============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 17.900 -14.676 -13.162 -99.200 -91.000 HIS 26 0.900 9.038 -8.559 -14.114 -99.200 -91.000 PHE 28 1.000 8.170 -12.262 -19.049 -99.200 -91.000 HIS 42 0.900 1.146 -3.974 -27.397 -99.200 -91.000 PHE 57 1.000 16.992 -3.478 -22.302 -99.200 -91.000 PHE 61 1.000 20.554 -19.795 -22.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA12 GLY 1 HA2 0.01 -0.08 0.16 -0.51 4.01 3.58 2jmdA12 GLY 1 HA3 0.01 -0.05 0.18 -0.51 4.01 3.64 2jmdA12 PRO 2 HA -0.00 -0.04 0.38 -0.51 4.44 4.26 2jmdA12 PRO 2 HB2 -0.02 0.10 -0.13 -0.04 2.28 2.19 2jmdA12 PRO 2 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.96 2jmdA12 PRO 2 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 2jmdA12 PRO 2 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 2jmdA12 PRO 2 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 2jmdA12 PRO 2 HD3 0.01 0.07 0.14 -0.04 3.65 3.83 2jmdA12 LEU 3 H -0.01 0.03 0.15 -0.55 8.37 8.00 2jmdA12 LEU 3 HA -0.01 0.10 0.58 -0.75 4.35 4.27 2jmdA12 LEU 3 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 2jmdA12 LEU 3 HB3 -0.00 -0.05 0.16 -0.04 1.64 1.71 2jmdA12 LEU 3 HG -0.00 0.00 -0.22 -0.04 1.64 1.37 2jmdA12 LEU 3 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2jmdA12 LEU 3 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2jmdA12 GLY 4 H -0.02 0.12 0.18 -0.55 8.43 8.16 2jmdA12 GLY 4 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.78 2jmdA12 GLY 4 HA3 -0.02 0.04 0.41 -0.51 4.01 3.93 2jmdA12 SER 5 H -0.07 0.03 0.16 -0.55 8.46 8.04 2jmdA12 SER 5 HA -0.23 0.18 0.72 -0.75 4.49 4.40 2jmdA12 SER 5 HB2 -0.50 -0.00 0.01 -0.04 3.95 3.41 2jmdA12 SER 5 HB3 -0.21 0.07 0.11 -0.04 3.93 3.86 2jmdA12 LYS 6 H -0.31 0.15 0.19 -0.55 8.42 7.90 2jmdA12 LYS 6 HA -0.19 0.22 0.95 -0.75 4.32 4.56 2jmdA12 LYS 6 HB2 -0.10 0.13 -0.02 -0.04 1.87 1.85 2jmdA12 LYS 6 HB3 -0.17 -0.06 0.17 -0.04 1.79 1.69 2jmdA12 LYS 6 HG2 -0.10 0.05 0.05 -0.04 1.46 1.42 2jmdA12 LYS 6 HG3 -0.14 -0.18 -0.10 -0.04 1.46 1.00 2jmdA12 LYS 6 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 2jmdA12 LYS 6 HD3 -0.05 -0.05 0.12 -0.04 1.68 1.66 2jmdA12 LYS 6 HE2 -0.04 0.07 -0.03 -0.04 2.99 2.95 2jmdA12 LYS 6 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2jmdA12 TYR 7 H -0.02 0.25 0.09 -0.55 8.29 8.06 2jmdA12 TYR 7 HA -0.10 0.17 0.74 -0.75 4.56 4.61 2jmdA12 TYR 7 HB2 -0.07 0.05 0.03 -0.04 3.06 3.03 2jmdA12 TYR 7 HB3 -0.08 -0.02 0.13 -0.04 2.98 2.97 2jmdA12 TYR 7 HD2 -0.05 0.00 -0.06 -0.04 7.15 7.00 2jmdA12 TYR 7 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.72 2jmdA12 GLU 8 H -0.08 0.14 -0.25 -0.55 8.60 7.87 2jmdA12 GLU 8 HA -0.04 0.04 0.70 -0.75 4.29 4.23 2jmdA12 GLU 8 HB2 -0.01 0.06 -0.13 -0.04 2.09 1.97 2jmdA12 GLU 8 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.92 2jmdA12 GLU 8 HG2 -0.02 -0.05 -0.62 -0.04 2.34 1.61 2jmdA12 GLU 8 HG3 -0.02 0.04 -0.48 -0.04 2.34 1.83 2jmdA12 CYS 9 H -0.05 0.08 -0.30 -0.55 8.50 7.68 2jmdA12 CYS 9 HA -0.15 0.30 0.50 -0.75 4.58 4.47 2jmdA12 CYS 9 HB2 0.03 -0.07 0.12 -0.04 2.97 3.01 2jmdA12 CYS 9 HB3 0.03 0.13 0.26 -0.04 2.97 3.35 2jmdA12 PRO 10 HA 0.01 0.14 0.30 -0.51 4.44 4.38 2jmdA12 PRO 10 HB2 0.11 0.01 -0.04 -0.04 2.28 2.32 2jmdA12 PRO 10 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 2jmdA12 PRO 10 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.04 2jmdA12 PRO 10 HG3 -0.08 0.15 0.14 -0.04 2.03 2.20 2jmdA12 PRO 10 HD2 -0.03 -0.03 0.24 -0.04 3.68 3.81 2jmdA12 PRO 10 HD3 -0.30 0.36 0.38 -0.04 3.65 4.05 2jmdA12 ILE 11 H 0.19 -0.03 -0.36 -0.55 8.25 7.50 2jmdA12 ILE 11 HA 0.05 0.20 0.39 -0.75 4.18 4.07 2jmdA12 ILE 11 HB 0.12 -0.23 0.04 -0.04 1.89 1.79 2jmdA12 ILE 11 HG12 -0.00 0.13 -0.00 -0.04 1.49 1.58 2jmdA12 ILE 11 HG13 0.22 -0.08 0.00 -0.04 1.21 1.31 2jmdA12 ILE 11 HG23 0.01 0.06 -0.11 -0.04 0.93 0.85 2jmdA12 ILE 11 HD13 -0.20 0.03 -0.16 -0.04 0.88 0.50 2jmdA12 CYS 12 H 0.06 -0.02 -0.13 -0.55 8.50 7.86 2jmdA12 CYS 12 HA 0.02 0.29 0.83 -0.75 4.58 4.96 2jmdA12 CYS 12 HB2 0.02 0.07 0.08 -0.04 2.97 3.11 2jmdA12 CYS 12 HB3 0.03 -0.02 0.05 -0.04 2.97 2.99 2jmdA12 LEU 13 H 0.03 0.37 -0.01 -0.55 8.37 8.21 2jmdA12 LEU 13 HA 0.00 0.02 0.13 -0.75 4.35 3.75 2jmdA12 LEU 13 HB2 0.01 0.23 0.03 -0.04 1.64 1.87 2jmdA12 LEU 13 HB3 0.00 -0.03 0.17 -0.04 1.64 1.74 2jmdA12 LEU 13 HG 0.02 0.19 -0.29 -0.04 1.64 1.52 2jmdA12 LEU 13 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jmdA12 LEU 13 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 2jmdA12 MET 14 H 0.01 -0.10 -0.36 -0.55 8.47 7.47 2jmdA12 MET 14 HA -0.00 0.26 0.82 -0.75 4.52 4.84 2jmdA12 MET 14 HB2 0.00 -0.18 0.12 -0.04 2.15 2.05 2jmdA12 MET 14 HB3 0.00 0.02 -0.02 -0.04 2.03 1.99 2jmdA12 MET 14 HG2 0.01 0.08 -0.07 -0.04 2.63 2.60 2jmdA12 MET 14 HG3 0.01 0.11 -0.17 -0.04 2.56 2.47 2jmdA12 MET 14 HE3 0.02 -0.03 0.01 -0.04 2.10 2.06 2jmdA12 ALA 15 H -0.01 0.16 0.20 -0.55 8.40 8.20 2jmdA12 ALA 15 HA -0.05 0.14 0.47 -0.75 4.34 4.14 2jmdA12 ALA 15 HB3 -0.07 0.07 -0.07 -0.04 1.41 1.30 2jmdA12 LEU 16 H -0.16 0.38 0.12 -0.55 8.37 8.17 2jmdA12 LEU 16 HA -0.03 -0.05 0.81 -0.75 4.35 4.33 2jmdA12 LEU 16 HB2 -0.24 0.17 0.15 -0.04 1.64 1.68 2jmdA12 LEU 16 HB3 -0.05 -0.18 -0.02 -0.04 1.64 1.34 2jmdA12 LEU 16 HG -0.07 0.33 -0.21 -0.04 1.64 1.65 2jmdA12 LEU 16 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2jmdA12 LEU 16 HD23 -0.06 0.01 -0.48 -0.04 0.89 0.32 2jmdA12 ARG 17 H 0.02 0.08 0.13 -0.55 8.46 8.14 2jmdA12 ARG 17 HA 0.10 0.28 0.70 -0.75 4.34 4.66 2jmdA12 ARG 17 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 2jmdA12 ARG 17 HB3 0.07 -0.20 0.17 -0.04 1.80 1.79 2jmdA12 ARG 17 HG2 0.07 0.01 -0.01 -0.04 1.67 1.69 2jmdA12 ARG 17 HG3 0.11 0.04 -0.20 -0.04 1.67 1.58 2jmdA12 ARG 17 HD2 0.19 0.08 0.10 -0.04 3.22 3.55 2jmdA12 ARG 17 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 2jmdA12 GLU 18 H 0.08 -0.17 0.14 -0.55 8.60 8.11 2jmdA12 GLU 18 HA 0.16 0.40 0.64 -0.75 4.29 4.73 2jmdA12 GLU 18 HB2 0.09 -0.32 0.24 -0.04 2.09 2.06 2jmdA12 GLU 18 HB3 0.09 0.16 0.09 -0.04 1.99 2.29 2jmdA12 GLU 18 HG2 0.08 -0.10 -0.02 -0.04 2.34 2.26 2jmdA12 GLU 18 HG3 0.07 -0.07 0.09 -0.04 2.34 2.38 2jmdA12 ALA 19 H 0.07 -0.21 -0.15 -0.55 8.40 7.56 2jmdA12 ALA 19 HA 0.05 0.01 0.26 -0.75 4.34 3.91 2jmdA12 ALA 19 HB3 0.09 0.02 0.07 -0.04 1.41 1.56 2jmdA12 VAL 20 H 0.12 0.61 0.14 -0.55 8.24 8.55 2jmdA12 VAL 20 HA 0.14 0.32 0.94 -0.75 4.13 4.77 2jmdA12 VAL 20 HB 0.14 0.21 -0.06 -0.04 2.12 2.36 2jmdA12 VAL 20 HG13 0.10 -0.02 -0.18 -0.04 0.97 0.83 2jmdA12 VAL 20 HG23 0.15 -0.05 -0.21 -0.04 0.95 0.80 2jmdA12 GLN 21 H 0.15 0.28 0.11 -0.55 8.47 8.47 2jmdA12 GLN 21 HA 0.10 0.23 0.84 -0.75 4.36 4.78 2jmdA12 GLN 21 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 2jmdA12 GLN 21 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2jmdA12 GLN 21 HG2 -0.03 0.19 -0.09 -0.04 2.40 2.43 2jmdA12 GLN 21 HG3 -0.03 -0.04 -0.14 -0.04 2.39 2.14 2jmdA12 GLN 21 HE21 -0.29 0.03 -0.06 -0.04 6.97 6.61 2jmdA12 GLN 21 HE22 -0.16 -0.01 -0.04 -0.04 7.69 7.44 2jmdA12 THR 22 H 0.19 0.68 0.40 -0.55 8.28 9.00 2jmdA12 THR 22 HA 0.24 0.22 0.71 -0.75 4.39 4.80 2jmdA12 THR 22 HB 0.20 0.01 0.10 -0.04 4.32 4.59 2jmdA12 THR 22 HG23 0.31 0.04 -0.05 -0.04 1.22 1.48 2jmdA12 PRO 23 HA 0.26 0.15 0.41 -0.51 4.44 4.75 2jmdA12 PRO 23 HB2 0.10 0.05 -0.01 -0.04 2.28 2.38 2jmdA12 PRO 23 HB3 0.15 0.09 0.12 -0.04 2.02 2.34 2jmdA12 PRO 23 HG2 0.10 -0.02 0.07 -0.04 2.03 2.14 2jmdA12 PRO 23 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 2jmdA12 PRO 23 HD2 0.13 0.01 0.19 -0.04 3.68 3.97 2jmdA12 PRO 23 HD3 0.13 0.34 0.12 -0.04 3.65 4.20 2jmdA12 CYS 24 H 0.15 0.03 -0.27 -0.55 8.50 7.87 2jmdA12 CYS 24 HA 0.06 0.18 0.51 -0.75 4.58 4.58 2jmdA12 CYS 24 HB2 0.21 0.06 -0.02 -0.04 2.97 3.19 2jmdA12 CYS 24 HB3 0.13 0.04 0.02 -0.04 2.97 3.12 2jmdA12 GLY 25 H 0.07 0.19 -0.47 -0.55 8.43 7.67 2jmdA12 GLY 25 HA2 -0.08 0.08 0.23 -0.51 4.01 3.73 2jmdA12 GLY 25 HA3 -0.16 0.19 0.63 -0.51 4.01 4.16 2jmdA12 HIS 26 H 0.11 -0.03 0.12 -0.55 8.41 8.06 2jmdA12 HIS 26 HA -0.18 0.24 0.94 -0.75 4.63 4.87 2jmdA12 HIS 26 HB2 0.20 -0.11 0.01 -0.04 3.26 3.32 2jmdA12 HIS 26 HB3 -0.32 0.05 0.04 -0.04 3.20 2.93 2jmdA12 HIS 26 HD2 -0.10 0.03 0.01 -0.04 6.97 6.87 2jmdA12 HIS 26 HE1 0.03 0.05 -0.10 -0.04 7.75 7.68 2jmdA12 ARG 27 H -0.31 0.34 0.18 -0.55 8.46 8.12 2jmdA12 ARG 27 HA 0.00 0.33 1.03 -0.75 4.34 4.95 2jmdA12 ARG 27 HB2 -0.17 0.17 0.08 -0.04 1.90 1.93 2jmdA12 ARG 27 HB3 -0.03 -0.11 -0.14 -0.04 1.80 1.48 2jmdA12 ARG 27 HG2 0.00 0.00 -0.26 -0.04 1.67 1.38 2jmdA12 ARG 27 HG3 -0.13 -0.01 -0.37 -0.04 1.67 1.12 2jmdA12 ARG 27 HD2 0.06 0.02 -0.10 -0.04 3.22 3.16 2jmdA12 ARG 27 HD3 0.09 -0.04 -0.11 -0.04 3.22 3.12 2jmdA12 PHE 28 H 0.15 0.62 0.21 -0.55 8.34 8.77 2jmdA12 PHE 28 HA 0.01 0.09 0.79 -0.75 4.62 4.76 2jmdA12 PHE 28 HB2 0.02 0.12 -0.00 -0.04 3.15 3.25 2jmdA12 PHE 28 HB3 0.01 -0.13 0.19 -0.04 3.06 3.08 2jmdA12 PHE 28 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.14 2jmdA12 PHE 28 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 2jmdA12 PHE 28 HZ -0.16 -0.06 -0.02 -0.04 7.32 7.04 2jmdA12 CYS 29 H 0.19 0.15 0.27 -0.55 8.50 8.57 2jmdA12 CYS 29 HA 0.09 0.01 1.02 -0.75 4.58 4.95 2jmdA12 CYS 29 HB2 0.07 -0.06 0.24 -0.04 2.97 3.18 2jmdA12 CYS 29 HB3 0.06 0.07 0.24 -0.04 2.97 3.31 2jmdA12 LYS 30 H 0.08 0.18 0.20 -0.55 8.42 8.32 2jmdA12 LYS 30 HA 0.06 0.16 0.23 -0.75 4.32 4.02 2jmdA12 LYS 30 HB2 0.07 0.05 0.10 -0.04 1.87 2.05 2jmdA12 LYS 30 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 2jmdA12 LYS 30 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 2jmdA12 LYS 30 HG3 0.04 0.08 0.06 -0.04 1.46 1.60 2jmdA12 LYS 30 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2jmdA12 LYS 30 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2jmdA12 LYS 30 HE2 0.03 0.03 0.00 -0.04 2.99 3.00 2jmdA12 LYS 30 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2jmdA12 ALA 31 H 0.04 -0.13 -0.48 -0.55 8.40 7.28 2jmdA12 ALA 31 HA 0.01 0.29 0.86 -0.75 4.34 4.75 2jmdA12 ALA 31 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 2jmdA12 CYS 32 H 0.04 -0.10 -0.12 -0.55 8.50 7.77 2jmdA12 CYS 32 HA 0.00 0.28 0.67 -0.75 4.58 4.78 2jmdA12 CYS 32 HB2 0.09 -0.12 0.21 -0.04 2.97 3.11 2jmdA12 CYS 32 HB3 0.04 0.08 0.03 -0.04 2.97 3.09 2jmdA12 ILE 33 H 0.01 0.46 0.05 -0.55 8.25 8.22 2jmdA12 ILE 33 HA -0.27 0.13 0.34 -0.75 4.18 3.63 2jmdA12 ILE 33 HB -0.19 -0.10 0.06 -0.04 1.89 1.62 2jmdA12 ILE 33 HG12 -0.24 0.04 -0.11 -0.04 1.49 1.14 2jmdA12 ILE 33 HG13 -0.21 0.03 -0.20 -0.04 1.21 0.79 2jmdA12 ILE 33 HG23 0.01 0.09 -0.08 -0.04 0.93 0.90 2jmdA12 ILE 33 HD13 -1.03 -0.00 0.01 -0.04 0.88 -0.18 2jmdA12 ILE 34 H -0.04 0.17 -0.33 -0.55 8.25 7.50 2jmdA12 ILE 34 HA -0.06 0.07 0.35 -0.75 4.18 3.78 2jmdA12 ILE 34 HB -0.01 0.08 0.13 -0.04 1.89 2.05 2jmdA12 ILE 34 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2jmdA12 ILE 34 HG13 -0.00 -0.08 0.06 -0.04 1.21 1.15 2jmdA12 ILE 34 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 2jmdA12 ILE 34 HD13 0.01 0.05 0.07 -0.04 0.88 0.96 2jmdA12 LYS 35 H -0.04 0.19 -0.50 -0.55 8.42 7.52 2jmdA12 LYS 35 HA -0.05 0.08 0.28 -0.75 4.32 3.88 2jmdA12 LYS 35 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.88 2jmdA12 LYS 35 HB3 -0.03 0.12 0.09 -0.04 1.79 1.93 2jmdA12 LYS 35 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 2jmdA12 LYS 35 HG3 -0.03 0.01 0.13 -0.04 1.46 1.53 2jmdA12 LYS 35 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 2jmdA12 LYS 35 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 2jmdA12 LYS 35 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jmdA12 LYS 35 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 2jmdA12 SER 36 H -0.10 0.16 -0.87 -0.55 8.46 7.10 2jmdA12 SER 36 HA -0.09 0.17 0.99 -0.75 4.49 4.82 2jmdA12 SER 36 HB2 -0.18 0.05 0.17 -0.04 3.95 3.95 2jmdA12 SER 36 HB3 -0.12 -0.02 0.17 -0.04 3.93 3.91 2jmdA12 ILE 37 H -0.14 0.28 0.03 -0.55 8.25 7.86 2jmdA12 ILE 37 HA -0.21 0.58 0.88 -0.75 4.18 4.67 2jmdA12 ILE 37 HB -0.17 -0.03 0.10 -0.04 1.89 1.75 2jmdA12 ILE 37 HG12 -0.12 0.19 0.10 -0.04 1.49 1.62 2jmdA12 ILE 37 HG13 -0.13 0.01 -0.11 -0.04 1.21 0.94 2jmdA12 ILE 37 HG23 -0.15 0.05 -0.06 -0.04 0.93 0.73 2jmdA12 ILE 37 HD13 -0.01 -0.04 -0.31 -0.04 0.88 0.48 2jmdA12 ARG 38 H -0.18 0.49 0.11 -0.55 8.46 8.33 2jmdA12 ARG 38 HA -0.43 0.22 0.85 -0.75 4.34 4.23 2jmdA12 ARG 38 HB2 -0.03 0.00 0.14 -0.04 1.90 1.97 2jmdA12 ARG 38 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.66 2jmdA12 ARG 38 HG2 -0.07 0.35 0.02 -0.04 1.67 1.92 2jmdA12 ARG 38 HG3 -0.05 0.02 -0.21 -0.04 1.67 1.38 2jmdA12 ARG 38 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2jmdA12 ARG 38 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2jmdA12 ASP 39 H -0.16 -0.03 -0.67 -0.55 8.40 6.99 2jmdA12 ASP 39 HA -0.06 0.20 0.81 -0.75 4.63 4.84 2jmdA12 ASP 39 HB2 -0.06 -0.08 -0.13 -0.04 2.71 2.40 2jmdA12 ASP 39 HB3 -0.07 0.01 -0.02 -0.04 2.70 2.57 2jmdA12 ALA 40 H -0.10 0.18 -0.08 -0.55 8.40 7.85 2jmdA12 ALA 40 HA -0.05 0.12 0.71 -0.75 4.34 4.38 2jmdA12 ALA 40 HB3 -0.06 0.03 0.18 -0.04 1.41 1.52 2jmdA12 GLY 41 H -0.11 0.47 0.27 -0.55 8.43 8.51 2jmdA12 GLY 41 HA2 -0.06 0.10 0.32 -0.51 4.01 3.86 2jmdA12 GLY 41 HA3 -0.04 0.03 0.27 -0.51 4.01 3.77 2jmdA12 HIS 42 H 0.09 0.12 0.09 -0.55 8.41 8.16 2jmdA12 HIS 42 HA -0.04 0.14 0.75 -0.75 4.63 4.72 2jmdA12 HIS 42 HB2 -0.02 -0.07 0.23 -0.04 3.26 3.36 2jmdA12 HIS 42 HB3 -0.03 0.14 0.21 -0.04 3.20 3.48 2jmdA12 HIS 42 HD2 -0.03 -0.11 0.10 -0.04 6.97 6.88 2jmdA12 HIS 42 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.72 2jmdA12 LYS 43 H -0.06 0.72 0.26 -0.55 8.42 8.78 2jmdA12 LYS 43 HA -0.00 0.06 0.67 -0.75 4.32 4.29 2jmdA12 LYS 43 HB2 -0.01 0.01 -0.37 -0.04 1.87 1.45 2jmdA12 LYS 43 HB3 0.00 0.03 -0.41 -0.04 1.79 1.37 2jmdA12 LYS 43 HG2 -0.04 -0.04 -0.33 -0.04 1.46 1.01 2jmdA12 LYS 43 HG3 -0.05 -0.01 -0.43 -0.04 1.46 0.92 2jmdA12 LYS 43 HD2 -0.02 -0.00 -0.17 -0.04 1.69 1.45 2jmdA12 LYS 43 HD3 -0.02 0.04 -0.18 -0.04 1.68 1.49 2jmdA12 LYS 43 HE2 0.00 0.03 -0.21 -0.04 2.99 2.76 2jmdA12 LYS 43 HE3 -0.01 -0.07 -0.21 -0.04 2.99 2.66 2jmdA12 CYS 44 H -0.03 0.56 0.15 -0.55 8.50 8.63 2jmdA12 CYS 44 HA -0.22 0.19 0.73 -0.75 4.58 4.52 2jmdA12 CYS 44 HB2 -0.08 -0.11 0.03 -0.04 2.97 2.77 2jmdA12 CYS 44 HB3 -0.04 0.03 0.06 -0.04 2.97 2.98 2jmdA12 PRO 45 HA -0.05 0.15 0.20 -0.51 4.44 4.22 2jmdA12 PRO 45 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 2jmdA12 PRO 45 HB3 -0.07 0.09 0.10 -0.04 2.02 2.10 2jmdA12 PRO 45 HG2 0.04 -0.03 0.03 -0.04 2.03 2.04 2jmdA12 PRO 45 HG3 -0.16 0.03 0.06 -0.04 2.03 1.92 2jmdA12 PRO 45 HD2 -0.47 -0.02 0.22 -0.04 3.68 3.36 2jmdA12 PRO 45 HD3 -0.28 0.30 0.26 -0.04 3.65 3.88 2jmdA12 VAL 46 H -0.02 -0.06 -0.45 -0.55 8.24 7.17 2jmdA12 VAL 46 HA -0.01 0.22 0.61 -0.75 4.13 4.20 2jmdA12 VAL 46 HB -0.05 0.13 -0.01 -0.04 2.12 2.14 2jmdA12 VAL 46 HG13 0.05 -0.00 -0.01 -0.04 0.97 0.97 2jmdA12 VAL 46 HG23 -0.34 -0.05 0.02 -0.04 0.95 0.54 2jmdA12 ASP 47 H -0.14 -0.04 -0.02 -0.55 8.40 7.65 2jmdA12 ASP 47 HA 0.01 0.29 0.71 -0.75 4.63 4.89 2jmdA12 ASP 47 HB2 0.07 0.05 0.11 -0.04 2.71 2.90 2jmdA12 ASP 47 HB3 0.08 0.07 -0.03 -0.04 2.70 2.79 2jmdA12 ASN 48 H -0.04 0.21 -0.22 -0.55 8.53 7.94 2jmdA12 ASN 48 HA -0.02 0.14 0.17 -0.75 4.76 4.29 2jmdA12 ASN 48 HB2 0.00 0.12 -0.33 -0.04 2.88 2.63 2jmdA12 ASN 48 HB3 -0.00 -0.05 0.10 -0.04 2.79 2.79 2jmdA12 ASN 48 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 2jmdA12 ASN 48 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.55 2jmdA12 GLU 49 H 0.01 -0.08 -0.27 -0.55 8.60 7.71 2jmdA12 GLU 49 HA 0.02 0.24 0.88 -0.75 4.29 4.68 2jmdA12 GLU 49 HB2 0.06 -0.14 -0.01 -0.04 2.09 1.96 2jmdA12 GLU 49 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 2jmdA12 GLU 49 HG2 0.04 0.07 -0.02 -0.04 2.34 2.39 2jmdA12 GLU 49 HG3 0.05 0.07 -0.12 -0.04 2.34 2.30 2jmdA12 ILE 50 H 0.02 0.14 0.16 -0.55 8.25 8.01 2jmdA12 ILE 50 HA 0.02 0.25 0.60 -0.75 4.18 4.30 2jmdA12 ILE 50 HB 0.01 -0.07 0.17 -0.04 1.89 1.97 2jmdA12 ILE 50 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 2jmdA12 ILE 50 HG13 0.02 0.08 0.03 -0.04 1.21 1.31 2jmdA12 ILE 50 HG23 0.02 0.03 -0.10 -0.04 0.93 0.83 2jmdA12 ILE 50 HD13 0.01 -0.02 0.10 -0.04 0.88 0.93 2jmdA12 LEU 51 H 0.04 0.54 -0.19 -0.55 8.37 8.21 2jmdA12 LEU 51 HA 0.03 0.14 0.86 -0.75 4.35 4.62 2jmdA12 LEU 51 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.40 2jmdA12 LEU 51 HB3 -0.02 -0.01 -0.22 -0.04 1.64 1.35 2jmdA12 LEU 51 HG 0.01 0.07 -0.39 -0.04 1.64 1.28 2jmdA12 LEU 51 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 2jmdA12 LEU 51 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.60 2jmdA12 LEU 52 H 0.02 0.18 0.11 -0.55 8.37 8.14 2jmdA12 LEU 52 HA 0.07 0.24 0.87 -0.75 4.35 4.77 2jmdA12 LEU 52 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 2jmdA12 LEU 52 HB3 -0.03 -0.11 0.03 -0.04 1.64 1.48 2jmdA12 LEU 52 HG -0.11 0.05 -0.03 -0.04 1.64 1.52 2jmdA12 LEU 52 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.62 2jmdA12 LEU 52 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 2jmdA12 GLU 53 H 0.08 0.22 0.14 -0.55 8.60 8.49 2jmdA12 GLU 53 HA 0.03 0.08 0.24 -0.75 4.29 3.89 2jmdA12 GLU 53 HB2 0.04 -0.03 0.13 -0.04 2.09 2.20 2jmdA12 GLU 53 HB3 0.03 0.06 0.01 -0.04 1.99 2.04 2jmdA12 GLU 53 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 2jmdA12 GLU 53 HG3 0.22 0.01 0.03 -0.04 2.34 2.56 2jmdA12 ASN 54 H -0.01 0.04 -0.09 -0.55 8.53 7.92 2jmdA12 ASN 54 HA -0.03 0.13 0.40 -0.75 4.76 4.51 2jmdA12 ASN 54 HB2 -0.03 -0.01 0.08 -0.04 2.88 2.88 2jmdA12 ASN 54 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.69 2jmdA12 ASN 54 HD21 -0.06 -0.02 -0.29 -0.04 7.03 6.62 2jmdA12 ASN 54 HD22 -0.06 0.01 -0.09 -0.04 7.74 7.57 2jmdA12 GLN 55 H -0.04 0.03 -0.59 -0.55 8.47 7.33 2jmdA12 GLN 55 HA -0.16 0.11 0.19 -0.75 4.36 3.75 2jmdA12 GLN 55 HB2 -0.03 0.03 0.07 -0.04 2.15 2.17 2jmdA12 GLN 55 HB3 -0.07 0.01 0.11 -0.04 2.02 2.02 2jmdA12 GLN 55 HG2 -0.04 -0.14 -0.03 -0.04 2.40 2.15 2jmdA12 GLN 55 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 2jmdA12 GLN 55 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 2jmdA12 GLN 55 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.59 2jmdA12 LEU 56 H -0.04 0.15 -0.62 -0.55 8.37 7.31 2jmdA12 LEU 56 HA 0.05 -0.01 0.45 -0.75 4.35 4.10 2jmdA12 LEU 56 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 2jmdA12 LEU 56 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.56 2jmdA12 LEU 56 HG 0.01 0.11 -0.01 -0.04 1.64 1.71 2jmdA12 LEU 56 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.81 2jmdA12 LEU 56 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.73 2jmdA12 PHE 57 H 0.29 0.34 0.22 -0.55 8.34 8.64 2jmdA12 PHE 57 HA 0.03 0.14 0.52 -0.75 4.62 4.56 2jmdA12 PHE 57 HB2 0.05 -0.06 0.22 -0.04 3.15 3.31 2jmdA12 PHE 57 HB3 0.04 0.05 0.13 -0.04 3.06 3.24 2jmdA12 PHE 57 HD2 0.04 0.14 0.04 -0.04 7.28 7.46 2jmdA12 PHE 57 HE2 0.02 -0.07 -0.06 -0.04 7.38 7.23 2jmdA12 PHE 57 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.24 2jmdA12 PRO 58 HA 0.08 -0.00 0.39 -0.51 4.44 4.40 2jmdA12 PRO 58 HB2 0.09 0.05 -0.06 -0.04 2.28 2.32 2jmdA12 PRO 58 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 2jmdA12 PRO 58 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 2jmdA12 PRO 58 HG3 0.06 0.06 0.09 -0.04 2.03 2.19 2jmdA12 PRO 58 HD2 0.28 0.08 0.19 -0.04 3.68 4.19 2jmdA12 PRO 58 HD3 0.12 0.18 0.23 -0.04 3.65 4.14 2jmdA12 ASP 59 H 0.07 0.04 0.12 -0.55 8.40 8.10 2jmdA12 ASP 59 HA 0.11 0.07 0.30 -0.75 4.63 4.36 2jmdA12 ASP 59 HB2 0.10 0.15 0.17 -0.04 2.71 3.09 2jmdA12 ASP 59 HB3 0.08 -0.18 0.14 -0.04 2.70 2.70 2jmdA12 ASN 60 H 0.11 0.43 0.42 -0.55 8.53 8.95 2jmdA12 ASN 60 HA 0.07 0.03 0.48 -0.75 4.76 4.59 2jmdA12 ASN 60 HB2 0.07 0.03 0.20 -0.04 2.88 3.15 2jmdA12 ASN 60 HB3 0.11 -0.01 0.23 -0.04 2.79 3.08 2jmdA12 ASN 60 HD21 0.14 -0.02 -0.18 -0.04 7.03 6.92 2jmdA12 ASN 60 HD22 0.08 -0.04 -0.07 -0.04 7.74 7.66 2jmdA12 PHE 61 H 0.22 0.25 -0.09 -0.55 8.34 8.17 2jmdA12 PHE 61 HA 0.02 0.00 0.32 -0.75 4.62 4.21 2jmdA12 PHE 61 HB2 0.03 -0.10 -0.09 -0.04 3.15 2.95 2jmdA12 PHE 61 HB3 0.03 -0.01 -0.34 -0.04 3.06 2.69 2jmdA12 PHE 61 HD2 0.01 0.11 -0.04 -0.04 7.28 7.32 2jmdA12 PHE 61 HE2 0.00 -0.07 0.04 -0.04 7.38 7.31 2jmdA12 PHE 61 HZ 0.00 -0.06 0.02 -0.04 7.32 7.24 2jmdA12 ALA 62 H -0.58 0.06 0.17 -0.55 8.40 7.49 2jmdA12 ALA 62 HA -0.18 0.10 0.49 -0.75 4.34 4.00 2jmdA12 ALA 62 HB3 -0.28 0.00 0.10 -0.04 1.41 1.19 2jmdA12 LYS 63 H -0.11 0.15 0.09 -0.55 8.42 8.00 2jmdA12 LYS 63 HA -0.03 0.23 0.35 -0.75 4.32 4.12 2jmdA12 LYS 63 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 2jmdA12 LYS 63 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 2jmdA12 LYS 63 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 2jmdA12 LYS 63 HG3 0.05 0.06 -0.03 -0.04 1.46 1.50 2jmdA12 LYS 63 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2jmdA12 LYS 63 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.61 2jmdA12 LYS 63 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2jmdA12 LYS 63 HE3 0.03 -0.03 0.01 -0.04 2.99 2.95