============================================================================= 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 -38.989 -8.061 17.975 -99.200 -91.000 HIS 22 0.900 -2.361 -2.668 0.026 -99.200 -91.000 HIS 35 0.900 -9.893 0.449 3.277 -99.200 -91.000 TYR 38 0.840 -6.761 7.662 2.435 -99.200 -91.000 HIS 61 0.900 9.615 4.193 3.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9kA20 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2d9kA20 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2d9kA20 SER 2 H -0.00 0.21 0.05 -0.55 8.46 8.17 2d9kA20 SER 2 HA -0.00 0.08 0.69 -0.75 4.49 4.50 2d9kA20 SER 2 HB2 -0.00 0.06 -0.27 -0.04 3.95 3.70 2d9kA20 SER 2 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2d9kA20 SER 3 H -0.01 0.24 0.11 -0.55 8.46 8.25 2d9kA20 SER 3 HA -0.01 0.13 0.91 -0.75 4.49 4.77 2d9kA20 SER 3 HB2 -0.01 -0.03 -0.15 -0.04 3.95 3.73 2d9kA20 SER 3 HB3 -0.01 0.00 0.04 -0.04 3.93 3.93 2d9kA20 GLY 4 H -0.01 0.11 0.11 -0.55 8.43 8.10 2d9kA20 GLY 4 HA2 -0.02 0.15 0.67 -0.51 4.01 4.30 2d9kA20 GLY 4 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 2d9kA20 SER 5 H -0.03 0.18 0.16 -0.55 8.46 8.23 2d9kA20 SER 5 HA -0.04 0.19 0.93 -0.75 4.49 4.82 2d9kA20 SER 5 HB2 -0.04 -0.09 0.06 -0.04 3.95 3.84 2d9kA20 SER 5 HB3 -0.03 0.07 -0.05 -0.04 3.93 3.88 2d9kA20 SER 6 H -0.07 0.11 0.13 -0.55 8.46 8.08 2d9kA20 SER 6 HA -0.18 0.13 0.46 -0.75 4.49 4.14 2d9kA20 SER 6 HB2 -0.31 0.04 -0.06 -0.04 3.95 3.58 2d9kA20 SER 6 HB3 -0.09 0.03 0.08 -0.04 3.93 3.91 2d9kA20 GLY 7 H -0.13 -0.02 -0.01 -0.55 8.43 7.73 2d9kA20 GLY 7 HA2 -0.07 -0.04 0.36 -0.51 4.01 3.75 2d9kA20 GLY 7 HA3 -0.10 0.09 0.26 -0.51 4.01 3.75 2d9kA20 HIS 8 H 0.01 0.14 0.10 -0.55 8.41 8.12 2d9kA20 HIS 8 HA -0.00 0.22 0.83 -0.75 4.63 4.93 2d9kA20 HIS 8 HB2 -0.00 -0.07 -0.05 -0.04 3.26 3.10 2d9kA20 HIS 8 HB3 -0.00 -0.01 -0.10 -0.04 3.20 3.05 2d9kA20 HIS 8 HD2 -0.00 0.04 0.14 -0.04 6.97 7.10 2d9kA20 HIS 8 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 2d9kA20 GLU 9 H 0.10 0.25 0.08 -0.55 8.60 8.48 2d9kA20 GLU 9 HA 0.04 0.15 0.91 -0.75 4.29 4.64 2d9kA20 GLU 9 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2d9kA20 GLU 9 HB3 0.02 0.03 -0.08 -0.04 1.99 1.92 2d9kA20 GLU 9 HG2 0.02 0.03 -0.04 -0.04 2.34 2.30 2d9kA20 GLU 9 HG3 0.03 -0.03 -0.49 -0.04 2.34 1.81 2d9kA20 GLU 10 H 0.02 0.18 0.05 -0.55 8.60 8.29 2d9kA20 GLU 10 HA -0.01 0.08 0.51 -0.75 4.29 4.11 2d9kA20 GLU 10 HB2 0.00 -0.01 0.18 -0.04 2.09 2.22 2d9kA20 GLU 10 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.96 2d9kA20 GLU 10 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.19 2d9kA20 GLU 10 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 2d9kA20 THR 11 H -0.01 0.25 0.25 -0.55 8.28 8.22 2d9kA20 THR 11 HA -0.00 0.11 0.82 -0.75 4.39 4.56 2d9kA20 THR 11 HB -0.00 0.02 -0.01 -0.04 4.32 4.28 2d9kA20 THR 11 HG23 0.00 0.03 -0.10 -0.04 1.22 1.12 2d9kA20 GLU 12 H -0.00 0.18 0.15 -0.55 8.60 8.39 2d9kA20 GLU 12 HA -0.01 0.16 0.86 -0.75 4.29 4.55 2d9kA20 GLU 12 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 2d9kA20 GLU 12 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2d9kA20 GLU 12 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 2d9kA20 GLU 12 HG3 -0.00 -0.02 0.12 -0.04 2.34 2.40 2d9kA20 CYS 13 H -0.01 0.11 0.14 -0.55 8.50 8.19 2d9kA20 CYS 13 HA -0.01 0.14 0.46 -0.75 4.58 4.42 2d9kA20 CYS 13 HB2 -0.01 -0.03 0.08 -0.04 2.97 2.97 2d9kA20 CYS 13 HB3 -0.01 0.06 -0.05 -0.04 2.97 2.93 2d9kA20 PRO 14 HA -0.01 0.02 0.44 -0.51 4.44 4.38 2d9kA20 PRO 14 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.24 2d9kA20 PRO 14 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2d9kA20 PRO 14 HG2 -0.01 0.06 0.11 -0.04 2.03 2.14 2d9kA20 PRO 14 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2d9kA20 PRO 14 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2d9kA20 PRO 14 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2d9kA20 LEU 15 H -0.00 0.26 0.32 -0.55 8.37 8.39 2d9kA20 LEU 15 HA -0.00 0.22 0.75 -0.75 4.35 4.56 2d9kA20 LEU 15 HB2 -0.00 0.01 0.16 -0.04 1.64 1.76 2d9kA20 LEU 15 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.62 2d9kA20 LEU 15 HG -0.00 0.01 -0.00 -0.04 1.64 1.60 2d9kA20 LEU 15 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2d9kA20 LEU 15 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.61 2d9kA20 ARG 16 H -0.00 0.04 0.12 -0.55 8.46 8.07 2d9kA20 ARG 16 HA -0.00 0.20 0.49 -0.75 4.34 4.28 2d9kA20 ARG 16 HB2 -0.00 0.02 0.13 -0.04 1.90 2.01 2d9kA20 ARG 16 HB3 -0.00 -0.07 0.06 -0.04 1.80 1.75 2d9kA20 ARG 16 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 2d9kA20 ARG 16 HG3 0.00 -0.06 0.16 -0.04 1.67 1.73 2d9kA20 ARG 16 HD2 0.00 0.06 0.10 -0.04 3.22 3.34 2d9kA20 ARG 16 HD3 -0.00 0.01 0.05 -0.04 3.22 3.24 2d9kA20 LEU 17 H -0.00 0.00 -1.10 -0.55 8.37 6.72 2d9kA20 LEU 17 HA -0.00 -0.32 0.49 -0.75 4.35 3.76 2d9kA20 LEU 17 HB2 -0.01 -0.13 -0.53 -0.04 1.64 0.92 2d9kA20 LEU 17 HB3 -0.01 -0.04 -0.19 -0.04 1.64 1.35 2d9kA20 LEU 17 HG -0.01 0.02 -0.17 -0.04 1.64 1.44 2d9kA20 LEU 17 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.70 2d9kA20 LEU 17 HD23 -0.01 0.04 -0.49 -0.04 0.89 0.38 2d9kA20 ALA 18 H -0.00 0.38 0.31 -0.55 8.40 8.54 2d9kA20 ALA 18 HA 0.00 0.22 0.95 -0.75 4.34 4.76 2d9kA20 ALA 18 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2d9kA20 VAL 19 H 0.00 0.19 0.11 -0.55 8.24 7.99 2d9kA20 VAL 19 HA -0.01 0.22 0.70 -0.75 4.13 4.28 2d9kA20 VAL 19 HB -0.00 0.01 0.08 -0.04 2.12 2.16 2d9kA20 VAL 19 HG13 0.00 0.02 -0.24 -0.04 0.97 0.71 2d9kA20 VAL 19 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.79 2d9kA20 CYS 20 H 0.03 0.35 0.23 -0.55 8.50 8.56 2d9kA20 CYS 20 HA 0.07 0.10 0.38 -0.75 4.58 4.37 2d9kA20 CYS 20 HB2 0.26 0.17 0.17 -0.04 2.97 3.53 2d9kA20 CYS 20 HB3 0.14 -0.32 0.15 -0.04 2.97 2.90 2d9kA20 GLN 21 H -0.10 0.07 0.19 -0.55 8.47 8.09 2d9kA20 GLN 21 HA -0.08 0.29 0.78 -0.75 4.36 4.60 2d9kA20 GLN 21 HB2 -0.19 0.07 0.07 -0.04 2.15 2.06 2d9kA20 GLN 21 HB3 -0.13 0.06 0.04 -0.04 2.02 1.95 2d9kA20 GLN 21 HG2 -1.04 -0.06 -0.04 -0.04 2.40 1.23 2d9kA20 GLN 21 HG3 -0.41 0.06 -0.03 -0.04 2.39 1.97 2d9kA20 GLN 21 HE21 -0.13 0.03 0.00 -0.04 6.97 6.83 2d9kA20 GLN 21 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2d9kA20 HIS 22 H -0.09 -0.17 0.05 -0.55 8.41 7.65 2d9kA20 HIS 22 HA 0.01 0.28 0.70 -0.75 4.63 4.88 2d9kA20 HIS 22 HB2 0.01 -0.14 0.06 -0.04 3.26 3.16 2d9kA20 HIS 22 HB3 -0.00 0.12 -0.06 -0.04 3.20 3.22 2d9kA20 HIS 22 HD2 -0.03 -0.07 -0.02 -0.04 6.97 6.81 2d9kA20 HIS 22 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.72 2d9kA20 CYS 23 H 0.18 -0.11 0.03 -0.55 8.50 8.05 2d9kA20 CYS 23 HA 0.09 0.26 0.61 -0.75 4.58 4.78 2d9kA20 CYS 23 HB2 0.11 0.09 0.01 -0.04 2.97 3.14 2d9kA20 CYS 23 HB3 0.16 0.02 0.04 -0.04 2.97 3.15 2d9kA20 ASP 24 H 0.08 -0.22 -0.33 -0.55 8.40 7.38 2d9kA20 ASP 24 HA 0.02 0.34 0.16 -0.75 4.63 4.40 2d9kA20 ASP 24 HB2 0.02 0.02 -0.47 -0.04 2.71 2.24 2d9kA20 ASP 24 HB3 0.02 0.16 0.16 -0.04 2.70 3.00 2d9kA20 LEU 25 H 0.04 -0.12 -0.06 -0.55 8.37 7.68 2d9kA20 LEU 25 HA -0.01 0.27 0.84 -0.75 4.35 4.70 2d9kA20 LEU 25 HB2 0.01 0.04 -0.15 -0.04 1.64 1.50 2d9kA20 LEU 25 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.36 2d9kA20 LEU 25 HG -0.04 -0.03 0.07 -0.04 1.64 1.60 2d9kA20 LEU 25 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 2d9kA20 LEU 25 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 2d9kA20 GLU 26 H -0.03 0.17 0.12 -0.55 8.60 8.31 2d9kA20 GLU 26 HA -0.03 0.08 0.46 -0.75 4.29 4.05 2d9kA20 GLU 26 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 2d9kA20 GLU 26 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 2d9kA20 GLU 26 HG2 -0.02 -0.09 -0.17 -0.04 2.34 2.02 2d9kA20 GLU 26 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.25 2d9kA20 LEU 27 H -0.04 0.32 0.08 -0.55 8.37 8.18 2d9kA20 LEU 27 HA -0.06 0.07 0.63 -0.75 4.35 4.24 2d9kA20 LEU 27 HB2 -0.14 0.08 -0.00 -0.04 1.64 1.54 2d9kA20 LEU 27 HB3 -0.10 -0.09 -0.06 -0.04 1.64 1.36 2d9kA20 LEU 27 HG -0.16 0.21 0.07 -0.04 1.64 1.72 2d9kA20 LEU 27 HD13 -0.34 -0.00 -0.50 -0.04 0.93 0.05 2d9kA20 LEU 27 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.27 2d9kA20 SER 28 H -0.03 0.21 0.13 -0.55 8.46 8.23 2d9kA20 SER 28 HA -0.01 0.02 0.49 -0.75 4.49 4.24 2d9kA20 SER 28 HB2 -0.01 0.12 0.14 -0.04 3.95 4.15 2d9kA20 SER 28 HB3 -0.01 -0.04 0.15 -0.04 3.93 4.00 2d9kA20 ILE 29 H 0.00 0.26 0.27 -0.55 8.25 8.23 2d9kA20 ILE 29 HA 0.02 0.07 0.40 -0.75 4.18 3.91 2d9kA20 ILE 29 HB 0.01 0.16 0.18 -0.04 1.89 2.20 2d9kA20 ILE 29 HG12 0.01 0.01 -0.17 -0.04 1.49 1.30 2d9kA20 ILE 29 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 2d9kA20 ILE 29 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2d9kA20 ILE 29 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 2d9kA20 LEU 30 H 0.01 0.02 -0.44 -0.55 8.37 7.41 2d9kA20 LEU 30 HA 0.01 0.09 0.34 -0.75 4.35 4.04 2d9kA20 LEU 30 HB2 0.00 -0.07 0.02 -0.04 1.64 1.56 2d9kA20 LEU 30 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 2d9kA20 LEU 30 HG 0.00 -0.09 0.02 -0.04 1.64 1.53 2d9kA20 LEU 30 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2d9kA20 LEU 30 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2d9kA20 LYS 31 H 0.01 0.33 -0.14 -0.55 8.42 8.06 2d9kA20 LYS 31 HA 0.03 0.13 0.64 -0.75 4.32 4.37 2d9kA20 LYS 31 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 2d9kA20 LYS 31 HB3 0.02 0.01 0.02 -0.04 1.79 1.79 2d9kA20 LYS 31 HG2 0.00 0.06 -0.02 -0.04 1.46 1.46 2d9kA20 LYS 31 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 2d9kA20 LYS 31 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 2d9kA20 LYS 31 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2d9kA20 LYS 31 HE2 -0.02 0.08 0.05 -0.04 2.99 3.06 2d9kA20 LYS 31 HE3 -0.01 -0.07 0.10 -0.04 2.99 2.96 2d9kA20 LEU 32 H 0.03 0.62 -0.15 -0.55 8.37 8.33 2d9kA20 LEU 32 HA 0.15 -0.05 0.27 -0.75 4.35 3.97 2d9kA20 LEU 32 HB2 0.04 0.13 -0.08 -0.04 1.64 1.69 2d9kA20 LEU 32 HB3 0.05 0.09 0.13 -0.04 1.64 1.86 2d9kA20 LEU 32 HG 0.10 -0.05 -0.30 -0.04 1.64 1.35 2d9kA20 LEU 32 HD13 0.11 0.00 -0.14 -0.04 0.93 0.86 2d9kA20 LEU 32 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 2d9kA20 LYS 33 H 0.05 0.43 -0.23 -0.55 8.42 8.12 2d9kA20 LYS 33 HA 0.04 -0.02 0.32 -0.75 4.32 3.91 2d9kA20 LYS 33 HB2 0.03 0.09 0.07 -0.04 1.87 2.03 2d9kA20 LYS 33 HB3 0.03 0.01 -0.01 -0.04 1.79 1.78 2d9kA20 LYS 33 HG2 0.02 -0.03 0.04 -0.04 1.46 1.46 2d9kA20 LYS 33 HG3 0.03 0.04 0.07 -0.04 1.46 1.56 2d9kA20 LYS 33 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2d9kA20 LYS 33 HD3 0.02 0.07 0.03 -0.04 1.68 1.77 2d9kA20 LYS 33 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2d9kA20 LYS 33 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2d9kA20 GLU 34 H 0.05 0.23 -0.12 -0.55 8.60 8.21 2d9kA20 GLU 34 HA 0.04 0.02 0.42 -0.75 4.29 4.01 2d9kA20 GLU 34 HB2 0.04 0.09 0.19 -0.04 2.09 2.37 2d9kA20 GLU 34 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.96 2d9kA20 GLU 34 HG2 0.02 -0.01 0.07 -0.04 2.34 2.39 2d9kA20 GLU 34 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2d9kA20 HIS 35 H 0.15 0.68 -0.14 -0.55 8.41 8.56 2d9kA20 HIS 35 HA 0.05 -0.00 0.37 -0.75 4.63 4.29 2d9kA20 HIS 35 HB2 0.03 -0.03 -0.03 -0.04 3.26 3.19 2d9kA20 HIS 35 HB3 0.03 0.06 0.10 -0.04 3.20 3.35 2d9kA20 HIS 35 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 2d9kA20 HIS 35 HE1 0.08 0.03 -0.04 -0.04 7.75 7.78 2d9kA20 GLU 36 H 0.09 0.66 0.08 -0.55 8.60 8.89 2d9kA20 GLU 36 HA -0.27 -0.12 0.35 -0.75 4.29 3.49 2d9kA20 GLU 36 HB2 0.04 0.20 0.06 -0.04 2.09 2.35 2d9kA20 GLU 36 HB3 0.03 0.02 -0.06 -0.04 1.99 1.93 2d9kA20 GLU 36 HG2 0.09 -0.14 0.06 -0.04 2.34 2.31 2d9kA20 GLU 36 HG3 0.17 -0.00 0.02 -0.04 2.34 2.48 2d9kA20 ASP 37 H 0.01 0.51 -0.26 -0.55 8.40 8.12 2d9kA20 ASP 37 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 2d9kA20 ASP 37 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 2d9kA20 ASP 37 HB3 0.04 0.32 0.18 -0.04 2.70 3.20 2d9kA20 TYR 38 H 0.06 0.58 -0.29 -0.55 8.29 8.09 2d9kA20 TYR 38 HA -0.06 0.08 0.69 -0.75 4.56 4.51 2d9kA20 TYR 38 HB2 -0.03 0.01 0.07 -0.04 3.06 3.07 2d9kA20 TYR 38 HB3 -0.06 0.09 0.21 -0.04 2.98 3.19 2d9kA20 TYR 38 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 2d9kA20 TYR 38 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2d9kA20 CYS 39 H -0.06 0.66 0.16 -0.55 8.50 8.71 2d9kA20 CYS 39 HA -0.02 -0.00 0.32 -0.75 4.58 4.13 2d9kA20 CYS 39 HB2 -0.78 0.01 -0.03 -0.04 2.97 2.13 2d9kA20 CYS 39 HB3 -0.21 0.02 0.05 -0.04 2.97 2.79 2d9kA20 GLY 40 H -0.18 0.54 -0.66 -0.55 8.43 7.58 2d9kA20 GLY 40 HA2 -0.37 -0.02 0.73 -0.51 4.01 3.83 2d9kA20 GLY 40 HA3 -0.26 0.04 0.27 -0.51 4.01 3.56 2d9kA20 ALA 41 H -0.19 0.31 0.09 -0.55 8.40 8.05 2d9kA20 ALA 41 HA -0.16 0.01 0.60 -0.75 4.34 4.04 2d9kA20 ALA 41 HB3 -0.11 0.07 0.25 -0.04 1.41 1.58 2d9kA20 ARG 42 H -0.42 0.21 -0.71 -0.55 8.46 7.00 2d9kA20 ARG 42 HA -0.67 0.06 0.51 -0.75 4.34 3.49 2d9kA20 ARG 42 HB2 -0.77 -0.06 0.01 -0.04 1.90 1.04 2d9kA20 ARG 42 HB3 -1.05 0.11 -0.24 -0.04 1.80 0.58 2d9kA20 ARG 42 HG2 -0.23 0.13 -0.07 -0.04 1.67 1.46 2d9kA20 ARG 42 HG3 -0.17 -0.03 -0.48 -0.04 1.67 0.95 2d9kA20 ARG 42 HD2 0.02 -0.09 -0.04 -0.04 3.22 3.07 2d9kA20 ARG 42 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2d9kA20 THR 43 H -0.16 0.17 0.13 -0.55 8.28 7.88 2d9kA20 THR 43 HA -0.12 0.28 0.85 -0.75 4.39 4.66 2d9kA20 THR 43 HB -0.06 -0.07 -0.17 -0.04 4.32 3.97 2d9kA20 THR 43 HG23 -0.09 0.02 -0.37 -0.04 1.22 0.74 2d9kA20 GLU 44 H -0.08 0.78 0.29 -0.55 8.60 9.04 2d9kA20 GLU 44 HA -0.01 0.14 0.96 -0.75 4.29 4.62 2d9kA20 GLU 44 HB2 -0.00 0.04 0.04 -0.04 2.09 2.12 2d9kA20 GLU 44 HB3 -0.02 -0.02 -0.11 -0.04 1.99 1.79 2d9kA20 GLU 44 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.11 2d9kA20 GLU 44 HG3 -0.01 0.00 -0.07 -0.04 2.34 2.22 2d9kA20 LEU 45 H -0.00 0.13 0.11 -0.55 8.37 8.06 2d9kA20 LEU 45 HA -0.01 0.05 0.30 -0.75 4.35 3.94 2d9kA20 LEU 45 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2d9kA20 LEU 45 HB3 0.01 0.02 -0.04 -0.04 1.64 1.58 2d9kA20 LEU 45 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2d9kA20 LEU 45 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 2d9kA20 LEU 45 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 2d9kA20 CYS 46 H 0.01 0.18 0.19 -0.55 8.50 8.34 2d9kA20 CYS 46 HA 0.04 0.20 0.76 -0.75 4.58 4.82 2d9kA20 CYS 46 HB2 0.09 0.22 0.17 -0.04 2.97 3.41 2d9kA20 CYS 46 HB3 0.10 -0.40 0.19 -0.04 2.97 2.81 2d9kA20 GLY 47 H 0.04 0.15 0.16 -0.55 8.43 8.23 2d9kA20 GLY 47 HA2 0.02 0.21 0.60 -0.51 4.01 4.33 2d9kA20 GLY 47 HA3 0.02 0.05 0.28 -0.51 4.01 3.85 2d9kA20 ASN 48 H 0.03 -0.09 -0.03 -0.55 8.53 7.90 2d9kA20 ASN 48 HA 0.00 0.18 0.50 -0.75 4.76 4.69 2d9kA20 ASN 48 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 2d9kA20 ASN 48 HB3 -0.01 -0.17 0.07 -0.04 2.79 2.64 2d9kA20 ASN 48 HD21 -0.06 -0.05 -0.08 -0.04 7.03 6.81 2d9kA20 ASN 48 HD22 -0.04 0.07 -0.05 -0.04 7.74 7.69 2d9kA20 CYS 49 H 0.04 -0.10 -0.05 -0.55 8.50 7.84 2d9kA20 CYS 49 HA 0.01 0.30 0.61 -0.75 4.58 4.75 2d9kA20 CYS 49 HB2 0.04 0.12 -0.06 -0.04 2.97 3.03 2d9kA20 CYS 49 HB3 0.01 -0.09 0.09 -0.04 2.97 2.94 2d9kA20 GLY 50 H 0.05 -0.19 -0.03 -0.55 8.43 7.72 2d9kA20 GLY 50 HA2 0.02 0.31 0.30 -0.51 4.01 4.14 2d9kA20 GLY 50 HA3 0.02 0.26 0.82 -0.51 4.01 4.60 2d9kA20 ARG 51 H 0.04 -0.07 0.18 -0.55 8.46 8.06 2d9kA20 ARG 51 HA 0.00 0.26 0.90 -0.75 4.34 4.75 2d9kA20 ARG 51 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 2d9kA20 ARG 51 HB3 0.03 0.07 -0.19 -0.04 1.80 1.67 2d9kA20 ARG 51 HG2 0.08 0.03 -0.09 -0.04 1.67 1.65 2d9kA20 ARG 51 HG3 0.06 -0.17 -0.06 -0.04 1.67 1.46 2d9kA20 ARG 51 HD2 -0.08 -0.09 -0.37 -0.04 3.22 2.65 2d9kA20 ARG 51 HD3 -0.04 0.11 -0.81 -0.04 3.22 2.44 2d9kA20 ASN 52 H -0.02 0.18 0.09 -0.55 8.53 8.23 2d9kA20 ASN 52 HA -0.04 0.05 0.30 -0.75 4.76 4.31 2d9kA20 ASN 52 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 2d9kA20 ASN 52 HB3 -0.04 0.02 -0.08 -0.04 2.79 2.64 2d9kA20 ASN 52 HD21 -0.02 -0.01 -0.21 -0.04 7.03 6.75 2d9kA20 ASN 52 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 2d9kA20 VAL 53 H -0.10 0.48 0.28 -0.55 8.24 8.35 2d9kA20 VAL 53 HA -0.20 0.16 0.94 -0.75 4.13 4.28 2d9kA20 VAL 53 HB -0.30 0.06 0.07 -0.04 2.12 1.90 2d9kA20 VAL 53 HG13 -0.72 -0.05 -0.03 -0.04 0.97 0.13 2d9kA20 VAL 53 HG23 -0.50 -0.02 -0.23 -0.04 0.95 0.17 2d9kA20 LEU 54 H -0.16 0.12 0.17 -0.55 8.37 7.95 2d9kA20 LEU 54 HA -0.14 0.48 0.84 -0.75 4.35 4.77 2d9kA20 LEU 54 HB2 -0.11 -0.17 0.18 -0.04 1.64 1.50 2d9kA20 LEU 54 HB3 -0.14 0.19 0.18 -0.04 1.64 1.83 2d9kA20 LEU 54 HG -0.10 -0.08 -0.03 -0.04 1.64 1.39 2d9kA20 LEU 54 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2d9kA20 LEU 54 HD23 -0.12 0.07 -0.13 -0.04 0.89 0.67 2d9kA20 VAL 55 H -0.16 0.50 0.24 -0.55 8.24 8.27 2d9kA20 VAL 55 HA -0.08 0.04 0.40 -0.75 4.13 3.74 2d9kA20 VAL 55 HB -0.21 0.22 0.38 -0.04 2.12 2.47 2d9kA20 VAL 55 HG13 -0.11 -0.05 -0.09 -0.04 0.97 0.68 2d9kA20 VAL 55 HG23 -0.07 -0.02 0.03 -0.04 0.95 0.85 2d9kA20 LYS 56 H -0.21 0.41 0.02 -0.55 8.42 8.09 2d9kA20 LYS 56 HA -0.20 0.07 0.43 -0.75 4.32 3.86 2d9kA20 LYS 56 HB2 -0.11 -0.00 0.06 -0.04 1.87 1.78 2d9kA20 LYS 56 HB3 -0.26 -0.03 0.13 -0.04 1.79 1.60 2d9kA20 LYS 56 HG2 -0.14 0.08 0.06 -0.04 1.46 1.42 2d9kA20 LYS 56 HG3 -0.08 -0.00 -0.23 -0.04 1.46 1.10 2d9kA20 LYS 56 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.49 2d9kA20 LYS 56 HD3 -0.11 0.04 -0.15 -0.04 1.68 1.41 2d9kA20 LYS 56 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 2d9kA20 LYS 56 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.87 2d9kA20 ASP 57 H -0.10 0.17 -0.47 -0.55 8.40 7.45 2d9kA20 ASP 57 HA -0.02 0.11 0.60 -0.75 4.63 4.57 2d9kA20 ASP 57 HB2 -0.07 -0.02 0.09 -0.04 2.71 2.68 2d9kA20 ASP 57 HB3 -0.09 0.07 0.10 -0.04 2.70 2.74 2d9kA20 LEU 58 H -0.05 0.58 -0.05 -0.55 8.37 8.30 2d9kA20 LEU 58 HA 0.10 -0.07 0.31 -0.75 4.35 3.94 2d9kA20 LEU 58 HB2 0.00 0.33 0.15 -0.04 1.64 2.08 2d9kA20 LEU 58 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2d9kA20 LEU 58 HG -0.07 0.12 -0.14 -0.04 1.64 1.51 2d9kA20 LEU 58 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2d9kA20 LEU 58 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2d9kA20 LYS 59 H 0.02 0.14 -1.09 -0.55 8.42 6.94 2d9kA20 LYS 59 HA 0.04 0.04 0.39 -0.75 4.32 4.03 2d9kA20 LYS 59 HB2 0.03 -0.04 0.05 -0.04 1.87 1.88 2d9kA20 LYS 59 HB3 0.04 0.04 0.08 -0.04 1.79 1.91 2d9kA20 LYS 59 HG2 0.02 0.06 0.17 -0.04 1.46 1.67 2d9kA20 LYS 59 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.39 2d9kA20 LYS 59 HD2 0.03 -0.06 0.02 -0.04 1.69 1.64 2d9kA20 LYS 59 HD3 0.03 0.13 0.12 -0.04 1.68 1.92 2d9kA20 LYS 59 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2d9kA20 LYS 59 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 2d9kA20 THR 60 H 0.04 0.55 0.04 -0.55 8.28 8.36 2d9kA20 THR 60 HA 0.02 0.20 0.90 -0.75 4.39 4.76 2d9kA20 THR 60 HB 0.02 -0.06 0.20 -0.04 4.32 4.44 2d9kA20 THR 60 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2d9kA20 HIS 61 H 0.11 0.33 -0.35 -0.55 8.41 7.96 2d9kA20 HIS 61 HA -0.01 0.02 0.38 -0.75 4.63 4.27 2d9kA20 HIS 61 HB2 -0.01 -0.05 -0.26 -0.04 3.26 2.90 2d9kA20 HIS 61 HB3 -0.01 0.16 0.07 -0.04 3.20 3.37 2d9kA20 HIS 61 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.89 2d9kA20 HIS 61 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.63 2d9kA20 PRO 62 HA -0.18 0.02 0.33 -0.51 4.44 4.10 2d9kA20 PRO 62 HB2 -0.03 0.04 -0.06 -0.04 2.28 2.19 2d9kA20 PRO 62 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 2d9kA20 PRO 62 HG2 0.01 0.14 0.05 -0.04 2.03 2.19 2d9kA20 PRO 62 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 2d9kA20 PRO 62 HD2 0.03 0.03 -0.29 -0.04 3.68 3.40 2d9kA20 PRO 62 HD3 0.09 0.22 0.14 -0.04 3.65 4.05 2d9kA20 GLU 63 H -0.04 0.18 -0.77 -0.55 8.60 7.42 2d9kA20 GLU 63 HA -0.04 0.08 0.46 -0.75 4.29 4.05 2d9kA20 GLU 63 HB2 -0.01 0.19 0.14 -0.04 2.09 2.38 2d9kA20 GLU 63 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 2d9kA20 GLU 63 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 2d9kA20 GLU 63 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2d9kA20 VAL 64 H -0.03 0.26 -0.00 -0.55 8.24 7.91 2d9kA20 VAL 64 HA -0.02 0.14 0.68 -0.75 4.13 4.17 2d9kA20 VAL 64 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 2d9kA20 VAL 64 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 2d9kA20 VAL 64 HG23 0.09 0.04 -0.04 -0.04 0.95 1.00 2d9kA20 CYS 65 H -0.19 0.24 -0.67 -0.55 8.50 7.33 2d9kA20 CYS 65 HA -0.22 -0.02 0.68 -0.75 4.58 4.27 2d9kA20 CYS 65 HB2 -1.82 -0.07 -0.21 -0.04 2.97 0.83 2d9kA20 CYS 65 HB3 -0.43 0.05 0.02 -0.04 2.97 2.57 2d9kA20 GLY 66 H -0.03 0.13 0.08 -0.55 8.43 8.07 2d9kA20 GLY 66 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2d9kA20 GLY 66 HA3 -0.04 0.27 0.81 -0.51 4.01 4.55 2d9kA20 ARG 67 H -0.03 0.22 -0.47 -0.55 8.46 7.63 2d9kA20 ARG 67 HA -0.01 0.04 0.23 -0.75 4.34 3.85 2d9kA20 ARG 67 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2d9kA20 ARG 67 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 2d9kA20 ARG 67 HG2 -0.01 0.22 -0.02 -0.04 1.67 1.82 2d9kA20 ARG 67 HG3 0.00 -0.01 -0.21 -0.04 1.67 1.41 2d9kA20 ARG 67 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2d9kA20 ARG 67 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.09 2d9kA20 GLU 68 H 0.00 -0.14 -0.77 -0.55 8.60 7.15 2d9kA20 GLU 68 HA 0.01 -0.03 0.45 -0.75 4.29 3.96 2d9kA20 GLU 68 HB2 0.01 0.07 -0.03 -0.04 2.09 2.10 2d9kA20 GLU 68 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 2d9kA20 GLU 68 HG2 0.04 -0.13 -0.07 -0.04 2.34 2.14 2d9kA20 GLU 68 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 2d9kA20 GLY 69 H 0.00 0.02 0.21 -0.55 8.43 8.11 2d9kA20 GLY 69 HA2 0.00 0.06 0.44 -0.51 4.01 4.01 2d9kA20 GLY 69 HA3 0.00 -0.01 0.35 -0.51 4.01 3.83 2d9kA20 SER 70 H 0.00 0.06 0.19 -0.55 8.46 8.17 2d9kA20 SER 70 HA 0.01 0.17 0.61 -0.75 4.49 4.52 2d9kA20 SER 70 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 2d9kA20 SER 70 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2d9kA20 GLY 71 H 0.00 0.18 0.03 -0.55 8.43 8.10 2d9kA20 GLY 71 HA2 0.00 0.08 0.56 -0.51 4.01 4.14 2d9kA20 GLY 71 HA3 0.00 0.04 0.28 -0.51 4.01 3.81 2d9kA20 PRO 72 HA 0.00 0.06 0.47 -0.51 4.44 4.46 2d9kA20 PRO 72 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2d9kA20 PRO 72 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 2d9kA20 PRO 72 HG2 0.01 0.08 0.20 -0.04 2.03 2.27 2d9kA20 PRO 72 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2d9kA20 PRO 72 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 2d9kA20 PRO 72 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 2d9kA20 SER 73 H 0.00 0.29 0.25 -0.55 8.46 8.45 2d9kA20 SER 73 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2d9kA20 SER 73 HB2 0.00 0.09 -0.22 -0.04 3.95 3.78 2d9kA20 SER 73 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 2d9kA20 SER 74 H 0.00 0.17 0.10 -0.55 8.46 8.18 2d9kA20 SER 74 HA 0.00 0.08 0.37 -0.75 4.49 4.18 2d9kA20 SER 74 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 2d9kA20 SER 74 HB3 0.00 0.04 0.02 -0.04 3.93 3.96 2d9kA20 GLY 75 H 0.00 0.01 -0.16 -0.55 8.43 7.74 2d9kA20 GLY 75 HA2 0.00 0.18 0.20 -0.51 4.01 3.88 2d9kA20 GLY 75 HA3 0.00 0.07 0.17 -0.51 4.01 3.74