============================================================================= 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 20.398 -16.312 -16.386 -99.200 -91.000 HIS 26 0.900 8.559 -8.697 -14.569 -99.200 -91.000 PHE 28 1.000 8.121 -12.240 -19.004 -99.200 -91.000 HIS 42 0.900 0.969 -3.279 -26.981 -99.200 -91.000 PHE 57 1.000 17.360 -3.445 -23.260 -99.200 -91.000 PHE 61 1.000 20.035 -11.806 -20.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmdA44 GLY 1 HA2 0.00 -0.07 0.12 -0.51 4.01 3.55 2jmdA44 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 2jmdA44 PRO 2 HA -0.00 0.03 0.44 -0.51 4.44 4.40 2jmdA44 PRO 2 HB2 -0.00 0.13 -0.16 -0.04 2.28 2.21 2jmdA44 PRO 2 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 2jmdA44 PRO 2 HG2 -0.00 -0.05 -0.06 -0.04 2.03 1.88 2jmdA44 PRO 2 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2jmdA44 PRO 2 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 2jmdA44 PRO 2 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 2jmdA44 LEU 3 H -0.00 0.09 0.11 -0.55 8.37 8.02 2jmdA44 LEU 3 HA -0.01 0.06 0.50 -0.75 4.35 4.16 2jmdA44 LEU 3 HB2 -0.00 0.04 0.11 -0.04 1.64 1.74 2jmdA44 LEU 3 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.72 2jmdA44 LEU 3 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 2jmdA44 LEU 3 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2jmdA44 LEU 3 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2jmdA44 GLY 4 H -0.01 0.11 0.14 -0.55 8.43 8.12 2jmdA44 GLY 4 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.82 2jmdA44 GLY 4 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 2jmdA44 SER 5 H -0.02 0.05 -0.01 -0.55 8.46 7.93 2jmdA44 SER 5 HA -0.02 0.10 0.27 -0.75 4.49 4.09 2jmdA44 SER 5 HB2 -0.01 0.03 -0.14 -0.04 3.95 3.80 2jmdA44 SER 5 HB3 -0.01 0.16 -0.03 -0.04 3.93 4.02 2jmdA44 LYS 6 H -0.01 0.16 0.07 -0.55 8.42 8.09 2jmdA44 LYS 6 HA -0.13 0.09 0.60 -0.75 4.32 4.13 2jmdA44 LYS 6 HB2 -0.02 0.07 0.06 -0.04 1.87 1.93 2jmdA44 LYS 6 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 2jmdA44 LYS 6 HG2 0.17 -0.01 -0.19 -0.04 1.46 1.39 2jmdA44 LYS 6 HG3 -0.14 -0.01 0.01 -0.04 1.46 1.28 2jmdA44 LYS 6 HD2 0.09 0.00 -0.01 -0.04 1.69 1.73 2jmdA44 LYS 6 HD3 0.14 -0.02 -0.02 -0.04 1.68 1.74 2jmdA44 LYS 6 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2jmdA44 LYS 6 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jmdA44 TYR 7 H -0.33 0.16 0.11 -0.55 8.29 7.68 2jmdA44 TYR 7 HA -0.11 -0.02 0.29 -0.75 4.56 3.96 2jmdA44 TYR 7 HB2 -0.03 0.17 0.03 -0.04 3.06 3.19 2jmdA44 TYR 7 HB3 -0.08 -0.07 0.13 -0.04 2.98 2.92 2jmdA44 TYR 7 HD2 -0.13 -0.00 -0.10 -0.04 7.15 6.89 2jmdA44 TYR 7 HE2 0.09 0.02 -0.02 -0.04 6.85 6.90 2jmdA44 GLU 8 H -0.06 0.26 -0.16 -0.55 8.60 8.09 2jmdA44 GLU 8 HA 0.01 -0.09 0.40 -0.75 4.29 3.86 2jmdA44 GLU 8 HB2 0.01 0.20 -0.52 -0.04 2.09 1.75 2jmdA44 GLU 8 HB3 -0.02 0.00 -0.29 -0.04 1.99 1.64 2jmdA44 GLU 8 HG2 0.00 -0.05 -0.54 -0.04 2.34 1.71 2jmdA44 GLU 8 HG3 0.01 -0.03 -0.66 -0.04 2.34 1.62 2jmdA44 CYS 9 H 0.01 0.21 -0.30 -0.55 8.50 7.87 2jmdA44 CYS 9 HA -0.03 0.34 0.60 -0.75 4.58 4.73 2jmdA44 CYS 9 HB2 0.06 -0.08 0.14 -0.04 2.97 3.06 2jmdA44 CYS 9 HB3 0.05 0.10 0.32 -0.04 2.97 3.40 2jmdA44 PRO 10 HA 0.03 0.16 0.32 -0.51 4.44 4.43 2jmdA44 PRO 10 HB2 0.16 -0.02 -0.00 -0.04 2.28 2.37 2jmdA44 PRO 10 HB3 0.03 0.10 0.11 -0.04 2.02 2.22 2jmdA44 PRO 10 HG2 -0.16 -0.01 0.14 -0.04 2.03 1.95 2jmdA44 PRO 10 HG3 -0.08 0.14 0.16 -0.04 2.03 2.20 2jmdA44 PRO 10 HD2 -0.16 -0.04 0.33 -0.04 3.68 3.76 2jmdA44 PRO 10 HD3 -0.20 0.43 0.53 -0.04 3.65 4.37 2jmdA44 ILE 11 H 0.25 -0.04 -0.32 -0.55 8.25 7.59 2jmdA44 ILE 11 HA 0.05 0.20 0.48 -0.75 4.18 4.16 2jmdA44 ILE 11 HB 0.09 -0.21 0.08 -0.04 1.89 1.81 2jmdA44 ILE 11 HG12 -0.07 0.13 0.00 -0.04 1.49 1.50 2jmdA44 ILE 11 HG13 0.13 -0.07 0.02 -0.04 1.21 1.25 2jmdA44 ILE 11 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.80 2jmdA44 ILE 11 HD13 -0.40 -0.00 -0.12 -0.04 0.88 0.32 2jmdA44 CYS 12 H 0.07 -0.01 -0.11 -0.55 8.50 7.90 2jmdA44 CYS 12 HA 0.02 0.29 0.75 -0.75 4.58 4.88 2jmdA44 CYS 12 HB2 0.02 0.09 0.09 -0.04 2.97 3.12 2jmdA44 CYS 12 HB3 0.02 -0.03 0.03 -0.04 2.97 2.96 2jmdA44 LEU 13 H 0.04 0.42 0.03 -0.55 8.37 8.31 2jmdA44 LEU 13 HA 0.02 0.01 0.14 -0.75 4.35 3.76 2jmdA44 LEU 13 HB2 0.01 0.18 -0.03 -0.04 1.64 1.76 2jmdA44 LEU 13 HB3 0.01 0.02 0.15 -0.04 1.64 1.78 2jmdA44 LEU 13 HG 0.02 0.08 -0.31 -0.04 1.64 1.38 2jmdA44 LEU 13 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 2jmdA44 LEU 13 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2jmdA44 MET 14 H 0.02 -0.14 -0.43 -0.55 8.47 7.37 2jmdA44 MET 14 HA 0.01 0.29 0.90 -0.75 4.52 4.97 2jmdA44 MET 14 HB2 0.02 -0.19 0.11 -0.04 2.15 2.04 2jmdA44 MET 14 HB3 0.01 0.02 -0.02 -0.04 2.03 2.00 2jmdA44 MET 14 HG2 0.01 0.09 -0.04 -0.04 2.63 2.65 2jmdA44 MET 14 HG3 0.01 0.13 -0.13 -0.04 2.56 2.54 2jmdA44 MET 14 HE3 0.01 -0.03 0.01 -0.04 2.10 2.05 2jmdA44 ALA 15 H 0.02 0.11 0.21 -0.55 8.40 8.19 2jmdA44 ALA 15 HA 0.02 0.24 0.44 -0.75 4.34 4.28 2jmdA44 ALA 15 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 2jmdA44 LEU 16 H 0.01 0.48 0.05 -0.55 8.37 8.36 2jmdA44 LEU 16 HA 0.01 -0.05 0.90 -0.75 4.35 4.46 2jmdA44 LEU 16 HB2 -0.03 0.19 0.06 -0.04 1.64 1.82 2jmdA44 LEU 16 HB3 -0.05 -0.14 -0.03 -0.04 1.64 1.38 2jmdA44 LEU 16 HG 0.01 0.02 -0.74 -0.04 1.64 0.89 2jmdA44 LEU 16 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 2jmdA44 LEU 16 HD23 -0.05 0.04 -0.44 -0.04 0.89 0.39 2jmdA44 ARG 17 H 0.02 0.07 0.11 -0.55 8.46 8.10 2jmdA44 ARG 17 HA 0.01 0.24 0.50 -0.75 4.34 4.34 2jmdA44 ARG 17 HB2 0.02 0.07 0.09 -0.04 1.90 2.03 2jmdA44 ARG 17 HB3 0.02 -0.27 0.18 -0.04 1.80 1.70 2jmdA44 ARG 17 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.63 2jmdA44 ARG 17 HG3 0.02 0.04 -0.16 -0.04 1.67 1.53 2jmdA44 ARG 17 HD2 0.01 0.07 0.10 -0.04 3.22 3.36 2jmdA44 ARG 17 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2jmdA44 GLU 18 H 0.03 -0.23 0.14 -0.55 8.60 7.98 2jmdA44 GLU 18 HA 0.03 0.40 0.94 -0.75 4.29 4.91 2jmdA44 GLU 18 HB2 0.05 -0.54 0.18 -0.04 2.09 1.74 2jmdA44 GLU 18 HB3 0.06 0.17 0.07 -0.04 1.99 2.25 2jmdA44 GLU 18 HG2 0.03 -0.08 -0.21 -0.04 2.34 2.04 2jmdA44 GLU 18 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 2jmdA44 ALA 19 H -0.00 -0.29 -0.04 -0.55 8.40 7.52 2jmdA44 ALA 19 HA -0.12 -0.05 0.29 -0.75 4.34 3.70 2jmdA44 ALA 19 HB3 -0.29 0.07 -0.01 -0.04 1.41 1.14 2jmdA44 VAL 20 H 0.05 0.56 0.17 -0.55 8.24 8.47 2jmdA44 VAL 20 HA 0.18 0.39 0.71 -0.75 4.13 4.66 2jmdA44 VAL 20 HB 0.13 0.06 -0.17 -0.04 2.12 2.10 2jmdA44 VAL 20 HG13 0.09 -0.04 -0.18 -0.04 0.97 0.80 2jmdA44 VAL 20 HG23 0.17 -0.00 -0.25 -0.04 0.95 0.82 2jmdA44 GLN 21 H 0.36 0.55 0.17 -0.55 8.47 9.00 2jmdA44 GLN 21 HA 0.17 0.18 0.89 -0.75 4.36 4.84 2jmdA44 GLN 21 HB2 0.51 0.01 0.06 -0.04 2.15 2.69 2jmdA44 GLN 21 HB3 0.40 0.01 0.14 -0.04 2.02 2.53 2jmdA44 GLN 21 HG2 0.22 0.06 -0.26 -0.04 2.40 2.38 2jmdA44 GLN 21 HG3 0.16 -0.02 0.01 -0.04 2.39 2.50 2jmdA44 GLN 21 HE21 -0.01 0.06 -0.10 -0.04 6.97 6.88 2jmdA44 GLN 21 HE22 -0.11 -0.01 -0.05 -0.04 7.69 7.48 2jmdA44 THR 22 H 0.17 0.49 0.33 -0.55 8.28 8.72 2jmdA44 THR 22 HA 0.20 0.30 0.82 -0.75 4.39 4.96 2jmdA44 THR 22 HB 0.21 -0.03 0.02 -0.04 4.32 4.48 2jmdA44 THR 22 HG23 0.30 0.03 -0.22 -0.04 1.22 1.29 2jmdA44 PRO 23 HA 0.16 0.13 0.35 -0.51 4.44 4.56 2jmdA44 PRO 23 HB2 0.08 0.02 0.02 -0.04 2.28 2.36 2jmdA44 PRO 23 HB3 0.10 0.07 0.09 -0.04 2.02 2.24 2jmdA44 PRO 23 HG2 0.06 -0.01 0.11 -0.04 2.03 2.15 2jmdA44 PRO 23 HG3 0.12 0.17 0.12 -0.04 2.03 2.40 2jmdA44 PRO 23 HD2 0.11 -0.01 0.17 -0.04 3.68 3.91 2jmdA44 PRO 23 HD3 0.11 0.39 0.14 -0.04 3.65 4.26 2jmdA44 CYS 24 H 0.11 0.06 -0.24 -0.55 8.50 7.88 2jmdA44 CYS 24 HA 0.03 0.11 0.30 -0.75 4.58 4.26 2jmdA44 CYS 24 HB2 0.14 0.04 -0.01 -0.04 2.97 3.10 2jmdA44 CYS 24 HB3 0.25 -0.11 -0.08 -0.04 2.97 3.00 2jmdA44 GLY 25 H -0.00 0.10 -0.44 -0.55 8.43 7.55 2jmdA44 GLY 25 HA2 -0.07 0.08 0.25 -0.51 4.01 3.75 2jmdA44 GLY 25 HA3 -0.19 0.22 0.92 -0.51 4.01 4.46 2jmdA44 HIS 26 H 0.01 0.01 0.15 -0.55 8.41 8.03 2jmdA44 HIS 26 HA -0.17 0.26 0.88 -0.75 4.63 4.85 2jmdA44 HIS 26 HB2 0.08 -0.09 -0.06 -0.04 3.26 3.16 2jmdA44 HIS 26 HB3 -0.60 0.01 0.02 -0.04 3.20 2.59 2jmdA44 HIS 26 HD2 0.16 -0.08 -0.17 -0.04 6.97 6.84 2jmdA44 HIS 26 HE1 0.03 0.06 -0.11 -0.04 7.75 7.69 2jmdA44 ARG 27 H -0.36 0.26 0.17 -0.55 8.46 7.98 2jmdA44 ARG 27 HA -0.09 0.46 0.99 -0.75 4.34 4.94 2jmdA44 ARG 27 HB2 -0.21 -0.00 0.05 -0.04 1.90 1.69 2jmdA44 ARG 27 HB3 -0.21 -0.05 -0.11 -0.04 1.80 1.39 2jmdA44 ARG 27 HG2 -0.09 0.06 -0.18 -0.04 1.67 1.42 2jmdA44 ARG 27 HG3 -0.09 -0.03 -0.38 -0.04 1.67 1.12 2jmdA44 ARG 27 HD2 -0.22 -0.02 -0.05 -0.04 3.22 2.88 2jmdA44 ARG 27 HD3 -0.33 -0.02 -0.09 -0.04 3.22 2.74 2jmdA44 PHE 28 H 0.05 0.58 0.23 -0.55 8.34 8.65 2jmdA44 PHE 28 HA -0.00 0.12 0.88 -0.75 4.62 4.86 2jmdA44 PHE 28 HB2 0.02 0.09 -0.01 -0.04 3.15 3.20 2jmdA44 PHE 28 HB3 0.00 -0.17 0.24 -0.04 3.06 3.09 2jmdA44 PHE 28 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.14 2jmdA44 PHE 28 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 2jmdA44 PHE 28 HZ -0.27 -0.02 -0.04 -0.04 7.32 6.95 2jmdA44 CYS 29 H 0.20 0.16 0.30 -0.55 8.50 8.60 2jmdA44 CYS 29 HA 0.06 0.05 1.07 -0.75 4.58 5.01 2jmdA44 CYS 29 HB2 0.06 -0.01 0.25 -0.04 2.97 3.22 2jmdA44 CYS 29 HB3 0.04 0.08 0.23 -0.04 2.97 3.28 2jmdA44 LYS 30 H 0.05 0.20 0.18 -0.55 8.42 8.30 2jmdA44 LYS 30 HA 0.05 0.12 0.30 -0.75 4.32 4.03 2jmdA44 LYS 30 HB2 0.05 0.06 0.07 -0.04 1.87 2.01 2jmdA44 LYS 30 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 2jmdA44 LYS 30 HG2 0.02 0.02 0.07 -0.04 1.46 1.52 2jmdA44 LYS 30 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 2jmdA44 LYS 30 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 2jmdA44 LYS 30 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 2jmdA44 LYS 30 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2jmdA44 LYS 30 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2jmdA44 ALA 31 H 0.03 -0.15 -0.50 -0.55 8.40 7.23 2jmdA44 ALA 31 HA 0.00 0.29 0.89 -0.75 4.34 4.77 2jmdA44 ALA 31 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2jmdA44 CYS 32 H 0.02 -0.13 -0.15 -0.55 8.50 7.69 2jmdA44 CYS 32 HA -0.02 0.30 0.71 -0.75 4.58 4.80 2jmdA44 CYS 32 HB2 0.04 -0.18 0.29 -0.04 2.97 3.08 2jmdA44 CYS 32 HB3 -0.00 0.11 0.06 -0.04 2.97 3.09 2jmdA44 ILE 33 H -0.03 0.40 0.15 -0.55 8.25 8.22 2jmdA44 ILE 33 HA -0.30 0.16 0.31 -0.75 4.18 3.59 2jmdA44 ILE 33 HB -0.39 -0.09 0.07 -0.04 1.89 1.44 2jmdA44 ILE 33 HG12 -0.16 0.02 -0.13 -0.04 1.49 1.17 2jmdA44 ILE 33 HG13 -0.16 0.03 -0.21 -0.04 1.21 0.83 2jmdA44 ILE 33 HG23 0.04 0.09 -0.10 -0.04 0.93 0.92 2jmdA44 ILE 33 HD13 -0.81 0.01 -0.00 -0.04 0.88 0.04 2jmdA44 ILE 34 H -0.03 0.11 -0.34 -0.55 8.25 7.44 2jmdA44 ILE 34 HA -0.03 0.06 0.31 -0.75 4.18 3.77 2jmdA44 ILE 34 HB -0.01 0.21 0.09 -0.04 1.89 2.14 2jmdA44 ILE 34 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 2jmdA44 ILE 34 HG13 0.01 -0.13 0.02 -0.04 1.21 1.06 2jmdA44 ILE 34 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 2jmdA44 ILE 34 HD13 0.01 0.08 0.08 -0.04 0.88 1.00 2jmdA44 LYS 35 H -0.04 0.17 -0.53 -0.55 8.42 7.47 2jmdA44 LYS 35 HA -0.04 0.08 0.25 -0.75 4.32 3.85 2jmdA44 LYS 35 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 2jmdA44 LYS 35 HB3 -0.04 0.16 0.08 -0.04 1.79 1.95 2jmdA44 LYS 35 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2jmdA44 LYS 35 HG3 -0.03 0.00 0.12 -0.04 1.46 1.51 2jmdA44 LYS 35 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2jmdA44 LYS 35 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2jmdA44 LYS 35 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2jmdA44 LYS 35 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2jmdA44 SER 36 H -0.09 0.15 -0.85 -0.55 8.46 7.12 2jmdA44 SER 36 HA -0.08 0.17 0.93 -0.75 4.49 4.75 2jmdA44 SER 36 HB2 -0.16 0.06 0.15 -0.04 3.95 3.96 2jmdA44 SER 36 HB3 -0.12 -0.02 0.15 -0.04 3.93 3.90 2jmdA44 ILE 37 H -0.09 0.24 -0.00 -0.55 8.25 7.85 2jmdA44 ILE 37 HA -0.14 0.63 0.95 -0.75 4.18 4.87 2jmdA44 ILE 37 HB 0.01 -0.01 0.08 -0.04 1.89 1.94 2jmdA44 ILE 37 HG12 -0.05 0.18 0.05 -0.04 1.49 1.63 2jmdA44 ILE 37 HG13 0.00 0.01 -0.08 -0.04 1.21 1.10 2jmdA44 ILE 37 HG23 -0.08 -0.00 -0.05 -0.04 0.93 0.75 2jmdA44 ILE 37 HD13 0.04 -0.05 -0.35 -0.04 0.88 0.47 2jmdA44 ARG 38 H -0.09 0.53 0.13 -0.55 8.46 8.48 2jmdA44 ARG 38 HA -0.21 0.20 0.80 -0.75 4.34 4.39 2jmdA44 ARG 38 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 2jmdA44 ARG 38 HB3 0.01 -0.10 0.05 -0.04 1.80 1.72 2jmdA44 ARG 38 HG2 -0.03 0.35 0.02 -0.04 1.67 1.96 2jmdA44 ARG 38 HG3 -0.03 0.03 -0.24 -0.04 1.67 1.39 2jmdA44 ARG 38 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 2jmdA44 ARG 38 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2jmdA44 ASP 39 H -0.12 -0.06 -0.57 -0.55 8.40 7.10 2jmdA44 ASP 39 HA -0.06 0.21 0.85 -0.75 4.63 4.88 2jmdA44 ASP 39 HB2 -0.05 -0.07 -0.08 -0.04 2.71 2.47 2jmdA44 ASP 39 HB3 -0.06 0.18 0.02 -0.04 2.70 2.80 2jmdA44 ALA 40 H -0.10 0.07 -0.16 -0.55 8.40 7.66 2jmdA44 ALA 40 HA -0.06 0.16 0.85 -0.75 4.34 4.54 2jmdA44 ALA 40 HB3 -0.06 0.04 0.17 -0.04 1.41 1.51 2jmdA44 GLY 41 H -0.13 0.46 0.29 -0.55 8.43 8.50 2jmdA44 GLY 41 HA2 -0.18 0.12 0.45 -0.51 4.01 3.88 2jmdA44 GLY 41 HA3 -0.07 0.02 0.25 -0.51 4.01 3.69 2jmdA44 HIS 42 H -0.01 0.13 0.09 -0.55 8.41 8.08 2jmdA44 HIS 42 HA -0.03 0.13 0.62 -0.75 4.63 4.60 2jmdA44 HIS 42 HB2 -0.01 -0.06 0.23 -0.04 3.26 3.39 2jmdA44 HIS 42 HB3 -0.01 0.11 0.13 -0.04 3.20 3.39 2jmdA44 HIS 42 HD2 -0.02 -0.12 0.02 -0.04 6.97 6.81 2jmdA44 HIS 42 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2jmdA44 LYS 43 H -0.02 0.58 0.25 -0.55 8.42 8.67 2jmdA44 LYS 43 HA 0.03 0.26 0.68 -0.75 4.32 4.54 2jmdA44 LYS 43 HB2 0.01 -0.07 -0.32 -0.04 1.87 1.45 2jmdA44 LYS 43 HB3 0.02 0.07 -0.44 -0.04 1.79 1.39 2jmdA44 LYS 43 HG2 -0.03 -0.03 -0.37 -0.04 1.46 1.00 2jmdA44 LYS 43 HG3 -0.04 -0.04 -0.30 -0.04 1.46 1.04 2jmdA44 LYS 43 HD2 -0.01 0.01 -0.18 -0.04 1.69 1.47 2jmdA44 LYS 43 HD3 -0.00 0.01 -0.21 -0.04 1.68 1.44 2jmdA44 LYS 43 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.85 2jmdA44 LYS 43 HE3 -0.03 -0.02 -0.15 -0.04 2.99 2.75 2jmdA44 CYS 44 H 0.03 0.57 0.15 -0.55 8.50 8.69 2jmdA44 CYS 44 HA -0.17 0.22 0.87 -0.75 4.58 4.75 2jmdA44 CYS 44 HB2 -0.08 -0.07 -0.01 -0.04 2.97 2.77 2jmdA44 CYS 44 HB3 0.09 0.02 0.03 -0.04 2.97 3.06 2jmdA44 PRO 45 HA -0.05 0.13 0.10 -0.51 4.44 4.10 2jmdA44 PRO 45 HB2 -0.04 0.09 -0.05 -0.04 2.28 2.24 2jmdA44 PRO 45 HB3 -0.07 0.09 0.08 -0.04 2.02 2.08 2jmdA44 PRO 45 HG2 -0.07 -0.01 0.03 -0.04 2.03 1.94 2jmdA44 PRO 45 HG3 -0.15 0.06 0.06 -0.04 2.03 1.95 2jmdA44 PRO 45 HD2 -0.34 -0.02 0.19 -0.04 3.68 3.47 2jmdA44 PRO 45 HD3 -0.23 0.32 0.26 -0.04 3.65 3.96 2jmdA44 VAL 46 H -0.05 0.00 -0.40 -0.55 8.24 7.24 2jmdA44 VAL 46 HA -0.00 0.16 0.42 -0.75 4.13 3.95 2jmdA44 VAL 46 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 2jmdA44 VAL 46 HG13 -0.30 -0.02 -0.06 -0.04 0.97 0.56 2jmdA44 VAL 46 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 2jmdA44 ASP 47 H -0.02 0.07 -0.10 -0.55 8.40 7.80 2jmdA44 ASP 47 HA 0.03 0.29 0.87 -0.75 4.63 5.06 2jmdA44 ASP 47 HB2 0.08 0.04 0.09 -0.04 2.71 2.89 2jmdA44 ASP 47 HB3 0.11 0.03 -0.14 -0.04 2.70 2.66 2jmdA44 ASN 48 H 0.00 0.27 -0.07 -0.55 8.53 8.19 2jmdA44 ASN 48 HA 0.01 0.06 0.15 -0.75 4.76 4.22 2jmdA44 ASN 48 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 2jmdA44 ASN 48 HB3 0.00 0.03 -0.10 -0.04 2.79 2.69 2jmdA44 ASN 48 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.89 2jmdA44 ASN 48 HD22 0.01 0.00 -0.13 -0.04 7.74 7.58 2jmdA44 GLU 49 H 0.06 -0.01 -0.23 -0.55 8.60 7.88 2jmdA44 GLU 49 HA 0.05 0.20 0.79 -0.75 4.29 4.57 2jmdA44 GLU 49 HB2 0.14 -0.14 0.01 -0.04 2.09 2.07 2jmdA44 GLU 49 HB3 0.09 0.06 -0.05 -0.04 1.99 2.05 2jmdA44 GLU 49 HG2 0.09 0.10 -0.14 -0.04 2.34 2.35 2jmdA44 GLU 49 HG3 0.10 0.01 -0.03 -0.04 2.34 2.38 2jmdA44 ILE 50 H 0.04 0.14 0.16 -0.55 8.25 8.05 2jmdA44 ILE 50 HA 0.05 0.41 0.59 -0.75 4.18 4.48 2jmdA44 ILE 50 HB 0.03 -0.06 0.17 -0.04 1.89 1.99 2jmdA44 ILE 50 HG12 0.03 -0.02 0.13 -0.04 1.49 1.59 2jmdA44 ILE 50 HG13 0.02 -0.02 0.06 -0.04 1.21 1.23 2jmdA44 ILE 50 HG23 0.02 0.00 -0.10 -0.04 0.93 0.82 2jmdA44 ILE 50 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2jmdA44 LEU 51 H 0.07 0.50 -0.17 -0.55 8.37 8.22 2jmdA44 LEU 51 HA 0.05 0.13 0.87 -0.75 4.35 4.66 2jmdA44 LEU 51 HB2 0.09 0.01 -0.24 -0.04 1.64 1.45 2jmdA44 LEU 51 HB3 0.04 -0.02 -0.18 -0.04 1.64 1.43 2jmdA44 LEU 51 HG 0.05 0.05 -0.40 -0.04 1.64 1.29 2jmdA44 LEU 51 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.93 2jmdA44 LEU 51 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2jmdA44 LEU 52 H 0.02 0.18 0.09 -0.55 8.37 8.11 2jmdA44 LEU 52 HA 0.06 0.27 0.89 -0.75 4.35 4.81 2jmdA44 LEU 52 HB2 -0.04 0.00 0.01 -0.04 1.64 1.57 2jmdA44 LEU 52 HB3 -0.06 -0.10 0.08 -0.04 1.64 1.52 2jmdA44 LEU 52 HG -0.12 0.04 -0.04 -0.04 1.64 1.49 2jmdA44 LEU 52 HD13 -0.36 0.05 -0.08 -0.04 0.93 0.50 2jmdA44 LEU 52 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 2jmdA44 GLU 53 H 0.04 0.25 0.12 -0.55 8.60 8.46 2jmdA44 GLU 53 HA 0.01 0.07 0.33 -0.75 4.29 3.95 2jmdA44 GLU 53 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2jmdA44 GLU 53 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 2jmdA44 GLU 53 HG2 0.02 -0.04 0.03 -0.04 2.34 2.32 2jmdA44 GLU 53 HG3 0.07 0.01 0.05 -0.04 2.34 2.42 2jmdA44 ASN 54 H -0.03 0.05 -0.17 -0.55 8.53 7.84 2jmdA44 ASN 54 HA -0.06 0.16 0.34 -0.75 4.76 4.45 2jmdA44 ASN 54 HB2 -0.05 -0.02 0.00 -0.04 2.88 2.78 2jmdA44 ASN 54 HB3 -0.05 0.08 0.10 -0.04 2.79 2.88 2jmdA44 ASN 54 HD21 -0.03 0.06 0.02 -0.04 7.03 7.04 2jmdA44 ASN 54 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2jmdA44 GLN 55 H -0.05 0.16 -0.74 -0.55 8.47 7.29 2jmdA44 GLN 55 HA -0.17 0.18 0.67 -0.75 4.36 4.29 2jmdA44 GLN 55 HB2 -0.01 0.08 0.07 -0.04 2.15 2.25 2jmdA44 GLN 55 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.10 2jmdA44 GLN 55 HG2 -0.03 0.09 -0.03 -0.04 2.40 2.39 2jmdA44 GLN 55 HG3 -0.03 -0.14 -0.06 -0.04 2.39 2.12 2jmdA44 GLN 55 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2jmdA44 GLN 55 HE22 0.03 0.06 0.02 -0.04 7.69 7.76 2jmdA44 LEU 56 H -0.10 0.22 -0.31 -0.55 8.37 7.63 2jmdA44 LEU 56 HA 0.00 0.17 0.40 -0.75 4.35 4.18 2jmdA44 LEU 56 HB2 -0.02 0.09 0.08 -0.04 1.64 1.74 2jmdA44 LEU 56 HB3 0.05 -0.12 -0.07 -0.04 1.64 1.46 2jmdA44 LEU 56 HG 0.01 0.12 0.10 -0.04 1.64 1.82 2jmdA44 LEU 56 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 2jmdA44 LEU 56 HD23 0.10 -0.03 -0.21 -0.04 0.89 0.71 2jmdA44 PHE 57 H 0.22 0.51 0.17 -0.55 8.34 8.69 2jmdA44 PHE 57 HA 0.07 0.22 0.82 -0.75 4.62 4.97 2jmdA44 PHE 57 HB2 0.13 -0.09 0.24 -0.04 3.15 3.39 2jmdA44 PHE 57 HB3 0.07 -0.02 0.07 -0.04 3.06 3.13 2jmdA44 PHE 57 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 2jmdA44 PHE 57 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 2jmdA44 PHE 57 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 2jmdA44 PRO 58 HA 0.15 0.01 0.31 -0.51 4.44 4.41 2jmdA44 PRO 58 HB2 0.08 0.06 0.01 -0.04 2.28 2.39 2jmdA44 PRO 58 HB3 0.08 -0.06 0.03 -0.04 2.02 2.02 2jmdA44 PRO 58 HG2 0.04 0.07 0.00 -0.04 2.03 2.10 2jmdA44 PRO 58 HG3 0.06 -0.06 -0.06 -0.04 2.03 1.93 2jmdA44 PRO 58 HD2 0.07 0.11 0.08 -0.04 3.68 3.90 2jmdA44 PRO 58 HD3 0.02 0.34 -0.60 -0.04 3.65 3.37 2jmdA44 ASP 59 H 0.14 0.14 -0.20 -0.55 8.40 7.93 2jmdA44 ASP 59 HA 0.12 0.28 0.99 -0.75 4.63 5.27 2jmdA44 ASP 59 HB2 0.06 -0.02 -0.05 -0.04 2.71 2.66 2jmdA44 ASP 59 HB3 0.06 -0.00 0.17 -0.04 2.70 2.89 2jmdA44 ASN 60 H 0.16 0.28 0.10 -0.55 8.53 8.52 2jmdA44 ASN 60 HA -0.06 0.07 0.23 -0.75 4.76 4.24 2jmdA44 ASN 60 HB2 -0.23 -0.03 0.19 -0.04 2.88 2.76 2jmdA44 ASN 60 HB3 -0.06 0.11 0.02 -0.04 2.79 2.82 2jmdA44 ASN 60 HD21 0.14 -0.13 -0.45 -0.04 7.03 6.55 2jmdA44 ASN 60 HD22 0.22 0.08 -0.02 -0.04 7.74 7.98 2jmdA44 PHE 61 H 0.17 0.17 0.23 -0.55 8.34 8.36 2jmdA44 PHE 61 HA -0.02 0.15 0.94 -0.75 4.62 4.94 2jmdA44 PHE 61 HB2 0.01 0.14 0.12 -0.04 3.15 3.37 2jmdA44 PHE 61 HB3 -0.08 -0.02 0.02 -0.04 3.06 2.95 2jmdA44 PHE 61 HD2 0.09 0.07 0.05 -0.04 7.28 7.45 2jmdA44 PHE 61 HE2 0.16 -0.01 -0.02 -0.04 7.38 7.47 2jmdA44 PHE 61 HZ 0.06 -0.02 -0.06 -0.04 7.32 7.25 2jmdA44 ALA 62 H 0.04 0.15 0.12 -0.55 8.40 8.17 2jmdA44 ALA 62 HA -0.02 0.02 0.30 -0.75 4.34 3.89 2jmdA44 ALA 62 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.39 2jmdA44 LYS 63 H 0.00 -0.01 -0.37 -0.55 8.42 7.49 2jmdA44 LYS 63 HA 0.01 0.28 0.75 -0.75 4.32 4.61 2jmdA44 LYS 63 HB2 0.03 0.17 -0.30 -0.04 1.87 1.73 2jmdA44 LYS 63 HB3 0.00 -0.04 -0.22 -0.04 1.79 1.50 2jmdA44 LYS 63 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.35 2jmdA44 LYS 63 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 2jmdA44 LYS 63 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2jmdA44 LYS 63 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 2jmdA44 LYS 63 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jmdA44 LYS 63 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96