============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 23 0.900 15.933 45.828 69.738 -99.200 -91.000 HIS 30 0.900 28.611 45.515 60.855 -99.200 -91.000 PHE 32 1.000 18.025 45.845 66.357 -99.200 -91.000 TYR 41 0.840 21.728 53.506 72.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9pB1 CYS 10 HA -0.01 -0.11 0.12 -0.75 4.58 3.83 1c9pB1 CYS 10 HB2 -0.01 -0.09 -0.12 -0.04 2.97 2.71 1c9pB1 CYS 10 HB3 -0.01 -0.04 -0.29 -0.04 2.97 2.58 1c9pB1 GLY 11 H -0.00 0.03 0.10 -0.55 8.43 8.01 1c9pB1 GLY 11 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.82 1c9pB1 GLY 11 HA3 -0.00 0.00 0.49 -0.51 4.01 3.99 1c9pB1 PRO 12 HA -0.00 0.04 0.49 -0.51 4.44 4.46 1c9pB1 PRO 12 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 1c9pB1 PRO 12 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.08 1c9pB1 PRO 12 HG2 -0.00 0.10 0.08 -0.04 2.03 2.16 1c9pB1 PRO 12 HG3 -0.00 -0.03 0.11 -0.04 2.03 2.07 1c9pB1 PRO 12 HD2 -0.00 0.14 0.35 -0.04 3.68 4.12 1c9pB1 PRO 12 HD3 -0.00 0.02 0.22 -0.04 3.65 3.84 1c9pB1 VAL 13 H -0.00 0.51 -0.29 -0.55 8.24 7.90 1c9pB1 VAL 13 HA -0.00 0.15 0.92 -0.75 4.13 4.44 1c9pB1 VAL 13 HB -0.01 -0.13 0.07 -0.04 2.12 2.01 1c9pB1 VAL 13 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1c9pB1 VAL 13 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1c9pB1 THR 14 H -0.01 0.14 0.08 -0.55 8.28 7.95 1c9pB1 THR 14 HA -0.00 0.30 0.79 -0.75 4.39 4.72 1c9pB1 THR 14 HB -0.00 0.02 -0.06 -0.04 4.32 4.24 1c9pB1 THR 14 HG23 -0.00 0.02 -0.25 -0.04 1.22 0.94 1c9pB1 CYS 15 H -0.01 0.21 0.02 -0.55 8.50 8.18 1c9pB1 CYS 15 HA -0.02 0.07 0.57 -0.75 4.58 4.45 1c9pB1 CYS 15 HB2 -0.01 0.04 -0.13 -0.04 2.97 2.83 1c9pB1 CYS 15 HB3 -0.02 -0.01 -0.21 -0.04 2.97 2.68 1c9pB1 SER 16 H -0.02 0.13 0.17 -0.55 8.46 8.19 1c9pB1 SER 16 HA 0.00 0.28 0.89 -0.75 4.49 4.90 1c9pB1 SER 16 HB2 0.01 -0.08 0.11 -0.04 3.95 3.94 1c9pB1 SER 16 HB3 -0.00 0.12 -0.10 -0.04 3.93 3.91 1c9pB1 GLY 17 H 0.03 0.17 0.12 -0.55 8.43 8.20 1c9pB1 GLY 17 HA2 0.13 0.07 0.36 -0.51 4.01 4.06 1c9pB1 GLY 17 HA3 -0.10 -0.09 0.38 -0.51 4.01 3.69 1c9pB1 ALA 18 H -0.37 0.07 0.20 -0.55 8.40 7.75 1c9pB1 ALA 18 HA -0.06 0.18 0.74 -0.75 4.34 4.44 1c9pB1 ALA 18 HB3 -0.42 -0.00 -0.13 -0.04 1.41 0.82 1c9pB1 GLN 19 H -0.10 0.49 -0.00 -0.55 8.47 8.31 1c9pB1 GLN 19 HA -0.07 -0.06 0.51 -0.75 4.36 3.98 1c9pB1 GLN 19 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.03 1c9pB1 GLN 19 HB3 -0.04 0.10 -0.08 -0.04 2.02 1.96 1c9pB1 GLN 19 HG2 -0.06 0.06 0.03 -0.04 2.40 2.39 1c9pB1 GLN 19 HG3 -0.07 -0.05 0.14 -0.04 2.39 2.37 1c9pB1 GLN 19 HE21 -0.02 -0.02 0.08 -0.04 6.97 6.96 1c9pB1 GLN 19 HE22 -0.04 0.07 0.01 -0.04 7.69 7.69 1c9pB1 MET 20 H -0.04 0.24 -0.07 -0.55 8.47 8.05 1c9pB1 MET 20 HA -0.02 0.17 0.80 -0.75 4.52 4.71 1c9pB1 MET 20 HB2 -0.04 0.00 -0.18 -0.04 2.15 1.89 1c9pB1 MET 20 HB3 -0.04 0.01 -0.14 -0.04 2.03 1.83 1c9pB1 MET 20 HG2 -0.02 0.13 -0.22 -0.04 2.63 2.47 1c9pB1 MET 20 HG3 -0.02 -0.00 -0.00 -0.04 2.56 2.49 1c9pB1 MET 20 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.98 1c9pB1 CYS 21 H -0.02 0.16 0.07 -0.55 8.50 8.17 1c9pB1 CYS 21 HA -0.02 0.15 0.57 -0.75 4.58 4.53 1c9pB1 CYS 21 HB2 -0.01 0.04 -0.01 -0.04 2.97 2.95 1c9pB1 CYS 21 HB3 -0.01 -0.02 0.11 -0.04 2.97 3.01 1c9pB1 GLU 22 H -0.01 0.77 0.22 -0.55 8.60 9.03 1c9pB1 GLU 22 HA -0.01 0.18 0.92 -0.75 4.29 4.62 1c9pB1 GLU 22 HB2 -0.02 0.03 0.21 -0.04 2.09 2.26 1c9pB1 GLU 22 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1c9pB1 GLU 22 HG2 -0.02 0.04 -0.05 -0.04 2.34 2.27 1c9pB1 GLU 22 HG3 -0.02 0.03 -0.32 -0.04 2.34 1.98 1c9pB1 VAL 23 H -0.01 0.24 -0.10 -0.55 8.24 7.82 1c9pB1 VAL 23 HA -0.01 0.05 0.36 -0.75 4.13 3.78 1c9pB1 VAL 23 HB -0.01 0.10 0.26 -0.04 2.12 2.44 1c9pB1 VAL 23 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 1c9pB1 VAL 23 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1c9pB1 ASP 24 H -0.01 0.41 0.33 -0.55 8.40 8.58 1c9pB1 ASP 24 HA -0.01 0.17 0.52 -0.75 4.63 4.56 1c9pB1 ASP 24 HB2 -0.01 0.01 0.19 -0.04 2.71 2.87 1c9pB1 ASP 24 HB3 -0.01 0.02 -0.09 -0.04 2.70 2.58 1c9pB1 LYS 25 H -0.01 0.31 -0.01 -0.55 8.42 8.16 1c9pB1 LYS 25 HA -0.01 0.22 0.84 -0.75 4.32 4.62 1c9pB1 LYS 25 HB2 -0.01 0.02 0.01 -0.04 1.87 1.84 1c9pB1 LYS 25 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.67 1c9pB1 LYS 25 HG2 -0.01 0.20 0.20 -0.04 1.46 1.80 1c9pB1 LYS 25 HG3 -0.01 -0.09 -0.14 -0.04 1.46 1.18 1c9pB1 LYS 25 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1c9pB1 LYS 25 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1c9pB1 LYS 25 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1c9pB1 LYS 25 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 1c9pB1 CYS 26 H -0.01 0.21 0.02 -0.55 8.50 8.17 1c9pB1 CYS 26 HA -0.02 0.18 0.86 -0.75 4.58 4.84 1c9pB1 CYS 26 HB2 -0.02 -0.01 0.13 -0.04 2.97 3.03 1c9pB1 CYS 26 HB3 -0.02 0.02 0.02 -0.04 2.97 2.95 1c9pB1 VAL 27 H -0.02 0.27 0.07 -0.55 8.24 8.01 1c9pB1 VAL 27 HA -0.03 0.11 0.59 -0.75 4.13 4.05 1c9pB1 VAL 27 HB -0.03 -0.07 0.20 -0.04 2.12 2.18 1c9pB1 VAL 27 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.87 1c9pB1 VAL 27 HG23 -0.03 0.06 0.04 -0.04 0.95 0.98 1c9pB1 CYS 28 H -0.05 0.22 0.15 -0.55 8.50 8.27 1c9pB1 CYS 28 HA -0.06 -0.19 0.64 -0.75 4.58 4.21 1c9pB1 CYS 28 HB2 -0.09 -0.02 0.08 -0.04 2.97 2.90 1c9pB1 CYS 28 HB3 -0.07 0.09 -0.12 -0.04 2.97 2.83 1c9pB1 SER 29 H -0.10 0.24 0.14 -0.55 8.46 8.19 1c9pB1 SER 29 HA -0.10 0.22 1.16 -0.75 4.49 5.02 1c9pB1 SER 29 HB2 -0.14 -0.25 0.19 -0.04 3.95 3.71 1c9pB1 SER 29 HB3 -0.08 0.04 0.04 -0.04 3.93 3.89 1c9pB1 ASP 30 H -0.14 0.07 0.26 -0.55 8.40 8.04 1c9pB1 ASP 30 HA -0.24 0.18 0.71 -0.75 4.63 4.53 1c9pB1 ASP 30 HB2 -0.10 -0.01 0.02 -0.04 2.71 2.58 1c9pB1 ASP 30 HB3 -0.10 0.03 0.11 -0.04 2.70 2.70 1c9pB1 LEU 31 H -0.19 -0.20 0.14 -0.55 8.37 7.58 1c9pB1 LEU 31 HA -0.12 0.07 0.49 -0.75 4.35 4.03 1c9pB1 LEU 31 HB2 -0.11 -0.04 0.16 -0.04 1.64 1.61 1c9pB1 LEU 31 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 1c9pB1 LEU 31 HG -0.07 -0.08 0.08 -0.04 1.64 1.54 1c9pB1 LEU 31 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1c9pB1 LEU 31 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1c9pB1 HIS 32 H -0.04 0.24 0.25 -0.55 8.41 8.32 1c9pB1 HIS 32 HA -0.17 0.27 0.83 -0.75 4.63 4.81 1c9pB1 HIS 32 HB2 -0.23 -0.04 0.01 -0.04 3.26 2.95 1c9pB1 HIS 32 HB3 -0.40 0.14 0.04 -0.04 3.20 2.93 1c9pB1 HIS 32 HD2 -0.35 -0.05 -0.07 -0.04 6.97 6.45 1c9pB1 HIS 32 HE1 -0.23 -0.01 -0.26 -0.04 7.75 7.20 1c9pB1 CYS 33 H 0.13 0.35 0.21 -0.55 8.50 8.63 1c9pB1 CYS 33 HA 0.07 0.08 0.61 -0.75 4.58 4.58 1c9pB1 CYS 33 HB2 0.08 -0.01 0.08 -0.04 2.97 3.07 1c9pB1 CYS 33 HB3 0.08 0.01 0.05 -0.04 2.97 3.08 1c9pB1 LYS 34 H 0.07 0.12 0.08 -0.55 8.42 8.13 1c9pB1 LYS 34 HA 0.13 0.27 0.69 -0.75 4.32 4.65 1c9pB1 LYS 34 HB2 0.05 -0.04 0.15 -0.04 1.87 1.99 1c9pB1 LYS 34 HB3 0.05 0.01 0.16 -0.04 1.79 1.97 1c9pB1 LYS 34 HG2 0.06 0.06 -0.06 -0.04 1.46 1.48 1c9pB1 LYS 34 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 1c9pB1 LYS 34 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1c9pB1 LYS 34 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1c9pB1 LYS 34 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1c9pB1 LYS 34 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 1c9pB1 VAL 35 H 0.15 0.21 -0.58 -0.55 8.24 7.47 1c9pB1 VAL 35 HA 0.02 0.09 0.51 -0.75 4.13 4.00 1c9pB1 VAL 35 HB 0.02 -0.01 -0.17 -0.04 2.12 1.93 1c9pB1 VAL 35 HG13 -0.04 0.03 -0.14 -0.04 0.97 0.78 1c9pB1 VAL 35 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 1c9pB1 LYS 36 H -0.03 0.15 0.08 -0.55 8.42 8.07 1c9pB1 LYS 36 HA -0.07 0.19 0.78 -0.75 4.32 4.46 1c9pB1 LYS 36 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 1c9pB1 LYS 36 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 1c9pB1 LYS 36 HG2 -0.09 0.01 -0.40 -0.04 1.46 0.94 1c9pB1 LYS 36 HG3 -0.06 0.03 -0.04 -0.04 1.46 1.35 1c9pB1 LYS 36 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 1c9pB1 LYS 36 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.50 1c9pB1 LYS 36 HE2 -0.07 0.03 -0.11 -0.04 2.99 2.80 1c9pB1 LYS 36 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1c9pB1 CYS 37 H -0.31 0.23 0.01 -0.55 8.50 7.89 1c9pB1 CYS 37 HA -0.22 0.10 0.68 -0.75 4.58 4.39 1c9pB1 CYS 37 HB2 -0.64 -0.02 -0.00 -0.04 2.97 2.26 1c9pB1 CYS 37 HB3 -0.34 0.11 -0.10 -0.04 2.97 2.60 1c9pB1 GLU 38 H -0.15 0.17 0.12 -0.55 8.60 8.20 1c9pB1 GLU 38 HA -0.22 0.06 0.34 -0.75 4.29 3.71 1c9pB1 GLU 38 HB2 -0.19 0.04 0.10 -0.04 2.09 2.00 1c9pB1 GLU 38 HB3 -0.43 0.05 0.03 -0.04 1.99 1.60 1c9pB1 GLU 38 HG2 -0.13 0.01 0.05 -0.04 2.34 2.23 1c9pB1 GLU 38 HG3 -0.11 -0.03 0.11 -0.04 2.34 2.27 1c9pB1 HIS 39 H -0.09 0.07 -0.22 -0.55 8.41 7.63 1c9pB1 HIS 39 HA -0.05 0.21 0.90 -0.75 4.63 4.94 1c9pB1 HIS 39 HB2 -0.04 0.28 -0.08 -0.04 3.26 3.37 1c9pB1 HIS 39 HB3 -0.03 -0.16 0.08 -0.04 3.20 3.05 1c9pB1 HIS 39 HD2 -0.04 0.34 -0.06 -0.04 6.97 7.17 1c9pB1 HIS 39 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 1c9pB1 GLY 40 H -0.16 0.27 -0.45 -0.55 8.43 7.54 1c9pB1 GLY 40 HA2 -0.25 0.02 0.30 -0.51 4.01 3.57 1c9pB1 GLY 40 HA3 -0.03 0.17 0.54 -0.51 4.01 4.17 1c9pB1 PHE 41 H 0.13 0.11 0.12 -0.55 8.34 8.14 1c9pB1 PHE 41 HA -0.01 0.10 0.59 -0.75 4.62 4.54 1c9pB1 PHE 41 HB2 -0.05 -0.03 0.02 -0.04 3.15 3.05 1c9pB1 PHE 41 HB3 0.00 0.16 0.07 -0.04 3.06 3.26 1c9pB1 PHE 41 HD2 -0.15 -0.07 -0.05 -0.04 7.28 6.96 1c9pB1 PHE 41 HE2 -0.14 -0.04 0.02 -0.04 7.38 7.18 1c9pB1 PHE 41 HZ -0.13 0.14 0.06 -0.04 7.32 7.35 1c9pB1 LYS 42 H 0.24 0.60 0.27 -0.55 8.42 8.97 1c9pB1 LYS 42 HA 0.15 0.12 0.56 -0.75 4.32 4.39 1c9pB1 LYS 42 HB2 0.18 -0.09 0.07 -0.04 1.87 1.99 1c9pB1 LYS 42 HB3 0.22 0.08 -0.02 -0.04 1.79 2.02 1c9pB1 LYS 42 HG2 0.04 -0.02 -0.12 -0.04 1.46 1.33 1c9pB1 LYS 42 HG3 0.03 0.11 -0.59 -0.04 1.46 0.97 1c9pB1 LYS 42 HD2 -0.15 -0.10 -0.06 -0.04 1.69 1.34 1c9pB1 LYS 42 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 1c9pB1 LYS 42 HE2 -0.03 -0.09 0.09 -0.04 2.99 2.92 1c9pB1 LYS 42 HE3 -0.03 0.64 0.21 -0.04 2.99 3.77 1c9pB1 LYS 43 H 0.16 0.18 0.18 -0.55 8.42 8.39 1c9pB1 LYS 43 HA 0.07 0.37 0.52 -0.75 4.32 4.53 1c9pB1 LYS 43 HB2 0.08 -0.03 -0.04 -0.04 1.87 1.84 1c9pB1 LYS 43 HB3 0.05 -0.04 -0.07 -0.04 1.79 1.68 1c9pB1 LYS 43 HG2 0.08 0.09 -0.21 -0.04 1.46 1.38 1c9pB1 LYS 43 HG3 0.10 0.01 -0.10 -0.04 1.46 1.43 1c9pB1 LYS 43 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 1c9pB1 LYS 43 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 1c9pB1 LYS 43 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 1c9pB1 LYS 43 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1c9pB1 ASP 44 H -0.06 0.23 0.21 -0.55 8.40 8.23 1c9pB1 ASP 44 HA 0.17 0.26 0.87 -0.75 4.63 5.18 1c9pB1 ASP 44 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.68 1c9pB1 ASP 44 HB3 0.19 0.11 0.03 -0.04 2.70 2.99 1c9pB1 ASP 45 H 0.06 0.19 0.11 -0.55 8.40 8.21 1c9pB1 ASP 45 HA 0.02 0.09 0.35 -0.75 4.63 4.34 1c9pB1 ASP 45 HB2 0.00 -0.07 0.03 -0.04 2.71 2.63 1c9pB1 ASP 45 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 1c9pB1 ASN 46 H -0.03 -0.11 -0.31 -0.55 8.53 7.53 1c9pB1 ASN 46 HA -0.01 0.10 0.53 -0.75 4.76 4.63 1c9pB1 ASN 46 HB2 -0.06 -0.15 0.11 -0.04 2.88 2.74 1c9pB1 ASN 46 HB3 -0.03 0.06 0.08 -0.04 2.79 2.86 1c9pB1 ASN 46 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 1c9pB1 ASN 46 HD22 -0.07 -0.05 -0.03 -0.04 7.74 7.55 1c9pB1 GLY 47 H -0.03 0.85 0.23 -0.55 8.43 8.94 1c9pB1 GLY 47 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 1c9pB1 GLY 47 HA3 -0.00 0.21 0.82 -0.51 4.01 4.53 1c9pB1 CYS 48 H -0.06 -0.03 -0.02 -0.55 8.50 7.85 1c9pB1 CYS 48 HA -0.03 0.19 0.65 -0.75 4.58 4.64 1c9pB1 CYS 48 HB2 -0.10 -0.11 0.03 -0.04 2.97 2.75 1c9pB1 CYS 48 HB3 -0.10 0.04 -0.08 -0.04 2.97 2.80 1c9pB1 GLU 49 H -0.00 0.16 0.14 -0.55 8.60 8.34 1c9pB1 GLU 49 HA 0.10 0.49 0.88 -0.75 4.29 5.01 1c9pB1 GLU 49 HB2 0.19 -0.01 0.09 -0.04 2.09 2.32 1c9pB1 GLU 49 HB3 0.30 0.05 -0.08 -0.04 1.99 2.22 1c9pB1 GLU 49 HG2 0.15 0.09 -0.25 -0.04 2.34 2.28 1c9pB1 GLU 49 HG3 0.09 -0.06 -0.01 -0.04 2.34 2.32 1c9pB1 TYR 50 H 0.30 0.52 0.22 -0.55 8.29 8.78 1c9pB1 TYR 50 HA 0.06 -0.01 0.42 -0.75 4.56 4.28 1c9pB1 TYR 50 HB2 0.11 -0.00 0.09 -0.04 3.06 3.22 1c9pB1 TYR 50 HB3 0.07 -0.07 0.00 -0.04 2.98 2.95 1c9pB1 TYR 50 HD2 0.05 0.08 -0.21 -0.04 7.15 7.03 1c9pB1 TYR 50 HE2 0.03 0.13 -0.30 -0.04 6.85 6.67 1c9pB1 ALA 51 H 0.15 0.09 0.18 -0.55 8.40 8.27 1c9pB1 ALA 51 HA 0.20 0.36 0.44 -0.75 4.34 4.58 1c9pB1 ALA 51 HB3 0.06 -0.04 0.04 -0.04 1.41 1.44 1c9pB1 CYS 52 H 0.16 0.08 -0.15 -0.55 8.50 8.05 1c9pB1 CYS 52 HA 0.27 0.24 0.92 -0.75 4.58 5.26 1c9pB1 CYS 52 HB2 0.11 -0.03 -0.13 -0.04 2.97 2.87 1c9pB1 CYS 52 HB3 0.09 0.02 0.14 -0.04 2.97 3.18 1c9pB1 ILE 53 H 0.30 0.37 -0.21 -0.55 8.25 8.16 1c9pB1 ILE 53 HA 0.04 0.14 0.88 -0.75 4.18 4.49 1c9pB1 ILE 53 HB 0.02 -0.07 0.05 -0.04 1.89 1.85 1c9pB1 ILE 53 HG12 -0.01 0.14 -0.05 -0.04 1.49 1.54 1c9pB1 ILE 53 HG13 0.05 -0.21 -0.55 -0.04 1.21 0.47 1c9pB1 ILE 53 HG23 -0.10 0.04 -0.08 -0.04 0.93 0.75 1c9pB1 ILE 53 HD13 -0.15 0.00 -0.05 -0.04 0.88 0.63 1c9pB1 CYS 54 H -0.03 0.11 0.04 -0.55 8.50 8.07 1c9pB1 CYS 54 HA -0.16 0.24 0.51 -0.75 4.58 4.41 1c9pB1 CYS 54 HB2 -0.07 -0.00 -0.07 -0.04 2.97 2.79 1c9pB1 CYS 54 HB3 -0.12 -0.05 -0.02 -0.04 2.97 2.74 1c9pB1 ALA 55 H -0.03 0.45 -0.04 -0.55 8.40 8.23 1c9pB1 ALA 55 HA 0.01 0.04 0.71 -0.75 4.34 4.35 1c9pB1 ALA 55 HB3 0.04 0.11 -0.10 -0.04 1.41 1.42 1c9pB1 ASP 56 H -0.00 0.17 0.06 -0.55 8.40 8.08 1c9pB1 ASP 56 HA 0.05 -0.03 0.34 -0.75 4.63 4.24 1c9pB1 ASP 56 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.67 1c9pB1 ASP 56 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 1c9pB1 ALA 57 H -0.05 0.04 -0.09 -0.55 8.40 7.75 1c9pB1 ALA 57 HA -0.34 0.14 0.68 -0.75 4.34 4.06 1c9pB1 ALA 57 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.30 1c9pB1 PRO 58 HA -0.08 0.19 0.42 -0.51 4.44 4.47 1c9pB1 PRO 58 HB2 -0.08 0.01 0.01 -0.04 2.28 2.18 1c9pB1 PRO 58 HB3 -0.03 0.00 0.14 -0.04 2.02 2.09 1c9pB1 PRO 58 HG2 -0.16 0.03 0.06 -0.04 2.03 1.91 1c9pB1 PRO 58 HG3 -0.67 0.09 0.03 -0.04 2.03 1.44 1c9pB1 PRO 58 HD2 -0.18 0.09 0.11 -0.04 3.68 3.66 1c9pB1 PRO 58 HD3 -0.44 0.11 0.22 -0.04 3.65 3.49 1c9pB1 GLN 59 H -0.00 0.11 0.05 -0.55 8.47 8.09 1c9pB1 GLN 59 HA 0.00 0.22 0.64 -0.75 4.36 4.47 1c9pB1 GLN 59 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1c9pB1 GLN 59 HB3 0.03 -0.01 0.04 -0.04 2.02 2.05 1c9pB1 GLN 59 HG2 0.03 0.03 -0.30 -0.04 2.40 2.12 1c9pB1 GLN 59 HG3 0.06 0.03 -0.04 -0.04 2.39 2.39 1c9pB1 GLN 59 HE21 0.01 -0.09 -0.04 -0.04 6.97 6.81 1c9pB1 GLN 59 HE22 0.00 0.13 -0.28 -0.04 7.69 7.50