============================================================================= 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 -22.257 -3.099 17.510 -99.200 -91.000 HIS 32 0.900 -27.820 -27.382 26.233 -99.200 -91.000 PHE 33 1.000 -23.994 -25.289 22.994 -99.200 -91.000 TYR 71 0.840 -13.532 -22.309 25.750 -99.200 -91.000 TYR 72 0.840 -8.818 -17.706 31.499 -99.200 -91.000 HIS 73 0.900 -15.626 -24.182 34.036 -99.200 -91.000 HIS 80 0.900 -1.376 -21.987 51.113 -99.200 -91.000 PHE 84 1.000 -4.696 -15.281 42.999 -99.200 -91.000 TYR 91 0.840 -13.515 -27.435 29.548 -99.200 -91.000 HIS 99 0.900 -4.479 -26.396 18.746 -99.200 -91.000 HIS 100 0.900 -1.127 -31.777 13.069 -99.200 -91.000 HIS 101 0.900 3.135 -35.049 17.949 -99.200 -91.000 HIS 102 0.900 -0.360 -31.731 22.157 -99.200 -91.000 HIS 103 0.900 -1.362 -40.495 21.827 -99.200 -91.000 HIS 104 0.900 -7.560 -38.234 25.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnaA12 MET 1 HA -0.02 -0.06 0.17 -0.75 4.52 3.86 2jnaA12 MET 1 HB2 -0.01 -0.01 -0.08 -0.04 2.15 2.01 2jnaA12 MET 1 HB3 -0.01 -0.00 -0.08 -0.04 2.03 1.90 2jnaA12 MET 1 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.57 2jnaA12 MET 1 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.53 2jnaA12 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 2jnaA12 LYS 2 H -0.02 0.10 0.03 -0.55 8.42 7.97 2jnaA12 LYS 2 HA -0.02 0.12 0.64 -0.75 4.32 4.30 2jnaA12 LYS 2 HB2 -0.03 -0.02 0.17 -0.04 1.87 1.95 2jnaA12 LYS 2 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 2jnaA12 LYS 2 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2jnaA12 LYS 2 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 2jnaA12 LYS 2 HD2 -0.05 0.05 -0.12 -0.04 1.69 1.54 2jnaA12 LYS 2 HD3 -0.08 -0.00 -0.02 -0.04 1.68 1.54 2jnaA12 LYS 2 HE2 -0.19 -0.00 -0.01 -0.04 2.99 2.74 2jnaA12 LYS 2 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2jnaA12 LYS 3 H -0.01 0.42 0.16 -0.55 8.42 8.44 2jnaA12 LYS 3 HA -0.00 0.13 0.94 -0.75 4.32 4.63 2jnaA12 LYS 3 HB2 -0.01 -0.00 -0.15 -0.04 1.87 1.67 2jnaA12 LYS 3 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 2jnaA12 LYS 3 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.13 2jnaA12 LYS 3 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.41 2jnaA12 LYS 3 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 2jnaA12 LYS 3 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.56 2jnaA12 LYS 3 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2jnaA12 LYS 3 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2jnaA12 ARG 4 H -0.00 0.20 0.11 -0.55 8.46 8.22 2jnaA12 ARG 4 HA 0.00 0.20 0.93 -0.75 4.34 4.71 2jnaA12 ARG 4 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.82 2jnaA12 ARG 4 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 2jnaA12 ARG 4 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2jnaA12 ARG 4 HG3 0.01 0.06 -0.09 -0.04 1.67 1.60 2jnaA12 ARG 4 HD2 0.01 0.01 -0.20 -0.04 3.22 3.01 2jnaA12 ARG 4 HD3 0.00 -0.18 -0.71 -0.04 3.22 2.29 2jnaA12 ILE 5 H 0.00 0.14 0.13 -0.55 8.25 7.96 2jnaA12 ILE 5 HA -0.00 0.10 0.77 -0.75 4.18 4.30 2jnaA12 ILE 5 HB 0.00 -0.02 0.11 -0.04 1.89 1.93 2jnaA12 ILE 5 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 2jnaA12 ILE 5 HG13 0.00 0.03 -0.04 -0.04 1.21 1.16 2jnaA12 ILE 5 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.87 2jnaA12 ILE 5 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 2jnaA12 ILE 6 H -0.00 0.11 0.16 -0.55 8.25 7.98 2jnaA12 ILE 6 HA -0.00 0.08 0.46 -0.75 4.18 3.97 2jnaA12 ILE 6 HB -0.00 -0.01 -0.01 -0.04 1.89 1.83 2jnaA12 ILE 6 HG12 -0.00 0.02 0.05 -0.04 1.49 1.52 2jnaA12 ILE 6 HG13 -0.00 -0.02 0.18 -0.04 1.21 1.33 2jnaA12 ILE 6 HG23 -0.00 0.02 0.02 -0.04 0.93 0.92 2jnaA12 ILE 6 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 2jnaA12 ALA 7 H -0.00 0.23 0.18 -0.55 8.40 8.26 2jnaA12 ALA 7 HA -0.00 0.03 0.40 -0.75 4.34 4.01 2jnaA12 ALA 7 HB3 -0.00 0.06 -0.08 -0.04 1.41 1.35 2jnaA12 ALA 8 H -0.00 0.17 0.07 -0.55 8.40 8.09 2jnaA12 ALA 8 HA -0.00 0.10 0.59 -0.75 4.34 4.27 2jnaA12 ALA 8 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2jnaA12 ALA 9 H -0.00 0.34 0.19 -0.55 8.40 8.39 2jnaA12 ALA 9 HA -0.00 0.13 0.78 -0.75 4.34 4.50 2jnaA12 ALA 9 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2jnaA12 LEU 10 H -0.00 0.28 0.04 -0.55 8.37 8.14 2jnaA12 LEU 10 HA -0.00 0.18 0.94 -0.75 4.35 4.72 2jnaA12 LEU 10 HB2 -0.00 -0.00 -0.08 -0.04 1.64 1.51 2jnaA12 LEU 10 HB3 -0.00 0.01 0.15 -0.04 1.64 1.76 2jnaA12 LEU 10 HG -0.00 -0.02 -0.20 -0.04 1.64 1.38 2jnaA12 LEU 10 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2jnaA12 LEU 10 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2jnaA12 LEU 11 H -0.00 0.34 0.05 -0.55 8.37 8.21 2jnaA12 LEU 11 HA -0.00 0.10 0.56 -0.75 4.35 4.26 2jnaA12 LEU 11 HB2 -0.00 0.02 -0.35 -0.04 1.64 1.26 2jnaA12 LEU 11 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 2jnaA12 LEU 11 HG -0.00 -0.00 -0.06 -0.04 1.64 1.54 2jnaA12 LEU 11 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.66 2jnaA12 LEU 11 HD23 -0.00 0.01 0.08 -0.04 0.89 0.93 2jnaA12 ALA 12 H -0.01 0.23 0.04 -0.55 8.40 8.12 2jnaA12 ALA 12 HA -0.01 0.15 0.77 -0.75 4.34 4.50 2jnaA12 ALA 12 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2jnaA12 THR 13 H -0.01 0.20 0.00 -0.55 8.28 7.92 2jnaA12 THR 13 HA -0.02 0.14 0.70 -0.75 4.39 4.46 2jnaA12 THR 13 HB -0.01 0.01 0.18 -0.04 4.32 4.46 2jnaA12 THR 13 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2jnaA12 VAL 14 H -0.03 0.33 0.05 -0.55 8.24 8.04 2jnaA12 VAL 14 HA -0.06 0.12 0.88 -0.75 4.13 4.32 2jnaA12 VAL 14 HB -0.05 0.00 0.04 -0.04 2.12 2.07 2jnaA12 VAL 14 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 2jnaA12 VAL 14 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 2jnaA12 ALA 15 H -0.12 0.17 -0.13 -0.55 8.40 7.77 2jnaA12 ALA 15 HA -0.23 0.15 0.41 -0.75 4.34 3.91 2jnaA12 ALA 15 HB3 -0.22 0.04 0.04 -0.04 1.41 1.22 2jnaA12 SER 16 H -0.20 0.17 0.02 -0.55 8.46 7.91 2jnaA12 SER 16 HA -0.16 -0.02 0.38 -0.75 4.49 3.94 2jnaA12 SER 16 HB2 -0.08 0.01 0.11 -0.04 3.95 3.94 2jnaA12 SER 16 HB3 -0.09 0.07 0.14 -0.04 3.93 4.00 2jnaA12 PHE 17 H -0.08 0.14 0.33 -0.55 8.34 8.18 2jnaA12 PHE 17 HA -0.00 0.22 0.80 -0.75 4.62 4.88 2jnaA12 PHE 17 HB2 -0.00 -0.09 0.13 -0.04 3.15 3.15 2jnaA12 PHE 17 HB3 -0.00 0.04 0.09 -0.04 3.06 3.14 2jnaA12 PHE 17 HD2 -0.00 -0.03 0.06 -0.04 7.28 7.26 2jnaA12 PHE 17 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 2jnaA12 PHE 17 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.25 2jnaA12 SER 18 H 0.08 -0.03 0.07 -0.55 8.46 8.04 2jnaA12 SER 18 HA 0.04 0.00 0.24 -0.75 4.49 4.02 2jnaA12 SER 18 HB2 0.04 0.25 -0.03 -0.04 3.95 4.16 2jnaA12 SER 18 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 2jnaA12 THR 19 H 0.12 -0.03 -0.26 -0.55 8.28 7.56 2jnaA12 THR 19 HA 0.04 0.19 0.83 -0.75 4.39 4.69 2jnaA12 THR 19 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 2jnaA12 THR 19 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 2jnaA12 LEU 20 H 0.02 0.20 0.13 -0.55 8.37 8.17 2jnaA12 LEU 20 HA 0.02 0.02 0.50 -0.75 4.35 4.14 2jnaA12 LEU 20 HB2 0.02 0.02 0.11 -0.04 1.64 1.74 2jnaA12 LEU 20 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 2jnaA12 LEU 20 HG 0.02 0.02 -0.03 -0.04 1.64 1.62 2jnaA12 LEU 20 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.78 2jnaA12 LEU 20 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2jnaA12 ALA 21 H 0.01 0.10 0.18 -0.55 8.40 8.15 2jnaA12 ALA 21 HA 0.01 0.22 0.93 -0.75 4.34 4.74 2jnaA12 ALA 21 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 2jnaA12 ALA 22 H 0.00 0.14 0.23 -0.55 8.40 8.23 2jnaA12 ALA 22 HA 0.01 0.22 0.73 -0.75 4.34 4.55 2jnaA12 ALA 22 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 2jnaA12 GLU 23 H -0.03 0.21 0.15 -0.55 8.60 8.38 2jnaA12 GLU 23 HA -0.05 0.02 0.55 -0.75 4.29 4.05 2jnaA12 GLU 23 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.02 2jnaA12 GLU 23 HB3 -0.01 0.20 -0.07 -0.04 1.99 2.08 2jnaA12 GLU 23 HG2 0.03 -0.10 -0.16 -0.04 2.34 2.06 2jnaA12 GLU 23 HG3 0.06 0.10 -0.03 -0.04 2.34 2.43 2jnaA12 GLN 24 H -0.12 0.27 0.18 -0.55 8.47 8.25 2jnaA12 GLN 24 HA -0.11 -0.00 0.31 -0.75 4.36 3.80 2jnaA12 GLN 24 HB2 -0.23 0.23 0.31 -0.04 2.15 2.41 2jnaA12 GLN 24 HB3 -0.11 -0.06 -0.08 -0.04 2.02 1.74 2jnaA12 GLN 24 HG2 -0.02 -0.20 0.09 -0.04 2.40 2.23 2jnaA12 GLN 24 HG3 -0.19 0.24 0.21 -0.04 2.39 2.60 2jnaA12 GLN 24 HE21 0.08 -0.07 -0.00 -0.04 6.97 6.94 2jnaA12 GLN 24 HE22 0.09 0.01 0.25 -0.04 7.69 8.00 2jnaA12 VAL 25 H -0.26 0.17 0.08 -0.55 8.24 7.67 2jnaA12 VAL 25 HA -0.20 0.18 0.96 -0.75 4.13 4.31 2jnaA12 VAL 25 HB -0.28 -0.06 0.01 -0.04 2.12 1.74 2jnaA12 VAL 25 HG13 -0.71 0.02 -0.16 -0.04 0.97 0.07 2jnaA12 VAL 25 HG23 -0.39 0.03 -0.11 -0.04 0.95 0.43 2jnaA12 SER 26 H -0.09 0.07 0.10 -0.55 8.46 8.00 2jnaA12 SER 26 HA 0.16 0.28 0.68 -0.75 4.49 4.85 2jnaA12 SER 26 HB2 0.06 -0.12 0.25 -0.04 3.95 4.10 2jnaA12 SER 26 HB3 0.02 0.13 0.09 -0.04 3.93 4.13 2jnaA12 LYS 27 H 0.09 0.19 0.17 -0.55 8.42 8.32 2jnaA12 LYS 27 HA -0.15 0.17 0.49 -0.75 4.32 4.07 2jnaA12 LYS 27 HB2 0.18 0.06 0.12 -0.04 1.87 2.19 2jnaA12 LYS 27 HB3 0.06 0.02 0.10 -0.04 1.79 1.93 2jnaA12 LYS 27 HG2 0.08 0.01 0.06 -0.04 1.46 1.56 2jnaA12 LYS 27 HG3 0.09 0.06 0.02 -0.04 1.46 1.60 2jnaA12 LYS 27 HD2 0.03 0.03 -0.12 -0.04 1.69 1.59 2jnaA12 LYS 27 HD3 0.01 -0.10 -0.15 -0.04 1.68 1.40 2jnaA12 LYS 27 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 2jnaA12 LYS 27 HE3 0.04 0.04 -0.01 -0.04 2.99 3.02 2jnaA12 GLN 28 H 0.01 0.04 -0.02 -0.55 8.47 7.95 2jnaA12 GLN 28 HA 0.03 0.16 0.22 -0.75 4.36 4.01 2jnaA12 GLN 28 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 2jnaA12 GLN 28 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 2jnaA12 GLN 28 HG2 0.01 0.10 0.04 -0.04 2.40 2.51 2jnaA12 GLN 28 HG3 0.02 0.06 0.05 -0.04 2.39 2.48 2jnaA12 GLN 28 HE21 0.00 0.09 0.05 -0.04 6.97 7.06 2jnaA12 GLN 28 HE22 0.01 -0.00 0.07 -0.04 7.69 7.73 2jnaA12 GLU 29 H -0.00 0.04 -0.21 -0.55 8.60 7.88 2jnaA12 GLU 29 HA 0.23 0.16 0.35 -0.75 4.29 4.27 2jnaA12 GLU 29 HB2 0.17 0.09 -0.01 -0.04 2.09 2.29 2jnaA12 GLU 29 HB3 0.09 0.04 0.03 -0.04 1.99 2.11 2jnaA12 GLU 29 HG2 -0.11 0.08 -0.16 -0.04 2.34 2.10 2jnaA12 GLU 29 HG3 -0.16 0.07 -0.06 -0.04 2.34 2.15 2jnaA12 ILE 30 H -0.08 0.16 -0.41 -0.55 8.25 7.37 2jnaA12 ILE 30 HA -0.06 0.01 0.40 -0.75 4.18 3.77 2jnaA12 ILE 30 HB -0.22 0.14 0.10 -0.04 1.89 1.87 2jnaA12 ILE 30 HG12 -0.52 -0.10 -0.07 -0.04 1.49 0.76 2jnaA12 ILE 30 HG13 -0.36 0.15 -0.01 -0.04 1.21 0.94 2jnaA12 ILE 30 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.58 2jnaA12 ILE 30 HD13 -1.07 -0.01 -0.10 -0.04 0.88 -0.34 2jnaA12 SER 31 H -0.01 0.42 -0.18 -0.55 8.46 8.15 2jnaA12 SER 31 HA 0.01 0.08 0.53 -0.75 4.49 4.36 2jnaA12 SER 31 HB2 0.02 0.10 0.09 -0.04 3.95 4.11 2jnaA12 SER 31 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2jnaA12 HIS 32 H 0.11 0.17 -0.26 -0.55 8.41 7.89 2jnaA12 HIS 32 HA -0.12 0.10 0.35 -0.75 4.63 4.21 2jnaA12 HIS 32 HB2 -0.08 0.16 0.10 -0.04 3.26 3.40 2jnaA12 HIS 32 HB3 -0.23 -0.06 0.04 -0.04 3.20 2.90 2jnaA12 HIS 32 HD2 -0.09 -0.02 -0.02 -0.04 6.97 6.79 2jnaA12 HIS 32 HE1 -0.24 -0.00 -0.01 -0.04 7.75 7.45 2jnaA12 PHE 33 H 0.23 0.56 -0.07 -0.55 8.34 8.52 2jnaA12 PHE 33 HA 0.07 0.18 0.80 -0.75 4.62 4.92 2jnaA12 PHE 33 HB2 0.01 0.04 -0.02 -0.04 3.15 3.13 2jnaA12 PHE 33 HB3 0.02 -0.00 -0.00 -0.04 3.06 3.04 2jnaA12 PHE 33 HD2 0.00 0.03 0.03 -0.04 7.28 7.31 2jnaA12 PHE 33 HE2 -0.07 -0.04 -0.03 -0.04 7.38 7.20 2jnaA12 PHE 33 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.14 2jnaA12 LYS 34 H 0.10 0.07 -0.43 -0.55 8.42 7.62 2jnaA12 LYS 34 HA 0.07 0.12 0.42 -0.75 4.32 4.18 2jnaA12 LYS 34 HB2 0.07 0.16 0.07 -0.04 1.87 2.13 2jnaA12 LYS 34 HB3 0.06 -0.07 0.07 -0.04 1.79 1.81 2jnaA12 LYS 34 HG2 0.01 0.05 -0.33 -0.04 1.46 1.14 2jnaA12 LYS 34 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.31 2jnaA12 LYS 34 HD2 0.03 0.07 0.11 -0.04 1.69 1.85 2jnaA12 LYS 34 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2jnaA12 LYS 34 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 2jnaA12 LYS 34 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 2jnaA12 LEU 35 H 0.09 0.25 0.15 -0.55 8.37 8.32 2jnaA12 LEU 35 HA 0.13 0.21 0.64 -0.75 4.35 4.58 2jnaA12 LEU 35 HB2 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jnaA12 LEU 35 HB3 0.23 -0.16 -0.03 -0.04 1.64 1.64 2jnaA12 LEU 35 HG 0.06 0.06 -0.18 -0.04 1.64 1.54 2jnaA12 LEU 35 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2jnaA12 LEU 35 HD23 0.07 0.03 -0.25 -0.04 0.89 0.70 2jnaA12 VAL 36 H 0.17 -0.00 0.13 -0.55 8.24 7.99 2jnaA12 VAL 36 HA 0.12 0.19 0.60 -0.75 4.13 4.28 2jnaA12 VAL 36 HB 0.07 -0.19 0.11 -0.04 2.12 2.07 2jnaA12 VAL 36 HG13 0.03 0.03 -0.19 -0.04 0.97 0.80 2jnaA12 VAL 36 HG23 0.06 0.05 -0.02 -0.04 0.95 1.00 2jnaA12 LYS 37 H 0.05 0.25 0.21 -0.55 8.42 8.38 2jnaA12 LYS 37 HA -0.69 0.14 0.81 -0.75 4.32 3.82 2jnaA12 LYS 37 HB2 -0.23 0.04 0.11 -0.04 1.87 1.75 2jnaA12 LYS 37 HB3 -0.08 0.01 0.23 -0.04 1.79 1.90 2jnaA12 LYS 37 HG2 -0.20 -0.20 -0.06 -0.04 1.46 0.96 2jnaA12 LYS 37 HG3 -0.57 0.09 0.10 -0.04 1.46 1.04 2jnaA12 LYS 37 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2jnaA12 LYS 37 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 2jnaA12 LYS 37 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2jnaA12 LYS 37 HE3 -0.06 -0.09 -0.09 -0.04 2.99 2.71 2jnaA12 VAL 38 H -0.24 0.62 0.36 -0.55 8.24 8.42 2jnaA12 VAL 38 HA -0.05 0.11 0.72 -0.75 4.13 4.15 2jnaA12 VAL 38 HB -0.06 0.02 0.09 -0.04 2.12 2.14 2jnaA12 VAL 38 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.79 2jnaA12 VAL 38 HG23 -0.08 0.00 -0.35 -0.04 0.95 0.49 2jnaA12 GLY 39 H -0.18 0.11 -0.21 -0.55 8.43 7.61 2jnaA12 GLY 39 HA2 -0.06 0.02 0.22 -0.51 4.01 3.67 2jnaA12 GLY 39 HA3 -0.07 0.23 0.96 -0.51 4.01 4.63 2jnaA12 THR 40 H -0.04 0.29 0.21 -0.55 8.28 8.19 2jnaA12 THR 40 HA -0.01 0.06 0.98 -0.75 4.39 4.67 2jnaA12 THR 40 HB -0.01 -0.01 0.01 -0.04 4.32 4.27 2jnaA12 THR 40 HG23 0.02 0.02 -0.18 -0.04 1.22 1.03 2jnaA12 ILE 41 H 0.01 0.87 0.40 -0.55 8.25 8.98 2jnaA12 ILE 41 HA -0.02 0.19 0.99 -0.75 4.18 4.59 2jnaA12 ILE 41 HB -0.03 0.02 0.01 -0.04 1.89 1.85 2jnaA12 ILE 41 HG12 0.02 0.04 -0.07 -0.04 1.49 1.44 2jnaA12 ILE 41 HG13 -0.03 -0.09 -0.11 -0.04 1.21 0.95 2jnaA12 ILE 41 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2jnaA12 ILE 41 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2jnaA12 ASN 42 H -0.01 0.22 0.18 -0.55 8.53 8.37 2jnaA12 ASN 42 HA -0.01 0.32 1.23 -0.75 4.76 5.54 2jnaA12 ASN 42 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.87 2jnaA12 ASN 42 HB3 -0.01 0.06 -0.05 -0.04 2.79 2.75 2jnaA12 ASN 42 HD21 -0.01 0.00 -0.22 -0.04 7.03 6.76 2jnaA12 ASN 42 HD22 -0.01 0.01 -0.15 -0.04 7.74 7.54 2jnaA12 VAL 43 H -0.01 0.78 0.40 -0.55 8.24 8.86 2jnaA12 VAL 43 HA 0.03 0.13 0.92 -0.75 4.13 4.45 2jnaA12 VAL 43 HB 0.08 -0.11 0.24 -0.04 2.12 2.29 2jnaA12 VAL 43 HG13 0.22 0.03 -0.09 -0.04 0.97 1.09 2jnaA12 VAL 43 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2jnaA12 SER 44 H 0.03 0.18 0.03 -0.55 8.46 8.16 2jnaA12 SER 44 HA 0.04 0.41 0.78 -0.75 4.49 4.96 2jnaA12 SER 44 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2jnaA12 SER 44 HB3 0.01 0.05 -0.12 -0.04 3.93 3.83 2jnaA12 GLN 45 H 0.11 0.31 0.18 -0.55 8.47 8.52 2jnaA12 GLN 45 HA 0.02 0.27 0.97 -0.75 4.36 4.87 2jnaA12 GLN 45 HB2 0.05 -0.03 -0.04 -0.04 2.15 2.10 2jnaA12 GLN 45 HB3 0.02 0.00 -0.12 -0.04 2.02 1.89 2jnaA12 GLN 45 HG2 0.01 0.07 -0.06 -0.04 2.40 2.38 2jnaA12 GLN 45 HG3 0.02 0.10 -0.14 -0.04 2.39 2.33 2jnaA12 GLN 45 HE21 0.02 0.10 -0.04 -0.04 6.97 7.01 2jnaA12 GLN 45 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 2jnaA12 SER 46 H 0.01 0.20 0.02 -0.55 8.46 8.15 2jnaA12 SER 46 HA 0.01 0.33 0.83 -0.75 4.49 4.91 2jnaA12 SER 46 HB2 -0.00 -0.03 0.20 -0.04 3.95 4.08 2jnaA12 SER 46 HB3 -0.01 0.07 0.18 -0.04 3.93 4.13 2jnaA12 GLY 47 H 0.05 0.29 -0.19 -0.55 8.43 8.03 2jnaA12 GLY 47 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 2jnaA12 GLY 47 HA3 0.01 0.16 0.34 -0.51 4.01 4.01 2jnaA12 GLY 48 H -0.00 0.64 0.32 -0.55 8.43 8.83 2jnaA12 GLY 48 HA2 -0.02 0.09 0.19 -0.51 4.01 3.76 2jnaA12 GLY 48 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 2jnaA12 GLN 49 H -0.02 0.52 -0.17 -0.55 8.47 8.26 2jnaA12 GLN 49 HA -0.01 0.18 0.41 -0.75 4.36 4.18 2jnaA12 GLN 49 HB2 0.00 -0.10 -0.12 -0.04 2.15 1.90 2jnaA12 GLN 49 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 2jnaA12 GLN 49 HG2 -0.01 0.10 0.09 -0.04 2.40 2.54 2jnaA12 GLN 49 HG3 -0.00 -0.03 -0.48 -0.04 2.39 1.84 2jnaA12 GLN 49 HE21 0.00 -0.16 -0.07 -0.04 6.97 6.70 2jnaA12 GLN 49 HE22 0.00 0.07 0.01 -0.04 7.69 7.73 2jnaA12 ILE 50 H -0.04 0.34 0.21 -0.55 8.25 8.21 2jnaA12 ILE 50 HA -0.06 0.08 0.80 -0.75 4.18 4.24 2jnaA12 ILE 50 HB -0.18 0.08 0.16 -0.04 1.89 1.92 2jnaA12 ILE 50 HG12 -0.05 -0.09 -0.31 -0.04 1.49 1.00 2jnaA12 ILE 50 HG13 -0.18 -0.01 -0.04 -0.04 1.21 0.94 2jnaA12 ILE 50 HG23 -0.22 -0.02 -0.13 -0.04 0.93 0.52 2jnaA12 ILE 50 HD13 -0.05 0.06 -0.02 -0.04 0.88 0.83 2jnaA12 SER 51 H -0.05 0.12 0.05 -0.55 8.46 8.03 2jnaA12 SER 51 HA -0.04 0.23 0.66 -0.75 4.49 4.57 2jnaA12 SER 51 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 2jnaA12 SER 51 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.86 2jnaA12 SER 52 H -0.05 0.02 0.11 -0.55 8.46 7.98 2jnaA12 SER 52 HA -0.04 0.32 0.77 -0.75 4.49 4.78 2jnaA12 SER 52 HB2 -0.02 -0.21 0.01 -0.04 3.95 3.69 2jnaA12 SER 52 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 2jnaA12 PRO 53 HA -0.05 0.13 0.50 -0.51 4.44 4.51 2jnaA12 PRO 53 HB2 0.00 0.03 0.07 -0.04 2.28 2.33 2jnaA12 PRO 53 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 2jnaA12 PRO 53 HG2 -0.01 0.10 0.10 -0.04 2.03 2.18 2jnaA12 PRO 53 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 2jnaA12 PRO 53 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 2jnaA12 PRO 53 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 2jnaA12 SER 54 H -0.01 0.22 -0.03 -0.55 8.46 8.10 2jnaA12 SER 54 HA 0.02 0.12 0.45 -0.75 4.49 4.33 2jnaA12 SER 54 HB2 0.01 0.07 0.09 -0.04 3.95 4.07 2jnaA12 SER 54 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 2jnaA12 ASP 55 H -0.02 0.01 -0.53 -0.55 8.40 7.32 2jnaA12 ASP 55 HA -0.01 0.13 0.42 -0.75 4.63 4.41 2jnaA12 ASP 55 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 2jnaA12 ASP 55 HB3 -0.05 -0.04 0.22 -0.04 2.70 2.79 2jnaA12 LEU 56 H -0.05 0.49 -0.08 -0.55 8.37 8.18 2jnaA12 LEU 56 HA -0.05 0.05 0.53 -0.75 4.35 4.13 2jnaA12 LEU 56 HB2 -0.15 0.00 0.12 -0.04 1.64 1.57 2jnaA12 LEU 56 HB3 -0.05 0.19 0.22 -0.04 1.64 1.96 2jnaA12 LEU 56 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 2jnaA12 LEU 56 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2jnaA12 LEU 56 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2jnaA12 ARG 57 H -0.00 0.53 -0.18 -0.55 8.46 8.26 2jnaA12 ARG 57 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2jnaA12 ARG 57 HB2 0.09 -0.01 0.09 -0.04 1.90 2.03 2jnaA12 ARG 57 HB3 0.05 0.09 0.19 -0.04 1.80 2.09 2jnaA12 ARG 57 HG2 0.19 -0.09 0.04 -0.04 1.67 1.77 2jnaA12 ARG 57 HG3 0.18 -0.00 0.02 -0.04 1.67 1.82 2jnaA12 ARG 57 HD2 0.06 0.09 -0.31 -0.04 3.22 3.02 2jnaA12 ARG 57 HD3 0.10 0.01 -0.08 -0.04 3.22 3.21 2jnaA12 GLU 58 H -0.00 0.45 -0.29 -0.55 8.60 8.21 2jnaA12 GLU 58 HA 0.01 0.03 0.45 -0.75 4.29 4.02 2jnaA12 GLU 58 HB2 -0.01 0.18 0.25 -0.04 2.09 2.47 2jnaA12 GLU 58 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2jnaA12 GLU 58 HG2 0.01 -0.02 0.02 -0.04 2.34 2.32 2jnaA12 GLU 58 HG3 0.01 0.26 0.03 -0.04 2.34 2.60 2jnaA12 LYS 59 H -0.03 0.47 -0.14 -0.55 8.42 8.17 2jnaA12 LYS 59 HA -0.02 0.04 0.45 -0.75 4.32 4.03 2jnaA12 LYS 59 HB2 -0.03 0.15 0.21 -0.04 1.87 2.16 2jnaA12 LYS 59 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 2jnaA12 LYS 59 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2jnaA12 LYS 59 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2jnaA12 LYS 59 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.58 2jnaA12 LYS 59 HD3 -0.03 0.08 0.10 -0.04 1.68 1.80 2jnaA12 LYS 59 HE2 -0.02 0.11 0.09 -0.04 2.99 3.13 2jnaA12 LYS 59 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 2jnaA12 LEU 60 H -0.11 0.44 -0.22 -0.55 8.37 7.94 2jnaA12 LEU 60 HA -0.20 0.01 0.34 -0.75 4.35 3.76 2jnaA12 LEU 60 HB2 -0.46 0.10 0.17 -0.04 1.64 1.41 2jnaA12 LEU 60 HB3 -1.21 -0.05 -0.06 -0.04 1.64 0.28 2jnaA12 LEU 60 HG -0.16 0.14 -0.00 -0.04 1.64 1.58 2jnaA12 LEU 60 HD13 -0.27 -0.03 -0.11 -0.04 0.93 0.48 2jnaA12 LEU 60 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 2jnaA12 SER 61 H -0.05 0.80 -0.04 -0.55 8.46 8.62 2jnaA12 SER 61 HA 0.13 0.02 0.34 -0.75 4.49 4.23 2jnaA12 SER 61 HB2 0.09 -0.01 0.01 -0.04 3.95 4.00 2jnaA12 SER 61 HB3 0.19 -0.03 0.07 -0.04 3.93 4.12 2jnaA12 GLU 62 H -0.01 0.56 -0.24 -0.55 8.60 8.36 2jnaA12 GLU 62 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2jnaA12 GLU 62 HB2 -0.00 0.15 0.15 -0.04 2.09 2.35 2jnaA12 GLU 62 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 2jnaA12 GLU 62 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.14 2jnaA12 GLU 62 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 2jnaA12 LEU 63 H -0.03 0.51 -0.16 -0.55 8.37 8.14 2jnaA12 LEU 63 HA -0.02 0.05 0.43 -0.75 4.35 4.05 2jnaA12 LEU 63 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 2jnaA12 LEU 63 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.53 2jnaA12 LEU 63 HG -0.03 0.26 0.13 -0.04 1.64 1.96 2jnaA12 LEU 63 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.80 2jnaA12 LEU 63 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 2jnaA12 ALA 64 H 0.00 0.41 -0.35 -0.55 8.40 7.92 2jnaA12 ALA 64 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 2jnaA12 ALA 64 HB3 0.11 0.04 -0.02 -0.04 1.41 1.50 2jnaA12 ASP 65 H 0.02 0.68 -0.11 -0.55 8.40 8.43 2jnaA12 ASP 65 HA -0.00 0.05 0.39 -0.75 4.63 4.32 2jnaA12 ASP 65 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 2jnaA12 ASP 65 HB3 0.00 0.10 0.16 -0.04 2.70 2.92 2jnaA12 ALA 66 H -0.01 0.39 -0.31 -0.55 8.40 7.92 2jnaA12 ALA 66 HA -0.03 0.04 0.38 -0.75 4.34 3.98 2jnaA12 ALA 66 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2jnaA12 LYS 67 H -0.03 0.36 -0.23 -0.55 8.42 7.97 2jnaA12 LYS 67 HA -0.06 0.05 0.56 -0.75 4.32 4.12 2jnaA12 LYS 67 HB2 -0.03 0.06 0.13 -0.04 1.87 1.98 2jnaA12 LYS 67 HB3 -0.04 -0.07 -0.09 -0.04 1.79 1.55 2jnaA12 LYS 67 HG2 -0.05 0.04 0.00 -0.04 1.46 1.42 2jnaA12 LYS 67 HG3 -0.05 -0.09 -0.07 -0.04 1.46 1.21 2jnaA12 LYS 67 HD2 -0.11 0.01 0.06 -0.04 1.69 1.60 2jnaA12 LYS 67 HD3 -0.10 0.05 0.02 -0.04 1.68 1.61 2jnaA12 LYS 67 HE2 -0.13 -0.10 0.04 -0.04 2.99 2.76 2jnaA12 LYS 67 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 2jnaA12 GLY 68 H -0.07 0.35 -0.31 -0.55 8.43 7.85 2jnaA12 GLY 68 HA2 -0.17 0.08 0.24 -0.51 4.01 3.65 2jnaA12 GLY 68 HA3 -0.51 0.11 0.70 -0.51 4.01 3.79 2jnaA12 GLY 69 H -0.02 0.56 0.11 -0.55 8.43 8.54 2jnaA12 GLY 69 HA2 -0.04 0.14 0.83 -0.51 4.01 4.43 2jnaA12 GLY 69 HA3 -0.07 -0.06 0.22 -0.51 4.01 3.60 2jnaA12 LYS 70 H -0.25 0.22 0.21 -0.55 8.42 8.05 2jnaA12 LYS 70 HA 0.04 0.19 0.41 -0.75 4.32 4.21 2jnaA12 LYS 70 HB2 0.23 -0.08 -0.03 -0.04 1.87 1.95 2jnaA12 LYS 70 HB3 0.13 0.00 0.06 -0.04 1.79 1.95 2jnaA12 LYS 70 HG2 0.06 0.08 -0.16 -0.04 1.46 1.40 2jnaA12 LYS 70 HG3 0.03 -0.00 -0.06 -0.04 1.46 1.38 2jnaA12 LYS 70 HD2 0.12 -0.06 -0.03 -0.04 1.69 1.68 2jnaA12 LYS 70 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 2jnaA12 LYS 70 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 2jnaA12 LYS 70 HE3 0.06 0.10 -0.02 -0.04 2.99 3.09 2jnaA12 TYR 71 H -0.30 0.20 -0.13 -0.55 8.29 7.51 2jnaA12 TYR 71 HA -0.06 0.19 0.50 -0.75 4.56 4.44 2jnaA12 TYR 71 HB2 -0.10 -0.10 0.08 -0.04 3.06 2.89 2jnaA12 TYR 71 HB3 -0.06 0.21 -0.22 -0.04 2.98 2.86 2jnaA12 TYR 71 HD2 0.02 0.10 -0.35 -0.04 7.15 6.88 2jnaA12 TYR 71 HE2 -0.03 0.04 -0.09 -0.04 6.85 6.73 2jnaA12 TYR 72 H -0.28 0.25 0.20 -0.55 8.29 7.91 2jnaA12 TYR 72 HA 0.19 0.31 1.10 -0.75 4.56 5.41 2jnaA12 TYR 72 HB2 0.10 -0.02 -0.14 -0.04 3.06 2.96 2jnaA12 TYR 72 HB3 0.08 0.06 -0.18 -0.04 2.98 2.89 2jnaA12 TYR 72 HD2 0.08 0.00 -0.21 -0.04 7.15 6.98 2jnaA12 TYR 72 HE2 0.06 0.02 -0.03 -0.04 6.85 6.85 2jnaA12 HIS 73 H 0.43 0.89 0.29 -0.55 8.41 9.48 2jnaA12 HIS 73 HA 0.14 0.18 0.81 -0.75 4.63 5.00 2jnaA12 HIS 73 HB2 0.20 0.00 -0.01 -0.04 3.26 3.42 2jnaA12 HIS 73 HB3 0.36 -0.09 0.18 -0.04 3.20 3.60 2jnaA12 HIS 73 HD2 0.01 0.18 0.10 -0.04 6.97 7.21 2jnaA12 HIS 73 HE1 0.06 -0.00 -0.08 -0.04 7.75 7.68 2jnaA12 ILE 74 H 0.08 0.23 0.17 -0.55 8.25 8.17 2jnaA12 ILE 74 HA 0.04 0.10 0.67 -0.75 4.18 4.24 2jnaA12 ILE 74 HB 0.02 0.00 0.12 -0.04 1.89 2.00 2jnaA12 ILE 74 HG12 0.15 0.00 -0.05 -0.04 1.49 1.56 2jnaA12 ILE 74 HG13 0.21 -0.02 -0.10 -0.04 1.21 1.25 2jnaA12 ILE 74 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2jnaA12 ILE 74 HD13 0.30 0.02 0.04 -0.04 0.88 1.20 2jnaA12 ILE 75 H -0.04 0.54 0.48 -0.55 8.25 8.68 2jnaA12 ILE 75 HA -0.14 0.18 0.95 -0.75 4.18 4.42 2jnaA12 ILE 75 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 2jnaA12 ILE 75 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 2jnaA12 ILE 75 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.13 2jnaA12 ILE 75 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2jnaA12 ILE 75 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2jnaA12 ALA 76 H -0.03 0.28 0.27 -0.55 8.40 8.38 2jnaA12 ALA 76 HA -0.03 0.13 0.70 -0.75 4.34 4.39 2jnaA12 ALA 76 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 2jnaA12 ALA 77 H -0.04 0.27 0.12 -0.55 8.40 8.21 2jnaA12 ALA 77 HA -0.14 0.17 1.08 -0.75 4.34 4.70 2jnaA12 ALA 77 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2jnaA12 ARG 78 H -0.31 0.82 0.39 -0.55 8.46 8.80 2jnaA12 ARG 78 HA -0.10 0.17 0.97 -0.75 4.34 4.63 2jnaA12 ARG 78 HB2 -0.11 0.03 -0.08 -0.04 1.90 1.70 2jnaA12 ARG 78 HB3 -0.09 0.05 -0.10 -0.04 1.80 1.62 2jnaA12 ARG 78 HG2 -0.12 -0.10 -0.21 -0.04 1.67 1.20 2jnaA12 ARG 78 HG3 -0.16 0.05 0.03 -0.04 1.67 1.55 2jnaA12 ARG 78 HD2 -0.08 0.02 -0.11 -0.04 3.22 3.01 2jnaA12 ARG 78 HD3 -0.08 -0.01 -0.13 -0.04 3.22 2.96 2jnaA12 GLU 79 H -0.05 0.23 0.15 -0.55 8.60 8.39 2jnaA12 GLU 79 HA -0.03 0.10 1.10 -0.75 4.29 4.71 2jnaA12 GLU 79 HB2 0.10 0.00 0.03 -0.04 2.09 2.18 2jnaA12 GLU 79 HB3 0.04 0.03 0.18 -0.04 1.99 2.20 2jnaA12 GLU 79 HG2 0.08 -0.02 -0.17 -0.04 2.34 2.19 2jnaA12 GLU 79 HG3 0.15 0.02 0.06 -0.04 2.34 2.53 2jnaA12 HIS 80 H 0.08 0.40 0.23 -0.55 8.41 8.58 2jnaA12 HIS 80 HA -0.02 0.12 0.60 -0.75 4.63 4.58 2jnaA12 HIS 80 HB2 -0.03 -0.02 0.01 -0.04 3.26 3.18 2jnaA12 HIS 80 HB3 -0.00 -0.09 0.05 -0.04 3.20 3.11 2jnaA12 HIS 80 HD2 -0.00 0.02 0.13 -0.04 6.97 7.07 2jnaA12 HIS 80 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2jnaA12 GLY 81 H 0.12 0.20 -0.10 -0.55 8.43 8.10 2jnaA12 GLY 81 HA2 0.07 0.02 0.29 -0.51 4.01 3.87 2jnaA12 GLY 81 HA3 0.08 0.26 0.88 -0.51 4.01 4.71 2jnaA12 PRO 82 HA 0.01 0.11 0.48 -0.51 4.44 4.52 2jnaA12 PRO 82 HB2 -0.05 0.01 -0.04 -0.04 2.28 2.16 2jnaA12 PRO 82 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2jnaA12 PRO 82 HG2 -0.19 0.00 -0.05 -0.04 2.03 1.75 2jnaA12 PRO 82 HG3 -0.08 0.07 0.01 -0.04 2.03 1.99 2jnaA12 PRO 82 HD2 0.01 0.21 -0.28 -0.04 3.68 3.57 2jnaA12 PRO 82 HD3 0.01 0.15 0.09 -0.04 3.65 3.86 2jnaA12 ASN 83 H 0.00 0.09 -0.33 -0.55 8.53 7.74 2jnaA12 ASN 83 HA 0.04 0.30 1.01 -0.75 4.76 5.36 2jnaA12 ASN 83 HB2 -0.06 -0.06 -0.08 -0.04 2.88 2.64 2jnaA12 ASN 83 HB3 0.02 0.06 -0.20 -0.04 2.79 2.63 2jnaA12 ASN 83 HD21 -0.18 -0.01 -0.13 -0.04 7.03 6.67 2jnaA12 ASN 83 HD22 -0.11 0.03 -0.14 -0.04 7.74 7.48 2jnaA12 PHE 84 H 0.17 0.65 0.32 -0.55 8.34 8.92 2jnaA12 PHE 84 HA 0.03 0.11 1.06 -0.75 4.62 5.06 2jnaA12 PHE 84 HB2 0.01 0.04 0.08 -0.04 3.15 3.23 2jnaA12 PHE 84 HB3 0.00 -0.08 0.16 -0.04 3.06 3.10 2jnaA12 PHE 84 HD2 0.00 -0.04 -0.10 -0.04 7.28 7.11 2jnaA12 PHE 84 HE2 0.00 -0.02 -0.11 -0.04 7.38 7.21 2jnaA12 PHE 84 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 2jnaA12 GLU 85 H -0.55 0.56 0.29 -0.55 8.60 8.36 2jnaA12 GLU 85 HA -0.11 0.55 1.16 -0.75 4.29 5.14 2jnaA12 GLU 85 HB2 -0.14 -0.04 0.08 -0.04 2.09 1.95 2jnaA12 GLU 85 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.89 2jnaA12 GLU 85 HG2 0.02 0.07 -0.19 -0.04 2.34 2.20 2jnaA12 GLU 85 HG3 0.01 -0.16 -0.50 -0.04 2.34 1.66 2jnaA12 ALA 86 H -0.10 0.67 0.41 -0.55 8.40 8.84 2jnaA12 ALA 86 HA -0.16 0.21 1.19 -0.75 4.34 4.83 2jnaA12 ALA 86 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.39 2jnaA12 VAL 87 H -0.05 0.94 0.44 -0.55 8.24 9.02 2jnaA12 VAL 87 HA -0.01 0.23 1.12 -0.75 4.13 4.72 2jnaA12 VAL 87 HB -0.02 -0.09 0.24 -0.04 2.12 2.21 2jnaA12 VAL 87 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 2jnaA12 VAL 87 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 2jnaA12 ALA 88 H 0.01 0.79 0.35 -0.55 8.40 9.01 2jnaA12 ALA 88 HA 0.08 0.18 0.99 -0.75 4.34 4.84 2jnaA12 ALA 88 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.25 2jnaA12 GLU 89 H 0.20 0.79 0.32 -0.55 8.60 9.36 2jnaA12 GLU 89 HA 0.05 0.12 0.96 -0.75 4.29 4.67 2jnaA12 GLU 89 HB2 0.55 -0.08 0.11 -0.04 2.09 2.63 2jnaA12 GLU 89 HB3 0.02 0.09 0.14 -0.04 1.99 2.20 2jnaA12 GLU 89 HG2 0.11 -0.00 -0.02 -0.04 2.34 2.40 2jnaA12 GLU 89 HG3 0.21 0.09 0.09 -0.04 2.34 2.69 2jnaA12 VAL 90 H -0.08 0.63 0.20 -0.55 8.24 8.44 2jnaA12 VAL 90 HA 0.11 0.25 1.11 -0.75 4.13 4.84 2jnaA12 VAL 90 HB -0.07 -0.04 -0.17 -0.04 2.12 1.81 2jnaA12 VAL 90 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.85 2jnaA12 VAL 90 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 2jnaA12 TYR 91 H -0.02 0.42 0.24 -0.55 8.29 8.38 2jnaA12 TYR 91 HA -0.04 0.24 1.14 -0.75 4.56 5.15 2jnaA12 TYR 91 HB2 0.04 -0.01 0.00 -0.04 3.06 3.05 2jnaA12 TYR 91 HB3 0.07 -0.08 -0.02 -0.04 2.98 2.91 2jnaA12 TYR 91 HD2 0.11 -0.03 -0.52 -0.04 7.15 6.66 2jnaA12 TYR 91 HE2 0.10 0.05 -0.13 -0.04 6.85 6.83 2jnaA12 ASN 92 H 0.06 0.60 0.27 -0.55 8.53 8.92 2jnaA12 ASN 92 HA -0.04 0.22 0.45 -0.75 4.76 4.63 2jnaA12 ASN 92 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 2jnaA12 ASN 92 HB3 0.03 -0.14 0.03 -0.04 2.79 2.66 2jnaA12 ASN 92 HD21 -0.11 0.05 0.11 -0.04 7.03 7.04 2jnaA12 ASN 92 HD22 -0.02 -0.15 -0.18 -0.04 7.74 7.35 2jnaA12 ASP 93 H -0.00 0.09 -0.48 -0.55 8.40 7.46 2jnaA12 ASP 93 HA 0.34 0.01 0.24 -0.75 4.63 4.47 2jnaA12 ASP 93 HB2 0.19 -0.06 -0.08 -0.04 2.71 2.72 2jnaA12 ASP 93 HB3 0.08 0.25 0.12 -0.04 2.70 3.11 2jnaA12 ALA 94 H 0.11 -0.10 -0.42 -0.55 8.40 7.44 2jnaA12 ALA 94 HA 0.07 -0.08 0.28 -0.75 4.34 3.86 2jnaA12 ALA 94 HB3 0.07 0.07 0.03 -0.04 1.41 1.54 2jnaA12 THR 95 H 0.03 0.40 -0.62 -0.55 8.28 7.54 2jnaA12 THR 95 HA -0.01 0.13 1.02 -0.75 4.39 4.78 2jnaA12 THR 95 HB 0.00 0.09 -0.07 -0.04 4.32 4.30 2jnaA12 THR 95 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2jnaA12 LYS 96 H -0.04 0.22 0.14 -0.55 8.42 8.18 2jnaA12 LYS 96 HA -0.20 0.28 0.91 -0.75 4.32 4.55 2jnaA12 LYS 96 HB2 -0.04 -0.04 -0.02 -0.04 1.87 1.73 2jnaA12 LYS 96 HB3 -0.04 0.00 0.06 -0.04 1.79 1.76 2jnaA12 LYS 96 HG2 -0.04 0.11 0.25 -0.04 1.46 1.74 2jnaA12 LYS 96 HG3 -0.04 0.04 0.12 -0.04 1.46 1.53 2jnaA12 LYS 96 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.63 2jnaA12 LYS 96 HD3 0.01 -0.00 0.07 -0.04 1.68 1.71 2jnaA12 LYS 96 HE2 -0.08 0.04 0.01 -0.04 2.99 2.92 2jnaA12 LYS 96 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2jnaA12 LEU 97 H -0.08 0.09 -0.18 -0.55 8.37 7.66 2jnaA12 LEU 97 HA -0.07 0.15 0.26 -0.75 4.35 3.93 2jnaA12 LEU 97 HB2 -0.04 0.02 0.03 -0.04 1.64 1.61 2jnaA12 LEU 97 HB3 -0.05 0.05 0.13 -0.04 1.64 1.73 2jnaA12 LEU 97 HG -0.04 -0.19 0.07 -0.04 1.64 1.43 2jnaA12 LEU 97 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 2jnaA12 LEU 97 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.79 2jnaA12 GLU 98 H -0.19 0.03 -0.64 -0.55 8.60 7.26 2jnaA12 GLU 98 HA -0.02 0.17 0.84 -0.75 4.29 4.53 2jnaA12 GLU 98 HB2 -0.02 -0.04 -0.02 -0.04 2.09 1.97 2jnaA12 GLU 98 HB3 -0.12 0.04 0.06 -0.04 1.99 1.93 2jnaA12 GLU 98 HG2 0.16 0.03 -0.23 -0.04 2.34 2.25 2jnaA12 GLU 98 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2jnaA12 HIS 99 H -0.44 0.11 0.01 -0.55 8.41 7.54 2jnaA12 HIS 99 HA 0.15 0.14 0.92 -0.75 4.63 5.09 2jnaA12 HIS 99 HB2 0.08 0.07 -0.00 -0.04 3.26 3.37 2jnaA12 HIS 99 HB3 0.06 0.02 -0.08 -0.04 3.20 3.16 2jnaA12 HIS 99 HD2 0.11 -0.01 -0.05 -0.04 6.97 6.97 2jnaA12 HIS 99 HE1 0.02 0.16 0.14 -0.04 7.75 8.03 2jnaA12 HIS 100 H 0.41 0.15 0.13 -0.55 8.41 8.55 2jnaA12 HIS 100 HA 0.03 0.24 0.85 -0.75 4.63 5.00 2jnaA12 HIS 100 HB2 0.03 -0.20 0.15 -0.04 3.26 3.20 2jnaA12 HIS 100 HB3 0.00 0.11 -0.15 -0.04 3.20 3.12 2jnaA12 HIS 100 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2jnaA12 HIS 100 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2jnaA12 HIS 101 H 0.11 0.11 0.13 -0.55 8.41 8.21 2jnaA12 HIS 101 HA -0.07 -0.02 0.36 -0.75 4.63 4.15 2jnaA12 HIS 101 HB2 -0.36 -0.03 -0.02 -0.04 3.26 2.81 2jnaA12 HIS 101 HB3 -0.34 0.24 0.28 -0.04 3.20 3.34 2jnaA12 HIS 101 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2jnaA12 HIS 101 HE1 -0.06 -0.00 0.02 -0.04 7.75 7.66 2jnaA12 HIS 102 H 0.05 0.19 0.04 -0.55 8.41 8.14 2jnaA12 HIS 102 HA -0.12 0.02 0.38 -0.75 4.63 4.16 2jnaA12 HIS 102 HB2 0.00 0.06 -0.19 -0.04 3.26 3.10 2jnaA12 HIS 102 HB3 -0.03 -0.13 -0.16 -0.04 3.20 2.84 2jnaA12 HIS 102 HD2 -0.14 -0.17 0.14 -0.04 6.97 6.76 2jnaA12 HIS 102 HE1 -0.03 0.08 0.01 -0.04 7.75 7.77 2jnaA12 HIS 103 H 0.20 0.11 0.06 -0.55 8.41 8.23 2jnaA12 HIS 103 HA -0.05 0.21 0.65 -0.75 4.63 4.69 2jnaA12 HIS 103 HB2 0.02 -0.06 0.19 -0.04 3.26 3.38 2jnaA12 HIS 103 HB3 0.08 0.03 0.05 -0.04 3.20 3.32 2jnaA12 HIS 103 HD2 0.06 0.00 0.00 -0.04 6.97 6.99 2jnaA12 HIS 103 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2jnaA12 HIS 104 H 0.16 0.11 0.03 -0.55 8.41 8.16 2jnaA12 HIS 104 HA 0.01 0.24 0.38 -0.75 4.63 4.50 2jnaA12 HIS 104 HB2 0.04 -0.05 -0.05 -0.04 3.26 3.15 2jnaA12 HIS 104 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2jnaA12 HIS 104 HD2 0.03 -0.10 -0.21 -0.04 6.97 6.64 2jnaA12 HIS 104 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69