============================================================================= 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 -17.698 -0.750 19.835 -99.200 -91.000 HIS 32 0.900 -27.016 -25.698 27.705 -99.200 -91.000 PHE 33 1.000 -23.483 -25.508 22.862 -99.200 -91.000 TYR 71 0.840 -13.250 -21.652 25.259 -99.200 -91.000 TYR 72 0.840 -9.031 -17.989 32.553 -99.200 -91.000 HIS 73 0.900 -15.345 -23.379 34.218 -99.200 -91.000 HIS 80 0.900 -1.591 -23.611 50.340 -99.200 -91.000 PHE 84 1.000 -4.031 -15.340 43.383 -99.200 -91.000 TYR 91 0.840 -13.153 -26.480 29.875 -99.200 -91.000 HIS 99 0.900 -7.302 -23.579 5.915 -99.200 -91.000 HIS 100 0.900 -15.192 -18.872 8.906 -99.200 -91.000 HIS 101 0.900 -12.182 -20.359 1.821 -99.200 -91.000 HIS 102 0.900 -9.929 -13.774 7.143 -99.200 -91.000 HIS 103 0.900 -8.274 -12.874 -0.726 -99.200 -91.000 HIS 104 0.900 -8.388 -5.559 5.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnaA13 MET 1 HA 0.00 -0.08 0.23 -0.75 4.52 3.91 2jnaA13 MET 1 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 2jnaA13 MET 1 HB3 0.00 -0.01 0.05 -0.04 2.03 2.03 2jnaA13 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.64 2jnaA13 MET 1 HG3 0.00 -0.01 -0.04 -0.04 2.56 2.47 2jnaA13 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2jnaA13 LYS 2 H 0.00 0.23 0.15 -0.55 8.42 8.25 2jnaA13 LYS 2 HA 0.00 0.08 0.36 -0.75 4.32 4.01 2jnaA13 LYS 2 HB2 0.00 -0.05 0.07 -0.04 1.87 1.84 2jnaA13 LYS 2 HB3 0.00 0.21 0.01 -0.04 1.79 1.97 2jnaA13 LYS 2 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 2jnaA13 LYS 2 HG3 0.00 -0.05 -0.30 -0.04 1.46 1.07 2jnaA13 LYS 2 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 2jnaA13 LYS 2 HD3 0.00 0.01 -0.12 -0.04 1.68 1.53 2jnaA13 LYS 2 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 2jnaA13 LYS 2 HE3 0.00 0.02 -0.10 -0.04 2.99 2.87 2jnaA13 LYS 3 H 0.00 0.18 0.10 -0.55 8.42 8.14 2jnaA13 LYS 3 HA 0.00 0.13 0.86 -0.75 4.32 4.56 2jnaA13 LYS 3 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2jnaA13 LYS 3 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 2jnaA13 LYS 3 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 2jnaA13 LYS 3 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 2jnaA13 LYS 3 HD2 0.00 0.04 0.10 -0.04 1.69 1.79 2jnaA13 LYS 3 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2jnaA13 LYS 3 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 2jnaA13 LYS 3 HE3 0.00 -0.01 0.02 -0.04 2.99 2.95 2jnaA13 ARG 4 H 0.00 0.19 0.17 -0.55 8.46 8.27 2jnaA13 ARG 4 HA 0.00 0.17 0.82 -0.75 4.34 4.58 2jnaA13 ARG 4 HB2 0.00 -0.01 0.03 -0.04 1.90 1.89 2jnaA13 ARG 4 HB3 0.00 0.05 0.07 -0.04 1.80 1.88 2jnaA13 ARG 4 HG2 0.00 0.02 -0.11 -0.04 1.67 1.55 2jnaA13 ARG 4 HG3 0.00 -0.01 -0.26 -0.04 1.67 1.36 2jnaA13 ARG 4 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2jnaA13 ARG 4 HD3 0.00 0.01 -0.06 -0.04 3.22 3.12 2jnaA13 ILE 5 H 0.00 0.18 0.18 -0.55 8.25 8.06 2jnaA13 ILE 5 HA 0.00 0.17 0.92 -0.75 4.18 4.52 2jnaA13 ILE 5 HB 0.00 0.05 0.11 -0.04 1.89 2.00 2jnaA13 ILE 5 HG12 0.00 -0.05 0.06 -0.04 1.49 1.47 2jnaA13 ILE 5 HG13 0.00 0.04 -0.12 -0.04 1.21 1.09 2jnaA13 ILE 5 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2jnaA13 ILE 5 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 2jnaA13 ILE 6 H 0.00 0.11 0.15 -0.55 8.25 7.96 2jnaA13 ILE 6 HA 0.00 0.15 0.68 -0.75 4.18 4.26 2jnaA13 ILE 6 HB 0.00 0.02 0.08 -0.04 1.89 1.95 2jnaA13 ILE 6 HG12 0.00 -0.03 0.10 -0.04 1.49 1.52 2jnaA13 ILE 6 HG13 0.00 0.00 -0.15 -0.04 1.21 1.02 2jnaA13 ILE 6 HG23 0.00 0.01 -0.02 -0.04 0.93 0.88 2jnaA13 ILE 6 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2jnaA13 ALA 7 H 0.00 0.24 0.21 -0.55 8.40 8.31 2jnaA13 ALA 7 HA 0.00 0.13 0.69 -0.75 4.34 4.41 2jnaA13 ALA 7 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 2jnaA13 ALA 8 H 0.00 0.24 0.18 -0.55 8.40 8.28 2jnaA13 ALA 8 HA 0.00 0.19 0.84 -0.75 4.34 4.62 2jnaA13 ALA 8 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2jnaA13 ALA 9 H 0.00 0.21 0.02 -0.55 8.40 8.09 2jnaA13 ALA 9 HA 0.00 0.17 0.78 -0.75 4.34 4.53 2jnaA13 ALA 9 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 2jnaA13 LEU 10 H 0.00 0.19 -0.00 -0.55 8.37 8.01 2jnaA13 LEU 10 HA 0.00 0.07 0.60 -0.75 4.35 4.27 2jnaA13 LEU 10 HB2 0.00 0.00 0.07 -0.04 1.64 1.68 2jnaA13 LEU 10 HB3 0.00 0.01 0.16 -0.04 1.64 1.77 2jnaA13 LEU 10 HG 0.00 0.01 -0.31 -0.04 1.64 1.30 2jnaA13 LEU 10 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2jnaA13 LEU 10 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 2jnaA13 LEU 11 H 0.00 0.21 0.21 -0.55 8.37 8.24 2jnaA13 LEU 11 HA -0.00 0.06 0.41 -0.75 4.35 4.07 2jnaA13 LEU 11 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 2jnaA13 LEU 11 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2jnaA13 LEU 11 HG 0.00 0.08 0.23 -0.04 1.64 1.91 2jnaA13 LEU 11 HD13 0.01 -0.01 0.14 -0.04 0.93 1.03 2jnaA13 LEU 11 HD23 0.01 0.00 0.06 -0.04 0.89 0.91 2jnaA13 ALA 12 H -0.00 0.30 0.21 -0.55 8.40 8.36 2jnaA13 ALA 12 HA 0.00 0.12 0.67 -0.75 4.34 4.38 2jnaA13 ALA 12 HB3 0.00 0.00 0.14 -0.04 1.41 1.52 2jnaA13 THR 13 H -0.00 0.57 -0.06 -0.55 8.28 8.24 2jnaA13 THR 13 HA -0.01 0.12 0.60 -0.75 4.39 4.35 2jnaA13 THR 13 HB -0.01 0.08 -0.26 -0.04 4.32 4.09 2jnaA13 THR 13 HG23 -0.02 -0.02 -0.24 -0.04 1.22 0.90 2jnaA13 VAL 14 H -0.02 0.18 0.08 -0.55 8.24 7.93 2jnaA13 VAL 14 HA -0.01 0.17 0.92 -0.75 4.13 4.46 2jnaA13 VAL 14 HB -0.02 -0.02 0.11 -0.04 2.12 2.16 2jnaA13 VAL 14 HG13 0.00 0.02 -0.15 -0.04 0.97 0.79 2jnaA13 VAL 14 HG23 0.00 0.01 -0.08 -0.04 0.95 0.85 2jnaA13 ALA 15 H -0.06 0.21 0.08 -0.55 8.40 8.09 2jnaA13 ALA 15 HA -0.23 0.03 0.46 -0.75 4.34 3.85 2jnaA13 ALA 15 HB3 -0.35 0.02 0.08 -0.04 1.41 1.12 2jnaA13 SER 16 H -0.23 0.16 0.20 -0.55 8.46 8.05 2jnaA13 SER 16 HA -0.11 0.08 0.52 -0.75 4.49 4.23 2jnaA13 SER 16 HB2 -0.09 -0.03 0.22 -0.04 3.95 4.01 2jnaA13 SER 16 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 2jnaA13 PHE 17 H -0.04 0.27 0.22 -0.55 8.34 8.24 2jnaA13 PHE 17 HA 0.00 0.12 0.66 -0.75 4.62 4.64 2jnaA13 PHE 17 HB2 -0.00 0.00 0.07 -0.04 3.15 3.18 2jnaA13 PHE 17 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.05 2jnaA13 PHE 17 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 2jnaA13 PHE 17 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2jnaA13 PHE 17 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.26 2jnaA13 SER 18 H 0.17 0.22 0.18 -0.55 8.46 8.49 2jnaA13 SER 18 HA 0.05 0.13 0.69 -0.75 4.49 4.60 2jnaA13 SER 18 HB2 0.04 0.01 -0.15 -0.04 3.95 3.81 2jnaA13 SER 18 HB3 0.02 -0.00 -0.02 -0.04 3.93 3.88 2jnaA13 THR 19 H 0.02 0.18 0.10 -0.55 8.28 8.02 2jnaA13 THR 19 HA 0.02 -0.01 0.57 -0.75 4.39 4.22 2jnaA13 THR 19 HB 0.00 0.02 0.23 -0.04 4.32 4.53 2jnaA13 THR 19 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 2jnaA13 LEU 20 H 0.03 0.21 0.34 -0.55 8.37 8.42 2jnaA13 LEU 20 HA 0.03 0.19 0.57 -0.75 4.35 4.38 2jnaA13 LEU 20 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 2jnaA13 LEU 20 HB3 0.03 0.00 0.18 -0.04 1.64 1.81 2jnaA13 LEU 20 HG 0.03 -0.04 -0.61 -0.04 1.64 0.97 2jnaA13 LEU 20 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2jnaA13 LEU 20 HD23 0.02 0.02 0.06 -0.04 0.89 0.94 2jnaA13 ALA 21 H 0.03 0.03 0.03 -0.55 8.40 7.94 2jnaA13 ALA 21 HA 0.04 0.13 0.50 -0.75 4.34 4.25 2jnaA13 ALA 21 HB3 0.03 0.05 -0.03 -0.04 1.41 1.41 2jnaA13 ALA 22 H 0.02 0.03 0.15 -0.55 8.40 8.06 2jnaA13 ALA 22 HA 0.01 0.13 0.59 -0.75 4.34 4.31 2jnaA13 ALA 22 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2jnaA13 GLU 23 H 0.02 0.34 0.34 -0.55 8.60 8.76 2jnaA13 GLU 23 HA 0.04 0.12 0.63 -0.75 4.29 4.33 2jnaA13 GLU 23 HB2 0.06 0.01 -0.40 -0.04 2.09 1.72 2jnaA13 GLU 23 HB3 0.09 0.06 -0.09 -0.04 1.99 2.00 2jnaA13 GLU 23 HG2 0.11 0.06 -0.05 -0.04 2.34 2.42 2jnaA13 GLU 23 HG3 0.18 -0.04 0.07 -0.04 2.34 2.51 2jnaA13 GLN 24 H 0.13 0.06 0.12 -0.55 8.47 8.23 2jnaA13 GLN 24 HA 0.05 -0.06 0.41 -0.75 4.36 4.01 2jnaA13 GLN 24 HB2 0.04 -0.04 -0.52 -0.04 2.15 1.59 2jnaA13 GLN 24 HB3 -0.08 0.11 0.13 -0.04 2.02 2.14 2jnaA13 GLN 24 HG2 -0.02 0.01 0.28 -0.04 2.40 2.62 2jnaA13 GLN 24 HG3 0.01 -0.10 0.08 -0.04 2.39 2.34 2jnaA13 GLN 24 HE21 -0.87 -0.13 -0.02 -0.04 6.97 5.90 2jnaA13 GLN 24 HE22 -2.60 -0.12 -0.06 -0.04 7.69 4.88 2jnaA13 VAL 25 H -0.22 0.27 0.23 -0.55 8.24 7.97 2jnaA13 VAL 25 HA -0.23 0.19 0.91 -0.75 4.13 4.25 2jnaA13 VAL 25 HB -0.29 -0.13 0.11 -0.04 2.12 1.77 2jnaA13 VAL 25 HG13 -0.93 -0.01 -0.16 -0.04 0.97 -0.17 2jnaA13 VAL 25 HG23 -0.24 0.02 -0.10 -0.04 0.95 0.59 2jnaA13 SER 26 H -0.12 0.01 0.12 -0.55 8.46 7.92 2jnaA13 SER 26 HA 0.10 0.35 0.93 -0.75 4.49 5.11 2jnaA13 SER 26 HB2 -0.02 0.14 0.06 -0.04 3.95 4.08 2jnaA13 SER 26 HB3 -0.04 -0.17 0.21 -0.04 3.93 3.89 2jnaA13 LYS 27 H -0.00 0.20 0.21 -0.55 8.42 8.27 2jnaA13 LYS 27 HA -0.27 0.24 0.88 -0.75 4.32 4.42 2jnaA13 LYS 27 HB2 0.10 0.08 0.08 -0.04 1.87 2.09 2jnaA13 LYS 27 HB3 -0.03 0.04 0.05 -0.04 1.79 1.80 2jnaA13 LYS 27 HG2 -0.09 -0.10 0.15 -0.04 1.46 1.37 2jnaA13 LYS 27 HG3 0.01 0.07 0.05 -0.04 1.46 1.55 2jnaA13 LYS 27 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2jnaA13 LYS 27 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 2jnaA13 LYS 27 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 2jnaA13 LYS 27 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.77 2jnaA13 GLN 28 H -0.09 0.03 0.06 -0.55 8.47 7.93 2jnaA13 GLN 28 HA -0.24 0.17 0.37 -0.75 4.36 3.91 2jnaA13 GLN 28 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.10 2jnaA13 GLN 28 HB3 -0.13 0.10 -0.01 -0.04 2.02 1.94 2jnaA13 GLN 28 HG2 -0.06 0.08 0.04 -0.04 2.40 2.42 2jnaA13 GLN 28 HG3 -0.14 0.08 0.05 -0.04 2.39 2.33 2jnaA13 GLN 28 HE21 -0.06 0.08 0.01 -0.04 6.97 6.97 2jnaA13 GLN 28 HE22 -0.03 0.03 0.04 -0.04 7.69 7.68 2jnaA13 GLU 29 H -0.07 0.03 -0.23 -0.55 8.60 7.79 2jnaA13 GLU 29 HA 0.27 0.15 0.45 -0.75 4.29 4.41 2jnaA13 GLU 29 HB2 -0.07 0.04 -0.06 -0.04 2.09 1.95 2jnaA13 GLU 29 HB3 0.15 0.08 0.00 -0.04 1.99 2.17 2jnaA13 GLU 29 HG2 -0.02 0.10 0.00 -0.04 2.34 2.39 2jnaA13 GLU 29 HG3 0.12 0.03 -0.02 -0.04 2.34 2.43 2jnaA13 ILE 30 H -0.16 0.05 -0.56 -0.55 8.25 7.04 2jnaA13 ILE 30 HA -0.16 -0.08 0.41 -0.75 4.18 3.59 2jnaA13 ILE 30 HB -0.19 0.17 0.17 -0.04 1.89 2.01 2jnaA13 ILE 30 HG12 -0.64 -0.05 -0.01 -0.04 1.49 0.75 2jnaA13 ILE 30 HG13 -0.37 -0.02 0.08 -0.04 1.21 0.87 2jnaA13 ILE 30 HG23 -0.18 0.02 -0.07 -0.04 0.93 0.66 2jnaA13 ILE 30 HD13 -0.49 -0.01 0.02 -0.04 0.88 0.36 2jnaA13 SER 31 H -0.15 0.49 -0.05 -0.55 8.46 8.20 2jnaA13 SER 31 HA -0.07 0.09 0.39 -0.75 4.49 4.14 2jnaA13 SER 31 HB2 -0.24 0.02 0.08 -0.04 3.95 3.77 2jnaA13 SER 31 HB3 -0.11 0.01 0.06 -0.04 3.93 3.86 2jnaA13 HIS 32 H -0.11 0.15 -0.47 -0.55 8.41 7.43 2jnaA13 HIS 32 HA -0.24 0.12 0.57 -0.75 4.63 4.32 2jnaA13 HIS 32 HB2 -0.34 -0.03 0.20 -0.04 3.26 3.05 2jnaA13 HIS 32 HB3 -1.01 -0.01 -0.03 -0.04 3.20 2.10 2jnaA13 HIS 32 HD2 -0.16 0.06 -0.07 -0.04 6.97 6.75 2jnaA13 HIS 32 HE1 -0.07 -0.04 -0.03 -0.04 7.75 7.57 2jnaA13 PHE 33 H 0.06 0.57 0.07 -0.55 8.34 8.49 2jnaA13 PHE 33 HA 0.01 0.15 0.48 -0.75 4.62 4.51 2jnaA13 PHE 33 HB2 -0.02 0.01 -0.01 -0.04 3.15 3.09 2jnaA13 PHE 33 HB3 -0.00 -0.00 0.02 -0.04 3.06 3.03 2jnaA13 PHE 33 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 2jnaA13 PHE 33 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 2jnaA13 PHE 33 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.21 2jnaA13 LYS 34 H 0.03 0.18 -0.22 -0.55 8.42 7.86 2jnaA13 LYS 34 HA -0.02 0.12 0.42 -0.75 4.32 4.09 2jnaA13 LYS 34 HB2 0.03 0.17 0.06 -0.04 1.87 2.09 2jnaA13 LYS 34 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2jnaA13 LYS 34 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 2jnaA13 LYS 34 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.41 2jnaA13 LYS 34 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.52 2jnaA13 LYS 34 HD3 -0.01 -0.11 -0.69 -0.04 1.68 0.83 2jnaA13 LYS 34 HE2 0.03 0.09 -0.28 -0.04 2.99 2.79 2jnaA13 LYS 34 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 2jnaA13 LEU 35 H -0.10 0.01 0.07 -0.55 8.37 7.80 2jnaA13 LEU 35 HA 0.01 0.14 0.22 -0.75 4.35 3.96 2jnaA13 LEU 35 HB2 -0.50 -0.02 -0.05 -0.04 1.64 1.03 2jnaA13 LEU 35 HB3 -0.08 -0.05 -0.09 -0.04 1.64 1.38 2jnaA13 LEU 35 HG -0.13 -0.00 -0.28 -0.04 1.64 1.18 2jnaA13 LEU 35 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.46 2jnaA13 LEU 35 HD23 0.04 0.00 -0.25 -0.04 0.89 0.65 2jnaA13 VAL 36 H 0.06 0.65 0.18 -0.55 8.24 8.57 2jnaA13 VAL 36 HA 0.07 0.14 0.74 -0.75 4.13 4.32 2jnaA13 VAL 36 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 2jnaA13 VAL 36 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 2jnaA13 VAL 36 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2jnaA13 LYS 37 H 0.14 0.24 0.14 -0.55 8.42 8.39 2jnaA13 LYS 37 HA 0.28 0.08 0.80 -0.75 4.32 4.73 2jnaA13 LYS 37 HB2 0.45 -0.02 -0.01 -0.04 1.87 2.25 2jnaA13 LYS 37 HB3 0.15 0.03 0.11 -0.04 1.79 2.03 2jnaA13 LYS 37 HG2 0.04 -0.01 -0.22 -0.04 1.46 1.23 2jnaA13 LYS 37 HG3 -0.07 0.18 0.10 -0.04 1.46 1.63 2jnaA13 LYS 37 HD2 -0.00 -0.06 -0.17 -0.04 1.69 1.42 2jnaA13 LYS 37 HD3 0.09 -0.03 -0.10 -0.04 1.68 1.60 2jnaA13 LYS 37 HE2 0.17 0.03 -0.04 -0.04 2.99 3.12 2jnaA13 LYS 37 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 2jnaA13 VAL 38 H 0.02 0.50 0.35 -0.55 8.24 8.56 2jnaA13 VAL 38 HA 0.02 0.16 0.75 -0.75 4.13 4.30 2jnaA13 VAL 38 HB -0.01 0.18 0.05 -0.04 2.12 2.31 2jnaA13 VAL 38 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2jnaA13 VAL 38 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 2jnaA13 GLY 39 H -0.03 0.18 0.17 -0.55 8.43 8.20 2jnaA13 GLY 39 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2jnaA13 GLY 39 HA3 -0.01 0.22 0.61 -0.51 4.01 4.32 2jnaA13 THR 40 H -0.01 0.22 0.16 -0.55 8.28 8.10 2jnaA13 THR 40 HA -0.04 0.03 1.10 -0.75 4.39 4.73 2jnaA13 THR 40 HB -0.00 0.01 0.09 -0.04 4.32 4.38 2jnaA13 THR 40 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.95 2jnaA13 ILE 41 H -0.01 0.57 0.40 -0.55 8.25 8.66 2jnaA13 ILE 41 HA -0.01 0.19 0.89 -0.75 4.18 4.50 2jnaA13 ILE 41 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 2jnaA13 ILE 41 HG12 0.00 0.07 0.00 -0.04 1.49 1.52 2jnaA13 ILE 41 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 2jnaA13 ILE 41 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.64 2jnaA13 ILE 41 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 2jnaA13 ASN 42 H -0.01 0.22 0.14 -0.55 8.53 8.34 2jnaA13 ASN 42 HA -0.01 0.20 1.07 -0.75 4.76 5.27 2jnaA13 ASN 42 HB2 -0.01 0.02 -0.18 -0.04 2.88 2.68 2jnaA13 ASN 42 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 2jnaA13 ASN 42 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.89 2jnaA13 ASN 42 HD22 -0.00 -0.01 -0.12 -0.04 7.74 7.57 2jnaA13 VAL 43 H -0.02 0.80 0.34 -0.55 8.24 8.82 2jnaA13 VAL 43 HA 0.02 0.12 0.89 -0.75 4.13 4.40 2jnaA13 VAL 43 HB -0.00 -0.12 0.34 -0.04 2.12 2.29 2jnaA13 VAL 43 HG13 0.17 0.03 -0.06 -0.04 0.97 1.07 2jnaA13 VAL 43 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2jnaA13 SER 44 H 0.02 0.24 -0.02 -0.55 8.46 8.15 2jnaA13 SER 44 HA 0.02 0.26 0.62 -0.75 4.49 4.64 2jnaA13 SER 44 HB2 0.00 -0.01 -0.27 -0.04 3.95 3.64 2jnaA13 SER 44 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2jnaA13 GLN 45 H 0.10 0.38 0.05 -0.55 8.47 8.45 2jnaA13 GLN 45 HA 0.03 0.20 0.97 -0.75 4.36 4.80 2jnaA13 GLN 45 HB2 0.09 -0.01 0.09 -0.04 2.15 2.27 2jnaA13 GLN 45 HB3 0.04 0.02 -0.09 -0.04 2.02 1.95 2jnaA13 GLN 45 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 2jnaA13 GLN 45 HG3 0.02 0.08 -0.00 -0.04 2.39 2.44 2jnaA13 GLN 45 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 2jnaA13 GLN 45 HE22 0.02 0.24 -0.46 -0.04 7.69 7.45 2jnaA13 SER 46 H 0.01 0.16 0.12 -0.55 8.46 8.22 2jnaA13 SER 46 HA 0.02 0.27 0.65 -0.75 4.49 4.67 2jnaA13 SER 46 HB2 0.00 -0.02 0.23 -0.04 3.95 4.12 2jnaA13 SER 46 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2jnaA13 GLY 47 H 0.04 0.57 0.42 -0.55 8.43 8.92 2jnaA13 GLY 47 HA2 0.01 0.05 0.35 -0.51 4.01 3.90 2jnaA13 GLY 47 HA3 0.00 0.19 0.91 -0.51 4.01 4.60 2jnaA13 GLY 48 H -0.01 0.19 0.07 -0.55 8.43 8.13 2jnaA13 GLY 48 HA2 -0.07 0.15 0.35 -0.51 4.01 3.93 2jnaA13 GLY 48 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 2jnaA13 GLN 49 H -0.02 0.63 -0.41 -0.55 8.47 8.13 2jnaA13 GLN 49 HA -0.02 0.13 0.56 -0.75 4.36 4.27 2jnaA13 GLN 49 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 2jnaA13 GLN 49 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.98 2jnaA13 GLN 49 HG2 0.00 0.01 -0.33 -0.04 2.40 2.04 2jnaA13 GLN 49 HG3 0.01 -0.03 -0.10 -0.04 2.39 2.23 2jnaA13 GLN 49 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jnaA13 GLN 49 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2jnaA13 ILE 50 H -0.11 0.19 -0.16 -0.55 8.25 7.62 2jnaA13 ILE 50 HA -0.10 0.06 0.79 -0.75 4.18 4.18 2jnaA13 ILE 50 HB -0.61 0.04 0.12 -0.04 1.89 1.40 2jnaA13 ILE 50 HG12 0.02 -0.05 -0.25 -0.04 1.49 1.16 2jnaA13 ILE 50 HG13 0.17 0.03 -0.08 -0.04 1.21 1.28 2jnaA13 ILE 50 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.57 2jnaA13 ILE 50 HD13 0.00 0.05 -0.20 -0.04 0.88 0.70 2jnaA13 SER 51 H -0.09 0.06 -0.01 -0.55 8.46 7.87 2jnaA13 SER 51 HA -0.13 0.23 0.83 -0.75 4.49 4.66 2jnaA13 SER 51 HB2 -0.06 0.02 0.01 -0.04 3.95 3.88 2jnaA13 SER 51 HB3 -0.07 0.13 -0.08 -0.04 3.93 3.88 2jnaA13 SER 52 H -0.06 -0.04 0.18 -0.55 8.46 7.99 2jnaA13 SER 52 HA -0.04 0.36 0.93 -0.75 4.49 4.99 2jnaA13 SER 52 HB2 -0.02 -0.12 0.09 -0.04 3.95 3.85 2jnaA13 SER 52 HB3 -0.02 0.07 0.14 -0.04 3.93 4.09 2jnaA13 PRO 53 HA 0.01 0.09 0.40 -0.51 4.44 4.42 2jnaA13 PRO 53 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 2jnaA13 PRO 53 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2jnaA13 PRO 53 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2jnaA13 PRO 53 HG3 0.00 0.12 0.09 -0.04 2.03 2.20 2jnaA13 PRO 53 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 2jnaA13 PRO 53 HD3 -0.01 0.22 0.17 -0.04 3.65 3.99 2jnaA13 SER 54 H -0.01 0.12 -0.33 -0.55 8.46 7.70 2jnaA13 SER 54 HA 0.00 0.11 0.38 -0.75 4.49 4.24 2jnaA13 SER 54 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2jnaA13 SER 54 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98 2jnaA13 ASP 55 H -0.02 0.30 -0.28 -0.55 8.40 7.85 2jnaA13 ASP 55 HA -0.02 0.09 0.31 -0.75 4.63 4.25 2jnaA13 ASP 55 HB2 -0.05 0.07 0.22 -0.04 2.71 2.91 2jnaA13 ASP 55 HB3 -0.04 0.18 0.15 -0.04 2.70 2.94 2jnaA13 LEU 56 H -0.01 0.26 -0.12 -0.55 8.37 7.95 2jnaA13 LEU 56 HA 0.01 0.04 0.25 -0.75 4.35 3.89 2jnaA13 LEU 56 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 2jnaA13 LEU 56 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 2jnaA13 LEU 56 HG 0.04 -0.01 -0.15 -0.04 1.64 1.48 2jnaA13 LEU 56 HD13 0.16 -0.00 -0.03 -0.04 0.93 1.02 2jnaA13 LEU 56 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 2jnaA13 ARG 57 H 0.01 0.33 -0.20 -0.55 8.46 8.05 2jnaA13 ARG 57 HA -0.07 0.02 0.34 -0.75 4.34 3.87 2jnaA13 ARG 57 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 2jnaA13 ARG 57 HB3 0.05 0.00 0.09 -0.04 1.80 1.90 2jnaA13 ARG 57 HG2 0.01 0.13 0.13 -0.04 1.67 1.90 2jnaA13 ARG 57 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 2jnaA13 ARG 57 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 2jnaA13 ARG 57 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2jnaA13 GLU 58 H -0.02 0.42 -0.18 -0.55 8.60 8.27 2jnaA13 GLU 58 HA -0.02 0.04 0.39 -0.75 4.29 3.94 2jnaA13 GLU 58 HB2 -0.02 0.06 0.18 -0.04 2.09 2.27 2jnaA13 GLU 58 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 2jnaA13 GLU 58 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2jnaA13 GLU 58 HG3 -0.01 0.26 0.15 -0.04 2.34 2.70 2jnaA13 LYS 59 H -0.04 0.74 0.05 -0.55 8.42 8.62 2jnaA13 LYS 59 HA -0.03 0.04 0.44 -0.75 4.32 4.02 2jnaA13 LYS 59 HB2 -0.03 0.11 0.11 -0.04 1.87 2.02 2jnaA13 LYS 59 HB3 -0.02 -0.04 -0.05 -0.04 1.79 1.64 2jnaA13 LYS 59 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2jnaA13 LYS 59 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2jnaA13 LYS 59 HD2 -0.02 -0.09 0.03 -0.04 1.69 1.58 2jnaA13 LYS 59 HD3 -0.02 0.12 0.09 -0.04 1.68 1.83 2jnaA13 LYS 59 HE2 -0.01 0.17 0.06 -0.04 2.99 3.16 2jnaA13 LYS 59 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2jnaA13 LEU 60 H -0.12 0.54 -0.20 -0.55 8.37 8.04 2jnaA13 LEU 60 HA -0.13 0.02 0.35 -0.75 4.35 3.83 2jnaA13 LEU 60 HB2 -0.46 0.14 0.10 -0.04 1.64 1.38 2jnaA13 LEU 60 HB3 -0.59 -0.08 -0.03 -0.04 1.64 0.90 2jnaA13 LEU 60 HG -0.14 0.07 0.03 -0.04 1.64 1.55 2jnaA13 LEU 60 HD13 -0.34 -0.03 -0.11 -0.04 0.93 0.41 2jnaA13 LEU 60 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 2jnaA13 SER 61 H -0.11 0.56 -0.17 -0.55 8.46 8.20 2jnaA13 SER 61 HA -0.05 0.02 0.51 -0.75 4.49 4.22 2jnaA13 SER 61 HB2 -0.03 0.11 0.19 -0.04 3.95 4.18 2jnaA13 SER 61 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 2jnaA13 GLU 62 H -0.04 0.44 -0.27 -0.55 8.60 8.18 2jnaA13 GLU 62 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2jnaA13 GLU 62 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 2jnaA13 GLU 62 HB3 -0.03 0.19 0.19 -0.04 1.99 2.31 2jnaA13 GLU 62 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 2jnaA13 GLU 62 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.07 2jnaA13 LEU 63 H -0.05 0.37 -0.16 -0.55 8.37 7.99 2jnaA13 LEU 63 HA -0.03 0.06 0.32 -0.75 4.35 3.95 2jnaA13 LEU 63 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.64 2jnaA13 LEU 63 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2jnaA13 LEU 63 HG -0.04 0.32 0.08 -0.04 1.64 1.96 2jnaA13 LEU 63 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.72 2jnaA13 LEU 63 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2jnaA13 ALA 64 H -0.05 0.76 -0.08 -0.55 8.40 8.47 2jnaA13 ALA 64 HA -0.02 -0.04 0.17 -0.75 4.34 3.69 2jnaA13 ALA 64 HB3 -0.00 -0.02 -0.09 -0.04 1.41 1.26 2jnaA13 ASP 65 H -0.02 0.43 -0.15 -0.55 8.40 8.11 2jnaA13 ASP 65 HA -0.03 0.42 0.36 -0.75 4.63 4.63 2jnaA13 ASP 65 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.80 2jnaA13 ASP 65 HB3 -0.02 0.05 0.11 -0.04 2.70 2.81 2jnaA13 ALA 66 H -0.02 0.33 -0.37 -0.55 8.40 7.79 2jnaA13 ALA 66 HA -0.01 0.03 0.40 -0.75 4.34 3.99 2jnaA13 ALA 66 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jnaA13 LYS 67 H -0.02 0.33 -0.55 -0.55 8.42 7.63 2jnaA13 LYS 67 HA -0.01 0.09 0.62 -0.75 4.32 4.27 2jnaA13 LYS 67 HB2 -0.02 0.14 0.06 -0.04 1.87 2.01 2jnaA13 LYS 67 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.65 2jnaA13 LYS 67 HG2 -0.02 0.21 -0.03 -0.04 1.46 1.58 2jnaA13 LYS 67 HG3 -0.02 -0.14 -0.13 -0.04 1.46 1.13 2jnaA13 LYS 67 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2jnaA13 LYS 67 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 2jnaA13 LYS 67 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2jnaA13 LYS 67 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2jnaA13 GLY 68 H -0.02 0.41 -0.50 -0.55 8.43 7.76 2jnaA13 GLY 68 HA2 -0.02 0.01 0.32 -0.51 4.01 3.80 2jnaA13 GLY 68 HA3 -0.02 0.12 0.76 -0.51 4.01 4.36 2jnaA13 GLY 69 H -0.03 0.11 -0.46 -0.55 8.43 7.50 2jnaA13 GLY 69 HA2 -0.07 0.05 0.35 -0.51 4.01 3.83 2jnaA13 GLY 69 HA3 -0.05 -0.09 0.00 -0.51 4.01 3.35 2jnaA13 LYS 70 H -0.23 0.53 0.25 -0.55 8.42 8.42 2jnaA13 LYS 70 HA -0.08 0.25 0.92 -0.75 4.32 4.66 2jnaA13 LYS 70 HB2 -0.59 -0.19 0.24 -0.04 1.87 1.29 2jnaA13 LYS 70 HB3 -0.14 -0.03 0.07 -0.04 1.79 1.65 2jnaA13 LYS 70 HG2 -0.17 0.05 -0.15 -0.04 1.46 1.14 2jnaA13 LYS 70 HG3 -0.23 -0.04 -0.00 -0.04 1.46 1.14 2jnaA13 LYS 70 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 2jnaA13 LYS 70 HD3 -0.07 -0.07 -0.00 -0.04 1.68 1.50 2jnaA13 LYS 70 HE2 -0.07 0.19 -0.20 -0.04 2.99 2.86 2jnaA13 LYS 70 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 2jnaA13 TYR 71 H -0.67 0.12 0.25 -0.55 8.29 7.44 2jnaA13 TYR 71 HA 0.16 0.19 0.68 -0.75 4.56 4.83 2jnaA13 TYR 71 HB2 0.09 0.03 0.19 -0.04 3.06 3.32 2jnaA13 TYR 71 HB3 0.08 -0.04 0.14 -0.04 2.98 3.12 2jnaA13 TYR 71 HD2 0.12 0.01 -0.03 -0.04 7.15 7.22 2jnaA13 TYR 71 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.84 2jnaA13 TYR 72 H 0.50 0.09 0.22 -0.55 8.29 8.55 2jnaA13 TYR 72 HA 0.04 0.35 0.99 -0.75 4.56 5.18 2jnaA13 TYR 72 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 2jnaA13 TYR 72 HB3 0.03 0.05 -0.10 -0.04 2.98 2.93 2jnaA13 TYR 72 HD2 0.05 -0.04 -0.04 -0.04 7.15 7.08 2jnaA13 TYR 72 HE2 0.04 0.01 -0.06 -0.04 6.85 6.79 2jnaA13 HIS 73 H 0.13 0.41 0.19 -0.55 8.41 8.59 2jnaA13 HIS 73 HA -0.17 0.15 0.78 -0.75 4.63 4.64 2jnaA13 HIS 73 HB2 0.31 0.03 -0.17 -0.04 3.26 3.39 2jnaA13 HIS 73 HB3 0.10 -0.08 0.14 -0.04 3.20 3.32 2jnaA13 HIS 73 HD2 -0.03 0.17 0.04 -0.04 6.97 7.10 2jnaA13 HIS 73 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 2jnaA13 ILE 74 H -0.30 0.15 0.08 -0.55 8.25 7.63 2jnaA13 ILE 74 HA -0.02 0.15 0.66 -0.75 4.18 4.22 2jnaA13 ILE 74 HB -0.12 0.01 0.08 -0.04 1.89 1.82 2jnaA13 ILE 74 HG12 0.15 0.02 -0.02 -0.04 1.49 1.60 2jnaA13 ILE 74 HG13 0.17 -0.05 -0.02 -0.04 1.21 1.27 2jnaA13 ILE 74 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.82 2jnaA13 ILE 74 HD13 -0.22 0.00 0.03 -0.04 0.88 0.65 2jnaA13 ILE 75 H -0.07 0.65 0.52 -0.55 8.25 8.81 2jnaA13 ILE 75 HA -0.14 0.16 0.85 -0.75 4.18 4.30 2jnaA13 ILE 75 HB -0.02 -0.02 0.14 -0.04 1.89 1.94 2jnaA13 ILE 75 HG12 -0.02 0.09 -0.04 -0.04 1.49 1.48 2jnaA13 ILE 75 HG13 -0.02 -0.00 -0.19 -0.04 1.21 0.96 2jnaA13 ILE 75 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 2jnaA13 ILE 75 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2jnaA13 ALA 76 H -0.05 0.19 0.34 -0.55 8.40 8.33 2jnaA13 ALA 76 HA -0.05 0.12 0.57 -0.75 4.34 4.22 2jnaA13 ALA 76 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.35 2jnaA13 ALA 77 H -0.06 0.30 0.19 -0.55 8.40 8.28 2jnaA13 ALA 77 HA -0.19 0.28 0.83 -0.75 4.34 4.51 2jnaA13 ALA 77 HB3 -0.08 0.01 -0.00 -0.04 1.41 1.29 2jnaA13 ARG 78 H -0.32 0.75 0.33 -0.55 8.46 8.68 2jnaA13 ARG 78 HA -0.05 0.04 0.56 -0.75 4.34 4.14 2jnaA13 ARG 78 HB2 -0.06 0.03 0.01 -0.04 1.90 1.84 2jnaA13 ARG 78 HB3 -0.08 0.11 -0.16 -0.04 1.80 1.64 2jnaA13 ARG 78 HG2 -0.12 0.01 -0.03 -0.04 1.67 1.50 2jnaA13 ARG 78 HG3 -0.07 -0.03 -0.16 -0.04 1.67 1.36 2jnaA13 ARG 78 HD2 -0.17 -0.00 -0.07 -0.04 3.22 2.94 2jnaA13 ARG 78 HD3 -0.14 0.03 -0.08 -0.04 3.22 2.99 2jnaA13 GLU 79 H 0.03 0.16 0.12 -0.55 8.60 8.36 2jnaA13 GLU 79 HA 0.12 0.09 0.82 -0.75 4.29 4.56 2jnaA13 GLU 79 HB2 0.08 -0.02 0.23 -0.04 2.09 2.35 2jnaA13 GLU 79 HB3 0.12 0.11 0.03 -0.04 1.99 2.22 2jnaA13 GLU 79 HG2 0.16 0.04 0.02 -0.04 2.34 2.52 2jnaA13 GLU 79 HG3 0.33 -0.03 -0.02 -0.04 2.34 2.57 2jnaA13 HIS 80 H 0.11 0.58 0.25 -0.55 8.41 8.80 2jnaA13 HIS 80 HA -0.00 0.08 0.66 -0.75 4.63 4.61 2jnaA13 HIS 80 HB2 -0.04 -0.03 0.06 -0.04 3.26 3.22 2jnaA13 HIS 80 HB3 -0.02 0.10 0.27 -0.04 3.20 3.51 2jnaA13 HIS 80 HD2 -0.00 0.01 -0.11 -0.04 6.97 6.82 2jnaA13 HIS 80 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 2jnaA13 GLY 81 H 0.12 0.35 -0.01 -0.55 8.43 8.34 2jnaA13 GLY 81 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 2jnaA13 GLY 81 HA3 0.01 0.11 0.53 -0.51 4.01 4.14 2jnaA13 PRO 82 HA 0.02 0.10 0.55 -0.51 4.44 4.60 2jnaA13 PRO 82 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.27 2jnaA13 PRO 82 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2jnaA13 PRO 82 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2jnaA13 PRO 82 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 2jnaA13 PRO 82 HD2 -0.08 0.27 0.31 -0.04 3.68 4.14 2jnaA13 PRO 82 HD3 -0.02 0.07 0.20 -0.04 3.65 3.85 2jnaA13 ASN 83 H -0.01 0.46 -0.48 -0.55 8.53 7.96 2jnaA13 ASN 83 HA 0.04 0.29 0.78 -0.75 4.76 5.12 2jnaA13 ASN 83 HB2 -0.09 0.13 0.16 -0.04 2.88 3.03 2jnaA13 ASN 83 HB3 -0.01 -0.04 -0.17 -0.04 2.79 2.53 2jnaA13 ASN 83 HD21 -0.21 0.21 0.09 -0.04 7.03 7.09 2jnaA13 ASN 83 HD22 -0.11 -0.03 -0.04 -0.04 7.74 7.52 2jnaA13 PHE 84 H 0.18 0.52 0.22 -0.55 8.34 8.71 2jnaA13 PHE 84 HA 0.03 0.05 0.83 -0.75 4.62 4.78 2jnaA13 PHE 84 HB2 0.01 0.04 0.09 -0.04 3.15 3.25 2jnaA13 PHE 84 HB3 0.01 -0.05 0.24 -0.04 3.06 3.22 2jnaA13 PHE 84 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.13 2jnaA13 PHE 84 HE2 0.01 -0.04 -0.12 -0.04 7.38 7.20 2jnaA13 PHE 84 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.16 2jnaA13 GLU 85 H -0.24 0.56 0.40 -0.55 8.60 8.78 2jnaA13 GLU 85 HA -0.12 0.66 1.14 -0.75 4.29 5.21 2jnaA13 GLU 85 HB2 -0.07 -0.02 0.19 -0.04 2.09 2.15 2jnaA13 GLU 85 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.86 2jnaA13 GLU 85 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 2jnaA13 GLU 85 HG3 0.08 0.11 -0.05 -0.04 2.34 2.44 2jnaA13 ALA 86 H -0.14 0.69 0.41 -0.55 8.40 8.82 2jnaA13 ALA 86 HA -0.18 0.19 1.04 -0.75 4.34 4.64 2jnaA13 ALA 86 HB3 -0.12 -0.02 0.05 -0.04 1.41 1.29 2jnaA13 VAL 87 H -0.06 0.79 0.31 -0.55 8.24 8.74 2jnaA13 VAL 87 HA -0.01 0.22 1.01 -0.75 4.13 4.59 2jnaA13 VAL 87 HB -0.03 -0.09 0.14 -0.04 2.12 2.10 2jnaA13 VAL 87 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 2jnaA13 VAL 87 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2jnaA13 ALA 88 H 0.02 0.67 0.33 -0.55 8.40 8.87 2jnaA13 ALA 88 HA 0.04 0.29 0.90 -0.75 4.34 4.82 2jnaA13 ALA 88 HB3 0.24 -0.04 -0.18 -0.04 1.41 1.39 2jnaA13 GLU 89 H 0.03 0.54 0.29 -0.55 8.60 8.92 2jnaA13 GLU 89 HA -0.07 0.09 1.05 -0.75 4.29 4.61 2jnaA13 GLU 89 HB2 -0.23 -0.02 0.04 -0.04 2.09 1.84 2jnaA13 GLU 89 HB3 -0.22 0.06 0.02 -0.04 1.99 1.82 2jnaA13 GLU 89 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.18 2jnaA13 GLU 89 HG3 0.06 0.05 0.00 -0.04 2.34 2.41 2jnaA13 VAL 90 H -0.18 0.81 0.44 -0.55 8.24 8.76 2jnaA13 VAL 90 HA -0.10 0.23 1.04 -0.75 4.13 4.55 2jnaA13 VAL 90 HB -0.06 -0.01 0.05 -0.04 2.12 2.06 2jnaA13 VAL 90 HG13 -0.01 0.06 -0.25 -0.04 0.97 0.72 2jnaA13 VAL 90 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 2jnaA13 TYR 91 H 0.05 0.63 0.31 -0.55 8.29 8.73 2jnaA13 TYR 91 HA 0.04 0.23 1.09 -0.75 4.56 5.16 2jnaA13 TYR 91 HB2 0.43 -0.04 0.03 -0.04 3.06 3.44 2jnaA13 TYR 91 HB3 0.15 -0.02 -0.04 -0.04 2.98 3.03 2jnaA13 TYR 91 HD2 0.12 0.02 -0.28 -0.04 7.15 6.97 2jnaA13 TYR 91 HE2 -0.04 0.03 -0.15 -0.04 6.85 6.65 2jnaA13 ASN 92 H 0.13 0.99 0.34 -0.55 8.53 9.45 2jnaA13 ASN 92 HA -0.11 0.07 0.80 -0.75 4.76 4.77 2jnaA13 ASN 92 HB2 0.00 -0.02 -0.04 -0.04 2.88 2.78 2jnaA13 ASN 92 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 2jnaA13 ASN 92 HD21 -0.04 -0.02 -0.29 -0.04 7.03 6.64 2jnaA13 ASN 92 HD22 -0.03 0.01 0.04 -0.04 7.74 7.71 2jnaA13 ASP 93 H 0.03 -0.04 -0.34 -0.55 8.40 7.50 2jnaA13 ASP 93 HA 0.19 -0.02 0.26 -0.75 4.63 4.31 2jnaA13 ASP 93 HB2 -0.07 -0.02 -0.15 -0.04 2.71 2.44 2jnaA13 ASP 93 HB3 -0.02 0.30 0.37 -0.04 2.70 3.31 2jnaA13 ALA 94 H 0.01 0.11 0.16 -0.55 8.40 8.13 2jnaA13 ALA 94 HA 0.02 0.23 0.89 -0.75 4.34 4.73 2jnaA13 ALA 94 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2jnaA13 THR 95 H -0.01 0.20 0.09 -0.55 8.28 8.02 2jnaA13 THR 95 HA -0.00 0.14 0.60 -0.75 4.39 4.37 2jnaA13 THR 95 HB -0.01 0.08 -0.22 -0.04 4.32 4.14 2jnaA13 THR 95 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.94 2jnaA13 LYS 96 H -0.01 0.14 0.16 -0.55 8.42 8.15 2jnaA13 LYS 96 HA -0.03 0.23 0.97 -0.75 4.32 4.74 2jnaA13 LYS 96 HB2 -0.03 0.04 0.12 -0.04 1.87 1.97 2jnaA13 LYS 96 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 2jnaA13 LYS 96 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 2jnaA13 LYS 96 HG3 -0.02 0.06 -0.09 -0.04 1.46 1.37 2jnaA13 LYS 96 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2jnaA13 LYS 96 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 2jnaA13 LYS 96 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2jnaA13 LYS 96 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 2jnaA13 LEU 97 H -0.04 0.14 0.16 -0.55 8.37 8.08 2jnaA13 LEU 97 HA -0.04 0.03 0.50 -0.75 4.35 4.08 2jnaA13 LEU 97 HB2 -0.07 0.05 0.08 -0.04 1.64 1.67 2jnaA13 LEU 97 HB3 -0.05 0.00 0.12 -0.04 1.64 1.67 2jnaA13 LEU 97 HG -0.05 -0.04 0.17 -0.04 1.64 1.67 2jnaA13 LEU 97 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.71 2jnaA13 LEU 97 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 2jnaA13 GLU 98 H -0.04 0.10 0.17 -0.55 8.60 8.29 2jnaA13 GLU 98 HA -0.16 0.23 0.77 -0.75 4.29 4.38 2jnaA13 GLU 98 HB2 -0.01 -0.16 0.13 -0.04 2.09 2.01 2jnaA13 GLU 98 HB3 -0.02 0.13 -0.09 -0.04 1.99 1.98 2jnaA13 GLU 98 HG2 0.02 0.05 -0.05 -0.04 2.34 2.31 2jnaA13 GLU 98 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2jnaA13 HIS 99 H 0.01 0.19 0.07 -0.55 8.41 8.13 2jnaA13 HIS 99 HA 0.01 0.18 0.65 -0.75 4.63 4.72 2jnaA13 HIS 99 HB2 -0.05 0.00 0.20 -0.04 3.26 3.37 2jnaA13 HIS 99 HB3 -0.01 0.00 0.01 -0.04 3.20 3.17 2jnaA13 HIS 99 HD2 0.03 0.02 -0.05 -0.04 6.97 6.92 2jnaA13 HIS 99 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 2jnaA13 HIS 100 H 0.14 0.33 0.08 -0.55 8.41 8.42 2jnaA13 HIS 100 HA -0.13 0.10 0.79 -0.75 4.63 4.64 2jnaA13 HIS 100 HB2 -0.03 0.03 0.14 -0.04 3.26 3.36 2jnaA13 HIS 100 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.13 2jnaA13 HIS 100 HD2 -0.05 -0.01 -0.04 -0.04 6.97 6.83 2jnaA13 HIS 100 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.65 2jnaA13 HIS 101 H -0.32 0.21 0.11 -0.55 8.41 7.86 2jnaA13 HIS 101 HA 0.04 0.03 0.25 -0.75 4.63 4.20 2jnaA13 HIS 101 HB2 0.03 -0.01 0.17 -0.04 3.26 3.41 2jnaA13 HIS 101 HB3 0.02 -0.01 0.00 -0.04 3.20 3.17 2jnaA13 HIS 101 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.82 2jnaA13 HIS 101 HE1 -0.01 -0.00 0.05 -0.04 7.75 7.74 2jnaA13 HIS 102 H 0.01 0.32 0.23 -0.55 8.41 8.42 2jnaA13 HIS 102 HA 0.11 0.05 0.54 -0.75 4.63 4.58 2jnaA13 HIS 102 HB2 0.06 -0.28 0.07 -0.04 3.26 3.07 2jnaA13 HIS 102 HB3 0.08 0.18 -0.20 -0.04 3.20 3.22 2jnaA13 HIS 102 HD2 -0.01 -0.30 -0.15 -0.04 6.97 6.47 2jnaA13 HIS 102 HE1 0.02 0.03 0.04 -0.04 7.75 7.80 2jnaA13 HIS 103 H 0.26 0.12 0.13 -0.55 8.41 8.38 2jnaA13 HIS 103 HA -0.04 0.28 0.78 -0.75 4.63 4.89 2jnaA13 HIS 103 HB2 0.05 -0.05 0.07 -0.04 3.26 3.30 2jnaA13 HIS 103 HB3 0.03 0.07 0.08 -0.04 3.20 3.33 2jnaA13 HIS 103 HD2 0.04 -0.04 -0.06 -0.04 6.97 6.87 2jnaA13 HIS 103 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 2jnaA13 HIS 104 H 0.23 -0.02 -0.06 -0.55 8.41 8.02 2jnaA13 HIS 104 HA 0.13 0.15 0.05 -0.75 4.63 4.20 2jnaA13 HIS 104 HB2 0.07 0.27 0.10 -0.04 3.26 3.67 2jnaA13 HIS 104 HB3 0.08 -0.05 -0.07 -0.04 3.20 3.11 2jnaA13 HIS 104 HD2 0.05 0.04 0.05 -0.04 6.97 7.06 2jnaA13 HIS 104 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74