============================================================================= 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 20.208 -18.168 -15.867 -99.200 -91.000 HIS 26 0.900 8.836 -9.275 -14.190 -99.200 -91.000 PHE 28 1.000 8.288 -11.993 -19.355 -99.200 -91.000 HIS 42 0.900 1.270 -4.050 -27.436 -99.200 -91.000 PHE 57 1.000 16.007 -2.970 -22.004 -99.200 -91.000 PHE 61 1.000 20.864 -17.153 -22.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA28 GLY 1 HA2 0.01 -0.08 0.15 -0.51 4.01 3.58 2jmdA28 GLY 1 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 2jmdA28 PRO 2 HA 0.01 0.02 0.45 -0.51 4.44 4.41 2jmdA28 PRO 2 HB2 0.01 0.06 -0.08 -0.04 2.28 2.23 2jmdA28 PRO 2 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 2jmdA28 PRO 2 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2jmdA28 PRO 2 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2jmdA28 PRO 2 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 2jmdA28 PRO 2 HD3 0.01 0.07 0.13 -0.04 3.65 3.81 2jmdA28 LEU 3 H 0.01 0.11 0.17 -0.55 8.37 8.12 2jmdA28 LEU 3 HA 0.03 0.13 0.63 -0.75 4.35 4.38 2jmdA28 LEU 3 HB2 0.02 0.08 0.08 -0.04 1.64 1.77 2jmdA28 LEU 3 HB3 0.02 0.01 0.17 -0.04 1.64 1.80 2jmdA28 LEU 3 HG 0.04 -0.08 -0.14 -0.04 1.64 1.41 2jmdA28 LEU 3 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 2jmdA28 LEU 3 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2jmdA28 GLY 4 H 0.03 0.17 0.10 -0.55 8.43 8.19 2jmdA28 GLY 4 HA2 0.02 0.13 0.44 -0.51 4.01 4.09 2jmdA28 GLY 4 HA3 0.02 0.06 0.36 -0.51 4.01 3.93 2jmdA28 SER 5 H 0.06 0.10 0.08 -0.55 8.46 8.16 2jmdA28 SER 5 HA 0.06 0.19 0.53 -0.75 4.49 4.51 2jmdA28 SER 5 HB2 0.18 -0.00 0.05 -0.04 3.95 4.14 2jmdA28 SER 5 HB3 0.32 -0.00 0.11 -0.04 3.93 4.31 2jmdA28 LYS 6 H -0.05 0.20 0.16 -0.55 8.42 8.17 2jmdA28 LYS 6 HA -0.07 0.18 0.52 -0.75 4.32 4.20 2jmdA28 LYS 6 HB2 -0.17 0.04 0.21 -0.04 1.87 1.90 2jmdA28 LYS 6 HB3 -0.11 0.06 0.12 -0.04 1.79 1.82 2jmdA28 LYS 6 HG2 -0.24 -0.04 0.10 -0.04 1.46 1.24 2jmdA28 LYS 6 HG3 -0.61 0.01 -0.09 -0.04 1.46 0.73 2jmdA28 LYS 6 HD2 -0.22 0.01 0.01 -0.04 1.69 1.45 2jmdA28 LYS 6 HD3 -0.19 0.02 0.04 -0.04 1.68 1.51 2jmdA28 LYS 6 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.90 2jmdA28 LYS 6 HE3 -0.08 0.01 0.02 -0.04 2.99 2.91 2jmdA28 TYR 7 H 0.11 0.05 -0.84 -0.55 8.29 7.05 2jmdA28 TYR 7 HA 0.00 0.22 0.67 -0.75 4.56 4.69 2jmdA28 TYR 7 HB2 0.05 0.01 0.01 -0.04 3.06 3.09 2jmdA28 TYR 7 HB3 0.10 -0.00 0.17 -0.04 2.98 3.21 2jmdA28 TYR 7 HD2 0.00 -0.04 -0.02 -0.04 7.15 7.05 2jmdA28 TYR 7 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.73 2jmdA28 GLU 8 H 0.02 0.22 -0.63 -0.55 8.60 7.66 2jmdA28 GLU 8 HA 0.07 0.01 0.63 -0.75 4.29 4.25 2jmdA28 GLU 8 HB2 0.04 0.10 -0.08 -0.04 2.09 2.12 2jmdA28 GLU 8 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 2jmdA28 GLU 8 HG2 0.02 -0.09 -0.52 -0.04 2.34 1.71 2jmdA28 GLU 8 HG3 0.04 0.08 -0.35 -0.04 2.34 2.06 2jmdA28 CYS 9 H 0.05 0.08 -0.16 -0.55 8.50 7.93 2jmdA28 CYS 9 HA 0.01 0.36 0.75 -0.75 4.58 4.94 2jmdA28 CYS 9 HB2 0.09 0.04 -0.21 -0.04 2.97 2.85 2jmdA28 CYS 9 HB3 0.07 -0.10 0.15 -0.04 2.97 3.05 2jmdA28 PRO 10 HA 0.03 0.15 0.24 -0.51 4.44 4.34 2jmdA28 PRO 10 HB2 0.04 0.07 -0.04 -0.04 2.28 2.30 2jmdA28 PRO 10 HB3 -0.01 0.10 0.05 -0.04 2.02 2.13 2jmdA28 PRO 10 HG2 0.24 -0.06 0.05 -0.04 2.03 2.22 2jmdA28 PRO 10 HG3 -0.11 0.09 0.08 -0.04 2.03 2.04 2jmdA28 PRO 10 HD2 -0.06 0.06 0.32 -0.04 3.68 3.97 2jmdA28 PRO 10 HD3 -0.09 0.42 0.23 -0.04 3.65 4.18 2jmdA28 ILE 11 H 0.18 -0.01 -0.31 -0.55 8.25 7.57 2jmdA28 ILE 11 HA 0.04 0.22 0.59 -0.75 4.18 4.27 2jmdA28 ILE 11 HB 0.10 -0.21 0.05 -0.04 1.89 1.79 2jmdA28 ILE 11 HG12 -0.06 0.12 0.01 -0.04 1.49 1.52 2jmdA28 ILE 11 HG13 0.17 -0.07 -0.01 -0.04 1.21 1.26 2jmdA28 ILE 11 HG23 -0.02 0.06 -0.13 -0.04 0.93 0.80 2jmdA28 ILE 11 HD13 -0.37 0.02 -0.16 -0.04 0.88 0.33 2jmdA28 CYS 12 H 0.07 -0.02 -0.11 -0.55 8.50 7.88 2jmdA28 CYS 12 HA 0.02 0.29 0.70 -0.75 4.58 4.84 2jmdA28 CYS 12 HB2 0.03 0.10 0.08 -0.04 2.97 3.14 2jmdA28 CYS 12 HB3 0.03 -0.02 0.02 -0.04 2.97 2.97 2jmdA28 LEU 13 H 0.04 0.32 0.01 -0.55 8.37 8.20 2jmdA28 LEU 13 HA 0.03 0.03 0.18 -0.75 4.35 3.83 2jmdA28 LEU 13 HB2 0.02 0.24 0.06 -0.04 1.64 1.91 2jmdA28 LEU 13 HB3 0.02 -0.01 0.20 -0.04 1.64 1.81 2jmdA28 LEU 13 HG 0.02 -0.04 -0.03 -0.04 1.64 1.54 2jmdA28 LEU 13 HD13 0.02 0.00 -0.32 -0.04 0.93 0.59 2jmdA28 LEU 13 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2jmdA28 MET 14 H 0.04 -0.12 -0.30 -0.55 8.47 7.54 2jmdA28 MET 14 HA 0.02 0.26 0.74 -0.75 4.52 4.79 2jmdA28 MET 14 HB2 0.03 -0.20 0.20 -0.04 2.15 2.14 2jmdA28 MET 14 HB3 0.02 0.04 0.03 -0.04 2.03 2.09 2jmdA28 MET 14 HG2 0.02 0.10 -0.16 -0.04 2.63 2.55 2jmdA28 MET 14 HG3 0.02 -0.04 0.00 -0.04 2.56 2.50 2jmdA28 MET 14 HE3 0.01 0.09 -0.19 -0.04 2.10 1.98 2jmdA28 ALA 15 H 0.05 0.18 0.24 -0.55 8.40 8.32 2jmdA28 ALA 15 HA 0.07 0.06 0.52 -0.75 4.34 4.24 2jmdA28 ALA 15 HB3 0.05 0.09 -0.08 -0.04 1.41 1.44 2jmdA28 LEU 16 H 0.14 0.96 0.23 -0.55 8.37 9.15 2jmdA28 LEU 16 HA 0.12 -0.14 0.60 -0.75 4.35 4.17 2jmdA28 LEU 16 HB2 0.27 0.15 0.11 -0.04 1.64 2.13 2jmdA28 LEU 16 HB3 0.19 -0.17 -0.09 -0.04 1.64 1.53 2jmdA28 LEU 16 HG 0.09 0.06 -0.81 -0.04 1.64 0.94 2jmdA28 LEU 16 HD13 0.05 0.03 -0.10 -0.04 0.93 0.87 2jmdA28 LEU 16 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.45 2jmdA28 ARG 17 H 0.09 0.09 0.23 -0.55 8.46 8.32 2jmdA28 ARG 17 HA 0.01 0.24 0.49 -0.75 4.34 4.32 2jmdA28 ARG 17 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 2jmdA28 ARG 17 HB3 0.05 -0.24 0.20 -0.04 1.80 1.77 2jmdA28 ARG 17 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 2jmdA28 ARG 17 HG3 -0.00 0.03 -0.16 -0.04 1.67 1.49 2jmdA28 ARG 17 HD2 -0.06 0.06 0.10 -0.04 3.22 3.28 2jmdA28 ARG 17 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 2jmdA28 GLU 18 H 0.12 -0.19 0.12 -0.55 8.60 8.10 2jmdA28 GLU 18 HA 0.12 0.35 0.86 -0.75 4.29 4.87 2jmdA28 GLU 18 HB2 0.11 -0.22 0.15 -0.04 2.09 2.09 2jmdA28 GLU 18 HB3 0.11 0.15 0.08 -0.04 1.99 2.28 2jmdA28 GLU 18 HG2 0.05 -0.16 -0.07 -0.04 2.34 2.12 2jmdA28 GLU 18 HG3 0.05 0.00 0.05 -0.04 2.34 2.41 2jmdA28 ALA 19 H 0.20 -0.26 -0.16 -0.55 8.40 7.63 2jmdA28 ALA 19 HA 0.12 -0.02 0.21 -0.75 4.34 3.90 2jmdA28 ALA 19 HB3 0.10 0.05 -0.02 -0.04 1.41 1.50 2jmdA28 VAL 20 H 0.13 0.60 0.15 -0.55 8.24 8.58 2jmdA28 VAL 20 HA 0.11 0.28 0.87 -0.75 4.13 4.64 2jmdA28 VAL 20 HB 0.10 0.22 -0.05 -0.04 2.12 2.35 2jmdA28 VAL 20 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.86 2jmdA28 VAL 20 HG23 0.15 -0.01 -0.11 -0.04 0.95 0.94 2jmdA28 GLN 21 H 0.15 0.30 0.09 -0.55 8.47 8.46 2jmdA28 GLN 21 HA 0.10 0.21 0.70 -0.75 4.36 4.61 2jmdA28 GLN 21 HB2 0.07 -0.02 0.01 -0.04 2.15 2.17 2jmdA28 GLN 21 HB3 0.25 0.02 0.07 -0.04 2.02 2.31 2jmdA28 GLN 21 HG2 0.25 0.18 -0.14 -0.04 2.40 2.65 2jmdA28 GLN 21 HG3 0.06 -0.02 -0.13 -0.04 2.39 2.26 2jmdA28 GLN 21 HE21 0.03 0.08 -0.04 -0.04 6.97 7.00 2jmdA28 GLN 21 HE22 -0.08 -0.03 -0.02 -0.04 7.69 7.52 2jmdA28 THR 22 H 0.15 0.58 0.27 -0.55 8.28 8.73 2jmdA28 THR 22 HA -0.04 0.32 0.80 -0.75 4.39 4.71 2jmdA28 THR 22 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 2jmdA28 THR 22 HG23 0.23 0.02 -0.18 -0.04 1.22 1.26 2jmdA28 PRO 23 HA 0.32 0.14 0.33 -0.51 4.44 4.73 2jmdA28 PRO 23 HB2 0.06 -0.00 0.02 -0.04 2.28 2.31 2jmdA28 PRO 23 HB3 0.10 0.06 0.10 -0.04 2.02 2.25 2jmdA28 PRO 23 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2jmdA28 PRO 23 HG3 -0.07 0.15 0.13 -0.04 2.03 2.19 2jmdA28 PRO 23 HD2 0.02 0.01 0.14 -0.04 3.68 3.82 2jmdA28 PRO 23 HD3 -0.15 0.28 0.11 -0.04 3.65 3.85 2jmdA28 CYS 24 H 0.07 0.05 -0.26 -0.55 8.50 7.81 2jmdA28 CYS 24 HA -0.02 0.18 0.46 -0.75 4.58 4.45 2jmdA28 CYS 24 HB2 -0.13 0.06 0.05 -0.04 2.97 2.91 2jmdA28 CYS 24 HB3 0.02 0.04 0.04 -0.04 2.97 3.03 2jmdA28 GLY 25 H 0.04 0.35 -0.45 -0.55 8.43 7.82 2jmdA28 GLY 25 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 2jmdA28 GLY 25 HA3 -0.10 0.19 0.75 -0.51 4.01 4.34 2jmdA28 HIS 26 H -0.04 -0.08 -0.16 -0.55 8.41 7.58 2jmdA28 HIS 26 HA -0.18 0.19 0.64 -0.75 4.63 4.54 2jmdA28 HIS 26 HB2 0.11 -0.10 0.03 -0.04 3.26 3.26 2jmdA28 HIS 26 HB3 -0.54 0.02 -0.03 -0.04 3.20 2.61 2jmdA28 HIS 26 HD2 -0.11 0.08 -0.03 -0.04 6.97 6.87 2jmdA28 HIS 26 HE1 0.05 0.02 -0.09 -0.04 7.75 7.68 2jmdA28 ARG 27 H -0.33 0.23 0.21 -0.55 8.46 8.02 2jmdA28 ARG 27 HA -0.06 0.45 0.89 -0.75 4.34 4.87 2jmdA28 ARG 27 HB2 -0.13 0.05 0.05 -0.04 1.90 1.82 2jmdA28 ARG 27 HB3 -0.04 -0.12 -0.16 -0.04 1.80 1.43 2jmdA28 ARG 27 HG2 -0.01 0.01 -0.32 -0.04 1.67 1.30 2jmdA28 ARG 27 HG3 -0.07 0.10 -0.36 -0.04 1.67 1.30 2jmdA28 ARG 27 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 2jmdA28 ARG 27 HD3 -0.08 0.04 -0.08 -0.04 3.22 3.06 2jmdA28 PHE 28 H 0.11 0.57 0.24 -0.55 8.34 8.71 2jmdA28 PHE 28 HA 0.04 0.13 0.84 -0.75 4.62 4.88 2jmdA28 PHE 28 HB2 0.03 0.11 0.01 -0.04 3.15 3.26 2jmdA28 PHE 28 HB3 0.02 -0.18 0.18 -0.04 3.06 3.04 2jmdA28 PHE 28 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.15 2jmdA28 PHE 28 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.25 2jmdA28 PHE 28 HZ -0.17 -0.07 -0.05 -0.04 7.32 6.99 2jmdA28 CYS 29 H 0.21 0.14 0.26 -0.55 8.50 8.57 2jmdA28 CYS 29 HA 0.12 -0.01 0.92 -0.75 4.58 4.86 2jmdA28 CYS 29 HB2 0.08 -0.06 0.23 -0.04 2.97 3.18 2jmdA28 CYS 29 HB3 0.07 0.08 0.27 -0.04 2.97 3.36 2jmdA28 LYS 30 H 0.07 0.18 0.21 -0.55 8.42 8.34 2jmdA28 LYS 30 HA 0.06 0.17 0.31 -0.75 4.32 4.10 2jmdA28 LYS 30 HB2 0.06 0.05 0.11 -0.04 1.87 2.05 2jmdA28 LYS 30 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 2jmdA28 LYS 30 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 2jmdA28 LYS 30 HG3 0.04 0.04 0.08 -0.04 1.46 1.59 2jmdA28 LYS 30 HD2 0.03 0.06 0.01 -0.04 1.69 1.74 2jmdA28 LYS 30 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 2jmdA28 LYS 30 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2jmdA28 LYS 30 HE3 0.02 0.05 -0.01 -0.04 2.99 3.02 2jmdA28 ALA 31 H 0.04 -0.14 -0.44 -0.55 8.40 7.32 2jmdA28 ALA 31 HA 0.01 0.30 0.91 -0.75 4.34 4.80 2jmdA28 ALA 31 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2jmdA28 CYS 32 H 0.04 -0.09 -0.16 -0.55 8.50 7.75 2jmdA28 CYS 32 HA -0.01 0.30 0.58 -0.75 4.58 4.70 2jmdA28 CYS 32 HB2 0.10 -0.17 0.24 -0.04 2.97 3.09 2jmdA28 CYS 32 HB3 0.04 0.08 0.03 -0.04 2.97 3.09 2jmdA28 ILE 33 H 0.01 0.36 0.07 -0.55 8.25 8.14 2jmdA28 ILE 33 HA -0.32 0.15 0.40 -0.75 4.18 3.66 2jmdA28 ILE 33 HB -0.24 -0.08 0.05 -0.04 1.89 1.57 2jmdA28 ILE 33 HG12 -0.14 0.06 -0.12 -0.04 1.49 1.24 2jmdA28 ILE 33 HG13 -0.19 0.01 -0.19 -0.04 1.21 0.80 2jmdA28 ILE 33 HG23 0.04 0.10 -0.09 -0.04 0.93 0.93 2jmdA28 ILE 33 HD13 -0.92 0.00 -0.01 -0.04 0.88 -0.09 2jmdA28 ILE 34 H -0.04 0.12 -0.37 -0.55 8.25 7.41 2jmdA28 ILE 34 HA -0.06 0.08 0.37 -0.75 4.18 3.80 2jmdA28 ILE 34 HB -0.02 0.11 0.05 -0.04 1.89 1.99 2jmdA28 ILE 34 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 2jmdA28 ILE 34 HG13 -0.00 -0.11 -0.02 -0.04 1.21 1.04 2jmdA28 ILE 34 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 2jmdA28 ILE 34 HD13 0.01 0.10 0.07 -0.04 0.88 1.03 2jmdA28 LYS 35 H -0.05 0.21 -0.52 -0.55 8.42 7.50 2jmdA28 LYS 35 HA -0.06 0.08 0.40 -0.75 4.32 3.99 2jmdA28 LYS 35 HB2 -0.04 0.18 0.14 -0.04 1.87 2.11 2jmdA28 LYS 35 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 2jmdA28 LYS 35 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.31 2jmdA28 LYS 35 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.47 2jmdA28 LYS 35 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2jmdA28 LYS 35 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2jmdA28 LYS 35 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2jmdA28 LYS 35 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2jmdA28 SER 36 H -0.12 0.19 -0.94 -0.55 8.46 7.04 2jmdA28 SER 36 HA -0.10 0.18 0.99 -0.75 4.49 4.81 2jmdA28 SER 36 HB2 -0.21 0.07 0.21 -0.04 3.95 3.97 2jmdA28 SER 36 HB3 -0.15 -0.01 0.19 -0.04 3.93 3.92 2jmdA28 ILE 37 H -0.15 0.26 0.08 -0.55 8.25 7.88 2jmdA28 ILE 37 HA -0.25 0.63 0.66 -0.75 4.18 4.47 2jmdA28 ILE 37 HB -0.30 -0.02 -0.00 -0.04 1.89 1.52 2jmdA28 ILE 37 HG12 -0.12 0.19 0.07 -0.04 1.49 1.59 2jmdA28 ILE 37 HG13 -0.15 0.02 -0.06 -0.04 1.21 0.98 2jmdA28 ILE 37 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.69 2jmdA28 ILE 37 HD13 0.00 -0.04 -0.23 -0.04 0.88 0.57 2jmdA28 ARG 38 H -0.17 0.57 0.18 -0.55 8.46 8.49 2jmdA28 ARG 38 HA -0.24 0.20 0.80 -0.75 4.34 4.34 2jmdA28 ARG 38 HB2 -0.03 0.00 0.13 -0.04 1.90 1.96 2jmdA28 ARG 38 HB3 -0.05 -0.08 0.06 -0.04 1.80 1.68 2jmdA28 ARG 38 HG2 -0.07 0.35 -0.01 -0.04 1.67 1.91 2jmdA28 ARG 38 HG3 -0.05 0.02 -0.31 -0.04 1.67 1.29 2jmdA28 ARG 38 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.09 2jmdA28 ARG 38 HD3 -0.02 -0.03 -0.11 -0.04 3.22 3.02 2jmdA28 ASP 39 H -0.14 -0.06 -0.69 -0.55 8.40 6.96 2jmdA28 ASP 39 HA -0.05 0.20 0.73 -0.75 4.63 4.75 2jmdA28 ASP 39 HB2 -0.06 -0.12 -0.13 -0.04 2.71 2.36 2jmdA28 ASP 39 HB3 -0.07 0.07 -0.20 -0.04 2.70 2.45 2jmdA28 ALA 40 H -0.10 0.09 -0.22 -0.55 8.40 7.62 2jmdA28 ALA 40 HA -0.05 0.16 0.83 -0.75 4.34 4.53 2jmdA28 ALA 40 HB3 -0.06 0.03 0.17 -0.04 1.41 1.52 2jmdA28 GLY 41 H -0.11 0.65 0.35 -0.55 8.43 8.77 2jmdA28 GLY 41 HA2 -0.07 0.13 0.49 -0.51 4.01 4.05 2jmdA28 GLY 41 HA3 -0.04 0.01 0.24 -0.51 4.01 3.72 2jmdA28 HIS 42 H 0.07 0.14 0.11 -0.55 8.41 8.19 2jmdA28 HIS 42 HA -0.04 0.08 0.58 -0.75 4.63 4.50 2jmdA28 HIS 42 HB2 -0.02 -0.06 0.24 -0.04 3.26 3.38 2jmdA28 HIS 42 HB3 -0.02 0.13 0.26 -0.04 3.20 3.53 2jmdA28 HIS 42 HD2 -0.03 -0.01 0.10 -0.04 6.97 6.99 2jmdA28 HIS 42 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 2jmdA28 LYS 43 H -0.05 0.79 0.23 -0.55 8.42 8.83 2jmdA28 LYS 43 HA 0.02 0.08 0.60 -0.75 4.32 4.26 2jmdA28 LYS 43 HB2 0.01 -0.00 -0.37 -0.04 1.87 1.47 2jmdA28 LYS 43 HB3 0.02 0.03 -0.32 -0.04 1.79 1.48 2jmdA28 LYS 43 HG2 -0.02 -0.04 -0.31 -0.04 1.46 1.06 2jmdA28 LYS 43 HG3 -0.02 -0.04 -0.42 -0.04 1.46 0.93 2jmdA28 LYS 43 HD2 0.01 0.00 -0.20 -0.04 1.69 1.45 2jmdA28 LYS 43 HD3 0.01 0.00 -0.21 -0.04 1.68 1.44 2jmdA28 LYS 43 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 2jmdA28 LYS 43 HE3 -0.00 0.02 -0.10 -0.04 2.99 2.87 2jmdA28 CYS 44 H 0.02 0.50 0.15 -0.55 8.50 8.62 2jmdA28 CYS 44 HA -0.17 0.23 0.85 -0.75 4.58 4.73 2jmdA28 CYS 44 HB2 0.20 -0.09 0.01 -0.04 2.97 3.05 2jmdA28 CYS 44 HB3 0.07 0.04 0.04 -0.04 2.97 3.08 2jmdA28 PRO 45 HA -0.03 0.13 0.13 -0.51 4.44 4.17 2jmdA28 PRO 45 HB2 -0.03 0.08 -0.04 -0.04 2.28 2.26 2jmdA28 PRO 45 HB3 -0.06 0.10 0.09 -0.04 2.02 2.11 2jmdA28 PRO 45 HG2 -0.04 -0.04 0.04 -0.04 2.03 1.96 2jmdA28 PRO 45 HG3 -0.12 0.08 0.07 -0.04 2.03 2.02 2jmdA28 PRO 45 HD2 -0.34 -0.02 0.20 -0.04 3.68 3.48 2jmdA28 PRO 45 HD3 -0.21 0.33 0.28 -0.04 3.65 4.00 2jmdA28 VAL 46 H 0.01 0.02 -0.32 -0.55 8.24 7.40 2jmdA28 VAL 46 HA -0.01 0.14 0.34 -0.75 4.13 3.85 2jmdA28 VAL 46 HB -0.36 -0.09 0.04 -0.04 2.12 1.66 2jmdA28 VAL 46 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 2jmdA28 VAL 46 HG23 -0.07 0.00 -0.01 -0.04 0.95 0.84 2jmdA28 ASP 47 H 0.09 0.03 -0.13 -0.55 8.40 7.85 2jmdA28 ASP 47 HA 0.08 0.29 0.82 -0.75 4.63 5.06 2jmdA28 ASP 47 HB2 0.11 0.05 0.10 -0.04 2.71 2.93 2jmdA28 ASP 47 HB3 0.25 0.04 -0.08 -0.04 2.70 2.86 2jmdA28 ASN 48 H 0.05 0.21 -0.19 -0.55 8.53 8.05 2jmdA28 ASN 48 HA 0.02 0.07 0.16 -0.75 4.76 4.27 2jmdA28 ASN 48 HB2 0.02 -0.04 0.10 -0.04 2.88 2.91 2jmdA28 ASN 48 HB3 0.02 0.04 -0.07 -0.04 2.79 2.73 2jmdA28 ASN 48 HD21 0.02 -0.07 0.08 -0.04 7.03 7.02 2jmdA28 ASN 48 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2jmdA28 GLU 49 H 0.07 -0.00 -0.23 -0.55 8.60 7.90 2jmdA28 GLU 49 HA 0.04 0.18 0.74 -0.75 4.29 4.50 2jmdA28 GLU 49 HB2 0.09 -0.16 0.02 -0.04 2.09 2.01 2jmdA28 GLU 49 HB3 0.05 0.08 -0.05 -0.04 1.99 2.03 2jmdA28 GLU 49 HG2 0.07 0.10 -0.16 -0.04 2.34 2.32 2jmdA28 GLU 49 HG3 0.06 -0.06 -0.03 -0.04 2.34 2.28 2jmdA28 ILE 50 H 0.03 0.15 0.16 -0.55 8.25 8.03 2jmdA28 ILE 50 HA 0.03 0.25 0.63 -0.75 4.18 4.34 2jmdA28 ILE 50 HB 0.01 -0.06 0.17 -0.04 1.89 1.98 2jmdA28 ILE 50 HG12 0.02 -0.01 0.11 -0.04 1.49 1.57 2jmdA28 ILE 50 HG13 0.01 -0.02 0.05 -0.04 1.21 1.22 2jmdA28 ILE 50 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 2jmdA28 ILE 50 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2jmdA28 LEU 51 H 0.05 0.66 -0.01 -0.55 8.37 8.53 2jmdA28 LEU 51 HA 0.02 0.14 0.92 -0.75 4.35 4.68 2jmdA28 LEU 51 HB2 0.03 -0.03 -0.20 -0.04 1.64 1.40 2jmdA28 LEU 51 HB3 0.01 -0.02 -0.20 -0.04 1.64 1.39 2jmdA28 LEU 51 HG 0.01 0.05 -0.40 -0.04 1.64 1.26 2jmdA28 LEU 51 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2jmdA28 LEU 51 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 2jmdA28 LEU 52 H -0.01 0.19 0.14 -0.55 8.37 8.14 2jmdA28 LEU 52 HA 0.05 0.25 0.92 -0.75 4.35 4.82 2jmdA28 LEU 52 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.62 2jmdA28 LEU 52 HB3 -0.05 -0.06 0.08 -0.04 1.64 1.56 2jmdA28 LEU 52 HG -0.07 0.03 -0.02 -0.04 1.64 1.55 2jmdA28 LEU 52 HD13 -0.18 0.05 -0.06 -0.04 0.93 0.70 2jmdA28 LEU 52 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.61 2jmdA28 GLU 53 H 0.04 0.22 0.12 -0.55 8.60 8.44 2jmdA28 GLU 53 HA 0.01 0.08 0.25 -0.75 4.29 3.87 2jmdA28 GLU 53 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 2jmdA28 GLU 53 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 2jmdA28 GLU 53 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2jmdA28 GLU 53 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2jmdA28 ASN 54 H -0.03 0.02 -0.19 -0.55 8.53 7.78 2jmdA28 ASN 54 HA -0.03 0.16 0.44 -0.75 4.76 4.57 2jmdA28 ASN 54 HB2 -0.04 -0.07 0.02 -0.04 2.88 2.75 2jmdA28 ASN 54 HB3 -0.03 0.07 -0.01 -0.04 2.79 2.79 2jmdA28 ASN 54 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2jmdA28 ASN 54 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 2jmdA28 GLN 55 H -0.08 0.09 -0.46 -0.55 8.47 7.47 2jmdA28 GLN 55 HA -0.27 0.08 0.40 -0.75 4.36 3.81 2jmdA28 GLN 55 HB2 -0.10 0.14 0.14 -0.04 2.15 2.29 2jmdA28 GLN 55 HB3 -0.18 -0.04 0.11 -0.04 2.02 1.87 2jmdA28 GLN 55 HG2 -0.07 0.06 0.03 -0.04 2.40 2.38 2jmdA28 GLN 55 HG3 -0.06 -0.10 0.03 -0.04 2.39 2.21 2jmdA28 GLN 55 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 2jmdA28 GLN 55 HE22 -0.01 0.08 0.03 -0.04 7.69 7.76 2jmdA28 LEU 56 H -0.14 0.18 -0.51 -0.55 8.37 7.35 2jmdA28 LEU 56 HA -0.19 0.08 0.54 -0.75 4.35 4.03 2jmdA28 LEU 56 HB2 -0.04 0.27 0.13 -0.04 1.64 1.96 2jmdA28 LEU 56 HB3 0.00 0.00 -0.10 -0.04 1.64 1.50 2jmdA28 LEU 56 HG 0.04 -0.04 -0.14 -0.04 1.64 1.46 2jmdA28 LEU 56 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 2jmdA28 LEU 56 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 2jmdA28 PHE 57 H -0.05 0.67 0.31 -0.55 8.34 8.71 2jmdA28 PHE 57 HA 0.03 0.15 0.54 -0.75 4.62 4.59 2jmdA28 PHE 57 HB2 0.02 -0.09 0.11 -0.04 3.15 3.15 2jmdA28 PHE 57 HB3 0.02 0.01 0.12 -0.04 3.06 3.17 2jmdA28 PHE 57 HD2 0.02 -0.04 -0.18 -0.04 7.28 7.03 2jmdA28 PHE 57 HE2 0.01 -0.07 -0.26 -0.04 7.38 7.02 2jmdA28 PHE 57 HZ 0.01 -0.09 -0.03 -0.04 7.32 7.17 2jmdA28 PRO 58 HA 0.09 -0.01 0.47 -0.51 4.44 4.48 2jmdA28 PRO 58 HB2 0.07 0.10 -0.01 -0.04 2.28 2.41 2jmdA28 PRO 58 HB3 0.07 -0.02 0.12 -0.04 2.02 2.16 2jmdA28 PRO 58 HG2 0.08 0.02 0.08 -0.04 2.03 2.18 2jmdA28 PRO 58 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 2jmdA28 PRO 58 HD2 0.18 0.09 0.19 -0.04 3.68 4.10 2jmdA28 PRO 58 HD3 0.23 0.17 0.22 -0.04 3.65 4.24 2jmdA28 ASP 59 H 0.09 0.02 0.17 -0.55 8.40 8.13 2jmdA28 ASP 59 HA 0.11 0.17 0.39 -0.75 4.63 4.55 2jmdA28 ASP 59 HB2 0.24 0.20 0.21 -0.04 2.71 3.31 2jmdA28 ASP 59 HB3 0.13 -0.11 0.17 -0.04 2.70 2.86 2jmdA28 ASN 60 H 0.01 0.38 0.33 -0.55 8.53 8.71 2jmdA28 ASN 60 HA -0.02 0.14 0.47 -0.75 4.76 4.60 2jmdA28 ASN 60 HB2 -0.06 0.02 0.14 -0.04 2.88 2.94 2jmdA28 ASN 60 HB3 -0.23 -0.04 0.09 -0.04 2.79 2.56 2jmdA28 ASN 60 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 2jmdA28 ASN 60 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.53 2jmdA28 PHE 61 H 0.12 0.02 -0.30 -0.55 8.34 7.62 2jmdA28 PHE 61 HA 0.02 0.04 0.54 -0.75 4.62 4.46 2jmdA28 PHE 61 HB2 0.02 -0.02 0.01 -0.04 3.15 3.12 2jmdA28 PHE 61 HB3 0.00 0.08 -0.05 -0.04 3.06 3.05 2jmdA28 PHE 61 HD2 0.00 0.05 -0.04 -0.04 7.28 7.26 2jmdA28 PHE 61 HE2 -0.06 -0.08 -0.23 -0.04 7.38 6.97 2jmdA28 PHE 61 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 2jmdA28 ALA 62 H 0.16 0.11 0.19 -0.55 8.40 8.31 2jmdA28 ALA 62 HA 0.07 0.21 0.86 -0.75 4.34 4.73 2jmdA28 ALA 62 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 2jmdA28 LYS 63 H 0.04 0.20 0.04 -0.55 8.42 8.15 2jmdA28 LYS 63 HA 0.03 0.25 0.68 -0.75 4.32 4.52 2jmdA28 LYS 63 HB2 0.01 0.00 0.03 -0.04 1.87 1.88 2jmdA28 LYS 63 HB3 0.03 0.07 -0.23 -0.04 1.79 1.61 2jmdA28 LYS 63 HG2 0.04 0.04 -0.04 -0.04 1.46 1.46 2jmdA28 LYS 63 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 2jmdA28 LYS 63 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2jmdA28 LYS 63 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 2jmdA28 LYS 63 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2jmdA28 LYS 63 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95