============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 8 0.900 -29.560 -7.893 23.708 -99.200 -91.000 HIS 22 0.900 -2.571 -2.533 -0.093 -99.200 -91.000 HIS 35 0.900 -9.843 0.538 3.095 -99.200 -91.000 TYR 38 0.840 -7.681 7.999 2.737 -99.200 -91.000 HIS 61 0.900 10.314 3.510 3.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9kA15 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.58 2d9kA15 GLY 1 HA3 0.00 0.04 0.05 -0.51 4.01 3.59 2d9kA15 SER 2 H 0.00 0.07 0.08 -0.55 8.46 8.06 2d9kA15 SER 2 HA 0.00 0.14 0.56 -0.75 4.49 4.44 2d9kA15 SER 2 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2d9kA15 SER 2 HB3 0.00 0.00 -0.01 -0.04 3.93 3.88 2d9kA15 SER 3 H 0.00 0.07 0.04 -0.55 8.46 8.03 2d9kA15 SER 3 HA 0.00 0.16 0.92 -0.75 4.49 4.82 2d9kA15 SER 3 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2d9kA15 SER 3 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 2d9kA15 GLY 4 H 0.01 0.07 0.13 -0.55 8.43 8.09 2d9kA15 GLY 4 HA2 0.01 0.04 0.28 -0.51 4.01 3.82 2d9kA15 GLY 4 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 2d9kA15 SER 5 H 0.01 -0.04 0.10 -0.55 8.46 7.98 2d9kA15 SER 5 HA 0.02 0.10 0.42 -0.75 4.49 4.28 2d9kA15 SER 5 HB2 0.01 0.00 0.04 -0.04 3.95 3.96 2d9kA15 SER 5 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 2d9kA15 SER 6 H 0.03 0.07 0.18 -0.55 8.46 8.19 2d9kA15 SER 6 HA 0.02 0.17 0.73 -0.75 4.49 4.66 2d9kA15 SER 6 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 2d9kA15 SER 6 HB3 0.04 -0.07 0.10 -0.04 3.93 3.95 2d9kA15 GLY 7 H 0.07 -0.06 0.05 -0.55 8.43 7.95 2d9kA15 GLY 7 HA2 0.03 -0.04 0.38 -0.51 4.01 3.87 2d9kA15 GLY 7 HA3 0.02 0.17 0.49 -0.51 4.01 4.18 2d9kA15 HIS 8 H -0.09 0.23 0.19 -0.55 8.41 8.19 2d9kA15 HIS 8 HA -0.00 0.13 0.48 -0.75 4.63 4.48 2d9kA15 HIS 8 HB2 -0.00 -0.02 0.14 -0.04 3.26 3.34 2d9kA15 HIS 8 HB3 -0.00 0.11 -0.30 -0.04 3.20 2.96 2d9kA15 HIS 8 HD2 -0.00 -0.08 -0.13 -0.04 6.97 6.71 2d9kA15 HIS 8 HE1 -0.00 -0.04 -0.15 -0.04 7.75 7.51 2d9kA15 GLU 9 H 0.13 0.17 0.14 -0.55 8.60 8.49 2d9kA15 GLU 9 HA -0.11 0.16 0.89 -0.75 4.29 4.48 2d9kA15 GLU 9 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 2d9kA15 GLU 9 HB3 0.04 -0.00 0.02 -0.04 1.99 2.01 2d9kA15 GLU 9 HG2 0.00 0.16 -0.10 -0.04 2.34 2.37 2d9kA15 GLU 9 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.34 2d9kA15 GLU 10 H -0.05 0.14 0.14 -0.55 8.60 8.28 2d9kA15 GLU 10 HA 0.09 0.10 0.65 -0.75 4.29 4.38 2d9kA15 GLU 10 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 2d9kA15 GLU 10 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 2d9kA15 GLU 10 HG2 -0.04 -0.02 0.11 -0.04 2.34 2.35 2d9kA15 GLU 10 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2d9kA15 THR 11 H 0.06 0.13 0.14 -0.55 8.28 8.05 2d9kA15 THR 11 HA 0.02 0.01 0.38 -0.75 4.39 4.05 2d9kA15 THR 11 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2d9kA15 THR 11 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 2d9kA15 GLU 12 H 0.01 0.09 0.25 -0.55 8.60 8.40 2d9kA15 GLU 12 HA 0.00 0.06 0.53 -0.75 4.29 4.13 2d9kA15 GLU 12 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 2d9kA15 GLU 12 HB3 0.00 -0.03 0.04 -0.04 1.99 1.97 2d9kA15 GLU 12 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2d9kA15 GLU 12 HG3 0.00 0.06 -0.04 -0.04 2.34 2.32 2d9kA15 CYS 13 H 0.00 0.15 0.18 -0.55 8.50 8.29 2d9kA15 CYS 13 HA 0.00 0.24 0.92 -0.75 4.58 4.99 2d9kA15 CYS 13 HB2 0.00 -0.04 0.05 -0.04 2.97 2.94 2d9kA15 CYS 13 HB3 0.00 0.03 -0.10 -0.04 2.97 2.86 2d9kA15 PRO 14 HA -0.00 0.04 0.42 -0.51 4.44 4.39 2d9kA15 PRO 14 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2d9kA15 PRO 14 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2d9kA15 PRO 14 HG2 0.00 0.02 0.17 -0.04 2.03 2.18 2d9kA15 PRO 14 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2d9kA15 PRO 14 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2d9kA15 PRO 14 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2d9kA15 LEU 15 H -0.00 0.29 0.24 -0.55 8.37 8.36 2d9kA15 LEU 15 HA -0.00 0.06 0.71 -0.75 4.35 4.36 2d9kA15 LEU 15 HB2 -0.00 0.05 -0.32 -0.04 1.64 1.33 2d9kA15 LEU 15 HB3 -0.00 0.00 0.02 -0.04 1.64 1.63 2d9kA15 LEU 15 HG -0.00 0.13 -0.07 -0.04 1.64 1.66 2d9kA15 LEU 15 HD13 -0.00 0.01 0.06 -0.04 0.93 0.96 2d9kA15 LEU 15 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 2d9kA15 ARG 16 H -0.00 0.12 0.13 -0.55 8.46 8.15 2d9kA15 ARG 16 HA -0.00 0.10 0.58 -0.75 4.34 4.27 2d9kA15 ARG 16 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 2d9kA15 ARG 16 HB3 -0.00 -0.04 0.12 -0.04 1.80 1.84 2d9kA15 ARG 16 HG2 -0.00 0.02 -0.21 -0.04 1.67 1.43 2d9kA15 ARG 16 HG3 -0.00 0.03 0.11 -0.04 1.67 1.76 2d9kA15 ARG 16 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2d9kA15 ARG 16 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2d9kA15 LEU 17 H -0.01 0.21 0.26 -0.55 8.37 8.28 2d9kA15 LEU 17 HA -0.01 -0.00 1.03 -0.75 4.35 4.61 2d9kA15 LEU 17 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 2d9kA15 LEU 17 HB3 -0.02 0.10 0.10 -0.04 1.64 1.79 2d9kA15 LEU 17 HG -0.01 0.08 -0.39 -0.04 1.64 1.28 2d9kA15 LEU 17 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2d9kA15 LEU 17 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 2d9kA15 ALA 18 H -0.02 0.42 0.36 -0.55 8.40 8.61 2d9kA15 ALA 18 HA -0.01 0.23 0.99 -0.75 4.34 4.79 2d9kA15 ALA 18 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 2d9kA15 VAL 19 H -0.01 0.22 0.17 -0.55 8.24 8.07 2d9kA15 VAL 19 HA -0.04 0.29 1.03 -0.75 4.13 4.65 2d9kA15 VAL 19 HB -0.01 0.01 0.01 -0.04 2.12 2.08 2d9kA15 VAL 19 HG13 -0.01 0.05 -0.26 -0.04 0.97 0.72 2d9kA15 VAL 19 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 2d9kA15 CYS 20 H -0.03 0.35 0.20 -0.55 8.50 8.46 2d9kA15 CYS 20 HA 0.05 0.15 0.55 -0.75 4.58 4.58 2d9kA15 CYS 20 HB2 0.04 0.13 0.11 -0.04 2.97 3.21 2d9kA15 CYS 20 HB3 0.11 -0.23 0.12 -0.04 2.97 2.93 2d9kA15 GLN 21 H -0.00 0.09 0.20 -0.55 8.47 8.21 2d9kA15 GLN 21 HA -0.06 0.28 0.77 -0.75 4.36 4.60 2d9kA15 GLN 21 HB2 -0.18 0.08 0.07 -0.04 2.15 2.08 2d9kA15 GLN 21 HB3 -0.10 0.05 0.03 -0.04 2.02 1.97 2d9kA15 GLN 21 HG2 -0.85 -0.04 -0.03 -0.04 2.40 1.44 2d9kA15 GLN 21 HG3 -0.32 0.07 -0.01 -0.04 2.39 2.08 2d9kA15 GLN 21 HE21 0.07 0.04 0.02 -0.04 6.97 7.06 2d9kA15 GLN 21 HE22 0.09 0.01 0.03 -0.04 7.69 7.78 2d9kA15 HIS 22 H 0.03 -0.15 0.05 -0.55 8.41 7.80 2d9kA15 HIS 22 HA 0.02 0.27 0.63 -0.75 4.63 4.80 2d9kA15 HIS 22 HB2 0.05 -0.15 0.09 -0.04 3.26 3.21 2d9kA15 HIS 22 HB3 0.02 0.12 -0.06 -0.04 3.20 3.23 2d9kA15 HIS 22 HD2 0.05 -0.10 0.07 -0.04 6.97 6.94 2d9kA15 HIS 22 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 2d9kA15 CYS 23 H 0.22 -0.08 0.02 -0.55 8.50 8.11 2d9kA15 CYS 23 HA 0.09 0.25 0.53 -0.75 4.58 4.69 2d9kA15 CYS 23 HB2 0.11 0.09 -0.01 -0.04 2.97 3.12 2d9kA15 CYS 23 HB3 0.15 0.03 0.03 -0.04 2.97 3.13 2d9kA15 ASP 24 H 0.07 -0.21 -0.42 -0.55 8.40 7.30 2d9kA15 ASP 24 HA 0.01 0.34 0.19 -0.75 4.63 4.42 2d9kA15 ASP 24 HB2 0.02 0.26 -0.07 -0.04 2.71 2.88 2d9kA15 ASP 24 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 2d9kA15 LEU 25 H 0.01 -0.12 -0.06 -0.55 8.37 7.66 2d9kA15 LEU 25 HA -0.00 0.28 0.89 -0.75 4.35 4.76 2d9kA15 LEU 25 HB2 0.03 0.07 -0.19 -0.04 1.64 1.51 2d9kA15 LEU 25 HB3 -0.03 -0.10 -0.09 -0.04 1.64 1.37 2d9kA15 LEU 25 HG -0.02 0.07 0.01 -0.04 1.64 1.65 2d9kA15 LEU 25 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2d9kA15 LEU 25 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 2d9kA15 GLU 26 H -0.02 0.19 0.13 -0.55 8.60 8.35 2d9kA15 GLU 26 HA -0.04 0.14 0.68 -0.75 4.29 4.31 2d9kA15 GLU 26 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2d9kA15 GLU 26 HB3 -0.02 -0.00 0.15 -0.04 1.99 2.07 2d9kA15 GLU 26 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 2d9kA15 GLU 26 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.26 2d9kA15 LEU 27 H -0.06 0.66 0.40 -0.55 8.37 8.83 2d9kA15 LEU 27 HA -0.05 0.17 0.72 -0.75 4.35 4.43 2d9kA15 LEU 27 HB2 -0.18 0.02 -0.10 -0.04 1.64 1.34 2d9kA15 LEU 27 HB3 -0.09 -0.10 0.03 -0.04 1.64 1.43 2d9kA15 LEU 27 HG -0.07 0.12 0.06 -0.04 1.64 1.70 2d9kA15 LEU 27 HD13 -0.18 0.04 -0.44 -0.04 0.93 0.31 2d9kA15 LEU 27 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 2d9kA15 SER 28 H -0.03 0.18 0.17 -0.55 8.46 8.22 2d9kA15 SER 28 HA -0.02 0.18 0.68 -0.75 4.49 4.58 2d9kA15 SER 28 HB2 -0.01 0.15 0.16 -0.04 3.95 4.20 2d9kA15 SER 28 HB3 -0.01 -0.08 0.23 -0.04 3.93 4.02 2d9kA15 ILE 29 H -0.01 0.32 0.31 -0.55 8.25 8.31 2d9kA15 ILE 29 HA -0.00 0.04 0.32 -0.75 4.18 3.78 2d9kA15 ILE 29 HB -0.00 0.05 0.01 -0.04 1.89 1.90 2d9kA15 ILE 29 HG12 0.00 0.06 -0.07 -0.04 1.49 1.44 2d9kA15 ILE 29 HG13 0.01 -0.00 -0.21 -0.04 1.21 0.97 2d9kA15 ILE 29 HG23 -0.00 0.04 0.02 -0.04 0.93 0.95 2d9kA15 ILE 29 HD13 0.01 -0.00 0.00 -0.04 0.88 0.84 2d9kA15 LEU 30 H -0.00 0.04 -0.48 -0.55 8.37 7.38 2d9kA15 LEU 30 HA 0.01 0.12 0.41 -0.75 4.35 4.13 2d9kA15 LEU 30 HB2 0.00 -0.07 0.07 -0.04 1.64 1.59 2d9kA15 LEU 30 HB3 0.00 0.06 -0.06 -0.04 1.64 1.61 2d9kA15 LEU 30 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2d9kA15 LEU 30 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2d9kA15 LEU 30 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2d9kA15 LYS 31 H 0.00 0.20 -0.08 -0.55 8.42 7.99 2d9kA15 LYS 31 HA 0.02 0.11 0.55 -0.75 4.32 4.24 2d9kA15 LYS 31 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.97 2d9kA15 LYS 31 HB3 0.02 -0.01 0.03 -0.04 1.79 1.80 2d9kA15 LYS 31 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2d9kA15 LYS 31 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 2d9kA15 LYS 31 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 2d9kA15 LYS 31 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2d9kA15 LYS 31 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 2d9kA15 LYS 31 HE3 0.01 0.00 -0.07 -0.04 2.99 2.88 2d9kA15 LEU 32 H 0.00 0.66 -0.13 -0.55 8.37 8.36 2d9kA15 LEU 32 HA 0.02 -0.05 0.21 -0.75 4.35 3.78 2d9kA15 LEU 32 HB2 -0.02 -0.01 -0.15 -0.04 1.64 1.42 2d9kA15 LEU 32 HB3 0.02 0.21 0.07 -0.04 1.64 1.89 2d9kA15 LEU 32 HG 0.07 -0.00 -0.35 -0.04 1.64 1.31 2d9kA15 LEU 32 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.61 2d9kA15 LEU 32 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2d9kA15 LYS 33 H 0.04 0.34 -0.28 -0.55 8.42 7.96 2d9kA15 LYS 33 HA 0.05 -0.01 0.31 -0.75 4.32 3.92 2d9kA15 LYS 33 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 2d9kA15 LYS 33 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 2d9kA15 LYS 33 HG2 0.03 0.01 -0.14 -0.04 1.46 1.32 2d9kA15 LYS 33 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 2d9kA15 LYS 33 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2d9kA15 LYS 33 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2d9kA15 LYS 33 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2d9kA15 LYS 33 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2d9kA15 GLU 34 H 0.05 0.21 -0.15 -0.55 8.60 8.17 2d9kA15 GLU 34 HA 0.04 0.02 0.44 -0.75 4.29 4.04 2d9kA15 GLU 34 HB2 0.04 0.07 0.21 -0.04 2.09 2.37 2d9kA15 GLU 34 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 2d9kA15 GLU 34 HG2 0.02 -0.01 0.05 -0.04 2.34 2.37 2d9kA15 GLU 34 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 2d9kA15 HIS 35 H 0.14 0.68 -0.02 -0.55 8.41 8.66 2d9kA15 HIS 35 HA 0.05 -0.02 0.33 -0.75 4.63 4.24 2d9kA15 HIS 35 HB2 0.02 -0.03 -0.03 -0.04 3.26 3.19 2d9kA15 HIS 35 HB3 0.03 0.07 0.03 -0.04 3.20 3.29 2d9kA15 HIS 35 HD2 0.07 0.00 -0.09 -0.04 6.97 6.91 2d9kA15 HIS 35 HE1 0.07 0.05 -0.06 -0.04 7.75 7.76 2d9kA15 GLU 36 H 0.26 0.77 -0.07 -0.55 8.60 9.01 2d9kA15 GLU 36 HA 0.08 -0.15 0.36 -0.75 4.29 3.82 2d9kA15 GLU 36 HB2 0.10 0.33 0.10 -0.04 2.09 2.59 2d9kA15 GLU 36 HB3 0.08 -0.01 -0.03 -0.04 1.99 1.99 2d9kA15 GLU 36 HG2 0.19 -0.09 0.04 -0.04 2.34 2.44 2d9kA15 GLU 36 HG3 0.26 -0.08 0.02 -0.04 2.34 2.49 2d9kA15 ASP 37 H 0.03 0.43 -0.24 -0.55 8.40 8.08 2d9kA15 ASP 37 HA -0.02 -0.05 0.39 -0.75 4.63 4.20 2d9kA15 ASP 37 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 2d9kA15 ASP 37 HB3 0.03 0.25 0.21 -0.04 2.70 3.15 2d9kA15 TYR 38 H 0.04 0.52 -0.07 -0.55 8.29 8.23 2d9kA15 TYR 38 HA -0.09 0.04 0.45 -0.75 4.56 4.21 2d9kA15 TYR 38 HB2 -0.08 -0.01 0.10 -0.04 3.06 3.03 2d9kA15 TYR 38 HB3 -0.20 -0.02 0.13 -0.04 2.98 2.86 2d9kA15 TYR 38 HD2 -0.07 -0.01 -0.08 -0.04 7.15 6.95 2d9kA15 TYR 38 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2d9kA15 CYS 39 H -0.26 0.56 -0.00 -0.55 8.50 8.24 2d9kA15 CYS 39 HA -0.18 0.02 0.34 -0.75 4.58 4.00 2d9kA15 CYS 39 HB2 -0.56 -0.00 0.02 -0.04 2.97 2.39 2d9kA15 CYS 39 HB3 -0.18 0.02 0.11 -0.04 2.97 2.88 2d9kA15 GLY 40 H -0.23 0.69 -0.09 -0.55 8.43 8.25 2d9kA15 GLY 40 HA2 -0.34 -0.09 0.51 -0.51 4.01 3.58 2d9kA15 GLY 40 HA3 -0.25 0.05 0.32 -0.51 4.01 3.63 2d9kA15 ALA 41 H -0.18 0.44 -0.17 -0.55 8.40 7.93 2d9kA15 ALA 41 HA -0.13 -0.00 0.57 -0.75 4.34 4.02 2d9kA15 ALA 41 HB3 -0.12 0.02 0.20 -0.04 1.41 1.48 2d9kA15 ARG 42 H -0.27 0.18 -0.78 -0.55 8.46 7.04 2d9kA15 ARG 42 HA -0.35 0.06 0.80 -0.75 4.34 4.09 2d9kA15 ARG 42 HB2 -0.63 -0.08 0.00 -0.04 1.90 1.16 2d9kA15 ARG 42 HB3 -0.30 0.17 0.18 -0.04 1.80 1.82 2d9kA15 ARG 42 HG2 -0.12 -0.07 -0.17 -0.04 1.67 1.27 2d9kA15 ARG 42 HG3 -0.14 0.15 -0.10 -0.04 1.67 1.54 2d9kA15 ARG 42 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 2d9kA15 ARG 42 HD3 -0.09 -0.04 -0.02 -0.04 3.22 3.03 2d9kA15 THR 43 H -0.15 0.14 0.15 -0.55 8.28 7.87 2d9kA15 THR 43 HA -0.10 0.22 0.67 -0.75 4.39 4.42 2d9kA15 THR 43 HB -0.08 -0.13 -0.28 -0.04 4.32 3.79 2d9kA15 THR 43 HG23 -0.09 -0.01 -0.31 -0.04 1.22 0.77 2d9kA15 GLU 44 H -0.07 0.30 0.22 -0.55 8.60 8.50 2d9kA15 GLU 44 HA -0.03 0.15 0.79 -0.75 4.29 4.44 2d9kA15 GLU 44 HB2 -0.03 0.02 -0.00 -0.04 2.09 2.04 2d9kA15 GLU 44 HB3 -0.01 0.05 -0.10 -0.04 1.99 1.90 2d9kA15 GLU 44 HG2 -0.03 0.11 -0.36 -0.04 2.34 2.02 2d9kA15 GLU 44 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.20 2d9kA15 LEU 45 H -0.01 0.16 0.08 -0.55 8.37 8.06 2d9kA15 LEU 45 HA -0.02 0.21 0.45 -0.75 4.35 4.24 2d9kA15 LEU 45 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 2d9kA15 LEU 45 HB3 0.00 0.01 0.09 -0.04 1.64 1.71 2d9kA15 LEU 45 HG -0.01 -0.05 -0.22 -0.04 1.64 1.33 2d9kA15 LEU 45 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 2d9kA15 LEU 45 HD23 0.01 -0.03 -0.32 -0.04 0.89 0.51 2d9kA15 CYS 46 H 0.00 0.70 0.41 -0.55 8.50 9.07 2d9kA15 CYS 46 HA 0.05 0.10 0.43 -0.75 4.58 4.41 2d9kA15 CYS 46 HB2 0.13 0.15 0.17 -0.04 2.97 3.38 2d9kA15 CYS 46 HB3 0.12 -0.33 0.19 -0.04 2.97 2.90 2d9kA15 GLY 47 H 0.04 0.10 0.19 -0.55 8.43 8.22 2d9kA15 GLY 47 HA2 0.02 0.24 0.66 -0.51 4.01 4.41 2d9kA15 GLY 47 HA3 0.02 0.05 0.30 -0.51 4.01 3.86 2d9kA15 ASN 48 H 0.03 -0.09 0.02 -0.55 8.53 7.95 2d9kA15 ASN 48 HA 0.01 0.17 0.48 -0.75 4.76 4.66 2d9kA15 ASN 48 HB2 -0.01 0.02 0.08 -0.04 2.88 2.92 2d9kA15 ASN 48 HB3 -0.01 -0.17 0.12 -0.04 2.79 2.69 2d9kA15 ASN 48 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.90 2d9kA15 ASN 48 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.74 2d9kA15 CYS 49 H 0.05 -0.10 -0.07 -0.55 8.50 7.84 2d9kA15 CYS 49 HA 0.02 0.25 0.56 -0.75 4.58 4.67 2d9kA15 CYS 49 HB2 0.05 0.06 -0.08 -0.04 2.97 2.97 2d9kA15 CYS 49 HB3 0.05 0.06 -0.03 -0.04 2.97 3.01 2d9kA15 GLY 50 H 0.06 -0.19 -0.13 -0.55 8.43 7.62 2d9kA15 GLY 50 HA2 0.02 0.37 0.22 -0.51 4.01 4.11 2d9kA15 GLY 50 HA3 0.02 0.23 0.75 -0.51 4.01 4.49 2d9kA15 ARG 51 H 0.03 -0.09 0.16 -0.55 8.46 8.01 2d9kA15 ARG 51 HA -0.01 0.27 0.88 -0.75 4.34 4.73 2d9kA15 ARG 51 HB2 -0.00 -0.08 -0.04 -0.04 1.90 1.74 2d9kA15 ARG 51 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 2d9kA15 ARG 51 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.62 2d9kA15 ARG 51 HG3 0.01 0.06 -0.52 -0.04 1.67 1.18 2d9kA15 ARG 51 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.05 2d9kA15 ARG 51 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2d9kA15 ASN 52 H -0.04 0.19 0.11 -0.55 8.53 8.25 2d9kA15 ASN 52 HA -0.06 0.36 0.69 -0.75 4.76 4.99 2d9kA15 ASN 52 HB2 -0.05 0.01 0.08 -0.04 2.88 2.88 2d9kA15 ASN 52 HB3 -0.05 -0.03 -0.14 -0.04 2.79 2.53 2d9kA15 ASN 52 HD21 -0.03 -0.01 -0.20 -0.04 7.03 6.75 2d9kA15 ASN 52 HD22 -0.02 0.05 -0.11 -0.04 7.74 7.62 2d9kA15 VAL 53 H -0.12 0.53 0.32 -0.55 8.24 8.42 2d9kA15 VAL 53 HA -0.14 0.18 0.96 -0.75 4.13 4.38 2d9kA15 VAL 53 HB -0.37 0.01 0.05 -0.04 2.12 1.78 2d9kA15 VAL 53 HG13 -0.19 -0.00 -0.09 -0.04 0.97 0.65 2d9kA15 VAL 53 HG23 -0.55 -0.01 -0.26 -0.04 0.95 0.09 2d9kA15 LEU 54 H -0.10 0.15 0.13 -0.55 8.37 8.00 2d9kA15 LEU 54 HA -0.10 0.27 0.36 -0.75 4.35 4.12 2d9kA15 LEU 54 HB2 -0.07 -0.15 0.14 -0.04 1.64 1.53 2d9kA15 LEU 54 HB3 -0.09 0.25 0.12 -0.04 1.64 1.88 2d9kA15 LEU 54 HG -0.08 -0.07 0.07 -0.04 1.64 1.52 2d9kA15 LEU 54 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.87 2d9kA15 LEU 54 HD23 -0.10 0.04 -0.08 -0.04 0.89 0.71 2d9kA15 VAL 55 H -0.11 0.95 0.46 -0.55 8.24 8.99 2d9kA15 VAL 55 HA -0.03 0.02 0.41 -0.75 4.13 3.78 2d9kA15 VAL 55 HB -0.15 0.06 0.22 -0.04 2.12 2.21 2d9kA15 VAL 55 HG13 0.02 -0.04 -0.12 -0.04 0.97 0.79 2d9kA15 VAL 55 HG23 -0.07 0.05 0.04 -0.04 0.95 0.93 2d9kA15 LYS 56 H -0.12 0.33 -0.04 -0.55 8.42 8.03 2d9kA15 LYS 56 HA 0.02 0.02 0.35 -0.75 4.32 3.96 2d9kA15 LYS 56 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 2d9kA15 LYS 56 HB3 -0.11 -0.00 0.15 -0.04 1.79 1.78 2d9kA15 LYS 56 HG2 -0.08 0.07 0.02 -0.04 1.46 1.44 2d9kA15 LYS 56 HG3 -0.03 0.02 -0.18 -0.04 1.46 1.23 2d9kA15 LYS 56 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 2d9kA15 LYS 56 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2d9kA15 LYS 56 HE2 -0.09 0.24 -0.08 -0.04 2.99 3.02 2d9kA15 LYS 56 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2d9kA15 ASP 57 H -0.03 0.32 -0.50 -0.55 8.40 7.64 2d9kA15 ASP 57 HA 0.02 0.10 0.65 -0.75 4.63 4.64 2d9kA15 ASP 57 HB2 -0.04 0.10 0.10 -0.04 2.71 2.83 2d9kA15 ASP 57 HB3 -0.00 -0.04 -0.06 -0.04 2.70 2.56 2d9kA15 LEU 58 H -0.01 0.61 0.03 -0.55 8.37 8.45 2d9kA15 LEU 58 HA 0.11 -0.08 0.30 -0.75 4.35 3.92 2d9kA15 LEU 58 HB2 0.02 0.23 0.19 -0.04 1.64 2.04 2d9kA15 LEU 58 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 2d9kA15 LEU 58 HG -0.06 0.11 -0.24 -0.04 1.64 1.41 2d9kA15 LEU 58 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2d9kA15 LEU 58 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 2d9kA15 LYS 59 H 0.05 0.20 -1.03 -0.55 8.42 7.08 2d9kA15 LYS 59 HA 0.04 0.04 0.40 -0.75 4.32 4.05 2d9kA15 LYS 59 HB2 0.05 0.12 0.11 -0.04 1.87 2.10 2d9kA15 LYS 59 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.74 2d9kA15 LYS 59 HG2 0.05 -0.02 0.03 -0.04 1.46 1.47 2d9kA15 LYS 59 HG3 0.08 0.05 -0.02 -0.04 1.46 1.53 2d9kA15 LYS 59 HD2 0.10 0.08 0.07 -0.04 1.69 1.90 2d9kA15 LYS 59 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 2d9kA15 LYS 59 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 2d9kA15 LYS 59 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2d9kA15 THR 60 H 0.05 0.47 0.04 -0.55 8.28 8.30 2d9kA15 THR 60 HA 0.02 0.18 0.89 -0.75 4.39 4.73 2d9kA15 THR 60 HB 0.02 -0.06 0.19 -0.04 4.32 4.43 2d9kA15 THR 60 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 2d9kA15 HIS 61 H 0.12 0.31 -0.40 -0.55 8.41 7.90 2d9kA15 HIS 61 HA -0.00 0.01 0.32 -0.75 4.63 4.21 2d9kA15 HIS 61 HB2 -0.00 -0.06 -0.23 -0.04 3.26 2.92 2d9kA15 HIS 61 HB3 -0.00 0.17 0.07 -0.04 3.20 3.40 2d9kA15 HIS 61 HD2 -0.00 0.04 -0.04 -0.04 6.97 6.92 2d9kA15 HIS 61 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 2d9kA15 PRO 62 HA -0.28 0.01 0.32 -0.51 4.44 3.97 2d9kA15 PRO 62 HB2 -0.05 0.04 -0.05 -0.04 2.28 2.19 2d9kA15 PRO 62 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 2d9kA15 PRO 62 HG2 -0.01 0.15 0.05 -0.04 2.03 2.18 2d9kA15 PRO 62 HG3 -0.02 -0.02 0.07 -0.04 2.03 2.02 2d9kA15 PRO 62 HD2 0.02 0.04 -0.33 -0.04 3.68 3.37 2d9kA15 PRO 62 HD3 0.07 0.21 0.09 -0.04 3.65 3.98 2d9kA15 GLU 63 H -0.05 0.18 -0.58 -0.55 8.60 7.61 2d9kA15 GLU 63 HA -0.04 0.06 0.38 -0.75 4.29 3.93 2d9kA15 GLU 63 HB2 -0.01 0.23 0.15 -0.04 2.09 2.42 2d9kA15 GLU 63 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2d9kA15 GLU 63 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2d9kA15 GLU 63 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 2d9kA15 VAL 64 H -0.02 0.26 -0.08 -0.55 8.24 7.85 2d9kA15 VAL 64 HA -0.01 0.15 0.65 -0.75 4.13 4.16 2d9kA15 VAL 64 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 2d9kA15 VAL 64 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 2d9kA15 VAL 64 HG23 0.08 0.02 -0.00 -0.04 0.95 1.00 2d9kA15 CYS 65 H -0.15 0.26 -0.86 -0.55 8.50 7.20 2d9kA15 CYS 65 HA -0.12 -0.10 0.45 -0.75 4.58 4.06 2d9kA15 CYS 65 HB2 -0.93 -0.06 -0.22 -0.04 2.97 1.72 2d9kA15 CYS 65 HB3 -0.25 0.29 0.17 -0.04 2.97 3.14 2d9kA15 GLY 66 H 0.04 0.10 0.23 -0.55 8.43 8.25 2d9kA15 GLY 66 HA2 0.02 0.04 0.31 -0.51 4.01 3.86 2d9kA15 GLY 66 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2d9kA15 ARG 67 H 0.00 0.13 -0.30 -0.55 8.46 7.73 2d9kA15 ARG 67 HA -0.01 0.19 0.54 -0.75 4.34 4.31 2d9kA15 ARG 67 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2d9kA15 ARG 67 HB3 -0.01 0.10 -0.08 -0.04 1.80 1.77 2d9kA15 ARG 67 HG2 0.00 -0.04 0.05 -0.04 1.67 1.65 2d9kA15 ARG 67 HG3 0.01 -0.14 0.12 -0.04 1.67 1.62 2d9kA15 ARG 67 HD2 0.00 -0.07 -0.07 -0.04 3.22 3.04 2d9kA15 ARG 67 HD3 0.00 0.06 -0.60 -0.04 3.22 2.64 2d9kA15 GLU 68 H 0.01 -0.00 0.02 -0.55 8.60 8.08 2d9kA15 GLU 68 HA 0.00 0.14 0.78 -0.75 4.29 4.46 2d9kA15 GLU 68 HB2 0.00 0.00 0.02 -0.04 2.09 2.07 2d9kA15 GLU 68 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 2d9kA15 GLU 68 HG2 0.00 0.04 -0.30 -0.04 2.34 2.05 2d9kA15 GLU 68 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 2d9kA15 GLY 69 H 0.00 0.06 0.04 -0.55 8.43 7.99 2d9kA15 GLY 69 HA2 0.00 -0.09 0.37 -0.51 4.01 3.78 2d9kA15 GLY 69 HA3 0.00 0.11 0.44 -0.51 4.01 4.05 2d9kA15 SER 70 H 0.00 0.04 0.07 -0.55 8.46 8.02 2d9kA15 SER 70 HA 0.00 0.04 0.30 -0.75 4.49 4.08 2d9kA15 SER 70 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2d9kA15 SER 70 HB3 0.00 -0.10 0.09 -0.04 3.93 3.88 2d9kA15 GLY 71 H 0.00 -0.03 -0.19 -0.55 8.43 7.67 2d9kA15 GLY 71 HA2 0.01 -0.06 0.23 -0.51 4.01 3.68 2d9kA15 GLY 71 HA3 0.00 0.31 0.92 -0.51 4.01 4.74 2d9kA15 PRO 72 HA 0.00 0.00 0.48 -0.51 4.44 4.41 2d9kA15 PRO 72 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 2d9kA15 PRO 72 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2d9kA15 PRO 72 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2d9kA15 PRO 72 HG3 0.00 0.04 0.08 -0.04 2.03 2.10 2d9kA15 PRO 72 HD2 0.00 0.39 0.10 -0.04 3.68 4.13 2d9kA15 PRO 72 HD3 0.00 0.13 0.22 -0.04 3.65 3.96 2d9kA15 SER 73 H 0.00 0.07 0.18 -0.55 8.46 8.17 2d9kA15 SER 73 HA 0.00 0.11 0.50 -0.75 4.49 4.35 2d9kA15 SER 73 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2d9kA15 SER 73 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2d9kA15 SER 74 H 0.00 0.20 0.09 -0.55 8.46 8.21 2d9kA15 SER 74 HA 0.00 0.06 0.62 -0.75 4.49 4.42 2d9kA15 SER 74 HB2 0.00 0.14 -0.35 -0.04 3.95 3.71 2d9kA15 SER 74 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2d9kA15 GLY 75 H 0.00 0.17 0.01 -0.55 8.43 8.07 2d9kA15 GLY 75 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 2d9kA15 GLY 75 HA3 0.00 0.05 0.20 -0.51 4.01 3.75