============================================================================= 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 15.660 -11.755 -13.462 -99.200 -91.000 HIS 26 0.900 9.650 -8.996 -13.625 -99.200 -91.000 PHE 28 1.000 8.395 -11.903 -18.921 -99.200 -91.000 HIS 42 0.900 1.643 -4.333 -27.429 -99.200 -91.000 PHE 57 1.000 19.398 -7.551 -24.076 -99.200 -91.000 PHE 61 1.000 24.556 -12.791 -35.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA18 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 2jmdA18 GLY 1 HA3 -0.01 -0.01 0.11 -0.51 4.01 3.60 2jmdA18 PRO 2 HA -0.00 -0.01 0.42 -0.51 4.44 4.33 2jmdA18 PRO 2 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 2jmdA18 PRO 2 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 2jmdA18 PRO 2 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2jmdA18 PRO 2 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2jmdA18 PRO 2 HD2 -0.00 0.10 0.15 -0.04 3.68 3.88 2jmdA18 PRO 2 HD3 -0.00 0.11 0.15 -0.04 3.65 3.86 2jmdA18 LEU 3 H -0.01 0.05 0.12 -0.55 8.37 7.99 2jmdA18 LEU 3 HA -0.02 -0.08 0.39 -0.75 4.35 3.89 2jmdA18 LEU 3 HB2 -0.01 0.16 -0.02 -0.04 1.64 1.72 2jmdA18 LEU 3 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.61 2jmdA18 LEU 3 HG -0.01 0.00 -0.02 -0.04 1.64 1.57 2jmdA18 LEU 3 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2jmdA18 LEU 3 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 2jmdA18 GLY 4 H -0.04 0.12 -0.01 -0.55 8.43 7.95 2jmdA18 GLY 4 HA2 -0.05 0.00 0.51 -0.51 4.01 3.95 2jmdA18 GLY 4 HA3 -0.05 0.19 0.32 -0.51 4.01 3.96 2jmdA18 SER 5 H -0.09 0.16 0.09 -0.55 8.46 8.08 2jmdA18 SER 5 HA -0.20 0.17 0.61 -0.75 4.49 4.32 2jmdA18 SER 5 HB2 -0.10 -0.01 0.05 -0.04 3.95 3.84 2jmdA18 SER 5 HB3 -0.15 0.03 0.12 -0.04 3.93 3.89 2jmdA18 LYS 6 H -0.14 -0.05 -0.30 -0.55 8.42 7.37 2jmdA18 LYS 6 HA -0.17 0.04 0.51 -0.75 4.32 3.93 2jmdA18 LYS 6 HB2 -0.05 0.03 -0.06 -0.04 1.87 1.75 2jmdA18 LYS 6 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.69 2jmdA18 LYS 6 HG2 -0.07 -0.08 -0.07 -0.04 1.46 1.19 2jmdA18 LYS 6 HG3 -0.07 0.01 -0.38 -0.04 1.46 0.98 2jmdA18 LYS 6 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.47 2jmdA18 LYS 6 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 2jmdA18 LYS 6 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 2jmdA18 LYS 6 HE3 -0.03 -0.01 -0.14 -0.04 2.99 2.77 2jmdA18 TYR 7 H -0.01 0.11 0.13 -0.55 8.29 7.97 2jmdA18 TYR 7 HA -0.07 0.25 1.02 -0.75 4.56 5.01 2jmdA18 TYR 7 HB2 -0.08 -0.03 0.14 -0.04 3.06 3.04 2jmdA18 TYR 7 HB3 -0.13 -0.08 0.05 -0.04 2.98 2.77 2jmdA18 TYR 7 HD2 -0.07 -0.10 0.07 -0.04 7.15 7.01 2jmdA18 TYR 7 HE2 -0.14 0.19 0.06 -0.04 6.85 6.92 2jmdA18 GLU 8 H -0.02 0.35 0.11 -0.55 8.60 8.50 2jmdA18 GLU 8 HA -0.00 -0.01 0.66 -0.75 4.29 4.18 2jmdA18 GLU 8 HB2 -0.02 0.03 -0.39 -0.04 2.09 1.67 2jmdA18 GLU 8 HB3 -0.02 0.10 -0.12 -0.04 1.99 1.91 2jmdA18 GLU 8 HG2 0.01 -0.06 -0.48 -0.04 2.34 1.76 2jmdA18 GLU 8 HG3 0.00 -0.05 -0.25 -0.04 2.34 2.00 2jmdA18 CYS 9 H 0.01 0.14 -0.10 -0.55 8.50 8.01 2jmdA18 CYS 9 HA 0.09 0.24 0.73 -0.75 4.58 4.88 2jmdA18 CYS 9 HB2 0.09 -0.06 0.19 -0.04 2.97 3.16 2jmdA18 CYS 9 HB3 0.07 0.15 0.32 -0.04 2.97 3.47 2jmdA18 PRO 10 HA 0.04 0.18 0.31 -0.51 4.44 4.46 2jmdA18 PRO 10 HB2 0.05 0.08 -0.02 -0.04 2.28 2.35 2jmdA18 PRO 10 HB3 0.05 0.16 0.07 -0.04 2.02 2.26 2jmdA18 PRO 10 HG2 0.18 -0.03 0.06 -0.04 2.03 2.20 2jmdA18 PRO 10 HG3 0.17 0.06 0.09 -0.04 2.03 2.30 2jmdA18 PRO 10 HD2 0.43 -0.07 0.33 -0.04 3.68 4.33 2jmdA18 PRO 10 HD3 0.08 0.54 0.39 -0.04 3.65 4.62 2jmdA18 ILE 11 H 0.13 -0.02 -0.33 -0.55 8.25 7.47 2jmdA18 ILE 11 HA 0.02 0.19 0.38 -0.75 4.18 4.02 2jmdA18 ILE 11 HB 0.06 -0.21 0.07 -0.04 1.89 1.77 2jmdA18 ILE 11 HG12 -0.03 0.14 0.01 -0.04 1.49 1.57 2jmdA18 ILE 11 HG13 0.05 -0.06 0.04 -0.04 1.21 1.19 2jmdA18 ILE 11 HG23 -0.00 0.05 -0.09 -0.04 0.93 0.84 2jmdA18 ILE 11 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.61 2jmdA18 CYS 12 H 0.05 -0.02 -0.13 -0.55 8.50 7.85 2jmdA18 CYS 12 HA 0.02 0.28 0.83 -0.75 4.58 4.95 2jmdA18 CYS 12 HB2 0.02 0.07 0.10 -0.04 2.97 3.12 2jmdA18 CYS 12 HB3 0.03 -0.02 0.05 -0.04 2.97 2.99 2jmdA18 LEU 13 H 0.04 0.17 -0.09 -0.55 8.37 7.93 2jmdA18 LEU 13 HA 0.02 0.03 0.20 -0.75 4.35 3.85 2jmdA18 LEU 13 HB2 0.01 0.19 -0.08 -0.04 1.64 1.71 2jmdA18 LEU 13 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 2jmdA18 LEU 13 HG 0.02 0.20 -0.23 -0.04 1.64 1.58 2jmdA18 LEU 13 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jmdA18 LEU 13 HD23 0.01 -0.04 0.03 -0.04 0.89 0.86 2jmdA18 MET 14 H 0.02 -0.10 -0.36 -0.55 8.47 7.48 2jmdA18 MET 14 HA 0.01 0.29 0.89 -0.75 4.52 4.95 2jmdA18 MET 14 HB2 0.01 -0.20 0.10 -0.04 2.15 2.03 2jmdA18 MET 14 HB3 0.01 0.01 -0.02 -0.04 2.03 1.98 2jmdA18 MET 14 HG2 0.01 0.07 -0.09 -0.04 2.63 2.58 2jmdA18 MET 14 HG3 0.01 0.20 -0.16 -0.04 2.56 2.57 2jmdA18 MET 14 HE3 0.01 -0.03 0.00 -0.04 2.10 2.04 2jmdA18 ALA 15 H 0.02 0.15 0.19 -0.55 8.40 8.21 2jmdA18 ALA 15 HA 0.01 0.18 0.51 -0.75 4.34 4.28 2jmdA18 ALA 15 HB3 0.01 0.06 -0.09 -0.04 1.41 1.34 2jmdA18 LEU 16 H 0.01 0.33 0.09 -0.55 8.37 8.26 2jmdA18 LEU 16 HA 0.02 -0.05 0.85 -0.75 4.35 4.42 2jmdA18 LEU 16 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 2jmdA18 LEU 16 HB3 -0.01 -0.12 -0.09 -0.04 1.64 1.37 2jmdA18 LEU 16 HG 0.01 0.19 -0.05 -0.04 1.64 1.74 2jmdA18 LEU 16 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2jmdA18 LEU 16 HD23 -0.04 -0.05 -0.46 -0.04 0.89 0.30 2jmdA18 ARG 17 H 0.03 0.08 0.13 -0.55 8.46 8.14 2jmdA18 ARG 17 HA 0.01 0.24 0.52 -0.75 4.34 4.36 2jmdA18 ARG 17 HB2 0.02 0.10 0.08 -0.04 1.90 2.05 2jmdA18 ARG 17 HB3 0.02 -0.24 0.22 -0.04 1.80 1.76 2jmdA18 ARG 17 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2jmdA18 ARG 17 HG3 0.01 -0.02 -0.23 -0.04 1.67 1.39 2jmdA18 ARG 17 HD2 0.01 0.06 0.08 -0.04 3.22 3.32 2jmdA18 ARG 17 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2jmdA18 GLU 18 H 0.03 -0.19 0.18 -0.55 8.60 8.08 2jmdA18 GLU 18 HA 0.01 0.36 0.78 -0.75 4.29 4.69 2jmdA18 GLU 18 HB2 0.04 -0.34 0.21 -0.04 2.09 1.96 2jmdA18 GLU 18 HB3 0.03 0.20 0.11 -0.04 1.99 2.29 2jmdA18 GLU 18 HG2 0.02 -0.15 0.03 -0.04 2.34 2.19 2jmdA18 GLU 18 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 2jmdA18 ALA 19 H 0.01 -0.28 -0.14 -0.55 8.40 7.45 2jmdA18 ALA 19 HA -0.03 -0.05 0.15 -0.75 4.34 3.65 2jmdA18 ALA 19 HB3 -0.06 0.07 -0.10 -0.04 1.41 1.28 2jmdA18 VAL 20 H 0.04 0.56 0.16 -0.55 8.24 8.45 2jmdA18 VAL 20 HA 0.02 0.25 0.91 -0.75 4.13 4.55 2jmdA18 VAL 20 HB 0.17 0.04 0.02 -0.04 2.12 2.30 2jmdA18 VAL 20 HG13 0.13 0.01 -0.11 -0.04 0.97 0.97 2jmdA18 VAL 20 HG23 0.12 -0.04 -0.13 -0.04 0.95 0.86 2jmdA18 GLN 21 H -0.19 0.23 0.24 -0.55 8.47 8.20 2jmdA18 GLN 21 HA -0.12 0.16 0.74 -0.75 4.36 4.39 2jmdA18 GLN 21 HB2 -0.37 0.00 0.09 -0.04 2.15 1.84 2jmdA18 GLN 21 HB3 -0.16 -0.01 0.16 -0.04 2.02 1.97 2jmdA18 GLN 21 HG2 -0.03 0.13 -0.20 -0.04 2.40 2.26 2jmdA18 GLN 21 HG3 -0.20 -0.02 -0.00 -0.04 2.39 2.13 2jmdA18 GLN 21 HE21 -0.14 0.01 -0.05 -0.04 6.97 6.74 2jmdA18 GLN 21 HE22 -0.08 -0.02 -0.03 -0.04 7.69 7.52 2jmdA18 THR 22 H 0.04 0.72 0.44 -0.55 8.28 8.93 2jmdA18 THR 22 HA 0.12 0.31 0.77 -0.75 4.39 4.84 2jmdA18 THR 22 HB 0.17 -0.00 0.07 -0.04 4.32 4.51 2jmdA18 THR 22 HG23 0.32 0.03 -0.12 -0.04 1.22 1.41 2jmdA18 PRO 23 HA 0.04 0.13 0.39 -0.51 4.44 4.49 2jmdA18 PRO 23 HB2 0.04 0.04 -0.01 -0.04 2.28 2.32 2jmdA18 PRO 23 HB3 0.04 0.07 0.12 -0.04 2.02 2.22 2jmdA18 PRO 23 HG2 0.07 -0.01 0.06 -0.04 2.03 2.11 2jmdA18 PRO 23 HG3 0.05 0.03 0.11 -0.04 2.03 2.17 2jmdA18 PRO 23 HD2 0.09 -0.03 0.18 -0.04 3.68 3.89 2jmdA18 PRO 23 HD3 0.07 0.56 0.22 -0.04 3.65 4.46 2jmdA18 CYS 24 H 0.10 0.02 -0.30 -0.55 8.50 7.77 2jmdA18 CYS 24 HA 0.06 0.16 0.46 -0.75 4.58 4.50 2jmdA18 CYS 24 HB2 0.18 0.06 -0.03 -0.04 2.97 3.15 2jmdA18 CYS 24 HB3 0.13 0.02 -0.00 -0.04 2.97 3.07 2jmdA18 GLY 25 H 0.04 0.02 -0.30 -0.55 8.43 7.64 2jmdA18 GLY 25 HA2 -0.09 0.08 0.24 -0.51 4.01 3.72 2jmdA18 GLY 25 HA3 -0.12 0.24 0.93 -0.51 4.01 4.55 2jmdA18 HIS 26 H 0.03 0.01 0.19 -0.55 8.41 8.09 2jmdA18 HIS 26 HA 0.03 0.28 0.77 -0.75 4.63 4.95 2jmdA18 HIS 26 HB2 0.13 -0.12 -0.03 -0.04 3.26 3.20 2jmdA18 HIS 26 HB3 -0.39 0.03 0.05 -0.04 3.20 2.85 2jmdA18 HIS 26 HD2 0.05 0.06 0.05 -0.04 6.97 7.08 2jmdA18 HIS 26 HE1 0.07 0.03 -0.13 -0.04 7.75 7.68 2jmdA18 ARG 27 H -0.19 0.26 0.13 -0.55 8.46 8.10 2jmdA18 ARG 27 HA -0.12 0.37 0.85 -0.75 4.34 4.69 2jmdA18 ARG 27 HB2 -0.22 -0.02 -0.07 -0.04 1.90 1.55 2jmdA18 ARG 27 HB3 -0.17 -0.05 -0.28 -0.04 1.80 1.26 2jmdA18 ARG 27 HG2 -0.32 0.01 -0.21 -0.04 1.67 1.11 2jmdA18 ARG 27 HG3 -0.71 -0.04 -0.44 -0.04 1.67 0.44 2jmdA18 ARG 27 HD2 -0.45 0.04 -0.10 -0.04 3.22 2.67 2jmdA18 ARG 27 HD3 -0.34 -0.02 -0.09 -0.04 3.22 2.73 2jmdA18 PHE 28 H 0.10 0.65 0.20 -0.55 8.34 8.73 2jmdA18 PHE 28 HA 0.02 0.16 0.79 -0.75 4.62 4.83 2jmdA18 PHE 28 HB2 0.02 0.09 0.00 -0.04 3.15 3.22 2jmdA18 PHE 28 HB3 0.01 -0.14 0.21 -0.04 3.06 3.10 2jmdA18 PHE 28 HD2 0.02 -0.04 -0.05 -0.04 7.28 7.17 2jmdA18 PHE 28 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2jmdA18 PHE 28 HZ -0.14 -0.07 -0.01 -0.04 7.32 7.07 2jmdA18 CYS 29 H 0.20 0.18 0.28 -0.55 8.50 8.61 2jmdA18 CYS 29 HA 0.06 -0.01 0.99 -0.75 4.58 4.87 2jmdA18 CYS 29 HB2 0.06 -0.02 0.23 -0.04 2.97 3.20 2jmdA18 CYS 29 HB3 0.04 0.07 0.25 -0.04 2.97 3.29 2jmdA18 LYS 30 H 0.05 0.20 0.22 -0.55 8.42 8.33 2jmdA18 LYS 30 HA 0.05 0.15 0.31 -0.75 4.32 4.07 2jmdA18 LYS 30 HB2 0.05 0.07 0.07 -0.04 1.87 2.02 2jmdA18 LYS 30 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2jmdA18 LYS 30 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 2jmdA18 LYS 30 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 2jmdA18 LYS 30 HD2 0.04 0.07 -0.00 -0.04 1.69 1.76 2jmdA18 LYS 30 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2jmdA18 LYS 30 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2jmdA18 LYS 30 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 2jmdA18 ALA 31 H 0.03 -0.15 -0.42 -0.55 8.40 7.32 2jmdA18 ALA 31 HA 0.01 0.30 0.86 -0.75 4.34 4.75 2jmdA18 ALA 31 HB3 0.01 0.03 0.01 -0.04 1.41 1.43 2jmdA18 CYS 32 H 0.03 -0.12 -0.24 -0.55 8.50 7.63 2jmdA18 CYS 32 HA 0.00 0.32 0.82 -0.75 4.58 4.97 2jmdA18 CYS 32 HB2 0.07 -0.12 0.26 -0.04 2.97 3.14 2jmdA18 CYS 32 HB3 0.03 0.07 0.05 -0.04 2.97 3.08 2jmdA18 ILE 33 H 0.02 0.55 0.19 -0.55 8.25 8.47 2jmdA18 ILE 33 HA -0.17 0.12 0.24 -0.75 4.18 3.62 2jmdA18 ILE 33 HB -0.10 -0.11 0.09 -0.04 1.89 1.74 2jmdA18 ILE 33 HG12 -0.22 0.03 -0.11 -0.04 1.49 1.15 2jmdA18 ILE 33 HG13 -0.16 0.04 -0.16 -0.04 1.21 0.88 2jmdA18 ILE 33 HG23 0.03 0.08 -0.09 -0.04 0.93 0.91 2jmdA18 ILE 33 HD13 -0.76 0.01 0.01 -0.04 0.88 0.10 2jmdA18 ILE 34 H -0.02 0.10 -0.36 -0.55 8.25 7.42 2jmdA18 ILE 34 HA -0.03 0.09 0.29 -0.75 4.18 3.78 2jmdA18 ILE 34 HB -0.00 0.09 0.03 -0.04 1.89 1.96 2jmdA18 ILE 34 HG12 0.02 -0.00 0.00 -0.04 1.49 1.47 2jmdA18 ILE 34 HG13 0.01 -0.13 0.01 -0.04 1.21 1.06 2jmdA18 ILE 34 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 2jmdA18 ILE 34 HD13 0.02 0.09 0.07 -0.04 0.88 1.01 2jmdA18 LYS 35 H -0.03 0.18 -0.44 -0.55 8.42 7.57 2jmdA18 LYS 35 HA -0.04 0.09 0.32 -0.75 4.32 3.93 2jmdA18 LYS 35 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 2jmdA18 LYS 35 HB3 -0.03 0.13 0.05 -0.04 1.79 1.90 2jmdA18 LYS 35 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 2jmdA18 LYS 35 HG3 -0.03 0.01 0.09 -0.04 1.46 1.48 2jmdA18 LYS 35 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 2jmdA18 LYS 35 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.63 2jmdA18 LYS 35 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jmdA18 LYS 35 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2jmdA18 SER 36 H -0.08 0.20 -0.71 -0.55 8.46 7.33 2jmdA18 SER 36 HA -0.08 0.17 0.98 -0.75 4.49 4.81 2jmdA18 SER 36 HB2 -0.13 0.04 0.13 -0.04 3.95 3.94 2jmdA18 SER 36 HB3 -0.10 -0.01 0.16 -0.04 3.93 3.93 2jmdA18 ILE 37 H -0.13 0.24 -0.04 -0.55 8.25 7.78 2jmdA18 ILE 37 HA -0.23 0.65 0.98 -0.75 4.18 4.82 2jmdA18 ILE 37 HB -0.18 -0.06 0.08 -0.04 1.89 1.70 2jmdA18 ILE 37 HG12 -0.08 0.18 0.10 -0.04 1.49 1.65 2jmdA18 ILE 37 HG13 -0.08 0.03 -0.06 -0.04 1.21 1.05 2jmdA18 ILE 37 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.77 2jmdA18 ILE 37 HD13 0.07 -0.05 -0.24 -0.04 0.88 0.62 2jmdA18 ARG 38 H -0.16 0.46 0.09 -0.55 8.46 8.30 2jmdA18 ARG 38 HA -0.32 0.18 0.73 -0.75 4.34 4.18 2jmdA18 ARG 38 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 2jmdA18 ARG 38 HB3 -0.01 -0.07 0.04 -0.04 1.80 1.72 2jmdA18 ARG 38 HG2 -0.05 0.29 0.04 -0.04 1.67 1.90 2jmdA18 ARG 38 HG3 -0.04 0.01 -0.21 -0.04 1.67 1.39 2jmdA18 ARG 38 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.07 2jmdA18 ARG 38 HD3 -0.01 -0.04 -0.13 -0.04 3.22 3.00 2jmdA18 ASP 39 H -0.14 -0.06 -0.63 -0.55 8.40 7.02 2jmdA18 ASP 39 HA -0.05 0.21 0.87 -0.75 4.63 4.91 2jmdA18 ASP 39 HB2 -0.05 -0.04 -0.06 -0.04 2.71 2.52 2jmdA18 ASP 39 HB3 -0.06 0.08 0.08 -0.04 2.70 2.76 2jmdA18 ALA 40 H -0.10 0.08 -0.12 -0.55 8.40 7.72 2jmdA18 ALA 40 HA -0.05 0.12 0.64 -0.75 4.34 4.30 2jmdA18 ALA 40 HB3 -0.06 0.04 0.16 -0.04 1.41 1.51 2jmdA18 GLY 41 H -0.12 0.48 0.25 -0.55 8.43 8.49 2jmdA18 GLY 41 HA2 -0.08 0.10 0.34 -0.51 4.01 3.86 2jmdA18 GLY 41 HA3 -0.04 0.02 0.28 -0.51 4.01 3.76 2jmdA18 HIS 42 H 0.07 0.13 0.08 -0.55 8.41 8.14 2jmdA18 HIS 42 HA -0.04 0.11 0.79 -0.75 4.63 4.74 2jmdA18 HIS 42 HB2 -0.01 -0.07 0.20 -0.04 3.26 3.33 2jmdA18 HIS 42 HB3 -0.02 0.21 0.14 -0.04 3.20 3.49 2jmdA18 HIS 42 HD2 -0.02 -0.07 0.00 -0.04 6.97 6.83 2jmdA18 HIS 42 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2jmdA18 LYS 43 H -0.05 0.64 0.18 -0.55 8.42 8.63 2jmdA18 LYS 43 HA 0.01 0.04 0.70 -0.75 4.32 4.32 2jmdA18 LYS 43 HB2 -0.00 0.03 -0.31 -0.04 1.87 1.55 2jmdA18 LYS 43 HB3 0.01 0.01 -0.39 -0.04 1.79 1.37 2jmdA18 LYS 43 HG2 -0.03 -0.03 -0.31 -0.04 1.46 1.05 2jmdA18 LYS 43 HG3 -0.04 -0.01 -0.49 -0.04 1.46 0.87 2jmdA18 LYS 43 HD2 -0.02 0.00 -0.18 -0.04 1.69 1.45 2jmdA18 LYS 43 HD3 -0.01 0.04 -0.20 -0.04 1.68 1.47 2jmdA18 LYS 43 HE2 0.01 0.00 -0.23 -0.04 2.99 2.72 2jmdA18 LYS 43 HE3 -0.01 -0.05 -0.21 -0.04 2.99 2.69 2jmdA18 CYS 44 H -0.01 0.50 0.15 -0.55 8.50 8.60 2jmdA18 CYS 44 HA -0.27 0.21 0.81 -0.75 4.58 4.57 2jmdA18 CYS 44 HB2 0.08 -0.07 0.03 -0.04 2.97 2.97 2jmdA18 CYS 44 HB3 -0.00 0.03 0.04 -0.04 2.97 3.00 2jmdA18 PRO 45 HA -0.04 0.14 0.22 -0.51 4.44 4.25 2jmdA18 PRO 45 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.28 2jmdA18 PRO 45 HB3 -0.06 0.09 0.09 -0.04 2.02 2.09 2jmdA18 PRO 45 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 2jmdA18 PRO 45 HG3 -0.11 0.02 0.08 -0.04 2.03 1.98 2jmdA18 PRO 45 HD2 -0.51 -0.01 0.24 -0.04 3.68 3.36 2jmdA18 PRO 45 HD3 -0.27 0.29 0.24 -0.04 3.65 3.88 2jmdA18 VAL 46 H 0.03 -0.01 -0.26 -0.55 8.24 7.45 2jmdA18 VAL 46 HA -0.00 0.21 0.44 -0.75 4.13 4.02 2jmdA18 VAL 46 HB -0.05 0.09 -0.02 -0.04 2.12 2.10 2jmdA18 VAL 46 HG13 0.03 0.01 0.00 -0.04 0.97 0.98 2jmdA18 VAL 46 HG23 -0.19 -0.03 0.03 -0.04 0.95 0.72 2jmdA18 ASP 47 H -0.05 -0.03 -0.06 -0.55 8.40 7.72 2jmdA18 ASP 47 HA 0.03 0.29 0.79 -0.75 4.63 4.98 2jmdA18 ASP 47 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 2jmdA18 ASP 47 HB3 0.10 0.05 -0.04 -0.04 2.70 2.77 2jmdA18 ASN 48 H 0.00 0.15 -0.31 -0.55 8.53 7.83 2jmdA18 ASN 48 HA 0.00 0.20 0.22 -0.75 4.76 4.42 2jmdA18 ASN 48 HB2 0.01 0.07 -0.29 -0.04 2.88 2.63 2jmdA18 ASN 48 HB3 0.01 -0.05 0.10 -0.04 2.79 2.80 2jmdA18 ASN 48 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.94 2jmdA18 ASN 48 HD22 0.00 -0.03 -0.11 -0.04 7.74 7.56 2jmdA18 GLU 49 H 0.04 -0.06 -0.22 -0.55 8.60 7.82 2jmdA18 GLU 49 HA 0.04 0.23 0.88 -0.75 4.29 4.69 2jmdA18 GLU 49 HB2 0.09 -0.15 -0.02 -0.04 2.09 1.97 2jmdA18 GLU 49 HB3 0.06 0.07 -0.00 -0.04 1.99 2.07 2jmdA18 GLU 49 HG2 0.08 0.04 -0.18 -0.04 2.34 2.25 2jmdA18 GLU 49 HG3 0.09 -0.01 -0.03 -0.04 2.34 2.35 2jmdA18 ILE 50 H 0.03 0.15 0.14 -0.55 8.25 8.02 2jmdA18 ILE 50 HA 0.03 0.22 0.66 -0.75 4.18 4.33 2jmdA18 ILE 50 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 2jmdA18 ILE 50 HG12 0.02 -0.01 0.09 -0.04 1.49 1.55 2jmdA18 ILE 50 HG13 0.02 -0.01 0.04 -0.04 1.21 1.22 2jmdA18 ILE 50 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 2jmdA18 ILE 50 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 2jmdA18 LEU 51 H 0.05 0.64 -0.00 -0.55 8.37 8.51 2jmdA18 LEU 51 HA 0.05 0.12 0.88 -0.75 4.35 4.65 2jmdA18 LEU 51 HB2 0.04 -0.03 -0.22 -0.04 1.64 1.39 2jmdA18 LEU 51 HB3 0.01 -0.04 -0.20 -0.04 1.64 1.37 2jmdA18 LEU 51 HG 0.04 0.07 -0.46 -0.04 1.64 1.25 2jmdA18 LEU 51 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2jmdA18 LEU 51 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.60 2jmdA18 LEU 52 H 0.03 0.16 0.08 -0.55 8.37 8.10 2jmdA18 LEU 52 HA -0.01 0.27 0.82 -0.75 4.35 4.67 2jmdA18 LEU 52 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.62 2jmdA18 LEU 52 HB3 -0.09 -0.09 0.12 -0.04 1.64 1.53 2jmdA18 LEU 52 HG -0.07 0.03 -0.01 -0.04 1.64 1.55 2jmdA18 LEU 52 HD13 -0.17 0.04 -0.08 -0.04 0.93 0.67 2jmdA18 LEU 52 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.70 2jmdA18 GLU 53 H -0.03 0.21 0.14 -0.55 8.60 8.38 2jmdA18 GLU 53 HA 0.06 0.10 0.30 -0.75 4.29 4.00 2jmdA18 GLU 53 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 2jmdA18 GLU 53 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 2jmdA18 GLU 53 HG2 0.11 -0.00 -0.01 -0.04 2.34 2.40 2jmdA18 GLU 53 HG3 0.27 -0.00 0.03 -0.04 2.34 2.60 2jmdA18 ASN 54 H -0.01 0.04 -0.11 -0.55 8.53 7.90 2jmdA18 ASN 54 HA -0.00 0.16 0.51 -0.75 4.76 4.68 2jmdA18 ASN 54 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.89 2jmdA18 ASN 54 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.69 2jmdA18 ASN 54 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 2jmdA18 ASN 54 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2jmdA18 GLN 55 H 0.01 0.02 -0.67 -0.55 8.47 7.29 2jmdA18 GLN 55 HA 0.02 0.11 0.36 -0.75 4.36 4.09 2jmdA18 GLN 55 HB2 0.04 0.15 0.10 -0.04 2.15 2.39 2jmdA18 GLN 55 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 2jmdA18 GLN 55 HG2 0.00 -0.12 -0.02 -0.04 2.40 2.22 2jmdA18 GLN 55 HG3 0.02 -0.06 0.07 -0.04 2.39 2.38 2jmdA18 GLN 55 HE21 0.02 -0.00 0.04 -0.04 6.97 6.99 2jmdA18 GLN 55 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 2jmdA18 LEU 56 H 0.04 0.14 -0.65 -0.55 8.37 7.36 2jmdA18 LEU 56 HA 0.11 0.02 0.44 -0.75 4.35 4.16 2jmdA18 LEU 56 HB2 0.05 0.17 -0.02 -0.04 1.64 1.80 2jmdA18 LEU 56 HB3 0.09 -0.07 -0.08 -0.04 1.64 1.55 2jmdA18 LEU 56 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 2jmdA18 LEU 56 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 2jmdA18 LEU 56 HD23 0.08 -0.03 -0.18 -0.04 0.89 0.72 2jmdA18 PHE 57 H 0.22 0.12 0.06 -0.55 8.34 8.18 2jmdA18 PHE 57 HA 0.01 0.12 0.43 -0.75 4.62 4.41 2jmdA18 PHE 57 HB2 0.00 0.14 0.32 -0.04 3.15 3.57 2jmdA18 PHE 57 HB3 0.01 -0.18 0.24 -0.04 3.06 3.09 2jmdA18 PHE 57 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 2jmdA18 PHE 57 HE2 -0.01 -0.05 0.03 -0.04 7.38 7.31 2jmdA18 PHE 57 HZ -0.00 -0.05 0.04 -0.04 7.32 7.27 2jmdA18 PRO 58 HA -0.09 0.03 0.47 -0.51 4.44 4.34 2jmdA18 PRO 58 HB2 -0.16 -0.00 -0.12 -0.04 2.28 1.96 2jmdA18 PRO 58 HB3 -0.11 0.07 0.09 -0.04 2.02 2.03 2jmdA18 PRO 58 HG2 -0.39 -0.05 0.07 -0.04 2.03 1.62 2jmdA18 PRO 58 HG3 -0.17 0.04 0.07 -0.04 2.03 1.93 2jmdA18 PRO 58 HD2 -0.51 0.00 0.23 -0.04 3.68 3.36 2jmdA18 PRO 58 HD3 -0.13 0.36 0.22 -0.04 3.65 4.05 2jmdA18 ASP 59 H -0.06 0.16 0.10 -0.55 8.40 8.05 2jmdA18 ASP 59 HA -0.03 0.15 0.82 -0.75 4.63 4.81 2jmdA18 ASP 59 HB2 -0.03 0.01 0.09 -0.04 2.71 2.73 2jmdA18 ASP 59 HB3 -0.01 -0.08 -0.24 -0.04 2.70 2.32 2jmdA18 ASN 60 H -0.03 0.22 0.08 -0.55 8.53 8.25 2jmdA18 ASN 60 HA 0.00 0.09 0.44 -0.75 4.76 4.53 2jmdA18 ASN 60 HB2 0.06 -0.04 0.12 -0.04 2.88 2.98 2jmdA18 ASN 60 HB3 0.04 0.02 0.04 -0.04 2.79 2.84 2jmdA18 ASN 60 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 2jmdA18 ASN 60 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.67 2jmdA18 PHE 61 H 0.13 0.17 -0.07 -0.55 8.34 8.01 2jmdA18 PHE 61 HA 0.00 0.12 0.24 -0.75 4.62 4.23 2jmdA18 PHE 61 HB2 0.00 0.14 -0.07 -0.04 3.15 3.18 2jmdA18 PHE 61 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.93 2jmdA18 PHE 61 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 2jmdA18 PHE 61 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 2jmdA18 PHE 61 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2jmdA18 ALA 62 H -0.52 0.19 0.00 -0.55 8.40 7.53 2jmdA18 ALA 62 HA -0.05 0.04 0.59 -0.75 4.34 4.16 2jmdA18 ALA 62 HB3 -0.17 0.02 0.11 -0.04 1.41 1.33 2jmdA18 LYS 63 H 0.04 0.18 0.20 -0.55 8.42 8.28 2jmdA18 LYS 63 HA 0.06 0.15 0.42 -0.75 4.32 4.19 2jmdA18 LYS 63 HB2 0.44 0.08 -0.36 -0.04 1.87 1.98 2jmdA18 LYS 63 HB3 0.26 0.05 -0.10 -0.04 1.79 1.96 2jmdA18 LYS 63 HG2 0.11 -0.01 0.02 -0.04 1.46 1.55 2jmdA18 LYS 63 HG3 0.15 0.01 0.03 -0.04 1.46 1.61 2jmdA18 LYS 63 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.71 2jmdA18 LYS 63 HD3 0.23 0.01 -0.06 -0.04 1.68 1.82 2jmdA18 LYS 63 HE2 0.18 0.01 -0.06 -0.04 2.99 3.08 2jmdA18 LYS 63 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01