============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 12 0.840 6.143 14.894 -14.962 -99.200 -91.000 PHE 16 1.000 8.531 10.869 -12.302 -99.200 -91.000 HIS 17 0.900 16.352 11.587 -11.768 -99.200 -91.000 PHE 20 1.000 12.304 12.672 -6.959 -99.200 -91.000 HIS 32 0.900 -12.108 3.801 -13.889 -99.200 -91.000 TRP 56 1.040 9.327 9.143 -20.174 -99.200 -91.000 TRP6 56 1.020 8.304 9.287 -18.091 -99.200 -91.000 PHE 64 1.000 8.139 0.267 -6.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ilpA13 ALA 2 HA 0.01 -0.05 0.12 -0.75 4.34 3.66 1ilpA13 ALA 2 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1ilpA13 LYS 3 H 0.01 0.06 -0.00 -0.55 8.42 7.93 1ilpA13 LYS 3 HA 0.01 0.19 0.88 -0.75 4.32 4.64 1ilpA13 LYS 3 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1ilpA13 LYS 3 HB3 0.00 0.00 0.05 -0.04 1.79 1.81 1ilpA13 LYS 3 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1ilpA13 LYS 3 HG3 0.00 0.11 -0.50 -0.04 1.46 1.03 1ilpA13 LYS 3 HD2 0.01 0.23 0.01 -0.04 1.69 1.90 1ilpA13 LYS 3 HD3 0.01 -0.21 0.16 -0.04 1.68 1.59 1ilpA13 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ilpA13 LYS 3 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1ilpA13 GLU 4 H 0.01 0.16 0.14 -0.55 8.60 8.36 1ilpA13 GLU 4 HA 0.01 0.16 0.79 -0.75 4.29 4.50 1ilpA13 GLU 4 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1ilpA13 GLU 4 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1ilpA13 GLU 4 HG2 0.01 0.26 -0.23 -0.04 2.34 2.34 1ilpA13 GLU 4 HG3 0.01 -0.12 -0.43 -0.04 2.34 1.76 1ilpA13 LEU 5 H 0.02 0.25 0.12 -0.55 8.37 8.21 1ilpA13 LEU 5 HA 0.04 0.11 0.91 -0.75 4.35 4.65 1ilpA13 LEU 5 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1ilpA13 LEU 5 HB3 0.10 -0.01 -0.00 -0.04 1.64 1.69 1ilpA13 LEU 5 HG 0.03 0.08 -0.48 -0.04 1.64 1.22 1ilpA13 LEU 5 HD13 0.03 0.05 -0.11 -0.04 0.93 0.86 1ilpA13 LEU 5 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1ilpA13 ARG 6 H 0.05 0.11 0.12 -0.55 8.46 8.19 1ilpA13 ARG 6 HA 0.02 0.13 0.79 -0.75 4.34 4.52 1ilpA13 ARG 6 HB2 0.04 0.09 -0.04 -0.04 1.90 1.94 1ilpA13 ARG 6 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 1ilpA13 ARG 6 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 1ilpA13 ARG 6 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 1ilpA13 ARG 6 HD2 0.01 0.04 -0.09 -0.04 3.22 3.13 1ilpA13 ARG 6 HD3 0.02 -0.10 -0.58 -0.04 3.22 2.51 1ilpA13 CYS 7 H -0.01 0.07 0.10 -0.55 8.50 8.11 1ilpA13 CYS 7 HA -0.21 0.01 0.11 -0.75 4.58 3.74 1ilpA13 CYS 7 HB2 -0.03 0.10 -0.02 -0.04 2.97 2.98 1ilpA13 CYS 7 HB3 -0.05 -0.12 -0.09 -0.04 2.97 2.67 1ilpA13 GLN 8 H 0.21 0.06 0.01 -0.55 8.47 8.20 1ilpA13 GLN 8 HA 0.11 0.13 0.33 -0.75 4.36 4.17 1ilpA13 GLN 8 HB2 0.21 -0.04 0.09 -0.04 2.15 2.37 1ilpA13 GLN 8 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 1ilpA13 GLN 8 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1ilpA13 GLN 8 HG3 0.02 0.00 -0.02 -0.04 2.39 2.36 1ilpA13 GLN 8 HE21 0.02 0.05 0.01 -0.04 6.97 7.00 1ilpA13 GLN 8 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1ilpA13 CYS 9 H 0.05 0.02 -0.19 -0.55 8.50 7.83 1ilpA13 CYS 9 HA 0.03 0.07 0.59 -0.75 4.58 4.51 1ilpA13 CYS 9 HB2 0.02 -0.05 0.03 -0.04 2.97 2.93 1ilpA13 CYS 9 HB3 0.02 0.09 -0.13 -0.04 2.97 2.92 1ilpA13 ILE 10 H 0.02 0.28 0.18 -0.55 8.25 8.18 1ilpA13 ILE 10 HA 0.02 0.07 0.38 -0.75 4.18 3.89 1ilpA13 ILE 10 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 1ilpA13 ILE 10 HG12 0.01 -0.02 0.05 -0.04 1.49 1.50 1ilpA13 ILE 10 HG13 0.02 0.19 0.14 -0.04 1.21 1.51 1ilpA13 ILE 10 HG23 0.01 0.00 0.02 -0.04 0.93 0.93 1ilpA13 ILE 10 HD13 0.01 -0.03 0.10 -0.04 0.88 0.92 1ilpA13 LYS 11 H 0.02 0.20 -0.05 -0.55 8.42 8.03 1ilpA13 LYS 11 HA 0.02 0.13 0.35 -0.75 4.32 4.07 1ilpA13 LYS 11 HB2 0.03 0.01 0.04 -0.04 1.87 1.92 1ilpA13 LYS 11 HB3 0.02 0.11 0.09 -0.04 1.79 1.96 1ilpA13 LYS 11 HG2 0.02 -0.02 -0.33 -0.04 1.46 1.08 1ilpA13 LYS 11 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 1ilpA13 LYS 11 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1ilpA13 LYS 11 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1ilpA13 LYS 11 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1ilpA13 LYS 11 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1ilpA13 THR 12 H 0.04 0.21 0.12 -0.55 8.28 8.11 1ilpA13 THR 12 HA 0.08 0.28 0.77 -0.75 4.39 4.77 1ilpA13 THR 12 HB 0.08 -0.07 -0.27 -0.04 4.32 4.01 1ilpA13 THR 12 HG23 0.03 0.01 -0.37 -0.04 1.22 0.85 1ilpA13 TYR 13 H 0.22 0.71 0.29 -0.55 8.29 8.96 1ilpA13 TYR 13 HA 0.02 0.11 0.69 -0.75 4.56 4.63 1ilpA13 TYR 13 HB2 -0.06 -0.01 0.15 -0.04 3.06 3.10 1ilpA13 TYR 13 HB3 0.07 -0.00 0.26 -0.04 2.98 3.26 1ilpA13 TYR 13 HD2 -0.11 -0.02 0.03 -0.04 7.15 7.01 1ilpA13 TYR 13 HE2 -0.24 0.03 -0.13 -0.04 6.85 6.47 1ilpA13 SER 14 H 0.00 0.40 0.04 -0.55 8.46 8.36 1ilpA13 SER 14 HA 0.25 0.02 0.42 -0.75 4.49 4.42 1ilpA13 SER 14 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 1ilpA13 SER 14 HB3 0.07 -0.01 0.15 -0.04 3.93 4.10 1ilpA13 LYS 15 H -0.27 0.59 -0.42 -0.55 8.42 7.76 1ilpA13 LYS 15 HA -0.32 0.13 0.67 -0.75 4.32 4.04 1ilpA13 LYS 15 HB2 -1.57 -0.06 -0.07 -0.04 1.87 0.12 1ilpA13 LYS 15 HB3 -0.46 0.10 -0.01 -0.04 1.79 1.37 1ilpA13 LYS 15 HG2 -0.23 0.05 0.02 -0.04 1.46 1.26 1ilpA13 LYS 15 HG3 -0.34 -0.07 -0.53 -0.04 1.46 0.48 1ilpA13 LYS 15 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 1ilpA13 LYS 15 HD3 -0.27 -0.05 -0.08 -0.04 1.68 1.24 1ilpA13 LYS 15 HE2 -0.10 0.03 -0.03 -0.04 2.99 2.85 1ilpA13 LYS 15 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.84 1ilpA13 PRO 16 HA -2.38 -0.01 0.44 -0.51 4.44 1.98 1ilpA13 PRO 16 HB2 -0.41 0.04 0.00 -0.04 2.28 1.87 1ilpA13 PRO 16 HB3 -0.56 0.01 0.09 -0.04 2.02 1.52 1ilpA13 PRO 16 HG2 -0.35 0.06 0.08 -0.04 2.03 1.78 1ilpA13 PRO 16 HG3 -1.01 -0.05 0.07 -0.04 2.03 1.00 1ilpA13 PRO 16 HD2 -0.40 0.14 0.20 -0.04 3.68 3.58 1ilpA13 PRO 16 HD3 -0.48 0.13 0.13 -0.04 3.65 3.38 1ilpA13 PHE 17 H -0.34 0.25 0.23 -0.55 8.34 7.93 1ilpA13 PHE 17 HA -0.20 0.07 0.28 -0.75 4.62 4.02 1ilpA13 PHE 17 HB2 0.11 -0.10 0.20 -0.04 3.15 3.31 1ilpA13 PHE 17 HB3 0.11 0.19 0.01 -0.04 3.06 3.33 1ilpA13 PHE 17 HD2 0.11 -0.02 -0.05 -0.04 7.28 7.28 1ilpA13 PHE 17 HE2 0.32 -0.03 -0.09 -0.04 7.38 7.53 1ilpA13 PHE 17 HZ 0.13 -0.03 -0.14 -0.04 7.32 7.24 1ilpA13 HIS 18 H 0.41 0.13 0.15 -0.55 8.41 8.54 1ilpA13 HIS 18 HA -0.04 0.18 0.48 -0.75 4.63 4.49 1ilpA13 HIS 18 HB2 0.06 -0.02 0.13 -0.04 3.26 3.38 1ilpA13 HIS 18 HB3 -0.10 -0.05 0.11 -0.04 3.20 3.12 1ilpA13 HIS 18 HD2 0.32 0.01 0.06 -0.04 6.97 7.31 1ilpA13 HIS 18 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1ilpA13 PRO 19 HA -0.07 0.13 0.54 -0.51 4.44 4.53 1ilpA13 PRO 19 HB2 0.06 0.09 0.04 -0.04 2.28 2.43 1ilpA13 PRO 19 HB3 0.02 0.07 0.21 -0.04 2.02 2.27 1ilpA13 PRO 19 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1ilpA13 PRO 19 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1ilpA13 PRO 19 HD2 0.09 0.07 0.26 -0.04 3.68 4.06 1ilpA13 PRO 19 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 1ilpA13 LYS 20 H -0.04 0.04 -0.19 -0.55 8.42 7.67 1ilpA13 LYS 20 HA -0.11 0.11 0.36 -0.75 4.32 3.93 1ilpA13 LYS 20 HB2 -0.27 0.02 0.08 -0.04 1.87 1.66 1ilpA13 LYS 20 HB3 -0.60 -0.11 0.03 -0.04 1.79 1.07 1ilpA13 LYS 20 HG2 -0.61 -0.01 -0.04 -0.04 1.46 0.76 1ilpA13 LYS 20 HG3 -0.82 0.02 -0.29 -0.04 1.46 0.32 1ilpA13 LYS 20 HD2 -0.17 0.06 -0.01 -0.04 1.69 1.53 1ilpA13 LYS 20 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 1ilpA13 LYS 20 HE2 -0.19 -0.02 -0.04 -0.04 2.99 2.71 1ilpA13 LYS 20 HE3 -0.17 -0.00 -0.08 -0.04 2.99 2.69 1ilpA13 PHE 21 H -0.10 0.09 -0.36 -0.55 8.34 7.42 1ilpA13 PHE 21 HA 0.05 0.07 0.25 -0.75 4.62 4.24 1ilpA13 PHE 21 HB2 0.19 0.09 -0.01 -0.04 3.15 3.39 1ilpA13 PHE 21 HB3 0.10 -0.14 0.14 -0.04 3.06 3.12 1ilpA13 PHE 21 HD2 0.17 0.09 0.02 -0.04 7.28 7.52 1ilpA13 PHE 21 HE2 0.17 -0.02 0.02 -0.04 7.38 7.50 1ilpA13 PHE 21 HZ 0.05 0.03 0.00 -0.04 7.32 7.36 1ilpA13 ILE 22 H 0.08 0.51 -0.55 -0.55 8.25 7.75 1ilpA13 ILE 22 HA 0.04 0.13 0.65 -0.75 4.18 4.25 1ilpA13 ILE 22 HB -0.03 0.15 0.12 -0.04 1.89 2.09 1ilpA13 ILE 22 HG12 0.04 -0.00 -0.06 -0.04 1.49 1.43 1ilpA13 ILE 22 HG13 -0.01 0.06 -0.06 -0.04 1.21 1.16 1ilpA13 ILE 22 HG23 -0.58 -0.03 -0.18 -0.04 0.93 0.10 1ilpA13 ILE 22 HD13 0.25 0.02 -0.24 -0.04 0.88 0.87 1ilpA13 LYS 23 H -0.01 0.11 0.22 -0.55 8.42 8.18 1ilpA13 LYS 23 HA 0.17 0.23 0.88 -0.75 4.32 4.85 1ilpA13 LYS 23 HB2 0.05 -0.01 -0.00 -0.04 1.87 1.86 1ilpA13 LYS 23 HB3 0.07 -0.00 -0.01 -0.04 1.79 1.81 1ilpA13 LYS 23 HG2 0.08 0.08 -0.42 -0.04 1.46 1.16 1ilpA13 LYS 23 HG3 0.06 -0.01 -0.10 -0.04 1.46 1.37 1ilpA13 LYS 23 HD2 0.06 -0.03 0.00 -0.04 1.69 1.69 1ilpA13 LYS 23 HD3 0.10 0.04 0.07 -0.04 1.68 1.84 1ilpA13 LYS 23 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 1ilpA13 LYS 23 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1ilpA13 GLU 24 H -0.08 0.01 0.20 -0.55 8.60 8.19 1ilpA13 GLU 24 HA 0.06 0.21 0.88 -0.75 4.29 4.69 1ilpA13 GLU 24 HB2 0.03 0.10 -0.05 -0.04 2.09 2.14 1ilpA13 GLU 24 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 1ilpA13 GLU 24 HG2 -0.01 -0.12 -0.35 -0.04 2.34 1.82 1ilpA13 GLU 24 HG3 0.02 0.08 -0.00 -0.04 2.34 2.41 1ilpA13 LEU 25 H 0.01 0.22 0.16 -0.55 8.37 8.21 1ilpA13 LEU 25 HA -0.15 0.16 1.00 -0.75 4.35 4.60 1ilpA13 LEU 25 HB2 -0.37 0.01 -0.03 -0.04 1.64 1.21 1ilpA13 LEU 25 HB3 0.10 0.01 0.02 -0.04 1.64 1.73 1ilpA13 LEU 25 HG -0.03 -0.00 0.11 -0.04 1.64 1.68 1ilpA13 LEU 25 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.73 1ilpA13 LEU 25 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.86 1ilpA13 ARG 26 H -0.02 0.62 0.32 -0.55 8.46 8.83 1ilpA13 ARG 26 HA 0.02 0.13 0.81 -0.75 4.34 4.54 1ilpA13 ARG 26 HB2 0.00 -0.05 -0.20 -0.04 1.90 1.61 1ilpA13 ARG 26 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.64 1ilpA13 ARG 26 HG2 0.01 0.00 -0.01 -0.04 1.67 1.64 1ilpA13 ARG 26 HG3 0.01 0.22 -0.20 -0.04 1.67 1.67 1ilpA13 ARG 26 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 1ilpA13 ARG 26 HD3 0.00 -0.05 -0.24 -0.04 3.22 2.88 1ilpA13 VAL 27 H 0.02 0.23 0.13 -0.55 8.24 8.07 1ilpA13 VAL 27 HA 0.02 0.20 1.09 -0.75 4.13 4.68 1ilpA13 VAL 27 HB 0.02 0.01 0.11 -0.04 2.12 2.23 1ilpA13 VAL 27 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1ilpA13 VAL 27 HG23 0.02 0.01 -0.23 -0.04 0.95 0.72 1ilpA13 ILE 28 H 0.03 0.60 0.27 -0.55 8.25 8.60 1ilpA13 ILE 28 HA 0.03 0.15 0.96 -0.75 4.18 4.56 1ilpA13 ILE 28 HB 0.07 -0.04 0.15 -0.04 1.89 2.02 1ilpA13 ILE 28 HG12 0.02 0.06 -0.06 -0.04 1.49 1.48 1ilpA13 ILE 28 HG13 0.03 -0.09 -0.40 -0.04 1.21 0.71 1ilpA13 ILE 28 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 1ilpA13 ILE 28 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1ilpA13 GLU 29 H 0.03 0.15 0.12 -0.55 8.60 8.35 1ilpA13 GLU 29 HA 0.01 -0.01 0.59 -0.75 4.29 4.14 1ilpA13 GLU 29 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1ilpA13 GLU 29 HB3 0.02 0.03 0.07 -0.04 1.99 2.08 1ilpA13 GLU 29 HG2 0.01 0.23 -0.04 -0.04 2.34 2.50 1ilpA13 GLU 29 HG3 0.01 -0.14 0.14 -0.04 2.34 2.31 1ilpA13 SER 30 H 0.00 0.00 0.19 -0.55 8.46 8.11 1ilpA13 SER 30 HA -0.04 -0.19 0.39 -0.75 4.49 3.90 1ilpA13 SER 30 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1ilpA13 SER 30 HB3 -0.02 -0.06 -0.21 -0.04 3.93 3.60 1ilpA13 GLY 31 H -0.03 0.02 0.42 -0.55 8.43 8.29 1ilpA13 GLY 31 HA2 0.08 0.24 0.89 -0.51 4.01 4.71 1ilpA13 GLY 31 HA3 0.26 -0.03 0.41 -0.51 4.01 4.14 1ilpA13 PRO 32 HA 0.05 0.12 0.32 -0.51 4.44 4.43 1ilpA13 PRO 32 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1ilpA13 PRO 32 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1ilpA13 PRO 32 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1ilpA13 PRO 32 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1ilpA13 PRO 32 HD2 0.10 0.08 0.19 -0.04 3.68 4.02 1ilpA13 PRO 32 HD3 0.07 0.19 0.22 -0.04 3.65 4.08 1ilpA13 HIS 33 H 0.43 -0.18 -1.02 -0.55 8.41 7.10 1ilpA13 HIS 33 HA 0.00 0.21 0.65 -0.75 4.63 4.74 1ilpA13 HIS 33 HB2 0.00 0.25 -0.22 -0.04 3.26 3.25 1ilpA13 HIS 33 HB3 0.00 -0.02 -0.18 -0.04 3.20 2.95 1ilpA13 HIS 33 HD2 0.00 0.17 -0.12 -0.04 6.97 6.98 1ilpA13 HIS 33 HE1 0.00 0.16 0.01 -0.04 7.75 7.87 1ilpA13 CYS 34 H -0.26 0.03 -0.11 -0.55 8.50 7.62 1ilpA13 CYS 34 HA -0.23 0.19 0.80 -0.75 4.58 4.59 1ilpA13 CYS 34 HB2 -1.10 -0.06 -0.16 -0.04 2.97 1.61 1ilpA13 CYS 34 HB3 -0.35 -0.00 0.03 -0.04 2.97 2.61 1ilpA13 ALA 35 H -0.09 0.19 0.06 -0.55 8.40 8.02 1ilpA13 ALA 35 HA -0.04 0.24 0.71 -0.75 4.34 4.50 1ilpA13 ALA 35 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1ilpA13 ASN 36 H -0.07 -0.00 -0.54 -0.55 8.53 7.36 1ilpA13 ASN 36 HA -0.02 0.22 0.75 -0.75 4.76 4.96 1ilpA13 ASN 36 HB2 -0.04 0.02 0.00 -0.04 2.88 2.82 1ilpA13 ASN 36 HB3 -0.03 -0.05 0.20 -0.04 2.79 2.87 1ilpA13 ASN 36 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1ilpA13 ASN 36 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 1ilpA13 THR 37 H -0.02 0.20 0.16 -0.55 8.28 8.07 1ilpA13 THR 37 HA -0.01 0.25 0.93 -0.75 4.39 4.81 1ilpA13 THR 37 HB -0.01 -0.02 0.04 -0.04 4.32 4.28 1ilpA13 THR 37 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 1ilpA13 GLU 38 H 0.01 0.60 0.23 -0.55 8.60 8.88 1ilpA13 GLU 38 HA -0.00 0.14 0.92 -0.75 4.29 4.59 1ilpA13 GLU 38 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 1ilpA13 GLU 38 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1ilpA13 GLU 38 HG2 -0.02 0.17 -0.59 -0.04 2.34 1.86 1ilpA13 GLU 38 HG3 -0.01 0.05 -0.29 -0.04 2.34 2.05 1ilpA13 ILE 39 H -0.00 0.25 0.23 -0.55 8.25 8.17 1ilpA13 ILE 39 HA 0.01 0.16 0.92 -0.75 4.18 4.52 1ilpA13 ILE 39 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 1ilpA13 ILE 39 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.46 1ilpA13 ILE 39 HG13 -0.02 -0.07 -0.11 -0.04 1.21 0.98 1ilpA13 ILE 39 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1ilpA13 ILE 39 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 1ilpA13 ILE 40 H 0.01 0.72 0.48 -0.55 8.25 8.91 1ilpA13 ILE 40 HA 0.03 0.11 0.96 -0.75 4.18 4.53 1ilpA13 ILE 40 HB 0.02 0.07 0.07 -0.04 1.89 2.00 1ilpA13 ILE 40 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 1ilpA13 ILE 40 HG13 0.03 -0.08 -0.60 -0.04 1.21 0.51 1ilpA13 ILE 40 HG23 0.01 0.01 -0.08 -0.04 0.93 0.84 1ilpA13 ILE 40 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 1ilpA13 VAL 41 H 0.03 0.65 0.34 -0.55 8.24 8.70 1ilpA13 VAL 41 HA -0.04 0.16 0.86 -0.75 4.13 4.35 1ilpA13 VAL 41 HB -0.03 0.13 0.09 -0.04 2.12 2.27 1ilpA13 VAL 41 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 1ilpA13 VAL 41 HG23 0.15 -0.03 -0.19 -0.04 0.95 0.84 1ilpA13 LYS 42 H -0.04 0.51 0.28 -0.55 8.42 8.62 1ilpA13 LYS 42 HA 0.00 0.12 0.93 -0.75 4.32 4.62 1ilpA13 LYS 42 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.90 1ilpA13 LYS 42 HB3 -0.00 -0.13 0.10 -0.04 1.79 1.72 1ilpA13 LYS 42 HG2 0.01 0.10 -0.05 -0.04 1.46 1.48 1ilpA13 LYS 42 HG3 0.00 0.18 0.14 -0.04 1.46 1.74 1ilpA13 LYS 42 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 1ilpA13 LYS 42 HD3 0.01 0.06 0.00 -0.04 1.68 1.71 1ilpA13 LYS 42 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1ilpA13 LYS 42 HE3 0.00 0.10 0.03 -0.04 2.99 3.08 1ilpA13 LEU 43 H 0.00 0.73 0.16 -0.55 8.37 8.72 1ilpA13 LEU 43 HA 0.05 0.17 0.61 -0.75 4.35 4.43 1ilpA13 LEU 43 HB2 -0.03 0.02 -0.34 -0.04 1.64 1.25 1ilpA13 LEU 43 HB3 -0.02 -0.14 -0.25 -0.04 1.64 1.19 1ilpA13 LEU 43 HG -0.05 -0.21 -0.08 -0.04 1.64 1.26 1ilpA13 LEU 43 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.80 1ilpA13 LEU 43 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 1ilpA13 SER 44 H 0.11 0.30 0.20 -0.55 8.46 8.51 1ilpA13 SER 44 HA 0.08 0.11 0.38 -0.75 4.49 4.31 1ilpA13 SER 44 HB2 0.17 -0.12 0.13 -0.04 3.95 4.08 1ilpA13 SER 44 HB3 0.13 0.03 -0.01 -0.04 3.93 4.04 1ilpA13 ASP 45 H 0.01 0.01 -0.22 -0.55 8.40 7.65 1ilpA13 ASP 45 HA 0.01 0.11 0.39 -0.75 4.63 4.39 1ilpA13 ASP 45 HB2 -0.02 0.05 0.06 -0.04 2.71 2.77 1ilpA13 ASP 45 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1ilpA13 GLY 46 H 0.00 0.19 -0.40 -0.55 8.43 7.68 1ilpA13 GLY 46 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 1ilpA13 GLY 46 HA3 0.00 0.12 0.76 -0.51 4.01 4.37 1ilpA13 ARG 47 H -0.02 -0.04 -0.06 -0.55 8.46 7.79 1ilpA13 ARG 47 HA -0.01 0.16 0.53 -0.75 4.34 4.27 1ilpA13 ARG 47 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.92 1ilpA13 ARG 47 HB3 -0.03 -0.01 0.23 -0.04 1.80 1.96 1ilpA13 ARG 47 HG2 -0.02 0.06 0.00 -0.04 1.67 1.67 1ilpA13 ARG 47 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.53 1ilpA13 ARG 47 HD2 -0.04 0.02 0.04 -0.04 3.22 3.20 1ilpA13 ARG 47 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 1ilpA13 GLU 48 H -0.03 0.24 0.24 -0.55 8.60 8.50 1ilpA13 GLU 48 HA -0.01 0.08 0.87 -0.75 4.29 4.48 1ilpA13 GLU 48 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.98 1ilpA13 GLU 48 HB3 -0.00 0.08 0.13 -0.04 1.99 2.16 1ilpA13 GLU 48 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 1ilpA13 GLU 48 HG3 -0.01 -0.02 -0.31 -0.04 2.34 1.96 1ilpA13 LEU 49 H 0.00 0.75 0.40 -0.55 8.37 8.97 1ilpA13 LEU 49 HA -0.04 0.13 0.74 -0.75 4.35 4.43 1ilpA13 LEU 49 HB2 -0.04 -0.01 -0.17 -0.04 1.64 1.39 1ilpA13 LEU 49 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.52 1ilpA13 LEU 49 HG -0.14 -0.05 0.13 -0.04 1.64 1.54 1ilpA13 LEU 49 HD13 -0.30 0.05 -0.04 -0.04 0.93 0.60 1ilpA13 LEU 49 HD23 -0.58 0.00 -0.05 -0.04 0.89 0.22 1ilpA13 CYS 50 H 0.04 0.20 0.21 -0.55 8.50 8.40 1ilpA13 CYS 50 HA 0.05 0.19 1.00 -0.75 4.58 5.06 1ilpA13 CYS 50 HB2 0.04 0.04 0.25 -0.04 2.97 3.26 1ilpA13 CYS 50 HB3 0.05 0.04 0.07 -0.04 2.97 3.08 1ilpA13 LEU 51 H 0.06 0.54 0.16 -0.55 8.37 8.59 1ilpA13 LEU 51 HA 0.17 0.11 0.80 -0.75 4.35 4.67 1ilpA13 LEU 51 HB2 0.01 -0.01 -0.11 -0.04 1.64 1.49 1ilpA13 LEU 51 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1ilpA13 LEU 51 HG 0.14 -0.03 -0.29 -0.04 1.64 1.42 1ilpA13 LEU 51 HD13 0.17 0.02 -0.16 -0.04 0.93 0.92 1ilpA13 LEU 51 HD23 0.48 0.03 -0.30 -0.04 0.89 1.06 1ilpA13 ASP 52 H -0.05 0.19 0.05 -0.55 8.40 8.05 1ilpA13 ASP 52 HA -0.04 0.29 0.87 -0.75 4.63 5.00 1ilpA13 ASP 52 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 1ilpA13 ASP 52 HB3 -0.07 -0.06 0.15 -0.04 2.70 2.68 1ilpA13 PRO 53 HA -0.16 0.06 0.28 -0.51 4.44 4.11 1ilpA13 PRO 53 HB2 -0.06 0.07 -0.03 -0.04 2.28 2.21 1ilpA13 PRO 53 HB3 -0.07 0.04 0.05 -0.04 2.02 2.01 1ilpA13 PRO 53 HG2 -0.04 0.10 0.02 -0.04 2.03 2.08 1ilpA13 PRO 53 HG3 -0.04 0.00 -0.00 -0.04 2.03 1.95 1ilpA13 PRO 53 HD2 -0.04 0.13 0.25 -0.04 3.68 3.98 1ilpA13 PRO 53 HD3 -0.04 0.26 0.21 -0.04 3.65 4.04 1ilpA13 LYS 54 H -0.10 -0.08 -1.14 -0.55 8.42 6.54 1ilpA13 LYS 54 HA -0.07 0.13 0.44 -0.75 4.32 4.07 1ilpA13 LYS 54 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.79 1ilpA13 LYS 54 HB3 -0.05 -0.01 -0.06 -0.04 1.79 1.64 1ilpA13 LYS 54 HG2 -0.03 -0.01 0.08 -0.04 1.46 1.46 1ilpA13 LYS 54 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1ilpA13 LYS 54 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1ilpA13 LYS 54 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1ilpA13 LYS 54 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1ilpA13 LYS 54 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1ilpA13 GLU 55 H -0.25 0.51 -0.21 -0.55 8.60 8.10 1ilpA13 GLU 55 HA -0.12 0.18 0.82 -0.75 4.29 4.41 1ilpA13 GLU 55 HB2 -1.05 -0.02 0.08 -0.04 2.09 1.06 1ilpA13 GLU 55 HB3 -0.53 -0.07 0.03 -0.04 1.99 1.38 1ilpA13 GLU 55 HG2 -0.07 -0.02 -0.26 -0.04 2.34 1.96 1ilpA13 GLU 55 HG3 -0.10 -0.01 0.02 -0.04 2.34 2.21 1ilpA13 ASN 56 H -0.06 0.23 0.17 -0.55 8.53 8.31 1ilpA13 ASN 56 HA -0.09 0.16 0.41 -0.75 4.76 4.49 1ilpA13 ASN 56 HB2 0.04 -0.01 0.18 -0.04 2.88 3.05 1ilpA13 ASN 56 HB3 0.04 0.03 -0.02 -0.04 2.79 2.79 1ilpA13 ASN 56 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 1ilpA13 ASN 56 HD22 0.00 0.04 0.01 -0.04 7.74 7.76 1ilpA13 TRP 57 H 0.06 0.13 -0.08 -0.55 7.97 7.54 1ilpA13 TRP 57 HA -0.00 0.10 0.41 -0.75 4.62 4.37 1ilpA13 TRP 57 HB2 -0.01 0.04 0.11 -0.04 3.23 3.33 1ilpA13 TRP 57 HB3 -0.00 0.05 0.11 -0.04 3.23 3.35 1ilpA13 TRP 57 HD1 -0.00 0.02 0.03 -0.04 7.22 7.22 1ilpA13 TRP 57 HE1 -0.02 0.07 -0.15 -0.04 10.20 10.07 1ilpA13 TRP 57 HE3 0.01 -0.04 -0.36 -0.04 7.59 7.16 1ilpA13 TRP 57 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.40 1ilpA13 TRP 57 HZ3 0.18 0.01 -0.09 -0.04 7.13 7.19 1ilpA13 TRP 57 HH2 0.41 0.08 0.02 -0.04 7.19 7.67 1ilpA13 VAL 58 H -0.94 0.17 -0.74 -0.55 8.24 6.19 1ilpA13 VAL 58 HA -0.43 0.08 0.47 -0.75 4.13 3.49 1ilpA13 VAL 58 HB -0.69 0.29 0.07 -0.04 2.12 1.74 1ilpA13 VAL 58 HG13 -0.23 -0.03 -0.34 -0.04 0.97 0.33 1ilpA13 VAL 58 HG23 -1.63 -0.04 -0.05 -0.04 0.95 -0.81 1ilpA13 GLN 59 H -0.23 0.36 -0.11 -0.55 8.47 7.94 1ilpA13 GLN 59 HA -0.07 0.05 0.40 -0.75 4.36 3.99 1ilpA13 GLN 59 HB2 -0.10 0.08 0.13 -0.04 2.15 2.22 1ilpA13 GLN 59 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 1ilpA13 GLN 59 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.39 1ilpA13 GLN 59 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.36 1ilpA13 GLN 59 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1ilpA13 GLN 59 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 1ilpA13 ARG 60 H -0.02 0.18 -0.68 -0.55 8.46 7.39 1ilpA13 ARG 60 HA 0.02 0.14 0.60 -0.75 4.34 4.35 1ilpA13 ARG 60 HB2 0.07 0.08 0.11 -0.04 1.90 2.12 1ilpA13 ARG 60 HB3 0.09 0.02 0.07 -0.04 1.80 1.94 1ilpA13 ARG 60 HG2 0.04 -0.01 -0.00 -0.04 1.67 1.65 1ilpA13 ARG 60 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 1ilpA13 ARG 60 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.19 1ilpA13 ARG 60 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.22 1ilpA13 VAL 61 H 0.11 0.58 0.13 -0.55 8.24 8.50 1ilpA13 VAL 61 HA 0.05 0.02 0.40 -0.75 4.13 3.85 1ilpA13 VAL 61 HB -0.04 -0.04 0.02 -0.04 2.12 2.01 1ilpA13 VAL 61 HG13 0.12 0.05 0.17 -0.04 0.97 1.27 1ilpA13 VAL 61 HG23 0.13 -0.01 0.01 -0.04 0.95 1.05 1ilpA13 VAL 62 H 0.02 0.35 -0.46 -0.55 8.24 7.60 1ilpA13 VAL 62 HA 0.07 0.06 0.47 -0.75 4.13 3.98 1ilpA13 VAL 62 HB -0.00 0.11 0.06 -0.04 2.12 2.24 1ilpA13 VAL 62 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 1ilpA13 VAL 62 HG23 -0.01 -0.04 -0.04 -0.04 0.95 0.82 1ilpA13 GLU 63 H 0.03 0.23 -0.41 -0.55 8.60 7.91 1ilpA13 GLU 63 HA 0.04 -0.00 0.42 -0.75 4.29 3.99 1ilpA13 GLU 63 HB2 0.01 0.14 0.24 -0.04 2.09 2.45 1ilpA13 GLU 63 HB3 0.02 0.06 0.29 -0.04 1.99 2.32 1ilpA13 GLU 63 HG2 0.01 -0.02 -0.20 -0.04 2.34 2.10 1ilpA13 GLU 63 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1ilpA13 LYS 64 H 0.05 0.63 -0.22 -0.55 8.42 8.33 1ilpA13 LYS 64 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1ilpA13 LYS 64 HB2 0.05 0.10 0.13 -0.04 1.87 2.11 1ilpA13 LYS 64 HB3 0.05 0.00 -0.06 -0.04 1.79 1.74 1ilpA13 LYS 64 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1ilpA13 LYS 64 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 1ilpA13 LYS 64 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1ilpA13 LYS 64 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1ilpA13 LYS 64 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1ilpA13 LYS 64 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1ilpA13 PHE 65 H 0.18 0.37 -0.30 -0.55 8.34 8.03 1ilpA13 PHE 65 HA 0.00 0.05 0.37 -0.75 4.62 4.29 1ilpA13 PHE 65 HB2 0.01 0.04 0.13 -0.04 3.15 3.29 1ilpA13 PHE 65 HB3 0.01 0.15 0.15 -0.04 3.06 3.33 1ilpA13 PHE 65 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 1ilpA13 PHE 65 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 1ilpA13 PHE 65 HZ 0.02 0.11 -0.12 -0.04 7.32 7.28 1ilpA13 LEU 66 H 0.11 0.45 -0.26 -0.55 8.37 8.12 1ilpA13 LEU 66 HA -0.18 0.03 0.43 -0.75 4.35 3.88 1ilpA13 LEU 66 HB2 0.03 0.14 0.19 -0.04 1.64 1.95 1ilpA13 LEU 66 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1ilpA13 LEU 66 HG 0.15 -0.03 -0.00 -0.04 1.64 1.72 1ilpA13 LEU 66 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 1ilpA13 LEU 66 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1ilpA13 LYS 67 H -0.03 0.56 -0.07 -0.55 8.42 8.33 1ilpA13 LYS 67 HA -0.05 0.02 0.45 -0.75 4.32 3.98 1ilpA13 LYS 67 HB2 -0.01 0.11 0.14 -0.04 1.87 2.06 1ilpA13 LYS 67 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 1ilpA13 LYS 67 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.48 1ilpA13 LYS 67 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.43 1ilpA13 LYS 67 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.61 1ilpA13 LYS 67 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1ilpA13 LYS 67 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1ilpA13 LYS 67 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1ilpA13 ARG 68 H -0.11 0.51 -0.39 -0.55 8.46 7.91 1ilpA13 ARG 68 HA -0.07 0.05 0.59 -0.75 4.34 4.16 1ilpA13 ARG 68 HB2 -0.04 -0.03 0.04 -0.04 1.90 1.83 1ilpA13 ARG 68 HB3 -0.14 0.09 0.16 -0.04 1.80 1.87 1ilpA13 ARG 68 HG2 -0.07 0.04 -0.14 -0.04 1.67 1.46 1ilpA13 ARG 68 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.54 1ilpA13 ARG 68 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1ilpA13 ARG 68 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1ilpA13 ALA 69 H -0.38 0.72 0.08 -0.55 8.40 8.27 1ilpA13 ALA 69 HA -0.20 0.05 0.46 -0.75 4.34 3.89 1ilpA13 ALA 69 HB3 -0.53 0.05 0.10 -0.04 1.41 1.00 1ilpA13 GLU 70 H -0.15 0.29 -0.48 -0.55 8.60 7.72 1ilpA13 GLU 70 HA -0.07 0.08 0.56 -0.75 4.29 4.11 1ilpA13 GLU 70 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 1ilpA13 GLU 70 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 1ilpA13 GLU 70 HG2 -0.03 0.00 -0.20 -0.04 2.34 2.07 1ilpA13 GLU 70 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1ilpA13 ASN 71 H -0.07 0.32 -0.20 -0.55 8.53 8.04 1ilpA13 ASN 71 HA -0.03 0.02 0.45 -0.75 4.76 4.44 1ilpA13 ASN 71 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 1ilpA13 ASN 71 HB3 -0.04 0.10 0.20 -0.04 2.79 3.00 1ilpA13 ASN 71 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 1ilpA13 ASN 71 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.66 1ilpA13 SER 72 H -0.06 0.32 -0.52 -0.55 8.46 7.65 1ilpA13 SER 72 HA -0.03 -0.01 0.18 -0.75 4.49 3.88 1ilpA13 SER 72 HB2 -0.06 0.20 0.11 -0.04 3.95 4.15 1ilpA13 SER 72 HB3 -0.04 0.03 0.04 -0.04 3.93 3.91