============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 4 0.900 19.549 -0.720 13.729 -99.200 -91.000 PHE 44 1.000 -16.603 12.056 -0.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z9iA12 ARG 1 HA -0.02 -0.06 0.14 -0.75 4.34 3.65 1z9iA12 ARG 1 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 1z9iA12 ARG 1 HB3 -0.04 0.00 -0.01 -0.04 1.80 1.72 1z9iA12 ARG 1 HG2 -0.02 -0.06 0.12 -0.04 1.67 1.67 1z9iA12 ARG 1 HG3 -0.01 0.02 0.05 -0.04 1.67 1.68 1z9iA12 ARG 1 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1z9iA12 ARG 1 HD3 -0.04 0.11 0.07 -0.04 3.22 3.32 1z9iA12 ARG 2 H -0.04 0.12 0.09 -0.55 8.46 8.08 1z9iA12 ARG 2 HA -0.06 0.01 0.50 -0.75 4.34 4.04 1z9iA12 ARG 2 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 1z9iA12 ARG 2 HB3 -0.08 0.06 0.00 -0.04 1.80 1.74 1z9iA12 ARG 2 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.60 1z9iA12 ARG 2 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 1z9iA12 ARG 2 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1z9iA12 ARG 2 HD3 -0.04 0.05 0.07 -0.04 3.22 3.25 1z9iA12 ARG 3 H -0.10 0.10 0.20 -0.55 8.46 8.11 1z9iA12 ARG 3 HA -0.30 0.26 0.85 -0.75 4.34 4.39 1z9iA12 ARG 3 HB2 -0.06 -0.04 0.05 -0.04 1.90 1.81 1z9iA12 ARG 3 HB3 -0.08 -0.09 0.14 -0.04 1.80 1.74 1z9iA12 ARG 3 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1z9iA12 ARG 3 HG3 -0.08 0.15 -0.66 -0.04 1.67 1.05 1z9iA12 ARG 3 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 1z9iA12 ARG 3 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1z9iA12 HIS 4 H -0.10 0.19 0.08 -0.55 8.41 8.03 1z9iA12 HIS 4 HA -0.00 0.23 0.85 -0.75 4.63 4.96 1z9iA12 HIS 4 HB2 -0.00 0.01 0.12 -0.04 3.26 3.35 1z9iA12 HIS 4 HB3 -0.00 0.01 0.18 -0.04 3.20 3.35 1z9iA12 HIS 4 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 1z9iA12 HIS 4 HE1 -0.00 0.01 -0.09 -0.04 7.75 7.63 1z9iA12 ILE 5 H 0.00 0.18 -0.38 -0.55 8.25 7.51 1z9iA12 ILE 5 HA 0.03 0.12 0.76 -0.75 4.18 4.34 1z9iA12 ILE 5 HB 0.01 -0.04 -0.00 -0.04 1.89 1.82 1z9iA12 ILE 5 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.40 1z9iA12 ILE 5 HG13 -0.00 0.00 0.15 -0.04 1.21 1.32 1z9iA12 ILE 5 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 1z9iA12 ILE 5 HD13 0.00 0.01 -0.02 -0.04 0.88 0.84 1z9iA12 VAL 6 H 0.02 0.21 -0.01 -0.55 8.24 7.90 1z9iA12 VAL 6 HA 0.00 0.24 0.86 -0.75 4.13 4.48 1z9iA12 VAL 6 HB 0.00 0.04 -0.08 -0.04 2.12 2.04 1z9iA12 VAL 6 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1z9iA12 VAL 6 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 1z9iA12 ARG 7 H 0.01 0.21 -0.19 -0.55 8.46 7.94 1z9iA12 ARG 7 HA 0.00 0.14 0.58 -0.75 4.34 4.31 1z9iA12 ARG 7 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.79 1z9iA12 ARG 7 HB3 0.01 -0.12 0.02 -0.04 1.80 1.66 1z9iA12 ARG 7 HG2 0.00 0.07 0.23 -0.04 1.67 1.93 1z9iA12 ARG 7 HG3 0.01 0.07 -0.27 -0.04 1.67 1.44 1z9iA12 ARG 7 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1z9iA12 ARG 7 HD3 0.00 -0.07 0.01 -0.04 3.22 3.13 1z9iA12 LYS 8 H 0.00 0.27 0.14 -0.55 8.42 8.28 1z9iA12 LYS 8 HA 0.00 0.12 0.43 -0.75 4.32 4.12 1z9iA12 LYS 8 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1z9iA12 LYS 8 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 1z9iA12 LYS 8 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 1z9iA12 LYS 8 HG3 0.00 -0.00 0.09 -0.04 1.46 1.51 1z9iA12 LYS 8 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1z9iA12 LYS 8 HD3 0.00 0.06 0.02 -0.04 1.68 1.71 1z9iA12 LYS 8 HE2 0.00 -0.09 -0.07 -0.04 2.99 2.78 1z9iA12 LYS 8 HE3 0.00 0.04 -0.03 -0.04 2.99 2.95 1z9iA12 ARG 9 H 0.00 0.09 -0.26 -0.55 8.46 7.75 1z9iA12 ARG 9 HA 0.00 0.11 0.37 -0.75 4.34 4.07 1z9iA12 ARG 9 HB2 0.00 0.03 -0.05 -0.04 1.90 1.85 1z9iA12 ARG 9 HB3 0.00 0.06 0.09 -0.04 1.80 1.91 1z9iA12 ARG 9 HG2 0.00 0.08 0.03 -0.04 1.67 1.74 1z9iA12 ARG 9 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 1z9iA12 ARG 9 HD2 0.00 -0.18 0.04 -0.04 3.22 3.04 1z9iA12 ARG 9 HD3 0.00 0.07 0.00 -0.04 3.22 3.25 1z9iA12 THR 10 H 0.01 0.39 -0.62 -0.55 8.28 7.51 1z9iA12 THR 10 HA 0.01 0.14 0.57 -0.75 4.39 4.34 1z9iA12 THR 10 HB 0.01 0.12 0.08 -0.04 4.32 4.49 1z9iA12 THR 10 HG23 0.01 -0.01 0.08 -0.04 1.22 1.27 1z9iA12 LEU 11 H 0.01 0.54 -0.17 -0.55 8.37 8.20 1z9iA12 LEU 11 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1z9iA12 LEU 11 HB2 0.00 0.28 0.19 -0.04 1.64 2.07 1z9iA12 LEU 11 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1z9iA12 LEU 11 HG 0.00 -0.01 0.09 -0.04 1.64 1.68 1z9iA12 LEU 11 HD13 0.00 0.02 0.09 -0.04 0.93 1.00 1z9iA12 LEU 11 HD23 0.00 0.00 0.06 -0.04 0.89 0.91 1z9iA12 ARG 12 H 0.00 0.25 -0.84 -0.55 8.46 7.32 1z9iA12 ARG 12 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1z9iA12 ARG 12 HB2 0.00 0.26 0.10 -0.04 1.90 2.22 1z9iA12 ARG 12 HB3 0.00 -0.00 -0.01 -0.04 1.80 1.75 1z9iA12 ARG 12 HG2 0.00 -0.05 0.07 -0.04 1.67 1.65 1z9iA12 ARG 12 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1z9iA12 ARG 12 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1z9iA12 ARG 12 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1z9iA12 ARG 13 H 0.01 0.89 -0.21 -0.55 8.46 8.59 1z9iA12 ARG 13 HA 0.00 0.03 0.52 -0.75 4.34 4.14 1z9iA12 ARG 13 HB2 0.01 0.20 0.17 -0.04 1.90 2.24 1z9iA12 ARG 13 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1z9iA12 ARG 13 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1z9iA12 ARG 13 HG3 0.01 -0.01 0.09 -0.04 1.67 1.71 1z9iA12 ARG 13 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1z9iA12 ARG 13 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1z9iA12 LEU 14 H 0.01 0.21 -0.16 -0.55 8.37 7.88 1z9iA12 LEU 14 HA 0.01 0.10 0.38 -0.75 4.35 4.08 1z9iA12 LEU 14 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1z9iA12 LEU 14 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1z9iA12 LEU 14 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1z9iA12 LEU 14 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1z9iA12 LEU 14 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 1z9iA12 LEU 15 H 0.00 0.27 -0.10 -0.55 8.37 8.00 1z9iA12 LEU 15 HA 0.00 0.13 0.54 -0.75 4.35 4.26 1z9iA12 LEU 15 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 1z9iA12 LEU 15 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 1z9iA12 LEU 15 HG 0.00 -0.06 0.21 -0.04 1.64 1.75 1z9iA12 LEU 15 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 1z9iA12 LEU 15 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1z9iA12 GLN 16 H 0.00 0.30 0.07 -0.55 8.47 8.29 1z9iA12 GLN 16 HA 0.00 0.12 0.65 -0.75 4.36 4.38 1z9iA12 GLN 16 HB2 0.00 0.09 0.23 -0.04 2.15 2.42 1z9iA12 GLN 16 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 1z9iA12 GLN 16 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 1z9iA12 GLN 16 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 1z9iA12 GLN 16 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1z9iA12 GLN 16 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1z9iA12 GLU 17 H 0.00 0.29 -0.03 -0.55 8.60 8.31 1z9iA12 GLU 17 HA 0.00 0.11 0.71 -0.75 4.29 4.36 1z9iA12 GLU 17 HB2 0.00 0.16 0.30 -0.04 2.09 2.51 1z9iA12 GLU 17 HB3 0.00 -0.06 0.23 -0.04 1.99 2.11 1z9iA12 GLU 17 HG2 0.00 0.01 -0.04 -0.04 2.34 2.28 1z9iA12 GLU 17 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1z9iA12 ARG 18 H 0.00 0.18 -0.90 -0.55 8.46 7.19 1z9iA12 ARG 18 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1z9iA12 ARG 18 HB2 0.00 -0.10 0.09 -0.04 1.90 1.85 1z9iA12 ARG 18 HB3 0.00 0.42 0.15 -0.04 1.80 2.33 1z9iA12 ARG 18 HG2 0.00 0.10 -0.03 -0.04 1.67 1.70 1z9iA12 ARG 18 HG3 0.00 -0.08 -0.23 -0.04 1.67 1.32 1z9iA12 ARG 18 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1z9iA12 ARG 18 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 1z9iA12 GLU 19 H 0.00 0.21 -0.42 -0.55 8.60 7.85 1z9iA12 GLU 19 HA 0.00 0.01 0.30 -0.75 4.29 3.85 1z9iA12 GLU 19 HB2 0.00 0.02 0.00 -0.04 2.09 2.07 1z9iA12 GLU 19 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1z9iA12 GLU 19 HG2 0.00 0.12 0.06 -0.04 2.34 2.48 1z9iA12 GLU 19 HG3 0.00 -0.09 -0.09 -0.04 2.34 2.13 1z9iA12 LEU 20 H 0.00 0.44 -0.59 -0.55 8.37 7.67 1z9iA12 LEU 20 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1z9iA12 LEU 20 HB2 0.00 0.34 0.20 -0.04 1.64 2.14 1z9iA12 LEU 20 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1z9iA12 LEU 20 HG -0.00 -0.02 0.04 -0.04 1.64 1.61 1z9iA12 LEU 20 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1z9iA12 LEU 20 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1z9iA12 VAL 21 H 0.00 0.20 -0.02 -0.55 8.24 7.87 1z9iA12 VAL 21 HA 0.00 0.07 0.46 -0.75 4.13 3.91 1z9iA12 VAL 21 HB 0.00 -0.05 0.08 -0.04 2.12 2.12 1z9iA12 VAL 21 HG13 0.00 0.04 0.00 -0.04 0.97 0.98 1z9iA12 VAL 21 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1z9iA12 GLU 22 H 0.00 0.24 -0.40 -0.55 8.60 7.89 1z9iA12 GLU 22 HA 0.00 -0.01 0.27 -0.75 4.29 3.79 1z9iA12 GLU 22 HB2 0.00 0.23 -0.35 -0.04 2.09 1.93 1z9iA12 GLU 22 HB3 0.00 -0.17 0.28 -0.04 1.99 2.06 1z9iA12 GLU 22 HG2 0.00 0.23 0.06 -0.04 2.34 2.59 1z9iA12 GLU 22 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1z9iA12 PRO 23 HA 0.00 0.12 0.45 -0.51 4.44 4.50 1z9iA12 PRO 23 HB2 0.00 -0.01 0.22 -0.04 2.28 2.44 1z9iA12 PRO 23 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1z9iA12 PRO 23 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 1z9iA12 PRO 23 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1z9iA12 PRO 23 HD2 0.00 0.05 -0.08 -0.04 3.68 3.62 1z9iA12 PRO 23 HD3 0.00 0.19 0.10 -0.04 3.65 3.90 1z9iA12 LEU 24 H 0.00 0.46 -0.56 -0.55 8.37 7.73 1z9iA12 LEU 24 HA 0.00 0.17 0.73 -0.75 4.35 4.50 1z9iA12 LEU 24 HB2 0.00 -0.01 0.13 -0.04 1.64 1.72 1z9iA12 LEU 24 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 1z9iA12 LEU 24 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 1z9iA12 LEU 24 HD13 0.00 -0.01 -0.42 -0.04 0.93 0.46 1z9iA12 LEU 24 HD23 0.00 0.01 -0.19 -0.04 0.89 0.67 1z9iA12 THR 25 H 0.00 0.18 -0.01 -0.55 8.28 7.91 1z9iA12 THR 25 HA 0.00 0.25 0.92 -0.75 4.39 4.81 1z9iA12 THR 25 HB 0.00 -0.01 -0.02 -0.04 4.32 4.25 1z9iA12 THR 25 HG23 0.00 0.05 -0.01 -0.04 1.22 1.21 1z9iA12 PRO 26 HA 0.00 0.03 0.36 -0.51 4.44 4.32 1z9iA12 PRO 26 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1z9iA12 PRO 26 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1z9iA12 PRO 26 HG2 0.00 0.02 0.06 -0.04 2.03 2.06 1z9iA12 PRO 26 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1z9iA12 PRO 26 HD2 0.00 0.13 0.27 -0.04 3.68 4.04 1z9iA12 PRO 26 HD3 0.00 0.28 -0.01 -0.04 3.65 3.88 1z9iA12 SER 27 H 0.00 0.16 -0.33 -0.55 8.46 7.75 1z9iA12 SER 27 HA 0.00 0.18 0.84 -0.75 4.49 4.76 1z9iA12 SER 27 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 1z9iA12 SER 27 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 1z9iA12 GLY 28 H 0.00 0.22 -0.49 -0.55 8.43 7.61 1z9iA12 GLY 28 HA2 0.00 0.24 0.82 -0.51 4.01 4.56 1z9iA12 GLY 28 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 1z9iA12 GLU 29 H 0.00 0.12 -0.08 -0.55 8.60 8.09 1z9iA12 GLU 29 HA 0.00 0.02 0.29 -0.75 4.29 3.85 1z9iA12 GLU 29 HB2 0.00 0.25 -0.02 -0.04 2.09 2.29 1z9iA12 GLU 29 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 1z9iA12 GLU 29 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1z9iA12 GLU 29 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 1z9iA12 ALA 30 H 0.00 -0.06 -0.29 -0.55 8.40 7.50 1z9iA12 ALA 30 HA 0.00 0.21 0.37 -0.75 4.34 4.17 1z9iA12 ALA 30 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 1z9iA12 PRO 31 HA 0.00 0.14 0.47 -0.51 4.44 4.55 1z9iA12 PRO 31 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1z9iA12 PRO 31 HB3 0.00 0.11 0.13 -0.04 2.02 2.21 1z9iA12 PRO 31 HG2 0.00 -0.05 0.14 -0.04 2.03 2.08 1z9iA12 PRO 31 HG3 0.00 0.13 0.10 -0.04 2.03 2.22 1z9iA12 PRO 31 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 1z9iA12 PRO 31 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 1z9iA12 ASN 32 H 0.00 0.23 -0.03 -0.55 8.53 8.18 1z9iA12 ASN 32 HA 0.00 0.08 0.33 -0.75 4.76 4.42 1z9iA12 ASN 32 HB2 0.00 -0.00 -0.03 -0.04 2.88 2.81 1z9iA12 ASN 32 HB3 0.00 0.06 0.01 -0.04 2.79 2.82 1z9iA12 ASN 32 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 1z9iA12 ASN 32 HD22 0.00 0.11 0.01 -0.04 7.74 7.82 1z9iA12 GLN 33 H 0.00 0.15 -0.58 -0.55 8.47 7.49 1z9iA12 GLN 33 HA 0.00 0.09 0.53 -0.75 4.36 4.24 1z9iA12 GLN 33 HB2 0.00 0.11 -0.03 -0.04 2.15 2.20 1z9iA12 GLN 33 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1z9iA12 GLN 33 HG2 0.00 -0.16 -0.02 -0.04 2.40 2.18 1z9iA12 GLN 33 HG3 0.00 0.21 0.13 -0.04 2.39 2.69 1z9iA12 GLN 33 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 1z9iA12 GLN 33 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1z9iA12 ALA 34 H 0.00 0.34 -0.25 -0.55 8.40 7.95 1z9iA12 ALA 34 HA 0.00 0.06 0.46 -0.75 4.34 4.11 1z9iA12 ALA 34 HB3 0.00 0.02 0.15 -0.04 1.41 1.55 1z9iA12 LEU 35 H 0.00 0.55 0.02 -0.55 8.37 8.40 1z9iA12 LEU 35 HA 0.00 0.04 0.37 -0.75 4.35 4.01 1z9iA12 LEU 35 HB2 0.00 0.08 -0.04 -0.04 1.64 1.64 1z9iA12 LEU 35 HB3 0.00 0.00 0.06 -0.04 1.64 1.67 1z9iA12 LEU 35 HG 0.00 -0.03 0.05 -0.04 1.64 1.63 1z9iA12 LEU 35 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1z9iA12 LEU 35 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1z9iA12 LEU 36 H 0.01 0.23 -0.61 -0.55 8.37 7.44 1z9iA12 LEU 36 HA 0.01 0.03 0.40 -0.75 4.35 4.04 1z9iA12 LEU 36 HB2 0.01 0.00 0.33 -0.04 1.64 1.94 1z9iA12 LEU 36 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 1z9iA12 LEU 36 HG 0.01 -0.05 -0.03 -0.04 1.64 1.52 1z9iA12 LEU 36 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1z9iA12 LEU 36 HD23 0.01 -0.04 0.01 -0.04 0.89 0.82 1z9iA12 ARG 37 H 0.01 0.86 0.02 -0.55 8.46 8.79 1z9iA12 ARG 37 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1z9iA12 ARG 37 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 1z9iA12 ARG 37 HB3 0.01 0.02 0.15 -0.04 1.80 1.93 1z9iA12 ARG 37 HG2 0.01 0.12 0.21 -0.04 1.67 1.96 1z9iA12 ARG 37 HG3 0.01 0.08 0.05 -0.04 1.67 1.77 1z9iA12 ARG 37 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1z9iA12 ARG 37 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1z9iA12 ILE 38 H 0.01 0.58 -0.29 -0.55 8.25 8.00 1z9iA12 ILE 38 HA 0.01 0.06 0.41 -0.75 4.18 3.91 1z9iA12 ILE 38 HB 0.01 0.02 0.10 -0.04 1.89 1.98 1z9iA12 ILE 38 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.37 1z9iA12 ILE 38 HG13 0.01 0.14 0.08 -0.04 1.21 1.40 1z9iA12 ILE 38 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 1z9iA12 ILE 38 HD13 0.00 -0.08 -0.24 -0.04 0.88 0.53 1z9iA12 LEU 39 H 0.01 0.78 -0.02 -0.55 8.37 8.59 1z9iA12 LEU 39 HA 0.02 -0.00 0.30 -0.75 4.35 3.91 1z9iA12 LEU 39 HB2 0.01 0.17 0.18 -0.04 1.64 1.96 1z9iA12 LEU 39 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 1z9iA12 LEU 39 HG 0.01 -0.04 0.09 -0.04 1.64 1.67 1z9iA12 LEU 39 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1z9iA12 LEU 39 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1z9iA12 LYS 40 H 0.02 0.25 -0.71 -0.55 8.42 7.43 1z9iA12 LYS 40 HA 0.04 0.13 0.89 -0.75 4.32 4.63 1z9iA12 LYS 40 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 1z9iA12 LYS 40 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 1z9iA12 LYS 40 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 1z9iA12 LYS 40 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 1z9iA12 LYS 40 HD2 0.02 -0.06 -0.14 -0.04 1.69 1.46 1z9iA12 LYS 40 HD3 0.02 0.09 0.01 -0.04 1.68 1.76 1z9iA12 LYS 40 HE2 0.01 -0.12 0.12 -0.04 2.99 2.96 1z9iA12 LYS 40 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1z9iA12 GLU 41 H 0.02 0.75 0.13 -0.55 8.60 8.96 1z9iA12 GLU 41 HA 0.02 0.11 0.79 -0.75 4.29 4.46 1z9iA12 GLU 41 HB2 0.01 -0.07 0.20 -0.04 2.09 2.20 1z9iA12 GLU 41 HB3 0.01 -0.04 0.17 -0.04 1.99 2.09 1z9iA12 GLU 41 HG2 0.01 -0.08 -0.07 -0.04 2.34 2.16 1z9iA12 GLU 41 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1z9iA12 THR 42 H 0.04 0.20 -0.36 -0.55 8.28 7.61 1z9iA12 THR 42 HA 0.04 0.05 0.67 -0.75 4.39 4.40 1z9iA12 THR 42 HB 0.02 0.19 0.03 -0.04 4.32 4.52 1z9iA12 THR 42 HG23 0.01 -0.07 0.05 -0.04 1.22 1.17 1z9iA12 GLU 43 H 0.07 0.14 -0.24 -0.55 8.60 8.02 1z9iA12 GLU 43 HA 0.03 0.08 0.43 -0.75 4.29 4.07 1z9iA12 GLU 43 HB2 0.15 -0.05 0.06 -0.04 2.09 2.21 1z9iA12 GLU 43 HB3 0.08 0.56 0.33 -0.04 1.99 2.92 1z9iA12 GLU 43 HG2 0.12 -0.04 0.08 -0.04 2.34 2.46 1z9iA12 GLU 43 HG3 0.35 -0.11 0.09 -0.04 2.34 2.62 1z9iA12 PHE 44 H 0.28 0.16 -0.09 -0.55 8.34 8.13 1z9iA12 PHE 44 HA 0.00 0.15 0.66 -0.75 4.62 4.68 1z9iA12 PHE 44 HB2 0.00 0.02 0.06 -0.04 3.15 3.19 1z9iA12 PHE 44 HB3 0.00 0.04 -0.04 -0.04 3.06 3.02 1z9iA12 PHE 44 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.19 1z9iA12 PHE 44 HE2 0.00 0.02 -0.01 -0.04 7.38 7.34 1z9iA12 PHE 44 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1z9iA12 LYS 45 H 0.12 0.01 -0.41 -0.55 8.42 7.58 1z9iA12 LYS 45 HA 0.07 0.09 0.37 -0.75 4.32 4.09 1z9iA12 LYS 45 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 1z9iA12 LYS 45 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1z9iA12 LYS 45 HG2 0.07 -0.19 -0.10 -0.04 1.46 1.20 1z9iA12 LYS 45 HG3 0.04 0.25 0.11 -0.04 1.46 1.81 1z9iA12 LYS 45 HD2 0.03 0.04 0.00 -0.04 1.69 1.73 1z9iA12 LYS 45 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.60 1z9iA12 LYS 45 HE2 0.07 -0.10 -0.09 -0.04 2.99 2.82 1z9iA12 LYS 45 HE3 0.04 0.08 -0.05 -0.04 2.99 3.02 1z9iA12 LYS 46 H 0.02 0.59 -0.16 -0.55 8.42 8.31 1z9iA12 LYS 46 HA 0.00 0.09 0.47 -0.75 4.32 4.12 1z9iA12 LYS 46 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 1z9iA12 LYS 46 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1z9iA12 LYS 46 HG2 -0.01 0.35 0.14 -0.04 1.46 1.89 1z9iA12 LYS 46 HG3 -0.04 -0.03 -0.11 -0.04 1.46 1.24 1z9iA12 LYS 46 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1z9iA12 LYS 46 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.53 1z9iA12 LYS 46 HE2 0.00 0.18 -0.16 -0.04 2.99 2.97 1z9iA12 LYS 46 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1z9iA12 ILE 47 H -0.05 0.27 -0.21 -0.55 8.25 7.71 1z9iA12 ILE 47 HA -0.06 0.06 0.44 -0.75 4.18 3.86 1z9iA12 ILE 47 HB -0.15 -0.01 0.04 -0.04 1.89 1.72 1z9iA12 ILE 47 HG12 -0.17 0.01 0.24 -0.04 1.49 1.52 1z9iA12 ILE 47 HG13 -0.18 0.05 -0.03 -0.04 1.21 1.01 1z9iA12 ILE 47 HG23 -0.16 0.05 0.11 -0.04 0.93 0.89 1z9iA12 ILE 47 HD13 -0.92 0.01 0.02 -0.04 0.88 -0.04 1z9iA12 LYS 48 H -0.02 0.57 -0.09 -0.55 8.42 8.33 1z9iA12 LYS 48 HA 0.00 0.04 0.30 -0.75 4.32 3.90 1z9iA12 LYS 48 HB2 0.05 -0.02 0.02 -0.04 1.87 1.87 1z9iA12 LYS 48 HB3 0.09 -0.00 0.11 -0.04 1.79 1.94 1z9iA12 LYS 48 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 1z9iA12 LYS 48 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1z9iA12 LYS 48 HD2 0.02 0.02 -0.28 -0.04 1.69 1.41 1z9iA12 LYS 48 HD3 0.04 -0.05 -0.10 -0.04 1.68 1.53 1z9iA12 LYS 48 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1z9iA12 LYS 48 HE3 0.03 0.03 0.00 -0.04 2.99 3.00 1z9iA12 VAL 49 H 0.00 0.21 -0.67 -0.55 8.24 7.23 1z9iA12 VAL 49 HA 0.01 0.08 0.54 -0.75 4.13 4.00 1z9iA12 VAL 49 HB 0.00 0.10 0.10 -0.04 2.12 2.28 1z9iA12 VAL 49 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 1z9iA12 VAL 49 HG23 0.01 -0.04 0.04 -0.04 0.95 0.92 1z9iA12 LEU 50 H -0.01 0.38 -0.09 -0.55 8.37 8.10 1z9iA12 LEU 50 HA -0.01 0.06 0.62 -0.75 4.35 4.26 1z9iA12 LEU 50 HB2 -0.03 0.02 0.19 -0.04 1.64 1.77 1z9iA12 LEU 50 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.57 1z9iA12 LEU 50 HG -0.01 0.13 0.07 -0.04 1.64 1.78 1z9iA12 LEU 50 HD13 -0.02 -0.06 -0.11 -0.04 0.93 0.70 1z9iA12 LEU 50 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1z9iA12 GLY 51 H -0.02 0.81 -0.09 -0.55 8.43 8.59 1z9iA12 GLY 51 HA2 -0.02 0.08 0.71 -0.51 4.01 4.28 1z9iA12 GLY 51 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.77 1z9iA12 SER 52 H -0.01 0.23 -0.79 -0.55 8.46 7.34 1z9iA12 SER 52 HA 0.00 0.08 0.35 -0.75 4.49 4.17 1z9iA12 SER 52 HB2 -0.00 0.20 0.07 -0.04 3.95 4.18 1z9iA12 SER 52 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.80 1z9iA12 GLY 53 H -0.00 0.03 -0.50 -0.55 8.43 7.41 1z9iA12 GLY 53 HA2 -0.00 0.01 0.09 -0.51 4.01 3.60 1z9iA12 GLY 53 HA3 -0.00 0.16 0.29 -0.51 4.01 3.95