============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 29 1.000 -3.919 -4.612 -2.101 -99.200 -91.000 HIS 36 0.900 -0.009 -7.497 -10.434 -99.200 -91.000 HIS 57 0.900 -7.017 16.670 -4.890 -99.200 -91.000 HIS 79 0.900 9.446 -3.963 3.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jgnA12 GLY 1 HA2 0.02 -0.02 0.19 -0.51 4.01 3.69 1jgnA12 GLY 1 HA3 0.02 -0.07 0.15 -0.51 4.01 3.60 1jgnA12 PRO 2 HA 0.02 0.08 0.34 -0.51 4.44 4.38 1jgnA12 PRO 2 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1jgnA12 PRO 2 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1jgnA12 PRO 2 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1jgnA12 PRO 2 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1jgnA12 PRO 2 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1jgnA12 PRO 2 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1jgnA12 LEU 3 H 0.01 0.05 -0.45 -0.55 8.37 7.44 1jgnA12 LEU 3 HA 0.01 0.01 0.42 -0.75 4.35 4.04 1jgnA12 LEU 3 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 1jgnA12 LEU 3 HB3 0.00 -0.00 -0.03 -0.04 1.64 1.57 1jgnA12 LEU 3 HG 0.00 -0.01 -0.04 -0.04 1.64 1.56 1jgnA12 LEU 3 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1jgnA12 LEU 3 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1jgnA12 GLY 4 H 0.00 0.18 0.22 -0.55 8.43 8.29 1jgnA12 GLY 4 HA2 -0.01 0.16 0.61 -0.51 4.01 4.26 1jgnA12 GLY 4 HA3 0.00 -0.00 0.34 -0.51 4.01 3.84 1jgnA12 SER 5 H -0.03 0.32 0.10 -0.55 8.46 8.30 1jgnA12 SER 5 HA -0.03 0.15 0.62 -0.75 4.49 4.47 1jgnA12 SER 5 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 1jgnA12 SER 5 HB3 -0.04 0.00 -0.07 -0.04 3.93 3.79 1jgnA12 PRO 6 HA -0.06 -0.05 0.34 -0.51 4.44 4.17 1jgnA12 PRO 6 HB2 -0.04 0.02 0.07 -0.04 2.28 2.28 1jgnA12 PRO 6 HB3 -0.04 -0.07 -0.00 -0.04 2.02 1.87 1jgnA12 PRO 6 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 1jgnA12 PRO 6 HG3 -0.02 0.08 0.06 -0.04 2.03 2.10 1jgnA12 PRO 6 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 1jgnA12 PRO 6 HD3 -0.02 0.53 0.41 -0.04 3.65 4.52 1jgnA12 LEU 7 H -0.10 0.07 0.21 -0.55 8.37 8.01 1jgnA12 LEU 7 HA -0.10 0.28 0.77 -0.75 4.35 4.56 1jgnA12 LEU 7 HB2 -0.20 -0.19 0.18 -0.04 1.64 1.40 1jgnA12 LEU 7 HB3 -0.14 0.07 0.06 -0.04 1.64 1.59 1jgnA12 LEU 7 HG -0.12 0.08 0.17 -0.04 1.64 1.72 1jgnA12 LEU 7 HD13 -0.13 0.00 0.03 -0.04 0.93 0.80 1jgnA12 LEU 7 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.75 1jgnA12 THR 8 H -0.21 0.16 0.14 -0.55 8.28 7.82 1jgnA12 THR 8 HA -0.21 0.23 0.58 -0.75 4.39 4.24 1jgnA12 THR 8 HB -0.77 0.10 -0.05 -0.04 4.32 3.55 1jgnA12 THR 8 HG23 -0.11 -0.02 -0.19 -0.04 1.22 0.85 1jgnA12 ALA 9 H -0.08 0.03 -0.05 -0.55 8.40 7.75 1jgnA12 ALA 9 HA -0.03 0.13 0.39 -0.75 4.34 4.08 1jgnA12 ALA 9 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 1jgnA12 SER 10 H -0.06 0.02 -0.69 -0.55 8.46 7.19 1jgnA12 SER 10 HA -0.03 0.10 0.40 -0.75 4.49 4.20 1jgnA12 SER 10 HB2 -0.04 0.02 -0.06 -0.04 3.95 3.82 1jgnA12 SER 10 HB3 -0.05 0.18 -0.11 -0.04 3.93 3.91 1jgnA12 MET 11 H -0.07 0.06 -0.51 -0.55 8.47 7.41 1jgnA12 MET 11 HA -0.04 0.09 0.32 -0.75 4.52 4.13 1jgnA12 MET 11 HB2 -0.08 0.07 0.11 -0.04 2.15 2.20 1jgnA12 MET 11 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1jgnA12 MET 11 HG2 -0.08 0.02 0.04 -0.04 2.63 2.57 1jgnA12 MET 11 HG3 -0.14 -0.02 0.20 -0.04 2.56 2.57 1jgnA12 MET 11 HE3 -0.16 -0.02 -0.05 -0.04 2.10 1.83 1jgnA12 LEU 12 H -0.04 0.36 -0.43 -0.55 8.37 7.72 1jgnA12 LEU 12 HA -0.01 0.03 0.35 -0.75 4.35 3.96 1jgnA12 LEU 12 HB2 -0.02 0.24 0.21 -0.04 1.64 2.03 1jgnA12 LEU 12 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 1jgnA12 LEU 12 HG 0.00 0.03 0.01 -0.04 1.64 1.64 1jgnA12 LEU 12 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.75 1jgnA12 LEU 12 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1jgnA12 ALA 13 H -0.02 0.28 -0.21 -0.55 8.40 7.91 1jgnA12 ALA 13 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1jgnA12 ALA 13 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 1jgnA12 SER 14 H -0.02 0.23 -0.58 -0.55 8.46 7.54 1jgnA12 SER 14 HA -0.01 0.09 0.71 -0.75 4.49 4.53 1jgnA12 SER 14 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1jgnA12 SER 14 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.94 1jgnA12 ALA 15 H -0.01 0.36 -0.47 -0.55 8.40 7.73 1jgnA12 ALA 15 HA -0.01 0.09 0.93 -0.75 4.34 4.60 1jgnA12 ALA 15 HB3 -0.01 -0.04 -0.02 -0.04 1.41 1.30 1jgnA12 PRO 16 HA -0.00 0.15 0.36 -0.51 4.44 4.43 1jgnA12 PRO 16 HB2 0.00 -0.20 0.02 -0.04 2.28 2.06 1jgnA12 PRO 16 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1jgnA12 PRO 16 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 1jgnA12 PRO 16 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 1jgnA12 PRO 16 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 1jgnA12 PRO 16 HD3 -0.00 0.28 0.10 -0.04 3.65 3.98 1jgnA12 PRO 17 HA 0.00 0.16 0.39 -0.51 4.44 4.49 1jgnA12 PRO 17 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1jgnA12 PRO 17 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 1jgnA12 PRO 17 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1jgnA12 PRO 17 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1jgnA12 PRO 17 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1jgnA12 PRO 17 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1jgnA12 GLN 18 H 0.00 0.13 -0.22 -0.55 8.47 7.83 1jgnA12 GLN 18 HA 0.01 0.11 0.48 -0.75 4.36 4.20 1jgnA12 GLN 18 HB2 0.00 0.00 0.03 -0.04 2.15 2.14 1jgnA12 GLN 18 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1jgnA12 GLN 18 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 1jgnA12 GLN 18 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 1jgnA12 GLN 18 HE21 0.01 -0.00 0.07 -0.04 6.97 7.00 1jgnA12 GLN 18 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1jgnA12 GLU 19 H 0.00 0.31 -0.65 -0.55 8.60 7.72 1jgnA12 GLU 19 HA 0.01 0.08 0.50 -0.75 4.29 4.13 1jgnA12 GLU 19 HB2 0.00 -0.07 0.04 -0.04 2.09 2.01 1jgnA12 GLU 19 HB3 0.00 0.15 -0.09 -0.04 1.99 2.01 1jgnA12 GLU 19 HG2 -0.00 0.04 0.09 -0.04 2.34 2.42 1jgnA12 GLU 19 HG3 0.00 -0.09 0.13 -0.04 2.34 2.34 1jgnA12 GLN 20 H 0.01 0.22 -0.87 -0.55 8.47 7.29 1jgnA12 GLN 20 HA 0.02 -0.00 0.33 -0.75 4.36 3.96 1jgnA12 GLN 20 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1jgnA12 GLN 20 HB3 0.01 0.28 0.19 -0.04 2.02 2.45 1jgnA12 GLN 20 HG2 0.02 0.29 -0.40 -0.04 2.40 2.28 1jgnA12 GLN 20 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 1jgnA12 GLN 20 HE21 0.01 -0.07 0.06 -0.04 6.97 6.93 1jgnA12 GLN 20 HE22 0.01 0.15 0.10 -0.04 7.69 7.91 1jgnA12 LYS 21 H 0.02 0.15 -0.13 -0.55 8.42 7.90 1jgnA12 LYS 21 HA 0.03 0.05 0.20 -0.75 4.32 3.84 1jgnA12 LYS 21 HB2 0.02 0.02 -0.06 -0.04 1.87 1.80 1jgnA12 LYS 21 HB3 0.02 -0.02 0.05 -0.04 1.79 1.79 1jgnA12 LYS 21 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1jgnA12 LYS 21 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 1jgnA12 LYS 21 HD2 0.01 0.21 0.11 -0.04 1.69 1.99 1jgnA12 LYS 21 HD3 0.01 0.07 -0.24 -0.04 1.68 1.48 1jgnA12 LYS 21 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1jgnA12 LYS 21 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1jgnA12 GLN 22 H 0.02 0.08 -1.03 -0.55 8.47 7.00 1jgnA12 GLN 22 HA 0.02 0.06 0.52 -0.75 4.36 4.20 1jgnA12 GLN 22 HB2 0.01 -0.07 0.04 -0.04 2.15 2.09 1jgnA12 GLN 22 HB3 0.01 0.27 0.19 -0.04 2.02 2.45 1jgnA12 GLN 22 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.34 1jgnA12 GLN 22 HG3 0.00 0.04 -0.36 -0.04 2.39 2.03 1jgnA12 GLN 22 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 1jgnA12 GLN 22 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.60 1jgnA12 MET 23 H 0.01 0.32 0.05 -0.55 8.47 8.30 1jgnA12 MET 23 HA -0.02 0.08 0.42 -0.75 4.52 4.25 1jgnA12 MET 23 HB2 -0.04 -0.09 0.05 -0.04 2.15 2.03 1jgnA12 MET 23 HB3 -0.05 0.00 0.03 -0.04 2.03 1.97 1jgnA12 MET 23 HG2 -0.02 0.07 -0.06 -0.04 2.63 2.59 1jgnA12 MET 23 HG3 0.00 0.23 0.16 -0.04 2.56 2.91 1jgnA12 MET 23 HE3 0.01 0.11 -0.22 -0.04 2.10 1.95 1jgnA12 LEU 24 H 0.02 0.18 -0.01 -0.55 8.37 8.02 1jgnA12 LEU 24 HA 0.17 -0.10 0.17 -0.75 4.35 3.84 1jgnA12 LEU 24 HB2 0.07 -0.17 -0.20 -0.04 1.64 1.29 1jgnA12 LEU 24 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.55 1jgnA12 LEU 24 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1jgnA12 LEU 24 HD13 0.03 0.08 -0.45 -0.04 0.93 0.55 1jgnA12 LEU 24 HD23 0.02 0.02 -0.04 -0.04 0.89 0.86 1jgnA12 GLY 25 H 0.08 0.20 -1.38 -0.55 8.43 6.78 1jgnA12 GLY 25 HA2 0.05 0.18 0.14 -0.51 4.01 3.88 1jgnA12 GLY 25 HA3 0.06 -0.13 0.44 -0.51 4.01 3.87 1jgnA12 GLU 26 H 0.03 0.02 0.22 -0.55 8.60 8.33 1jgnA12 GLU 26 HA 0.02 0.13 0.62 -0.75 4.29 4.31 1jgnA12 GLU 26 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 1jgnA12 GLU 26 HB3 0.02 -0.06 0.03 -0.04 1.99 1.93 1jgnA12 GLU 26 HG2 0.01 0.16 -0.46 -0.04 2.34 2.02 1jgnA12 GLU 26 HG3 0.02 -0.14 -0.13 -0.04 2.34 2.05 1jgnA12 ARG 27 H 0.03 -0.28 0.20 -0.55 8.46 7.87 1jgnA12 ARG 27 HA 0.04 0.14 0.30 -0.75 4.34 4.07 1jgnA12 ARG 27 HB2 0.03 0.09 -0.24 -0.04 1.90 1.73 1jgnA12 ARG 27 HB3 0.03 -0.04 -0.07 -0.04 1.80 1.68 1jgnA12 ARG 27 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 1jgnA12 ARG 27 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 1jgnA12 ARG 27 HD2 0.04 -0.07 0.08 -0.04 3.22 3.23 1jgnA12 ARG 27 HD3 0.03 0.11 0.06 -0.04 3.22 3.37 1jgnA12 LEU 28 H 0.04 -0.19 0.24 -0.55 8.37 7.91 1jgnA12 LEU 28 HA 0.02 0.05 0.35 -0.75 4.35 4.01 1jgnA12 LEU 28 HB2 0.01 0.06 0.21 -0.04 1.64 1.88 1jgnA12 LEU 28 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1jgnA12 LEU 28 HG -0.00 -0.05 0.00 -0.04 1.64 1.55 1jgnA12 LEU 28 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1jgnA12 LEU 28 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.68 1jgnA12 PHE 29 H 0.13 0.27 -0.04 -0.55 8.34 8.15 1jgnA12 PHE 29 HA 0.02 0.02 0.21 -0.75 4.62 4.10 1jgnA12 PHE 29 HB2 0.01 0.13 -0.01 -0.04 3.15 3.23 1jgnA12 PHE 29 HB3 0.00 -0.04 -0.17 -0.04 3.06 2.81 1jgnA12 PHE 29 HD2 0.01 0.09 -0.07 -0.04 7.28 7.27 1jgnA12 PHE 29 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1jgnA12 PHE 29 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 1jgnA12 PRO 30 HA 0.08 -0.05 0.30 -0.51 4.44 4.26 1jgnA12 PRO 30 HB2 0.05 0.13 -0.00 -0.04 2.28 2.42 1jgnA12 PRO 30 HB3 0.04 0.01 0.01 -0.04 2.02 2.03 1jgnA12 PRO 30 HG2 0.05 0.12 -0.06 -0.04 2.03 2.10 1jgnA12 PRO 30 HG3 0.05 -0.02 -0.11 -0.04 2.03 1.91 1jgnA12 PRO 30 HD2 0.10 0.28 -0.99 -0.04 3.68 3.03 1jgnA12 PRO 30 HD3 0.18 0.01 -0.14 -0.04 3.65 3.65 1jgnA12 LEU 31 H 0.07 0.50 -0.06 -0.55 8.37 8.33 1jgnA12 LEU 31 HA 0.04 0.09 0.47 -0.75 4.35 4.19 1jgnA12 LEU 31 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 1jgnA12 LEU 31 HB3 0.03 -0.01 0.04 -0.04 1.64 1.67 1jgnA12 LEU 31 HG 0.05 0.26 0.29 -0.04 1.64 2.19 1jgnA12 LEU 31 HD13 0.02 -0.07 -0.04 -0.04 0.93 0.80 1jgnA12 LEU 31 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1jgnA12 ILE 32 H 0.05 0.61 -0.05 -0.55 8.25 8.31 1jgnA12 ILE 32 HA 0.04 0.09 0.43 -0.75 4.18 3.99 1jgnA12 ILE 32 HB -0.01 -0.01 -0.10 -0.04 1.89 1.73 1jgnA12 ILE 32 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.36 1jgnA12 ILE 32 HG13 -0.00 0.34 -0.20 -0.04 1.21 1.31 1jgnA12 ILE 32 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1jgnA12 ILE 32 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1jgnA12 GLN 33 H 0.12 0.22 -0.76 -0.55 8.47 7.51 1jgnA12 GLN 33 HA 0.20 -0.04 0.44 -0.75 4.36 4.21 1jgnA12 GLN 33 HB2 0.17 -0.01 0.05 -0.04 2.15 2.33 1jgnA12 GLN 33 HB3 0.09 0.35 0.22 -0.04 2.02 2.64 1jgnA12 GLN 33 HG2 0.02 0.07 -0.10 -0.04 2.40 2.35 1jgnA12 GLN 33 HG3 -0.01 -0.19 0.05 -0.04 2.39 2.20 1jgnA12 GLN 33 HE21 0.05 0.18 -0.03 -0.04 6.97 7.13 1jgnA12 GLN 33 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1jgnA12 ALA 34 H 0.08 0.36 -0.27 -0.55 8.40 8.03 1jgnA12 ALA 34 HA 0.10 0.07 0.48 -0.75 4.34 4.24 1jgnA12 ALA 34 HB3 0.05 0.05 0.12 -0.04 1.41 1.58 1jgnA12 MET 35 H 0.08 0.08 -0.52 -0.55 8.47 7.56 1jgnA12 MET 35 HA 0.02 0.17 0.70 -0.75 4.52 4.65 1jgnA12 MET 35 HB2 0.02 -0.07 0.13 -0.04 2.15 2.20 1jgnA12 MET 35 HB3 0.01 -0.03 0.16 -0.04 2.03 2.12 1jgnA12 MET 35 HG2 0.02 0.03 -0.10 -0.04 2.63 2.54 1jgnA12 MET 35 HG3 0.03 0.19 0.04 -0.04 2.56 2.78 1jgnA12 MET 35 HE3 0.02 -0.03 -0.15 -0.04 2.10 1.90 1jgnA12 HIS 36 H 0.19 0.32 -0.76 -0.55 8.41 7.62 1jgnA12 HIS 36 HA 0.04 -0.27 0.47 -0.75 4.63 4.11 1jgnA12 HIS 36 HB2 0.09 -0.22 0.11 -0.04 3.26 3.20 1jgnA12 HIS 36 HB3 0.07 0.43 0.27 -0.04 3.20 3.93 1jgnA12 HIS 36 HD2 0.04 -0.09 -0.19 -0.04 6.97 6.69 1jgnA12 HIS 36 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 1jgnA12 PRO 37 HA -0.44 0.06 0.30 -0.51 4.44 3.85 1jgnA12 PRO 37 HB2 -0.12 -0.01 -0.07 -0.04 2.28 2.04 1jgnA12 PRO 37 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 1jgnA12 PRO 37 HG2 -0.10 0.04 0.03 -0.04 2.03 1.96 1jgnA12 PRO 37 HG3 -0.23 0.06 0.05 -0.04 2.03 1.87 1jgnA12 PRO 37 HD2 -0.10 -0.06 -0.30 -0.04 3.68 3.18 1jgnA12 PRO 37 HD3 -0.46 0.16 0.03 -0.04 3.65 3.34 1jgnA12 THR 38 H -0.08 0.14 -0.78 -0.55 8.28 7.01 1jgnA12 THR 38 HA -0.03 0.10 0.60 -0.75 4.39 4.31 1jgnA12 THR 38 HB -0.01 -0.19 0.21 -0.04 4.32 4.29 1jgnA12 THR 38 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1jgnA12 LEU 39 H 0.00 0.08 0.07 -0.55 8.37 7.98 1jgnA12 LEU 39 HA 0.05 0.19 0.43 -0.75 4.35 4.26 1jgnA12 LEU 39 HB2 0.02 0.13 -0.41 -0.04 1.64 1.34 1jgnA12 LEU 39 HB3 0.02 -0.16 0.16 -0.04 1.64 1.61 1jgnA12 LEU 39 HG 0.03 0.02 0.04 -0.04 1.64 1.68 1jgnA12 LEU 39 HD13 0.03 -0.11 0.06 -0.04 0.93 0.87 1jgnA12 LEU 39 HD23 0.03 0.13 0.15 -0.04 0.89 1.15 1jgnA12 ALA 40 H 0.07 0.41 0.17 -0.55 8.40 8.50 1jgnA12 ALA 40 HA -0.06 0.00 0.26 -0.75 4.34 3.79 1jgnA12 ALA 40 HB3 0.14 0.10 -0.16 -0.04 1.41 1.45 1jgnA12 GLY 41 H 0.04 0.13 -0.40 -0.55 8.43 7.65 1jgnA12 GLY 41 HA2 -0.62 0.04 0.30 -0.51 4.01 3.22 1jgnA12 GLY 41 HA3 0.04 0.08 0.23 -0.51 4.01 3.85 1jgnA12 LYS 42 H -0.04 0.31 -0.09 -0.55 8.42 8.05 1jgnA12 LYS 42 HA -0.03 0.09 0.56 -0.75 4.32 4.19 1jgnA12 LYS 42 HB2 0.04 0.01 0.10 -0.04 1.87 1.96 1jgnA12 LYS 42 HB3 0.04 0.04 0.03 -0.04 1.79 1.86 1jgnA12 LYS 42 HG2 0.15 0.03 0.01 -0.04 1.46 1.62 1jgnA12 LYS 42 HG3 0.15 -0.01 -0.05 -0.04 1.46 1.51 1jgnA12 LYS 42 HD2 0.01 -0.07 0.22 -0.04 1.69 1.81 1jgnA12 LYS 42 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 1jgnA12 LYS 42 HE2 0.19 0.01 0.02 -0.04 2.99 3.17 1jgnA12 LYS 42 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 1jgnA12 ILE 43 H -0.09 0.45 -0.17 -0.55 8.25 7.90 1jgnA12 ILE 43 HA -0.07 0.04 0.28 -0.75 4.18 3.68 1jgnA12 ILE 43 HB -0.11 -0.03 -0.01 -0.04 1.89 1.71 1jgnA12 ILE 43 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 1jgnA12 ILE 43 HG13 -0.06 -0.02 -0.43 -0.04 1.21 0.65 1jgnA12 ILE 43 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 1jgnA12 ILE 43 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 1jgnA12 THR 44 H -0.26 0.52 -0.12 -0.55 8.28 7.88 1jgnA12 THR 44 HA -0.11 -0.06 0.20 -0.75 4.39 3.67 1jgnA12 THR 44 HB -0.35 -0.08 -0.05 -0.04 4.32 3.81 1jgnA12 THR 44 HG23 -0.84 0.08 -0.01 -0.04 1.22 0.41 1jgnA12 GLY 45 H -0.17 0.25 -0.52 -0.55 8.43 7.44 1jgnA12 GLY 45 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1jgnA12 GLY 45 HA3 -0.05 0.06 0.34 -0.51 4.01 3.86 1jgnA12 MET 46 H -0.06 0.50 0.05 -0.55 8.47 8.43 1jgnA12 MET 46 HA -0.04 0.02 0.39 -0.75 4.52 4.14 1jgnA12 MET 46 HB2 -0.07 -0.03 -0.01 -0.04 2.15 2.00 1jgnA12 MET 46 HB3 -0.09 -0.03 0.10 -0.04 2.03 1.97 1jgnA12 MET 46 HG2 -0.07 0.34 0.27 -0.04 2.63 3.13 1jgnA12 MET 46 HG3 -0.10 -0.08 0.05 -0.04 2.56 2.39 1jgnA12 MET 46 HE3 -0.45 -0.02 -0.09 -0.04 2.10 1.49 1jgnA12 LEU 47 H -0.06 0.49 -0.06 -0.55 8.37 8.19 1jgnA12 LEU 47 HA -0.03 0.07 0.49 -0.75 4.35 4.12 1jgnA12 LEU 47 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 1jgnA12 LEU 47 HB3 -0.03 -0.09 0.13 -0.04 1.64 1.62 1jgnA12 LEU 47 HG -0.04 0.00 -0.07 -0.04 1.64 1.49 1jgnA12 LEU 47 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.83 1jgnA12 LEU 47 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1jgnA12 LEU 48 H -0.03 0.46 -0.94 -0.55 8.37 7.31 1jgnA12 LEU 48 HA -0.01 -0.13 0.52 -0.75 4.35 3.98 1jgnA12 LEU 48 HB2 -0.02 0.44 0.29 -0.04 1.64 2.31 1jgnA12 LEU 48 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1jgnA12 LEU 48 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1jgnA12 LEU 48 HD13 0.02 -0.06 0.14 -0.04 0.93 0.99 1jgnA12 LEU 48 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1jgnA12 GLU 49 H -0.01 0.27 -0.33 -0.55 8.60 7.98 1jgnA12 GLU 49 HA -0.00 0.09 0.39 -0.75 4.29 4.01 1jgnA12 GLU 49 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.10 1jgnA12 GLU 49 HB3 -0.01 -0.06 0.18 -0.04 1.99 2.06 1jgnA12 GLU 49 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1jgnA12 GLU 49 HG3 -0.01 0.15 0.13 -0.04 2.34 2.57 1jgnA12 ILE 50 H -0.01 0.20 -1.15 -0.55 8.25 6.75 1jgnA12 ILE 50 HA -0.01 0.05 0.54 -0.75 4.18 4.01 1jgnA12 ILE 50 HB -0.01 0.36 0.12 -0.04 1.89 2.33 1jgnA12 ILE 50 HG12 -0.00 -0.17 0.09 -0.04 1.49 1.36 1jgnA12 ILE 50 HG13 -0.01 0.03 0.05 -0.04 1.21 1.24 1jgnA12 ILE 50 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 1jgnA12 ILE 50 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1jgnA12 ASP 51 H -0.00 0.07 0.15 -0.55 8.40 8.07 1jgnA12 ASP 51 HA 0.00 0.20 0.51 -0.75 4.63 4.58 1jgnA12 ASP 51 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 1jgnA12 ASP 51 HB3 0.00 -0.27 0.11 -0.04 2.70 2.49 1jgnA12 ASN 52 H 0.01 0.20 0.22 -0.55 8.53 8.42 1jgnA12 ASN 52 HA 0.02 0.20 0.62 -0.75 4.76 4.84 1jgnA12 ASN 52 HB2 0.01 -0.01 0.17 -0.04 2.88 3.01 1jgnA12 ASN 52 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1jgnA12 ASN 52 HD21 0.01 0.08 -0.02 -0.04 7.03 7.05 1jgnA12 ASN 52 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 1jgnA12 SER 53 H 0.01 0.05 0.02 -0.55 8.46 7.99 1jgnA12 SER 53 HA 0.03 0.19 0.55 -0.75 4.49 4.51 1jgnA12 SER 53 HB2 0.01 -0.04 0.13 -0.04 3.95 4.00 1jgnA12 SER 53 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 1jgnA12 GLU 54 H 0.01 -0.00 -0.36 -0.55 8.60 7.70 1jgnA12 GLU 54 HA 0.02 0.13 0.44 -0.75 4.29 4.13 1jgnA12 GLU 54 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 1jgnA12 GLU 54 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1jgnA12 GLU 54 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 1jgnA12 GLU 54 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 1jgnA12 LEU 55 H 0.03 0.16 -0.53 -0.55 8.37 7.48 1jgnA12 LEU 55 HA 0.03 0.02 0.30 -0.75 4.35 3.95 1jgnA12 LEU 55 HB2 0.03 -0.10 -0.25 -0.04 1.64 1.27 1jgnA12 LEU 55 HB3 0.02 0.15 0.11 -0.04 1.64 1.89 1jgnA12 LEU 55 HG 0.03 0.07 0.08 -0.04 1.64 1.78 1jgnA12 LEU 55 HD13 0.02 0.03 -0.32 -0.04 0.93 0.63 1jgnA12 LEU 55 HD23 0.02 0.06 0.09 -0.04 0.89 1.01 1jgnA12 LEU 56 H 0.04 0.31 -0.32 -0.55 8.37 7.86 1jgnA12 LEU 56 HA 0.02 0.08 0.32 -0.75 4.35 4.02 1jgnA12 LEU 56 HB2 0.02 0.04 0.08 -0.04 1.64 1.75 1jgnA12 LEU 56 HB3 0.05 0.11 0.12 -0.04 1.64 1.89 1jgnA12 LEU 56 HG -0.01 -0.02 -0.36 -0.04 1.64 1.21 1jgnA12 LEU 56 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1jgnA12 LEU 56 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1jgnA12 HIS 57 H 0.15 0.28 -0.29 -0.55 8.41 8.00 1jgnA12 HIS 57 HA 0.00 0.05 0.33 -0.75 4.63 4.26 1jgnA12 HIS 57 HB2 0.00 0.06 0.15 -0.04 3.26 3.43 1jgnA12 HIS 57 HB3 0.00 0.02 -0.05 -0.04 3.20 3.13 1jgnA12 HIS 57 HD2 0.00 -0.03 -0.04 -0.04 6.97 6.86 1jgnA12 HIS 57 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1jgnA12 MET 58 H 0.09 0.49 -0.34 -0.55 8.47 8.16 1jgnA12 MET 58 HA 0.05 -0.02 0.47 -0.75 4.52 4.27 1jgnA12 MET 58 HB2 0.04 0.19 0.13 -0.04 2.15 2.47 1jgnA12 MET 58 HB3 0.03 -0.08 0.01 -0.04 2.03 1.95 1jgnA12 MET 58 HG2 0.06 0.16 0.05 -0.04 2.63 2.85 1jgnA12 MET 58 HG3 0.03 -0.07 -0.07 -0.04 2.56 2.41 1jgnA12 MET 58 HE3 0.03 -0.00 -0.09 -0.04 2.10 1.99 1jgnA12 LEU 59 H 0.03 0.54 -0.17 -0.55 8.37 8.22 1jgnA12 LEU 59 HA 0.01 0.01 0.39 -0.75 4.35 4.01 1jgnA12 LEU 59 HB2 0.02 -0.03 0.08 -0.04 1.64 1.66 1jgnA12 LEU 59 HB3 0.01 0.12 0.13 -0.04 1.64 1.86 1jgnA12 LEU 59 HG 0.00 -0.03 0.13 -0.04 1.64 1.70 1jgnA12 LEU 59 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 1jgnA12 LEU 59 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 1jgnA12 GLU 60 H -0.02 0.22 -0.71 -0.55 8.60 7.55 1jgnA12 GLU 60 HA -0.03 0.15 0.84 -0.75 4.29 4.49 1jgnA12 GLU 60 HB2 -0.09 -0.06 0.10 -0.04 2.09 2.00 1jgnA12 GLU 60 HB3 -0.09 0.08 -0.01 -0.04 1.99 1.94 1jgnA12 GLU 60 HG2 -0.36 -0.12 -0.00 -0.04 2.34 1.82 1jgnA12 GLU 60 HG3 -0.17 0.24 -0.21 -0.04 2.34 2.16 1jgnA12 SER 61 H -0.01 0.28 -0.26 -0.55 8.46 7.93 1jgnA12 SER 61 HA -0.01 0.19 1.00 -0.75 4.49 4.92 1jgnA12 SER 61 HB2 0.02 0.22 0.06 -0.04 3.95 4.22 1jgnA12 SER 61 HB3 0.04 -0.22 0.29 -0.04 3.93 4.00 1jgnA12 PRO 62 HA 0.01 0.12 0.41 -0.51 4.44 4.47 1jgnA12 PRO 62 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1jgnA12 PRO 62 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 1jgnA12 PRO 62 HG2 0.00 -0.05 0.08 -0.04 2.03 2.03 1jgnA12 PRO 62 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 1jgnA12 PRO 62 HD2 -0.00 0.14 0.19 -0.04 3.68 3.97 1jgnA12 PRO 62 HD3 -0.01 0.25 -0.20 -0.04 3.65 3.65 1jgnA12 GLU 63 H 0.01 0.13 -0.18 -0.55 8.60 8.01 1jgnA12 GLU 63 HA 0.01 0.16 0.55 -0.75 4.29 4.26 1jgnA12 GLU 63 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1jgnA12 GLU 63 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1jgnA12 GLU 63 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1jgnA12 GLU 63 HG3 0.01 0.03 -0.44 -0.04 2.34 1.90 1jgnA12 SER 64 H 0.02 0.05 -0.12 -0.55 8.46 7.87 1jgnA12 SER 64 HA 0.02 0.11 0.44 -0.75 4.49 4.30 1jgnA12 SER 64 HB2 0.05 0.03 0.14 -0.04 3.95 4.13 1jgnA12 SER 64 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1jgnA12 LEU 65 H 0.03 0.62 0.04 -0.55 8.37 8.51 1jgnA12 LEU 65 HA 0.02 -0.01 0.40 -0.75 4.35 4.01 1jgnA12 LEU 65 HB2 0.03 -0.14 0.18 -0.04 1.64 1.67 1jgnA12 LEU 65 HB3 0.02 0.54 0.29 -0.04 1.64 2.46 1jgnA12 LEU 65 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 1jgnA12 LEU 65 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.73 1jgnA12 LEU 65 HD23 0.02 0.05 -0.09 -0.04 0.89 0.83 1jgnA12 ARG 66 H 0.01 0.39 -0.17 -0.55 8.46 8.15 1jgnA12 ARG 66 HA 0.01 -0.03 0.30 -0.75 4.34 3.87 1jgnA12 ARG 66 HB2 0.01 0.29 0.21 -0.04 1.90 2.37 1jgnA12 ARG 66 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1jgnA12 ARG 66 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 1jgnA12 ARG 66 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1jgnA12 ARG 66 HD2 0.01 0.03 -0.12 -0.04 3.22 3.09 1jgnA12 ARG 66 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09 1jgnA12 SER 67 H 0.01 0.28 -0.67 -0.55 8.46 7.54 1jgnA12 SER 67 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1jgnA12 SER 67 HB2 0.01 0.09 0.14 -0.04 3.95 4.15 1jgnA12 SER 67 HB3 0.01 0.20 0.17 -0.04 3.93 4.26 1jgnA12 LYS 68 H 0.01 0.46 -0.09 -0.55 8.42 8.25 1jgnA12 LYS 68 HA -0.00 0.04 0.45 -0.75 4.32 4.06 1jgnA12 LYS 68 HB2 0.01 0.08 0.18 -0.04 1.87 2.09 1jgnA12 LYS 68 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 1jgnA12 LYS 68 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1jgnA12 LYS 68 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1jgnA12 LYS 68 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 1jgnA12 LYS 68 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1jgnA12 LYS 68 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1jgnA12 LYS 68 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.89 1jgnA12 VAL 69 H 0.00 0.64 0.04 -0.55 8.24 8.37 1jgnA12 VAL 69 HA -0.01 -0.00 0.37 -0.75 4.13 3.73 1jgnA12 VAL 69 HB 0.01 0.11 -0.03 -0.04 2.12 2.16 1jgnA12 VAL 69 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 1jgnA12 VAL 69 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 1jgnA12 ASP 70 H -0.00 0.31 -0.82 -0.55 8.40 7.34 1jgnA12 ASP 70 HA -0.00 -0.00 0.42 -0.75 4.63 4.29 1jgnA12 ASP 70 HB2 0.00 0.08 0.14 -0.04 2.71 2.89 1jgnA12 ASP 70 HB3 -0.00 0.36 0.24 -0.04 2.70 3.26 1jgnA12 GLU 71 H -0.01 0.48 -0.11 -0.55 8.60 8.42 1jgnA12 GLU 71 HA -0.01 0.04 0.46 -0.75 4.29 4.03 1jgnA12 GLU 71 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1jgnA12 GLU 71 HB3 -0.01 0.11 0.08 -0.04 1.99 2.12 1jgnA12 GLU 71 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1jgnA12 GLU 71 HG3 -0.01 -0.07 0.11 -0.04 2.34 2.32 1jgnA12 ALA 72 H -0.01 0.22 -0.55 -0.55 8.40 7.51 1jgnA12 ALA 72 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1jgnA12 ALA 72 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1jgnA12 VAL 73 H -0.01 0.68 -0.05 -0.55 8.24 8.31 1jgnA12 VAL 73 HA -0.01 -0.04 0.40 -0.75 4.13 3.72 1jgnA12 VAL 73 HB -0.01 -0.06 0.13 -0.04 2.12 2.13 1jgnA12 VAL 73 HG13 -0.01 0.05 0.11 -0.04 0.97 1.08 1jgnA12 VAL 73 HG23 -0.01 0.13 -0.05 -0.04 0.95 0.99 1jgnA12 ALA 74 H -0.01 0.27 -0.62 -0.55 8.40 7.50 1jgnA12 ALA 74 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1jgnA12 ALA 74 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1jgnA12 VAL 75 H -0.02 0.49 -0.11 -0.55 8.24 8.06 1jgnA12 VAL 75 HA -0.03 0.02 0.40 -0.75 4.13 3.76 1jgnA12 VAL 75 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1jgnA12 VAL 75 HG13 -0.04 0.01 0.14 -0.04 0.97 1.04 1jgnA12 VAL 75 HG23 -0.07 0.08 -0.12 -0.04 0.95 0.80 1jgnA12 LEU 76 H -0.01 0.33 -0.60 -0.55 8.37 7.54 1jgnA12 LEU 76 HA 0.08 0.04 0.48 -0.75 4.35 4.19 1jgnA12 LEU 76 HB2 0.01 0.35 0.17 -0.04 1.64 2.12 1jgnA12 LEU 76 HB3 0.03 0.02 -0.10 -0.04 1.64 1.56 1jgnA12 LEU 76 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 1jgnA12 LEU 76 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 1jgnA12 LEU 76 HD23 -0.03 0.05 -0.11 -0.04 0.89 0.75 1jgnA12 GLN 77 H 0.01 0.41 0.01 -0.55 8.47 8.35 1jgnA12 GLN 77 HA 0.02 0.04 0.38 -0.75 4.36 4.05 1jgnA12 GLN 77 HB2 0.00 0.11 0.22 -0.04 2.15 2.44 1jgnA12 GLN 77 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1jgnA12 GLN 77 HG2 0.00 0.05 0.07 -0.04 2.40 2.47 1jgnA12 GLN 77 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 1jgnA12 GLN 77 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 1jgnA12 GLN 77 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1jgnA12 ALA 78 H 0.02 0.36 -0.64 -0.55 8.40 7.59 1jgnA12 ALA 78 HA 0.02 0.09 0.56 -0.75 4.34 4.25 1jgnA12 ALA 78 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1jgnA12 HIS 79 H 0.10 0.30 -0.18 -0.55 8.41 8.09 1jgnA12 HIS 79 HA -0.01 -0.04 0.46 -0.75 4.63 4.29 1jgnA12 HIS 79 HB2 -0.01 0.08 0.31 -0.04 3.26 3.60 1jgnA12 HIS 79 HB3 -0.01 0.04 0.05 -0.04 3.20 3.24 1jgnA12 HIS 79 HD2 -0.01 -0.07 0.15 -0.04 6.97 7.00 1jgnA12 HIS 79 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1jgnA12 GLN 80 H 0.06 0.35 -0.74 -0.55 8.47 7.60 1jgnA12 GLN 80 HA -0.02 -0.01 0.37 -0.75 4.36 3.94 1jgnA12 GLN 80 HB2 0.02 0.28 0.06 -0.04 2.15 2.47 1jgnA12 GLN 80 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1jgnA12 GLN 80 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.31 1jgnA12 GLN 80 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 1jgnA12 GLN 80 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1jgnA12 GLN 80 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1jgnA12 ALA 81 H 0.05 0.31 -0.83 -0.55 8.40 7.38 1jgnA12 ALA 81 HA 0.01 0.14 0.57 -0.75 4.34 4.31 1jgnA12 ALA 81 HB3 0.03 -0.01 0.14 -0.04 1.41 1.52 1jgnA12 LYS 82 H 0.04 0.18 0.11 -0.55 8.42 8.20 1jgnA12 LYS 82 HA 0.00 0.15 0.54 -0.75 4.32 4.27 1jgnA12 LYS 82 HB2 0.05 0.01 0.15 -0.04 1.87 2.03 1jgnA12 LYS 82 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1jgnA12 LYS 82 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 1jgnA12 LYS 82 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1jgnA12 LYS 82 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1jgnA12 LYS 82 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1jgnA12 LYS 82 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1jgnA12 LYS 82 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1jgnA12 GLU 83 H -0.03 0.28 -0.14 -0.55 8.60 8.16 1jgnA12 GLU 83 HA -0.08 0.07 0.50 -0.75 4.29 4.02 1jgnA12 GLU 83 HB2 -0.21 -0.05 0.06 -0.04 2.09 1.85 1jgnA12 GLU 83 HB3 -0.26 0.25 0.18 -0.04 1.99 2.11 1jgnA12 GLU 83 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.21 1jgnA12 GLU 83 HG3 -0.07 0.03 -0.50 -0.04 2.34 1.76 1jgnA12 ALA 84 H -0.03 0.20 -0.48 -0.55 8.40 7.54 1jgnA12 ALA 84 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1jgnA12 ALA 84 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1jgnA12 ALA 85 H -0.02 0.12 -1.22 -0.55 8.40 6.73 1jgnA12 ALA 85 HA -0.01 0.04 0.37 -0.75 4.34 3.99 1jgnA12 ALA 85 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 1jgnA12 GLN 86 H -0.02 0.24 -0.22 -0.55 8.47 7.92 1jgnA12 GLN 86 HA -0.01 0.11 0.53 -0.75 4.36 4.23 1jgnA12 GLN 86 HB2 -0.02 0.15 0.06 -0.04 2.15 2.30 1jgnA12 GLN 86 HB3 -0.01 -0.24 0.13 -0.04 2.02 1.85 1jgnA12 GLN 86 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.34 1jgnA12 GLN 86 HG3 -0.02 0.05 0.04 -0.04 2.39 2.42 1jgnA12 GLN 86 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 1jgnA12 GLN 86 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 1jgnA12 LYS 87 H -0.01 0.13 0.15 -0.55 8.42 8.14 1jgnA12 LYS 87 HA -0.01 0.27 0.70 -0.75 4.32 4.53 1jgnA12 LYS 87 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.94 1jgnA12 LYS 87 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 1jgnA12 LYS 87 HG2 -0.00 0.04 0.10 -0.04 1.46 1.56 1jgnA12 LYS 87 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 1jgnA12 LYS 87 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1jgnA12 LYS 87 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1jgnA12 LYS 87 HE2 -0.00 0.03 0.04 -0.04 2.99 3.02 1jgnA12 LYS 87 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1jgnA12 ALA 88 H -0.01 0.06 -0.26 -0.55 8.40 7.65 1jgnA12 ALA 88 HA -0.01 0.17 0.60 -0.75 4.34 4.36 1jgnA12 ALA 88 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1jgnA12 VAL 89 H -0.01 0.22 -0.89 -0.55 8.24 7.01 1jgnA12 VAL 89 HA -0.01 0.15 0.65 -0.75 4.13 4.16 1jgnA12 VAL 89 HB -0.02 0.05 -0.04 -0.04 2.12 2.07 1jgnA12 VAL 89 HG13 -0.01 0.06 -0.08 -0.04 0.97 0.90 1jgnA12 VAL 89 HG23 -0.02 -0.02 0.09 -0.04 0.95 0.96 1jgnA12 ASN 90 H -0.01 0.10 -0.41 -0.55 8.53 7.67 1jgnA12 ASN 90 HA -0.00 0.19 0.64 -0.75 4.76 4.84 1jgnA12 ASN 90 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 1jgnA12 ASN 90 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.90 1jgnA12 ASN 90 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1jgnA12 ASN 90 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1jgnA12 SER 91 H -0.00 0.31 -0.64 -0.55 8.46 7.58 1jgnA12 SER 91 HA 0.00 0.10 0.51 -0.75 4.49 4.34 1jgnA12 SER 91 HB2 -0.00 0.05 -0.04 -0.04 3.95 3.92 1jgnA12 SER 91 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 1jgnA12 ALA 92 H 0.00 0.10 0.08 -0.55 8.40 8.04 1jgnA12 ALA 92 HA 0.00 0.13 0.52 -0.75 4.34 4.24 1jgnA12 ALA 92 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 1jgnA12 THR 93 H -0.00 0.41 0.16 -0.55 8.28 8.30 1jgnA12 THR 93 HA -0.00 0.14 0.97 -0.75 4.39 4.74 1jgnA12 THR 93 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 1jgnA12 THR 93 HG23 -0.00 0.02 -0.20 -0.04 1.22 0.99 1jgnA12 GLY 94 H -0.00 0.21 0.06 -0.55 8.43 8.15 1jgnA12 GLY 94 HA2 -0.00 0.39 0.48 -0.51 4.01 4.37 1jgnA12 GLY 94 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73 1jgnA12 VAL 95 H -0.01 0.02 -0.37 -0.55 8.24 7.34 1jgnA12 VAL 95 HA -0.01 0.33 0.66 -0.75 4.13 4.36 1jgnA12 VAL 95 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1jgnA12 VAL 95 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1jgnA12 VAL 95 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.85 1jgnA12 PRO 96 HA -0.01 0.08 0.39 -0.51 4.44 4.39 1jgnA12 PRO 96 HB2 -0.00 0.07 0.03 -0.04 2.28 2.33 1jgnA12 PRO 96 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1jgnA12 PRO 96 HG2 -0.00 -0.18 0.19 -0.04 2.03 2.00 1jgnA12 PRO 96 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 1jgnA12 PRO 96 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 1jgnA12 PRO 96 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 1jgnA12 THR 97 H -0.00 0.03 0.12 -0.55 8.28 7.88 1jgnA12 THR 97 HA -0.00 0.26 0.94 -0.75 4.39 4.83 1jgnA12 THR 97 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 1jgnA12 THR 97 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1jgnA12 VAL 98 H -0.00 -0.10 -0.16 -0.55 8.24 7.43 1jgnA12 VAL 98 HA -0.00 0.23 0.69 -0.75 4.13 4.30 1jgnA12 VAL 98 HB -0.00 0.05 0.03 -0.04 2.12 2.15 1jgnA12 VAL 98 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1jgnA12 VAL 98 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.89