.02 0.11 0.23 -0.04 3.68 3.95 2jnaA9 PRO 53 HD3 -0.05 0.22 0.21 -0.04 3.65 4.00 2jnaA9 SER 54 H -0.01 0.13 -0.28 -0.55 8.46 7.75 2jnaA9 SER 54 HA 0.01 0.12 0.37 -0.75 4.49 4.24 2jnaA9 SER 54 HB2 0.00 0.10 0.00 -0.04 3.95 4.01 2jnaA9 SER 54 HB3 0.00 0.07 0.08 -0.04 3.93 4.04 2jnaA9 ASP 55 H -0.02 0.05 -0.08 -0.55 8.40 7.80 2jnaA9 ASP 55 HA -0.00 0.10 0.35 -0.75 4.63 4.32 2jnaA9 ASP 55 HB2 -0.03 -0.18 0.21 -0.04 2.71 2.66 2jnaA9 ASP 55 HB3 -0.01 0.31 0.13 -0.04 2.70 3.09 2jnaA9 LEU 56 H -0.03 0.34 -0.31 -0.55 8.37 7.83 2jnaA9 LEU 56 HA 0.01 0.07 0.42 -0.75 4.35 4.10 2jnaA9 LEU 56 HB2 -0.07 -0.00 0.01 -0.04 1.64 1.53 2jnaA9 LEU 56 HB3 -0.00 0.12 0.15 -0.04 1.64 1.87 2jnaA9 LEU 56 HG 0.06 -0.01 -0.23 -0.04 1.64 1.41 2jnaA9 LEU 56 HD13 0.17 -0.01 -0.05 -0.04 0.93 1.00 2jnaA9 LEU 56 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 2jnaA9 ARG 57 H 0.03 0.69 0.04 -0.55 8.46 8.67 2jnaA9 ARG 57 HA 0.08 -0.02 0.42 -0.75 4.34 4.07 2jnaA9 ARG 57 HB2 0.12 -0.03 0.08 -0.04 1.90 2.03 2jnaA9 ARG 57 HB3 0.12 -0.02 0.11 -0.04 1.80 1.96 2jnaA9 ARG 57 HG2 0.05 -0.07 -0.02 -0.04 1.67 1.59 2jnaA9 ARG 57 HG3 0.04 0.23 0.32 -0.04 1.67 2.22 2jnaA9 ARG 57 HD2 0.04 0.07 -0.21 -0.04 3.22 3.07 2jnaA9 ARG 57 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 2jnaA9 GLU 58 H 0.02 0.58 -0.22 -0.55 8.60 8.44 2jnaA9 GLU 58 HA 0.03 0.03 0.51 -0.75 4.29 4.10 2jnaA9 GLU 58 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 2jnaA9 GLU 58 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2jnaA9 GLU 58 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2jnaA9 GLU 58 HG3 0.01 0.29 -0.02 -0.04 2.34 2.58 2jnaA9 LYS 59 H 0.01 0.45 -0.19 -0.55 8.42 8.14 2jnaA9 LYS 59 HA -0.00 0.07 0.55 -0.75 4.32 4.19 2jnaA9 LYS 59 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 2jnaA9 LYS 59 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.72 2jnaA9 LYS 59 HG2 0.01 0.33 0.18 -0.04 1.46 1.93 2jnaA9 LYS 59 HG3 0.01 -0.08 0.03 -0.04 1.46 1.39 2jnaA9 LYS 59 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 2jnaA9 LYS 59 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2jnaA9 LYS 59 HE2 0.00 0.06 0.06 -0.04 2.99 3.07 2jnaA9 LYS 59 HE3 0.01 -0.06 0.06 -0.04 2.99 2.95 2jnaA9 LEU 60 H -0.01 0.51 -0.06 -0.55 8.37 8.26 2jnaA9 LEU 60 HA -0.14 0.03 0.33 -0.75 4.35 3.81 2jnaA9 LEU 60 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 2jnaA9 LEU 60 HB3 -0.65 -0.04 -0.06 -0.04 1.64 0.85 2jnaA9 LEU 60 HG -0.06 0.26 -0.02 -0.04 1.64 1.77 2jnaA9 LEU 60 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 2jnaA9 LEU 60 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.46 2jnaA9 SER 61 H 0.06 0.71 -0.06 -0.55 8.46 8.63 2jnaA9 SER 61 HA 0.13 0.02 0.38 -0.75 4.49 4.27 2jnaA9 SER 61 HB2 0.12 0.03 0.13 -0.04 3.95 4.18 2jnaA9 SER 61 HB3 0.05 0.08 0.09 -0.04 3.93 4.12 2jnaA9 GLU 62 H 0.02 0.33 -0.41 -0.55 8.60 7.99 2jnaA9 GLU 62 HA 0.01 0.02 0.41 -0.75 4.29 3.97 2jnaA9 GLU 62 HB2 0.01 0.19 0.20 -0.04 2.09 2.44 2jnaA9 GLU 62 HB3 -0.00 0.11 0.15 -0.04 1.99 2.21 2jnaA9 GLU 62 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 2jnaA9 GLU 62 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2jnaA9 LEU 63 H -0.02 0.45 -0.26 -0.55 8.37 7.99 2jnaA9 LEU 63 HA -0.01 0.07 0.50 -0.75 4.35 4.15 2jnaA9 LEU 63 HB2 -0.06 0.09 0.09 -0.04 1.64 1.72 2jnaA9 LEU 63 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 2jnaA9 LEU 63 HG -0.03 0.27 0.09 -0.04 1.64 1.93 2jnaA9 LEU 63 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.74 2jnaA9 LEU 63 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2jnaA9 ALA 64 H 0.01 0.43 -0.23 -0.55 8.40 8.06 2jnaA9 ALA 64 HA 0.02 0.01 0.37 -0.75 4.34 3.99 2jnaA9 ALA 64 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 2jnaA9 ASP 65 H 0.02 0.74 -0.03 -0.55 8.40 8.58 2jnaA9 ASP 65 HA -0.00 0.06 0.48 -0.75 4.63 4.41 2jnaA9 ASP 65 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 2jnaA9 ASP 65 HB3 0.00 0.08 0.10 -0.04 2.70 2.85 2jnaA9 ALA 66 H -0.00 0.33 -0.40 -0.55 8.40 7.78 2jnaA9 ALA 66 HA -0.00 0.04 0.34 -0.75 4.34 3.96 2jnaA9 ALA 66 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 2jnaA9 LYS 67 H -0.00 0.22 -0.89 -0.55 8.42 7.19 2jnaA9 LYS 67 HA -0.01 0.16 0.85 -0.75 4.32 4.57 2jnaA9 LYS 67 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 2jnaA9 LYS 67 HB3 -0.01 -0.08 -0.00 -0.04 1.79 1.65 2jnaA9 LYS 67 HG2 -0.02 0.22 -0.13 -0.04 1.46 1.50 2jnaA9 LYS 67 HG3 -0.02 -0.15 -0.13 -0.04 1.46 1.12 2jnaA9 LYS 67 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 2jnaA9 LYS 67 HD3 -0.02 0.11 0.04 -0.04 1.68 1.78 2jnaA9 LYS 67 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2jnaA9 LYS 67 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91 2jnaA9 GLY 68 H -0.00 0.37 -0.19 -0.55 8.43 8.06 2jnaA9 GLY 68 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 2jnaA9 GLY 68 HA3 0.00 0.04 0.51 -0.51 4.01 4.05 2jnaA9 GLY 69 H -0.00 0.43 -0.07 -0.55 8.43 8.24 2jnaA9 GLY 69 HA2 -0.01 0.14 0.92 -0.51 4.01 4.55 2jnaA9 GLY 69 HA3 0.02 -0.03 0.14 -0.51 4.01 3.63 2jnaA9 LYS 70 H -0.18 0.28 0.30 -0.55 8.42 8.27 2jnaA9 LYS 70 HA -0.25 0.17 0.51 -0.75 4.32 3.99 2jnaA9 LYS 70 HB2 -1.57 -0.03 0.02 -0.04 1.87 0.24 2jnaA9 LYS 70 HB3 -0.68 -0.02 0.06 -0.04 1.79 1.11 2jnaA9 LYS 70 HG2 -0.19 0.05 -0.08 -0.04 1.46 1.20 2jnaA9 LYS 70 HG3 -0.19 0.02 0.03 -0.04 1.46 1.28 2jnaA9 LYS 70 HD2 -0.11 -0.07 0.01 -0.04 1.69 1.48 2jnaA9 LYS 70 HD3 -0.16 -0.00 -0.02 -0.04 1.68 1.46 2jnaA9 LYS 70 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 2jnaA9 LYS 70 HE3 -0.03 0.04 0.01 -0.04 2.99 2.98 2jnaA9 TYR 71 H -0.04 0.29 0.05 -0.55 8.29 8.04 2jnaA9 TYR 71 HA -0.05 0.23 0.78 -0.75 4.56 4.76 2jnaA9 TYR 71 HB2 0.12 -0.04 -0.16 -0.04 3.06 2.94 2jnaA9 TYR 71 HB3 -0.02 -0.06 -0.12 -0.04 2.98 2.74 2jnaA9 TYR 71 HD2 0.03 0.03 -0.27 -0.04 7.15 6.90 2jnaA9 TYR 71 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 2jnaA9 TYR 72 H -0.19 0.24 0.20 -0.55 8.29 7.99 2jnaA9 TYR 72 HA 0.19 0.37 0.95 -0.75 4.56 5.31 2jnaA9 TYR 72 HB2 0.06 -0.04 -0.18 -0.04 3.06 2.87 2jnaA9 TYR 72 HB3 0.05 0.02 -0.20 -0.04 2.98 2.82 2jnaA9 TYR 72 HD2 0.07 -0.01 -0.35 -0.04 7.15 6.83 2jnaA9 TYR 72 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.74 2jnaA9 HIS 73 H 0.40 0.61 0.25 -0.55 8.41 9.12 2jnaA9 HIS 73 HA 0.21 0.17 1.05 -0.75 4.63 5.29 2jnaA9 HIS 73 HB2 0.35 0.03 -0.06 -0.04 3.26 3.54 2jnaA9 HIS 73 HB3 0.38 -0.08 0.20 -0.04 3.20 3.65 2jnaA9 HIS 73 HD2 0.08 0.02 0.20 -0.04 6.97 7.23 2jnaA9 HIS 73 HE1 0.04 -0.08 -0.07 -0.04 7.75 7.60 2jnaA9 ILE 74 H 0.17 0.18 0.12 -0.55 8.25 8.17 2jnaA9 ILE 74 HA 0.02 0.19 0.85 -0.75 4.18 4.49 2jnaA9 ILE 74 HB 0.07 -0.00 0.15 -0.04 1.89 2.06 2jnaA9 ILE 74 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2jnaA9 ILE 74 HG13 0.33 -0.03 -0.04 -0.04 1.21 1.44 2jnaA9 ILE 74 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 2jnaA9 ILE 74 HD13 0.14 0.00 -0.06 -0.04 0.88 0.92 2jnaA9 ILE 75 H -0.05 0.62 0.52 -0.55 8.25 8.79 2jnaA9 ILE 75 HA -0.14 0.16 0.84 -0.75 4.18 4.28 2jnaA9 ILE 75 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 2jnaA9 ILE 75 HG12 -0.01 0.10 0.16 -0.04 1.49 1.69 2jnaA9 ILE 75 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.11 2jnaA9 ILE 75 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.81 2jnaA9 ILE 75 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 2jnaA9 ALA 76 H -0.05 0.27 0.27 -0.55 8.40 8.34 2jnaA9 ALA 76 HA -0.03 0.16 0.71 -0.75 4.34 4.42 2jnaA9 ALA 76 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.31 2jnaA9 ALA 77 H -0.04 0.30 0.16 -0.55 8.40 8.27 2jnaA9 ALA 77 HA -0.22 0.30 0.71 -0.75 4.34 4.38 2jnaA9 ALA 77 HB3 0.01 0.00 -0.00 -0.04 1.41 1.38 2jnaA9 ARG 78 H -0.40 0.77 0.36 -0.55 8.46 8.64 2jnaA9 ARG 78 HA 0.03 0.08 0.54 -0.75 4.34 4.23 2jnaA9 ARG 78 HB2 0.02 0.03 0.06 -0.04 1.90 1.98 2jnaA9 ARG 78 HB3 -0.03 0.06 -0.19 -0.04 1.80 1.60 2jnaA9 ARG 78 HG2 -0.03 -0.06 -0.31 -0.04 1.67 1.23 2jnaA9 ARG 78 HG3 0.03 0.04 -0.16 -0.04 1.67 1.54 2jnaA9 ARG 78 HD2 -0.14 -0.07 -0.14 -0.04 3.22 2.83 2jnaA9 ARG 78 HD3 -0.12 0.01 -0.08 -0.04 3.22 2.99 2jnaA9 GLU 79 H 0.11 0.18 0.12 -0.55 8.60 8.46 2jnaA9 GLU 79 HA 0.24 0.11 0.92 -0.75 4.29 4.81 2jnaA9 GLU 79 HB2 0.21 -0.01 0.07 -0.04 2.09 2.32 2jnaA9 GLU 79 HB3 0.10 -0.01 0.20 -0.04 1.99 2.24 2jnaA9 GLU 79 HG2 0.07 -0.01 -0.18 -0.04 2.34 2.19 2jnaA9 GLU 79 HG3 0.15 0.03 -0.09 -0.04 2.34 2.40 2jnaA9 HIS 80 H 0.13 0.55 0.17 -0.55 8.41 8.71 2jnaA9 HIS 80 HA 0.01 0.14 0.94 -0.75 4.63 4.96 2jnaA9 HIS 80 HB2 -0.03 -0.05 -0.08 -0.04 3.26 3.06 2jnaA9 HIS 80 HB3 -0.02 0.08 0.18 -0.04 3.20 3.40 2jnaA9 HIS 80 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2jnaA9 HIS 80 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 2jnaA9 GLY 81 H -0.08 0.21 -0.06 -0.55 8.43 7.95 2jnaA9 GLY 81 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 2jnaA9 GLY 81 HA3 -0.07 0.10 0.45 -0.51 4.01 3.98 2jnaA9 PRO 82 HA 0.03 0.10 0.50 -0.51 4.44 4.56 2jnaA9 PRO 82 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 2jnaA9 PRO 82 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2jnaA9 PRO 82 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 2jnaA9 PRO 82 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2jnaA9 PRO 82 HD2 0.05 0.26 0.31 -0.04 3.68 4.26 2jnaA9 PRO 82 HD3 0.00 0.06 0.21 -0.04 3.65 3.87 2jnaA9 ASN 83 H 0.08 0.44 -0.36 -0.55 8.53 8.14 2jnaA9 ASN 83 HA 0.08 0.35 0.96 -0.75 4.76 5.39 2jnaA9 ASN 83 HB2 0.08 0.03 0.03 -0.04 2.88 2.98 2jnaA9 ASN 83 HB3 0.04 0.04 -0.26 -0.04 2.79 2.57 2jnaA9 ASN 83 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 2jnaA9 ASN 83 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 2jnaA9 PHE 84 H 0.18 0.40 0.13 -0.55 8.34 8.50 2jnaA9 PHE 84 HA 0.03 0.11 0.99 -0.75 4.62 4.99 2jnaA9 PHE 84 HB2 0.01 0.04 -0.02 -0.04 3.15 3.14 2jnaA9 PHE 84 HB3 0.00 -0.07 0.06 -0.04 3.06 3.01 2jnaA9 PHE 84 HD2 0.00 -0.06 -0.19 -0.04 7.28 6.99 2jnaA9 PHE 84 HE2 -0.00 -0.05 -0.22 -0.04 7.38 7.07 2jnaA9 PHE 84 HZ 0.00 -0.02 -0.14 -0.04 7.32 7.12 2jnaA9 GLU 85 H -0.50 0.63 0.32 -0.55 8.60 8.51 2jnaA9 GLU 85 HA -0.25 0.57 0.99 -0.75 4.29 4.85 2jnaA9 GLU 85 HB2 -0.22 -0.07 0.13 -0.04 2.09 1.88 2jnaA9 GLU 85 HB3 -0.18 0.01 0.02 -0.04 1.99 1.79 2jnaA9 GLU 85 HG2 -0.11 0.03 -0.12 -0.04 2.34 2.10 2jnaA9 GLU 85 HG3 -0.09 0.04 -0.14 -0.04 2.34 2.10 2jnaA9 ALA 86 H -0.22 0.61 0.38 -0.55 8.40 8.62 2jnaA9 ALA 86 HA -0.23 0.22 1.00 -0.75 4.34 4.58 2jnaA9 ALA 86 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.27 2jnaA9 VAL 87 H -0.09 0.90 0.36 -0.55 8.24 8.87 2jnaA9 VAL 87 HA -0.07 0.27 1.13 -0.75 4.13 4.70 2jnaA9 VAL 87 HB -0.05 -0.11 0.23 -0.04 2.12 2.15 2jnaA9 VAL 87 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 2jnaA9 VAL 87 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.70 2jnaA9 ALA 88 H -0.07 0.72 0.30 -0.55 8.40 8.80 2jnaA9 ALA 88 HA 0.03 0.26 1.02 -0.75 4.34 4.89 2jnaA9 ALA 88 HB3 -0.08 -0.02 -0.15 -0.04 1.41 1.12 2jnaA9 GLU 89 H 0.09 0.59 0.32 -0.55 8.60 9.06 2jnaA9 GLU 89 HA -0.10 0.12 1.06 -0.75 4.29 4.62 2jnaA9 GLU 89 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.13 2jnaA9 GLU 89 HB3 -0.29 0.12 0.14 -0.04 1.99 1.92 2jnaA9 GLU 89 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 2jnaA9 GLU 89 HG3 0.06 0.03 0.08 -0.04 2.34 2.47 2jnaA9 VAL 90 H -0.20 0.63 0.25 -0.55 8.24 8.37 2jnaA9 VAL 90 HA 0.02 0.21 0.92 -0.75 4.13 4.53 2jnaA9 VAL 90 HB -0.06 -0.04 -0.08 -0.04 2.12 1.89 2jnaA9 VAL 90 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 2jnaA9 VAL 90 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.70 2jnaA9 TYR 91 H 0.19 0.80 0.39 -0.55 8.29 9.11 2jnaA9 TYR 91 HA 0.08 0.23 1.11 -0.75 4.56 5.22 2jnaA9 TYR 91 HB2 0.19 -0.05 -0.09 -0.04 3.06 3.08 2jnaA9 TYR 91 HB3 0.10 -0.01 -0.15 -0.04 2.98 2.87 2jnaA9 TYR 91 HD2 0.08 0.00 -0.37 -0.04 7.15 6.83 2jnaA9 TYR 91 HE2 0.11 -0.00 -0.08 -0.04 6.85 6.83 2jnaA9 ASN 92 H 0.22 0.73 0.37 -0.55 8.53 9.30 2jnaA9 ASN 92 HA 0.17 0.04 1.01 -0.75 4.76 5.22 2jnaA9 ASN 92 HB2 0.07 0.06 -0.04 -0.04 2.88 2.93 2jnaA9 ASN 92 HB3 0.08 0.01 0.12 -0.04 2.79 2.96 2jnaA9 ASN 92 HD21 0.02 0.14 0.34 -0.04 7.03 7.48 2jnaA9 ASN 92 HD22 0.02 0.06 0.23 -0.04 7.74 8.01 2jnaA9 ASP 93 H 0.14 0.15 0.20 -0.55 8.40 8.35 2jnaA9 ASP 93 HA 0.12 0.14 0.54 -0.75 4.63 4.68 2jnaA9 ASP 93 HB2 0.09 0.00 -0.01 -0.04 2.71 2.75 2jnaA9 ASP 93 HB3 0.09 0.05 0.09 -0.04 2.70 2.88 2jnaA9 ALA 94 H 0.06 0.25 0.17 -0.55 8.40 8.34 2jnaA9 ALA 94 HA 0.01 0.08 0.55 -0.75 4.34 4.22 2jnaA9 ALA 94 HB3 0.03 0.04 0.20 -0.04 1.41 1.64 2jnaA9 THR 95 H 0.02 0.39 0.13 -0.55 8.28 8.28 2jnaA9 THR 95 HA -0.07 0.03 0.42 -0.75 4.39 4.01 2jnaA9 THR 95 HB 0.16 0.15 -0.07 -0.04 4.32 4.52 2jnaA9 THR 95 HG23 0.08 -0.03 -0.31 -0.04 1.22 0.91 2jnaA9 LYS 96 H 0.05 0.14 0.08 -0.55 8.42 8.14 2jnaA9 LYS 96 HA 0.04 0.03 0.45 -0.75 4.32 4.08 2jnaA9 LYS 96 HB2 0.05 0.20 0.10 -0.04 1.87 2.18 2jnaA9 LYS 96 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 2jnaA9 LYS 96 HG2 0.01 -0.09 -0.10 -0.04 1.46 1.25 2jnaA9 LYS 96 HG3 0.00 0.00 -0.05 -0.04 1.46 1.38 2jnaA9 LYS 96 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 2jnaA9 LYS 96 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2jnaA9 LYS 96 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2jnaA9 LYS 96 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 2jnaA9 LEU 97 H 0.09 0.68 0.27 -0.55 8.37 8.86 2jnaA9 LEU 97 HA 0.05 0.15 0.80 -0.75 4.35 4.60 2jnaA9 LEU 97 HB2 0.10 0.21 0.05 -0.04 1.64 1.96 2jnaA9 LEU 97 HB3 0.07 -0.29 0.23 -0.04 1.64 1.61 2jnaA9 LEU 97 HG 0.05 -0.05 -0.36 -0.04 1.64 1.24 2jnaA9 LEU 97 HD13 0.05 0.00 0.01 -0.04 0.93 0.94 2jnaA9 LEU 97 HD23 0.03 0.05 0.06 -0.04 0.89 0.99 2jnaA9 GLU 98 H 0.06 0.07 0.17 -0.55 8.60 8.35 2jnaA9 GLU 98 HA 0.03 0.20 0.80 -0.75 4.29 4.57 2jnaA9 GLU 98 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2jnaA9 GLU 98 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 2jnaA9 GLU 98 HG2 0.01 0.04 -0.04 -0.04 2.34 2.32 2jnaA9 GLU 98 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2jnaA9 HIS 99 H 0.12 -0.06 0.08 -0.55 8.41 8.01 2jnaA9 HIS 99 HA -0.08 0.05 0.69 -0.75 4.63 4.54 2jnaA9 HIS 99 HB2 -0.05 -0.04 0.14 -0.04 3.26 3.27 2jnaA9 HIS 99 HB3 -0.07 0.02 0.13 -0.04 3.20 3.24 2jnaA9 HIS 99 HD2 -0.76 0.01 -0.15 -0.04 6.97 6.02 2jnaA9 HIS 99 HE1 -0.07 0.00 0.00 -0.04 7.75 7.64 2jnaA9 HIS 100 H -0.23 0.06 0.15 -0.55 8.41 7.84 2jnaA9 HIS 100 HA 0.03 -0.02 0.34 -0.75 4.63 4.22 2jnaA9 HIS 100 HB2 0.13 0.31 0.35 -0.04 3.26 4.01 2jnaA9 HIS 100 HB3 0.12 -0.08 0.09 -0.04 3.20 3.29 2jnaA9 HIS 100 HD2 0.04 -0.00 0.04 -0.04 6.97 7.00 2jnaA9 HIS 100 HE1 0.12 -0.00 -0.04 -0.04 7.75 7.79 2jnaA9 HIS 101 H 0.20 0.15 0.07 -0.55 8.41 8.29 2jnaA9 HIS 101 HA 0.04 0.23 0.51 -0.75 4.63 4.66 2jnaA9 HIS 101 HB2 0.01 0.14 -0.24 -0.04 3.26 3.14 2jnaA9 HIS 101 HB3 -0.00 -0.09 0.01 -0.04 3.20 3.08 2jnaA9 HIS 101 HD2 -0.04 -0.08 -0.12 -0.04 6.97 6.68 2jnaA9 HIS 101 HE1 -0.07 0.05 0.09 -0.04 7.75 7.77 2jnaA9 HIS 102 H -0.25 0.29 0.06 -0.55 8.41 7.96 2jnaA9 HIS 102 HA -0.09 0.14 1.00 -0.75 4.63 4.92 2jnaA9 HIS 102 HB2 -0.06 0.00 -0.06 -0.04 3.26 3.10 2jnaA9 HIS 102 HB3 -0.08 -0.00 -0.05 -0.04 3.20 3.02 2jnaA9 HIS 102 HD2 0.03 0.16 0.01 -0.04 6.97 7.12 2jnaA9 HIS 102 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 2jnaA9 HIS 103 H -0.03 0.15 0.13 -0.55 8.41 8.11 2jnaA9 HIS 103 HA -0.01 0.26 0.82 -0.75 4.63 4.94 2jnaA9 HIS 103 HB2 -0.02 0.03 0.05 -0.04 3.26 3.28 2jnaA9 HIS 103 HB3 0.01 -0.19 0.11 -0.04 3.20 3.09 2jnaA9 HIS 103 HD2 0.02 0.03 -0.07 -0.04 6.97 6.90 2jnaA9 HIS 103 HE1 0.15 0.04 -0.01 -0.04 7.75 7.88 2jnaA9 HIS 104 H 0.22 0.21 0.04 -0.55 8.41 8.33 2jnaA9 HIS 104 HA 0.08 0.20 0.48 -0.75 4.63 4.63 2jnaA9 HIS 104 HB2 0.06 0.09 -0.27 -0.04 3.26 3.10 2jnaA9 HIS 104 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2jnaA9 HIS 104 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 2jnaA9 HIS 104 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72