============================================================================= 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 19.052 -16.651 -14.494 -99.200 -91.000 HIS 26 0.900 8.578 -8.885 -14.300 -99.200 -91.000 PHE 28 1.000 8.202 -12.017 -19.469 -99.200 -91.000 HIS 42 0.900 1.621 -3.120 -26.121 -99.200 -91.000 PHE 57 1.000 19.888 -5.072 -24.984 -99.200 -91.000 PHE 61 1.000 27.873 -12.371 -24.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA11 GLY 1 HA2 0.01 -0.08 0.13 -0.51 4.01 3.56 2jmdA11 GLY 1 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 2jmdA11 PRO 2 HA -0.00 0.00 0.49 -0.51 4.44 4.43 2jmdA11 PRO 2 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.18 2jmdA11 PRO 2 HB3 -0.01 0.01 0.09 -0.04 2.02 2.08 2jmdA11 PRO 2 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2jmdA11 PRO 2 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2jmdA11 PRO 2 HD2 0.01 0.16 0.19 -0.04 3.68 4.00 2jmdA11 PRO 2 HD3 0.02 0.07 0.16 -0.04 3.65 3.86 2jmdA11 LEU 3 H -0.01 0.09 0.19 -0.55 8.37 8.09 2jmdA11 LEU 3 HA -0.01 0.12 0.46 -0.75 4.35 4.16 2jmdA11 LEU 3 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 2jmdA11 LEU 3 HB3 -0.01 -0.03 0.18 -0.04 1.64 1.75 2jmdA11 LEU 3 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 2jmdA11 LEU 3 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2jmdA11 LEU 3 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2jmdA11 GLY 4 H -0.03 0.21 0.13 -0.55 8.43 8.20 2jmdA11 GLY 4 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 2jmdA11 GLY 4 HA3 -0.03 0.18 0.70 -0.51 4.01 4.34 2jmdA11 SER 5 H -0.05 0.32 -0.63 -0.55 8.46 7.56 2jmdA11 SER 5 HA -0.14 0.15 0.91 -0.75 4.49 4.66 2jmdA11 SER 5 HB2 -0.05 0.06 0.05 -0.04 3.95 3.96 2jmdA11 SER 5 HB3 -0.12 -0.03 -0.03 -0.04 3.93 3.70 2jmdA11 LYS 6 H -0.24 0.33 0.17 -0.55 8.42 8.13 2jmdA11 LYS 6 HA -0.12 0.18 0.74 -0.75 4.32 4.36 2jmdA11 LYS 6 HB2 -0.04 -0.13 0.06 -0.04 1.87 1.73 2jmdA11 LYS 6 HB3 -0.06 0.14 -0.25 -0.04 1.79 1.58 2jmdA11 LYS 6 HG2 -0.09 0.07 -0.09 -0.04 1.46 1.31 2jmdA11 LYS 6 HG3 -0.10 -0.02 -0.15 -0.04 1.46 1.15 2jmdA11 LYS 6 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2jmdA11 LYS 6 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.52 2jmdA11 LYS 6 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2jmdA11 LYS 6 HE3 -0.06 0.05 0.00 -0.04 2.99 2.94 2jmdA11 TYR 7 H 0.07 0.24 0.09 -0.55 8.29 8.14 2jmdA11 TYR 7 HA -0.04 0.23 0.79 -0.75 4.56 4.79 2jmdA11 TYR 7 HB2 -0.01 0.04 0.04 -0.04 3.06 3.09 2jmdA11 TYR 7 HB3 -0.02 -0.07 0.14 -0.04 2.98 2.99 2jmdA11 TYR 7 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.04 2jmdA11 TYR 7 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.76 2jmdA11 GLU 8 H -0.00 0.10 -0.26 -0.55 8.60 7.89 2jmdA11 GLU 8 HA 0.03 0.02 0.45 -0.75 4.29 4.03 2jmdA11 GLU 8 HB2 0.02 0.05 -0.05 -0.04 2.09 2.07 2jmdA11 GLU 8 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 2jmdA11 GLU 8 HG2 0.01 -0.08 -0.54 -0.04 2.34 1.68 2jmdA11 GLU 8 HG3 0.02 0.11 -0.56 -0.04 2.34 1.87 2jmdA11 CYS 9 H 0.02 0.17 -0.07 -0.55 8.50 8.07 2jmdA11 CYS 9 HA -0.09 0.37 0.60 -0.75 4.58 4.70 2jmdA11 CYS 9 HB2 0.06 -0.02 0.10 -0.04 2.97 3.07 2jmdA11 CYS 9 HB3 0.06 0.10 0.33 -0.04 2.97 3.42 2jmdA11 PRO 10 HA 0.02 0.13 0.17 -0.51 4.44 4.26 2jmdA11 PRO 10 HB2 0.05 0.06 -0.02 -0.04 2.28 2.33 2jmdA11 PRO 10 HB3 0.00 0.10 0.09 -0.04 2.02 2.16 2jmdA11 PRO 10 HG2 0.25 -0.04 0.05 -0.04 2.03 2.25 2jmdA11 PRO 10 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2jmdA11 PRO 10 HD2 -0.20 0.03 0.30 -0.04 3.68 3.76 2jmdA11 PRO 10 HD3 -0.16 0.40 0.34 -0.04 3.65 4.19 2jmdA11 ILE 11 H 0.18 -0.00 -0.37 -0.55 8.25 7.50 2jmdA11 ILE 11 HA 0.06 0.19 0.45 -0.75 4.18 4.13 2jmdA11 ILE 11 HB 0.13 -0.20 0.06 -0.04 1.89 1.83 2jmdA11 ILE 11 HG12 0.03 0.12 -0.01 -0.04 1.49 1.59 2jmdA11 ILE 11 HG13 0.24 -0.06 -0.00 -0.04 1.21 1.35 2jmdA11 ILE 11 HG23 0.02 0.04 -0.11 -0.04 0.93 0.85 2jmdA11 ILE 11 HD13 -0.16 0.01 -0.16 -0.04 0.88 0.54 2jmdA11 CYS 12 H 0.07 0.01 -0.08 -0.55 8.50 7.95 2jmdA11 CYS 12 HA 0.03 0.28 0.77 -0.75 4.58 4.90 2jmdA11 CYS 12 HB2 0.03 0.07 0.08 -0.04 2.97 3.11 2jmdA11 CYS 12 HB3 0.04 -0.02 0.04 -0.04 2.97 2.99 2jmdA11 LEU 13 H 0.04 0.39 0.02 -0.55 8.37 8.27 2jmdA11 LEU 13 HA 0.02 0.01 0.09 -0.75 4.35 3.72 2jmdA11 LEU 13 HB2 0.02 0.23 -0.01 -0.04 1.64 1.84 2jmdA11 LEU 13 HB3 0.01 -0.03 0.16 -0.04 1.64 1.75 2jmdA11 LEU 13 HG 0.02 0.16 -0.30 -0.04 1.64 1.48 2jmdA11 LEU 13 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 2jmdA11 LEU 13 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2jmdA11 MET 14 H 0.03 -0.09 -0.31 -0.55 8.47 7.55 2jmdA11 MET 14 HA 0.02 0.27 0.81 -0.75 4.52 4.86 2jmdA11 MET 14 HB2 0.02 -0.19 0.12 -0.04 2.15 2.06 2jmdA11 MET 14 HB3 0.01 0.02 -0.03 -0.04 2.03 1.99 2jmdA11 MET 14 HG2 0.01 0.09 -0.08 -0.04 2.63 2.61 2jmdA11 MET 14 HG3 0.02 0.07 -0.17 -0.04 2.56 2.44 2jmdA11 MET 14 HE3 0.02 -0.03 0.00 -0.04 2.10 2.04 2jmdA11 ALA 15 H 0.03 0.16 0.22 -0.55 8.40 8.27 2jmdA11 ALA 15 HA 0.04 0.13 0.42 -0.75 4.34 4.18 2jmdA11 ALA 15 HB3 0.02 0.07 -0.06 -0.04 1.41 1.39 2jmdA11 LEU 16 H 0.03 0.31 0.12 -0.55 8.37 8.29 2jmdA11 LEU 16 HA 0.04 -0.01 0.93 -0.75 4.35 4.55 2jmdA11 LEU 16 HB2 0.03 0.12 0.18 -0.04 1.64 1.93 2jmdA11 LEU 16 HB3 0.04 -0.20 0.08 -0.04 1.64 1.51 2jmdA11 LEU 16 HG 0.10 0.55 0.05 -0.04 1.64 2.29 2jmdA11 LEU 16 HD13 0.15 0.00 -0.01 -0.04 0.93 1.03 2jmdA11 LEU 16 HD23 0.03 -0.00 -0.35 -0.04 0.89 0.53 2jmdA11 ARG 17 H 0.03 0.10 0.14 -0.55 8.46 8.17 2jmdA11 ARG 17 HA -0.00 0.23 0.52 -0.75 4.34 4.33 2jmdA11 ARG 17 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 2jmdA11 ARG 17 HB3 0.02 -0.25 0.19 -0.04 1.80 1.72 2jmdA11 ARG 17 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 2jmdA11 ARG 17 HG3 -0.00 0.06 -0.15 -0.04 1.67 1.54 2jmdA11 ARG 17 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2jmdA11 ARG 17 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 2jmdA11 GLU 18 H 0.02 -0.20 0.14 -0.55 8.60 8.01 2jmdA11 GLU 18 HA -0.02 0.36 0.89 -0.75 4.29 4.77 2jmdA11 GLU 18 HB2 0.01 -0.29 0.11 -0.04 2.09 1.88 2jmdA11 GLU 18 HB3 -0.02 0.18 0.06 -0.04 1.99 2.17 2jmdA11 GLU 18 HG2 0.00 -0.18 -0.12 -0.04 2.34 2.01 2jmdA11 GLU 18 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2jmdA11 ALA 19 H 0.02 -0.26 -0.04 -0.55 8.40 7.58 2jmdA11 ALA 19 HA 0.05 0.04 0.36 -0.75 4.34 4.03 2jmdA11 ALA 19 HB3 0.01 0.07 0.08 -0.04 1.41 1.53 2jmdA11 VAL 20 H 0.08 0.62 0.22 -0.55 8.24 8.61 2jmdA11 VAL 20 HA 0.05 0.17 1.04 -0.75 4.13 4.64 2jmdA11 VAL 20 HB 0.08 0.10 -0.26 -0.04 2.12 2.00 2jmdA11 VAL 20 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 2jmdA11 VAL 20 HG23 0.12 -0.05 -0.26 -0.04 0.95 0.72 2jmdA11 GLN 21 H 0.12 0.52 0.28 -0.55 8.47 8.84 2jmdA11 GLN 21 HA 0.10 0.10 0.78 -0.75 4.36 4.59 2jmdA11 GLN 21 HB2 0.10 -0.08 0.05 -0.04 2.15 2.18 2jmdA11 GLN 21 HB3 0.17 0.11 0.09 -0.04 2.02 2.35 2jmdA11 GLN 21 HG2 0.07 0.19 -0.13 -0.04 2.40 2.50 2jmdA11 GLN 21 HG3 0.04 -0.06 -0.09 -0.04 2.39 2.24 2jmdA11 GLN 21 HE21 0.07 0.02 -0.10 -0.04 6.97 6.92 2jmdA11 GLN 21 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.65 2jmdA11 THR 22 H 0.13 0.47 0.30 -0.55 8.28 8.63 2jmdA11 THR 22 HA 0.13 0.33 0.87 -0.75 4.39 4.96 2jmdA11 THR 22 HB 0.15 -0.04 0.11 -0.04 4.32 4.49 2jmdA11 THR 22 HG23 0.29 0.03 -0.09 -0.04 1.22 1.40 2jmdA11 PRO 23 HA 0.01 0.15 0.46 -0.51 4.44 4.55 2jmdA11 PRO 23 HB2 0.01 0.05 0.01 -0.04 2.28 2.30 2jmdA11 PRO 23 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2jmdA11 PRO 23 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 2jmdA11 PRO 23 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2jmdA11 PRO 23 HD2 0.07 0.00 0.22 -0.04 3.68 3.93 2jmdA11 PRO 23 HD3 0.06 0.45 0.22 -0.04 3.65 4.33 2jmdA11 CYS 24 H 0.07 0.04 -0.34 -0.55 8.50 7.72 2jmdA11 CYS 24 HA 0.00 0.17 0.47 -0.75 4.58 4.47 2jmdA11 CYS 24 HB2 0.11 0.03 0.02 -0.04 2.97 3.08 2jmdA11 CYS 24 HB3 0.27 -0.09 -0.05 -0.04 2.97 3.06 2jmdA11 GLY 25 H -0.01 0.32 -0.51 -0.55 8.43 7.68 2jmdA11 GLY 25 HA2 -0.07 0.08 0.24 -0.51 4.01 3.75 2jmdA11 GLY 25 HA3 -0.17 0.16 0.54 -0.51 4.01 4.03 2jmdA11 HIS 26 H 0.02 -0.05 -0.07 -0.55 8.41 7.77 2jmdA11 HIS 26 HA -0.15 0.27 0.92 -0.75 4.63 4.92 2jmdA11 HIS 26 HB2 0.19 -0.10 0.00 -0.04 3.26 3.31 2jmdA11 HIS 26 HB3 -0.44 0.04 -0.02 -0.04 3.20 2.73 2jmdA11 HIS 26 HD2 0.11 -0.09 -0.12 -0.04 6.97 6.82 2jmdA11 HIS 26 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.69 2jmdA11 ARG 27 H -0.24 0.25 0.14 -0.55 8.46 8.06 2jmdA11 ARG 27 HA -0.02 0.24 0.90 -0.75 4.34 4.71 2jmdA11 ARG 27 HB2 -0.11 0.05 0.03 -0.04 1.90 1.83 2jmdA11 ARG 27 HB3 0.01 -0.07 -0.07 -0.04 1.80 1.62 2jmdA11 ARG 27 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 2jmdA11 ARG 27 HG3 -0.07 0.06 -0.14 -0.04 1.67 1.48 2jmdA11 ARG 27 HD2 -0.08 0.10 0.03 -0.04 3.22 3.22 2jmdA11 ARG 27 HD3 0.17 -0.07 -0.05 -0.04 3.22 3.24 2jmdA11 PHE 28 H 0.13 0.65 0.27 -0.55 8.34 8.84 2jmdA11 PHE 28 HA 0.03 0.11 0.83 -0.75 4.62 4.84 2jmdA11 PHE 28 HB2 0.03 0.12 0.00 -0.04 3.15 3.26 2jmdA11 PHE 28 HB3 0.02 -0.17 0.21 -0.04 3.06 3.08 2jmdA11 PHE 28 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.16 2jmdA11 PHE 28 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.28 2jmdA11 PHE 28 HZ -0.17 -0.03 -0.04 -0.04 7.32 7.05 2jmdA11 CYS 29 H 0.21 0.15 0.29 -0.55 8.50 8.60 2jmdA11 CYS 29 HA 0.07 0.01 1.04 -0.75 4.58 4.94 2jmdA11 CYS 29 HB2 0.07 -0.05 0.22 -0.04 2.97 3.17 2jmdA11 CYS 29 HB3 0.04 0.05 0.25 -0.04 2.97 3.27 2jmdA11 LYS 30 H 0.03 0.15 0.19 -0.55 8.42 8.24 2jmdA11 LYS 30 HA 0.04 0.16 0.24 -0.75 4.32 4.00 2jmdA11 LYS 30 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 2jmdA11 LYS 30 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2jmdA11 LYS 30 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 2jmdA11 LYS 30 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 2jmdA11 LYS 30 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 2jmdA11 LYS 30 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2jmdA11 LYS 30 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 2jmdA11 LYS 30 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jmdA11 ALA 31 H 0.03 -0.14 -0.46 -0.55 8.40 7.29 2jmdA11 ALA 31 HA 0.01 0.29 0.85 -0.75 4.34 4.74 2jmdA11 ALA 31 HB3 0.01 0.04 -0.01 -0.04 1.41 1.40 2jmdA11 CYS 32 H 0.03 -0.07 -0.14 -0.55 8.50 7.77 2jmdA11 CYS 32 HA 0.01 0.28 0.66 -0.75 4.58 4.78 2jmdA11 CYS 32 HB2 0.09 -0.13 0.24 -0.04 2.97 3.13 2jmdA11 CYS 32 HB3 0.05 0.09 0.04 -0.04 2.97 3.11 2jmdA11 ILE 33 H -0.00 0.34 0.09 -0.55 8.25 8.12 2jmdA11 ILE 33 HA -0.28 0.13 0.22 -0.75 4.18 3.50 2jmdA11 ILE 33 HB -0.41 -0.08 0.07 -0.04 1.89 1.42 2jmdA11 ILE 33 HG12 -0.45 0.05 -0.13 -0.04 1.49 0.92 2jmdA11 ILE 33 HG13 -0.27 0.02 -0.24 -0.04 1.21 0.68 2jmdA11 ILE 33 HG23 -0.01 0.10 -0.07 -0.04 0.93 0.91 2jmdA11 ILE 33 HD13 -1.13 0.00 -0.04 -0.04 0.88 -0.34 2jmdA11 ILE 34 H -0.03 0.13 -0.32 -0.55 8.25 7.48 2jmdA11 ILE 34 HA -0.02 0.08 0.26 -0.75 4.18 3.74 2jmdA11 ILE 34 HB -0.00 0.08 0.06 -0.04 1.89 1.99 2jmdA11 ILE 34 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2jmdA11 ILE 34 HG13 -0.00 -0.12 -0.00 -0.04 1.21 1.05 2jmdA11 ILE 34 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2jmdA11 ILE 34 HD13 0.01 0.09 0.06 -0.04 0.88 1.01 2jmdA11 LYS 35 H -0.02 0.19 -0.42 -0.55 8.42 7.61 2jmdA11 LYS 35 HA -0.01 0.10 0.39 -0.75 4.32 4.04 2jmdA11 LYS 35 HB2 -0.01 0.16 0.05 -0.04 1.87 2.03 2jmdA11 LYS 35 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2jmdA11 LYS 35 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 2jmdA11 LYS 35 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 2jmdA11 LYS 35 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2jmdA11 LYS 35 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.47 2jmdA11 LYS 35 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2jmdA11 LYS 35 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2jmdA11 SER 36 H -0.05 0.19 -0.81 -0.55 8.46 7.24 2jmdA11 SER 36 HA -0.03 0.17 0.97 -0.75 4.49 4.84 2jmdA11 SER 36 HB2 -0.06 0.13 0.04 -0.04 3.95 4.02 2jmdA11 SER 36 HB3 -0.13 0.04 0.10 -0.04 3.93 3.90 2jmdA11 ILE 37 H -0.04 0.26 -0.03 -0.55 8.25 7.90 2jmdA11 ILE 37 HA 0.01 0.65 0.77 -0.75 4.18 4.86 2jmdA11 ILE 37 HB 0.07 -0.02 0.00 -0.04 1.89 1.90 2jmdA11 ILE 37 HG12 -0.04 0.19 0.05 -0.04 1.49 1.65 2jmdA11 ILE 37 HG13 0.09 0.02 -0.09 -0.04 1.21 1.19 2jmdA11 ILE 37 HG23 -0.13 0.04 -0.15 -0.04 0.93 0.65 2jmdA11 ILE 37 HD13 -0.04 -0.01 -0.30 -0.04 0.88 0.49 2jmdA11 ARG 38 H 0.02 0.44 0.08 -0.55 8.46 8.45 2jmdA11 ARG 38 HA -0.05 0.25 0.89 -0.75 4.34 4.68 2jmdA11 ARG 38 HB2 -0.05 0.00 0.14 -0.04 1.90 1.95 2jmdA11 ARG 38 HB3 0.01 -0.07 0.04 -0.04 1.80 1.73 2jmdA11 ARG 38 HG2 0.00 0.42 0.07 -0.04 1.67 2.12 2jmdA11 ARG 38 HG3 -0.01 0.00 -0.17 -0.04 1.67 1.45 2jmdA11 ARG 38 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 2jmdA11 ARG 38 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.05 2jmdA11 ASP 39 H -0.01 -0.08 -0.70 -0.55 8.40 7.07 2jmdA11 ASP 39 HA -0.02 0.22 0.86 -0.75 4.63 4.94 2jmdA11 ASP 39 HB2 -0.01 -0.05 -0.08 -0.04 2.71 2.52 2jmdA11 ASP 39 HB3 -0.01 0.22 0.05 -0.04 2.70 2.91 2jmdA11 ALA 40 H -0.01 0.06 -0.17 -0.55 8.40 7.73 2jmdA11 ALA 40 HA -0.01 0.12 0.58 -0.75 4.34 4.28 2jmdA11 ALA 40 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 2jmdA11 GLY 41 H -0.00 0.63 0.29 -0.55 8.43 8.80 2jmdA11 GLY 41 HA2 0.02 0.15 0.82 -0.51 4.01 4.50 2jmdA11 GLY 41 HA3 0.01 0.01 0.30 -0.51 4.01 3.81 2jmdA11 HIS 42 H 0.10 0.15 0.08 -0.55 8.41 8.20 2jmdA11 HIS 42 HA -0.03 0.18 0.44 -0.75 4.63 4.46 2jmdA11 HIS 42 HB2 -0.02 0.06 0.13 -0.04 3.26 3.39 2jmdA11 HIS 42 HB3 -0.01 -0.07 0.14 -0.04 3.20 3.22 2jmdA11 HIS 42 HD2 -0.02 -0.03 -0.18 -0.04 6.97 6.70 2jmdA11 HIS 42 HE1 -0.00 -0.08 0.03 -0.04 7.75 7.65 2jmdA11 LYS 43 H -0.01 0.43 -0.87 -0.55 8.42 7.42 2jmdA11 LYS 43 HA -0.09 0.01 0.83 -0.75 4.32 4.31 2jmdA11 LYS 43 HB2 -0.02 -0.01 -0.65 -0.04 1.87 1.14 2jmdA11 LYS 43 HB3 -0.02 -0.00 -0.45 -0.04 1.79 1.28 2jmdA11 LYS 43 HG2 0.00 -0.11 -0.24 -0.04 1.46 1.07 2jmdA11 LYS 43 HG3 -0.01 0.02 -0.43 -0.04 1.46 1.00 2jmdA11 LYS 43 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 2jmdA11 LYS 43 HD3 -0.00 0.07 -0.18 -0.04 1.68 1.53 2jmdA11 LYS 43 HE2 0.01 0.04 -0.08 -0.04 2.99 2.92 2jmdA11 LYS 43 HE3 0.01 -0.02 -0.20 -0.04 2.99 2.74 2jmdA11 CYS 44 H -0.03 0.70 0.19 -0.55 8.50 8.81 2jmdA11 CYS 44 HA -0.10 0.15 0.50 -0.75 4.58 4.38 2jmdA11 CYS 44 HB2 -0.07 -0.05 0.04 -0.04 2.97 2.84 2jmdA11 CYS 44 HB3 0.04 0.05 0.07 -0.04 2.97 3.09 2jmdA11 PRO 45 HA -0.02 0.13 0.17 -0.51 4.44 4.21 2jmdA11 PRO 45 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.28 2jmdA11 PRO 45 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 2jmdA11 PRO 45 HG2 0.03 -0.01 0.04 -0.04 2.03 2.04 2jmdA11 PRO 45 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2jmdA11 PRO 45 HD2 -0.06 -0.01 0.20 -0.04 3.68 3.76 2jmdA11 PRO 45 HD3 -0.11 0.29 0.25 -0.04 3.65 4.04 2jmdA11 VAL 46 H -0.06 -0.02 -0.44 -0.55 8.24 7.17 2jmdA11 VAL 46 HA -0.01 0.20 0.58 -0.75 4.13 4.14 2jmdA11 VAL 46 HB -0.02 0.07 -0.00 -0.04 2.12 2.13 2jmdA11 VAL 46 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 2jmdA11 VAL 46 HG23 -0.26 -0.02 -0.00 -0.04 0.95 0.63 2jmdA11 ASP 47 H -0.03 -0.01 -0.04 -0.55 8.40 7.78 2jmdA11 ASP 47 HA 0.02 0.29 0.87 -0.75 4.63 5.06 2jmdA11 ASP 47 HB2 0.06 0.04 0.12 -0.04 2.71 2.88 2jmdA11 ASP 47 HB3 0.07 0.04 -0.06 -0.04 2.70 2.71 2jmdA11 ASN 48 H -0.00 0.33 -0.11 -0.55 8.53 8.19 2jmdA11 ASN 48 HA -0.00 0.09 0.11 -0.75 4.76 4.20 2jmdA11 ASN 48 HB2 0.01 0.16 -0.28 -0.04 2.88 2.72 2jmdA11 ASN 48 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 2jmdA11 ASN 48 HD21 0.01 -0.01 -0.14 -0.04 7.03 6.85 2jmdA11 ASN 48 HD22 0.00 0.02 -0.10 -0.04 7.74 7.61 2jmdA11 GLU 49 H 0.02 -0.01 -0.14 -0.55 8.60 7.92 2jmdA11 GLU 49 HA 0.01 0.23 0.89 -0.75 4.29 4.67 2jmdA11 GLU 49 HB2 0.07 -0.12 0.03 -0.04 2.09 2.03 2jmdA11 GLU 49 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 2jmdA11 GLU 49 HG2 0.05 0.09 -0.20 -0.04 2.34 2.24 2jmdA11 GLU 49 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 2jmdA11 ILE 50 H -0.01 0.16 0.15 -0.55 8.25 8.00 2jmdA11 ILE 50 HA -0.08 0.13 0.41 -0.75 4.18 3.89 2jmdA11 ILE 50 HB -0.03 -0.04 0.16 -0.04 1.89 1.93 2jmdA11 ILE 50 HG12 -0.01 -0.01 0.11 -0.04 1.49 1.55 2jmdA11 ILE 50 HG13 -0.00 0.00 0.03 -0.04 1.21 1.20 2jmdA11 ILE 50 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 2jmdA11 ILE 50 HD13 0.00 0.01 -0.09 -0.04 0.88 0.75 2jmdA11 LEU 51 H -0.22 0.61 0.41 -0.55 8.37 8.62 2jmdA11 LEU 51 HA -0.08 0.14 1.04 -0.75 4.35 4.70 2jmdA11 LEU 51 HB2 -0.05 -0.02 -0.10 -0.04 1.64 1.42 2jmdA11 LEU 51 HB3 -0.14 0.03 -0.09 -0.04 1.64 1.39 2jmdA11 LEU 51 HG -0.06 0.04 -0.37 -0.04 1.64 1.20 2jmdA11 LEU 51 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 2jmdA11 LEU 51 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.59 2jmdA11 LEU 52 H -0.07 0.18 0.14 -0.55 8.37 8.08 2jmdA11 LEU 52 HA -0.08 0.24 0.88 -0.75 4.35 4.63 2jmdA11 LEU 52 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 2jmdA11 LEU 52 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 2jmdA11 LEU 52 HG 0.02 0.03 -0.02 -0.04 1.64 1.62 2jmdA11 LEU 52 HD13 0.05 0.04 -0.06 -0.04 0.93 0.92 2jmdA11 LEU 52 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.56 2jmdA11 GLU 53 H 0.11 0.24 0.13 -0.55 8.60 8.53 2jmdA11 GLU 53 HA 0.03 0.07 0.21 -0.75 4.29 3.85 2jmdA11 GLU 53 HB2 0.05 0.00 0.09 -0.04 2.09 2.20 2jmdA11 GLU 53 HB3 0.04 0.04 0.04 -0.04 1.99 2.06 2jmdA11 GLU 53 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2jmdA11 GLU 53 HG3 0.07 -0.01 0.00 -0.04 2.34 2.37 2jmdA11 ASN 54 H 0.05 0.05 -0.15 -0.55 8.53 7.93 2jmdA11 ASN 54 HA 0.05 0.13 0.43 -0.75 4.76 4.62 2jmdA11 ASN 54 HB2 0.04 -0.01 0.08 -0.04 2.88 2.95 2jmdA11 ASN 54 HB3 0.04 -0.04 0.02 -0.04 2.79 2.76 2jmdA11 ASN 54 HD21 0.03 -0.03 -0.21 -0.04 7.03 6.78 2jmdA11 ASN 54 HD22 0.04 0.02 -0.08 -0.04 7.74 7.67 2jmdA11 GLN 55 H 0.04 0.12 -0.51 -0.55 8.47 7.57 2jmdA11 GLN 55 HA 0.05 0.11 0.33 -0.75 4.36 4.10 2jmdA11 GLN 55 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 2jmdA11 GLN 55 HB3 0.03 -0.03 0.15 -0.04 2.02 2.13 2jmdA11 GLN 55 HG2 0.02 0.06 0.00 -0.04 2.40 2.44 2jmdA11 GLN 55 HG3 0.02 -0.10 -0.02 -0.04 2.39 2.25 2jmdA11 GLN 55 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2jmdA11 GLN 55 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2jmdA11 LEU 56 H 0.07 0.24 -0.57 -0.55 8.37 7.57 2jmdA11 LEU 56 HA 0.12 0.08 0.60 -0.75 4.35 4.40 2jmdA11 LEU 56 HB2 0.06 0.25 0.12 -0.04 1.64 2.03 2jmdA11 LEU 56 HB3 0.07 -0.10 -0.14 -0.04 1.64 1.43 2jmdA11 LEU 56 HG 0.03 -0.12 -0.09 -0.04 1.64 1.42 2jmdA11 LEU 56 HD13 0.12 -0.01 -0.21 -0.04 0.93 0.78 2jmdA11 LEU 56 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 2jmdA11 PHE 57 H 0.21 0.55 0.20 -0.55 8.34 8.74 2jmdA11 PHE 57 HA 0.04 0.21 0.93 -0.75 4.62 5.04 2jmdA11 PHE 57 HB2 0.03 0.05 -0.17 -0.04 3.15 3.02 2jmdA11 PHE 57 HB3 0.04 -0.01 0.08 -0.04 3.06 3.12 2jmdA11 PHE 57 HD2 0.04 -0.04 -0.12 -0.04 7.28 7.12 2jmdA11 PHE 57 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.31 2jmdA11 PHE 57 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.24 2jmdA11 PRO 58 HA -0.07 0.01 0.60 -0.51 4.44 4.48 2jmdA11 PRO 58 HB2 -0.27 0.10 0.06 -0.04 2.28 2.13 2jmdA11 PRO 58 HB3 -0.12 0.09 0.12 -0.04 2.02 2.07 2jmdA11 PRO 58 HG2 -0.20 0.03 0.09 -0.04 2.03 1.90 2jmdA11 PRO 58 HG3 -0.11 -0.06 0.04 -0.04 2.03 1.86 2jmdA11 PRO 58 HD2 -0.77 0.11 0.20 -0.04 3.68 3.18 2jmdA11 PRO 58 HD3 -0.16 0.21 0.16 -0.04 3.65 3.82 2jmdA11 ASP 59 H 0.02 0.59 0.56 -0.55 8.40 9.02 2jmdA11 ASP 59 HA 0.13 0.12 0.68 -0.75 4.63 4.81 2jmdA11 ASP 59 HB2 0.10 -0.06 0.12 -0.04 2.71 2.83 2jmdA11 ASP 59 HB3 0.07 -0.03 0.11 -0.04 2.70 2.81 2jmdA11 ASN 60 H -0.02 0.25 0.16 -0.55 8.53 8.37 2jmdA11 ASN 60 HA -0.09 0.01 0.59 -0.75 4.76 4.52 2jmdA11 ASN 60 HB2 -0.07 -0.07 0.10 -0.04 2.88 2.79 2jmdA11 ASN 60 HB3 -0.08 0.13 0.22 -0.04 2.79 3.02 2jmdA11 ASN 60 HD21 -0.09 0.03 0.02 -0.04 7.03 6.95 2jmdA11 ASN 60 HD22 -0.13 -0.04 -0.01 -0.04 7.74 7.51 2jmdA11 PHE 61 H -0.20 0.09 0.16 -0.55 8.34 7.84 2jmdA11 PHE 61 HA -0.08 0.15 0.32 -0.75 4.62 4.26 2jmdA11 PHE 61 HB2 -0.01 0.00 0.01 -0.04 3.15 3.11 2jmdA11 PHE 61 HB3 0.00 0.09 0.04 -0.04 3.06 3.15 2jmdA11 PHE 61 HD2 -0.00 0.10 -0.21 -0.04 7.28 7.13 2jmdA11 PHE 61 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2jmdA11 PHE 61 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 2jmdA11 ALA 62 H 0.12 0.15 0.11 -0.55 8.40 8.23 2jmdA11 ALA 62 HA -0.03 0.04 0.53 -0.75 4.34 4.13 2jmdA11 ALA 62 HB3 0.02 0.01 0.14 -0.04 1.41 1.55 2jmdA11 LYS 63 H -0.07 0.24 0.17 -0.55 8.42 8.21 2jmdA11 LYS 63 HA 0.14 0.24 0.72 -0.75 4.32 4.66 2jmdA11 LYS 63 HB2 0.05 0.03 -0.08 -0.04 1.87 1.83 2jmdA11 LYS 63 HB3 -0.11 0.02 0.08 -0.04 1.79 1.75 2jmdA11 LYS 63 HG2 0.06 -0.01 0.01 -0.04 1.46 1.49 2jmdA11 LYS 63 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 2jmdA11 LYS 63 HD2 0.13 0.03 0.06 -0.04 1.69 1.87 2jmdA11 LYS 63 HD3 0.31 0.00 -0.01 -0.04 1.68 1.94 2jmdA11 LYS 63 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 2jmdA11 LYS 63 HE3 0.08 -0.00 0.01 -0.04 2.99 3.03