============================================================================= 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 5.741 15.358 -14.552 -99.200 -91.000 PHE 16 1.000 8.655 10.039 -12.636 -99.200 -91.000 HIS 17 0.900 16.666 11.655 -11.516 -99.200 -91.000 PHE 20 1.000 13.296 12.152 -5.549 -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 ============================================================================= 1ilpA19 ALA 2 HA 0.01 -0.05 0.12 -0.75 4.34 3.66 1ilpA19 ALA 2 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1ilpA19 LYS 3 H 0.01 0.06 -0.00 -0.55 8.42 7.93 1ilpA19 LYS 3 HA 0.01 0.19 0.88 -0.75 4.32 4.64 1ilpA19 LYS 3 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1ilpA19 LYS 3 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1ilpA19 LYS 3 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1ilpA19 LYS 3 HG3 0.01 0.11 -0.50 -0.04 1.46 1.03 1ilpA19 LYS 3 HD2 0.01 0.23 0.01 -0.04 1.69 1.90 1ilpA19 LYS 3 HD3 0.01 -0.21 0.16 -0.04 1.68 1.59 1ilpA19 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ilpA19 LYS 3 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1ilpA19 GLU 4 H 0.01 0.16 0.14 -0.55 8.60 8.36 1ilpA19 GLU 4 HA 0.01 0.16 0.79 -0.75 4.29 4.50 1ilpA19 GLU 4 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1ilpA19 GLU 4 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1ilpA19 GLU 4 HG2 0.01 0.26 -0.22 -0.04 2.34 2.34 1ilpA19 GLU 4 HG3 0.01 -0.12 -0.43 -0.04 2.34 1.76 1ilpA19 LEU 5 H 0.02 0.25 0.12 -0.55 8.37 8.21 1ilpA19 LEU 5 HA 0.04 0.11 0.91 -0.75 4.35 4.65 1ilpA19 LEU 5 HB2 0.05 0.09 0.14 -0.04 1.64 1.89 1ilpA19 LEU 5 HB3 0.10 -0.01 0.00 -0.04 1.64 1.69 1ilpA19 LEU 5 HG 0.03 0.08 -0.48 -0.04 1.64 1.22 1ilpA19 LEU 5 HD13 0.03 0.05 -0.11 -0.04 0.93 0.86 1ilpA19 LEU 5 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1ilpA19 ARG 6 H 0.05 0.11 0.12 -0.55 8.46 8.19 1ilpA19 ARG 6 HA 0.02 0.13 0.79 -0.75 4.34 4.53 1ilpA19 ARG 6 HB2 0.04 0.08 -0.05 -0.04 1.90 1.94 1ilpA19 ARG 6 HB3 0.02 -0.01 0.07 -0.04 1.80 1.85 1ilpA19 ARG 6 HG2 0.03 -0.03 0.03 -0.04 1.67 1.65 1ilpA19 ARG 6 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 1ilpA19 ARG 6 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1ilpA19 ARG 6 HD3 0.02 -0.10 -0.58 -0.04 3.22 2.51 1ilpA19 CYS 7 H -0.01 0.07 0.11 -0.55 8.50 8.12 1ilpA19 CYS 7 HA -0.21 0.01 0.12 -0.75 4.58 3.74 1ilpA19 CYS 7 HB2 -0.02 0.12 0.02 -0.04 2.97 3.05 1ilpA19 CYS 7 HB3 -0.05 -0.14 -0.06 -0.04 2.97 2.68 1ilpA19 GLN 8 H 0.21 0.07 0.02 -0.55 8.47 8.21 1ilpA19 GLN 8 HA 0.11 0.13 0.28 -0.75 4.36 4.13 1ilpA19 GLN 8 HB2 0.20 0.03 0.06 -0.04 2.15 2.39 1ilpA19 GLN 8 HB3 0.13 -0.06 0.04 -0.04 2.02 2.09 1ilpA19 GLN 8 HG2 0.04 -0.00 -0.08 -0.04 2.40 2.32 1ilpA19 GLN 8 HG3 0.04 -0.02 -0.23 -0.04 2.39 2.13 1ilpA19 GLN 8 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 1ilpA19 GLN 8 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1ilpA19 CYS 9 H 0.05 0.01 -0.22 -0.55 8.50 7.79 1ilpA19 CYS 9 HA 0.04 0.04 0.49 -0.75 4.58 4.40 1ilpA19 CYS 9 HB2 0.03 -0.01 -0.02 -0.04 2.97 2.93 1ilpA19 CYS 9 HB3 0.02 -0.02 0.01 -0.04 2.97 2.95 1ilpA19 ILE 10 H 0.03 0.20 0.16 -0.55 8.25 8.09 1ilpA19 ILE 10 HA 0.02 0.11 0.50 -0.75 4.18 4.05 1ilpA19 ILE 10 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1ilpA19 ILE 10 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 1ilpA19 ILE 10 HG13 0.02 0.01 0.02 -0.04 1.21 1.21 1ilpA19 ILE 10 HG23 0.02 0.04 0.02 -0.04 0.93 0.97 1ilpA19 ILE 10 HD13 0.02 -0.01 0.12 -0.04 0.88 0.98 1ilpA19 LYS 11 H 0.04 0.19 0.03 -0.55 8.42 8.12 1ilpA19 LYS 11 HA 0.03 0.10 0.23 -0.75 4.32 3.93 1ilpA19 LYS 11 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 1ilpA19 LYS 11 HB3 0.03 0.12 0.16 -0.04 1.79 2.06 1ilpA19 LYS 11 HG2 0.03 0.00 -0.44 -0.04 1.46 1.01 1ilpA19 LYS 11 HG3 0.04 -0.04 -0.12 -0.04 1.46 1.30 1ilpA19 LYS 11 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.60 1ilpA19 LYS 11 HD3 0.05 0.01 -0.07 -0.04 1.68 1.62 1ilpA19 LYS 11 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 1ilpA19 LYS 11 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1ilpA19 THR 12 H 0.06 0.16 0.10 -0.55 8.28 8.06 1ilpA19 THR 12 HA 0.11 0.24 0.56 -0.75 4.39 4.54 1ilpA19 THR 12 HB 0.10 -0.02 -0.21 -0.04 4.32 4.15 1ilpA19 THR 12 HG23 0.04 0.01 -0.29 -0.04 1.22 0.94 1ilpA19 TYR 13 H 0.27 0.65 0.27 -0.55 8.29 8.93 1ilpA19 TYR 13 HA 0.10 0.08 0.83 -0.75 4.56 4.82 1ilpA19 TYR 13 HB2 0.07 0.00 0.11 -0.04 3.06 3.20 1ilpA19 TYR 13 HB3 0.20 0.04 0.19 -0.04 2.98 3.37 1ilpA19 TYR 13 HD2 0.20 0.01 -0.00 -0.04 7.15 7.32 1ilpA19 TYR 13 HE2 0.07 0.06 -0.06 -0.04 6.85 6.88 1ilpA19 SER 14 H -0.06 0.25 0.09 -0.55 8.46 8.20 1ilpA19 SER 14 HA 0.31 0.02 0.31 -0.75 4.49 4.38 1ilpA19 SER 14 HB2 0.08 -0.00 0.07 -0.04 3.95 4.05 1ilpA19 SER 14 HB3 0.06 0.01 0.03 -0.04 3.93 3.99 1ilpA19 LYS 15 H -0.78 0.01 -0.26 -0.55 8.42 6.83 1ilpA19 LYS 15 HA -0.37 0.09 0.52 -0.75 4.32 3.81 1ilpA19 LYS 15 HB2 -0.91 -0.03 0.06 -0.04 1.87 0.95 1ilpA19 LYS 15 HB3 -0.27 0.11 0.04 -0.04 1.79 1.62 1ilpA19 LYS 15 HG2 -0.21 0.03 0.00 -0.04 1.46 1.25 1ilpA19 LYS 15 HG3 -0.37 -0.12 0.00 -0.04 1.46 0.93 1ilpA19 LYS 15 HD2 -0.10 -0.00 0.01 -0.04 1.69 1.56 1ilpA19 LYS 15 HD3 -0.18 -0.02 0.02 -0.04 1.68 1.46 1ilpA19 LYS 15 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 1ilpA19 LYS 15 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 1ilpA19 PRO 16 HA -2.47 0.02 0.41 -0.51 4.44 1.88 1ilpA19 PRO 16 HB2 -0.51 0.02 -0.02 -0.04 2.28 1.73 1ilpA19 PRO 16 HB3 -0.76 -0.01 0.11 -0.04 2.02 1.33 1ilpA19 PRO 16 HG2 -0.50 0.03 0.09 -0.04 2.03 1.62 1ilpA19 PRO 16 HG3 -1.60 -0.03 0.10 -0.04 2.03 0.47 1ilpA19 PRO 16 HD2 -0.45 0.08 0.22 -0.04 3.68 3.49 1ilpA19 PRO 16 HD3 -0.64 0.25 0.31 -0.04 3.65 3.52 1ilpA19 PHE 17 H -0.77 0.22 0.18 -0.55 8.34 7.43 1ilpA19 PHE 17 HA -0.07 0.09 0.37 -0.75 4.62 4.25 1ilpA19 PHE 17 HB2 0.11 -0.09 0.12 -0.04 3.15 3.25 1ilpA19 PHE 17 HB3 0.07 0.19 -0.08 -0.04 3.06 3.21 1ilpA19 PHE 17 HD2 0.21 0.22 -0.35 -0.04 7.28 7.32 1ilpA19 PHE 17 HE2 0.35 0.02 -0.17 -0.04 7.38 7.54 1ilpA19 PHE 17 HZ 0.23 -0.02 -0.14 -0.04 7.32 7.34 1ilpA19 HIS 18 H 0.59 0.16 0.13 -0.55 8.41 8.75 1ilpA19 HIS 18 HA 0.14 0.19 0.58 -0.75 4.63 4.78 1ilpA19 HIS 18 HB2 0.45 -0.02 0.17 -0.04 3.26 3.82 1ilpA19 HIS 18 HB3 0.18 -0.00 0.08 -0.04 3.20 3.41 1ilpA19 HIS 18 HD2 0.17 -0.01 0.06 -0.04 6.97 7.14 1ilpA19 HIS 18 HE1 0.05 0.03 -0.02 -0.04 7.75 7.77 1ilpA19 PRO 19 HA 0.33 0.08 0.32 -0.51 4.44 4.67 1ilpA19 PRO 19 HB2 0.19 0.08 0.06 -0.04 2.28 2.57 1ilpA19 PRO 19 HB3 0.17 0.06 0.18 -0.04 2.02 2.39 1ilpA19 PRO 19 HG2 0.12 0.06 0.01 -0.04 2.03 2.18 1ilpA19 PRO 19 HG3 0.10 0.04 0.10 -0.04 2.03 2.23 1ilpA19 PRO 19 HD2 0.16 0.08 0.25 -0.04 3.68 4.12 1ilpA19 PRO 19 HD3 0.08 0.20 0.30 -0.04 3.65 4.19 1ilpA19 LYS 20 H 0.18 0.01 -0.51 -0.55 8.42 7.54 1ilpA19 LYS 20 HA -0.03 0.11 0.35 -0.75 4.32 4.01 1ilpA19 LYS 20 HB2 -0.51 -0.07 0.02 -0.04 1.87 1.27 1ilpA19 LYS 20 HB3 -0.43 0.07 -0.03 -0.04 1.79 1.36 1ilpA19 LYS 20 HG2 0.06 -0.06 0.02 -0.04 1.46 1.43 1ilpA19 LYS 20 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 1ilpA19 LYS 20 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1ilpA19 LYS 20 HD3 -0.14 0.02 -0.00 -0.04 1.68 1.52 1ilpA19 LYS 20 HE2 -0.07 0.05 0.02 -0.04 2.99 2.95 1ilpA19 LYS 20 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ilpA19 PHE 21 H 0.16 0.16 -0.22 -0.55 8.34 7.89 1ilpA19 PHE 21 HA 0.03 0.12 0.32 -0.75 4.62 4.34 1ilpA19 PHE 21 HB2 0.02 0.08 0.04 -0.04 3.15 3.25 1ilpA19 PHE 21 HB3 -0.02 -0.16 0.14 -0.04 3.06 2.97 1ilpA19 PHE 21 HD2 0.07 0.06 0.03 -0.04 7.28 7.39 1ilpA19 PHE 21 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 1ilpA19 PHE 21 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 1ilpA19 ILE 22 H 0.16 0.39 -0.58 -0.55 8.25 7.68 1ilpA19 ILE 22 HA 0.01 0.04 0.73 -0.75 4.18 4.20 1ilpA19 ILE 22 HB 0.06 0.19 0.11 -0.04 1.89 2.21 1ilpA19 ILE 22 HG12 0.21 -0.02 -0.04 -0.04 1.49 1.60 1ilpA19 ILE 22 HG13 0.01 0.00 -0.10 -0.04 1.21 1.09 1ilpA19 ILE 22 HG23 -0.54 -0.02 -0.22 -0.04 0.93 0.10 1ilpA19 ILE 22 HD13 0.11 0.00 -0.24 -0.04 0.88 0.71 1ilpA19 LYS 23 H -0.03 0.22 0.28 -0.55 8.42 8.33 1ilpA19 LYS 23 HA 0.17 0.23 0.88 -0.75 4.32 4.85 1ilpA19 LYS 23 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 1ilpA19 LYS 23 HB3 0.06 -0.02 0.01 -0.04 1.79 1.81 1ilpA19 LYS 23 HG2 0.07 0.09 -0.41 -0.04 1.46 1.17 1ilpA19 LYS 23 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.36 1ilpA19 LYS 23 HD2 0.05 -0.04 0.01 -0.04 1.69 1.68 1ilpA19 LYS 23 HD3 0.09 0.04 0.08 -0.04 1.68 1.85 1ilpA19 LYS 23 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1ilpA19 LYS 23 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1ilpA19 GLU 24 H -0.09 0.09 0.24 -0.55 8.60 8.30 1ilpA19 GLU 24 HA 0.06 0.21 0.89 -0.75 4.29 4.69 1ilpA19 GLU 24 HB2 0.03 0.10 -0.04 -0.04 2.09 2.14 1ilpA19 GLU 24 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 1ilpA19 GLU 24 HG2 -0.02 -0.14 -0.34 -0.04 2.34 1.80 1ilpA19 GLU 24 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 1ilpA19 LEU 25 H 0.01 0.23 0.16 -0.55 8.37 8.22 1ilpA19 LEU 25 HA -0.15 0.12 0.99 -0.75 4.35 4.55 1ilpA19 LEU 25 HB2 -0.36 0.02 -0.04 -0.04 1.64 1.22 1ilpA19 LEU 25 HB3 0.11 0.02 0.02 -0.04 1.64 1.75 1ilpA19 LEU 25 HG -0.02 -0.02 0.08 -0.04 1.64 1.63 1ilpA19 LEU 25 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 1ilpA19 LEU 25 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 1ilpA19 ARG 26 H -0.02 0.53 0.36 -0.55 8.46 8.79 1ilpA19 ARG 26 HA 0.02 0.12 0.82 -0.75 4.34 4.55 1ilpA19 ARG 26 HB2 -0.00 -0.02 -0.13 -0.04 1.90 1.70 1ilpA19 ARG 26 HB3 0.01 -0.04 -0.09 -0.04 1.80 1.64 1ilpA19 ARG 26 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1ilpA19 ARG 26 HG3 0.01 0.22 -0.18 -0.04 1.67 1.68 1ilpA19 ARG 26 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 1ilpA19 ARG 26 HD3 -0.01 -0.07 -0.23 -0.04 3.22 2.87 1ilpA19 VAL 27 H 0.02 0.23 0.13 -0.55 8.24 8.08 1ilpA19 VAL 27 HA 0.02 0.19 1.09 -0.75 4.13 4.68 1ilpA19 VAL 27 HB 0.02 0.01 0.11 -0.04 2.12 2.23 1ilpA19 VAL 27 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1ilpA19 VAL 27 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1ilpA19 ILE 28 H 0.03 0.60 0.27 -0.55 8.25 8.60 1ilpA19 ILE 28 HA 0.03 0.15 0.96 -0.75 4.18 4.57 1ilpA19 ILE 28 HB 0.07 -0.05 0.15 -0.04 1.89 2.01 1ilpA19 ILE 28 HG12 0.02 0.07 -0.06 -0.04 1.49 1.48 1ilpA19 ILE 28 HG13 0.03 -0.09 -0.40 -0.04 1.21 0.70 1ilpA19 ILE 28 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 1ilpA19 ILE 28 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1ilpA19 GLU 29 H 0.03 0.15 0.12 -0.55 8.60 8.35 1ilpA19 GLU 29 HA 0.02 -0.00 0.59 -0.75 4.29 4.14 1ilpA19 GLU 29 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1ilpA19 GLU 29 HB3 0.02 0.03 0.07 -0.04 1.99 2.08 1ilpA19 GLU 29 HG2 0.01 0.23 -0.04 -0.04 2.34 2.50 1ilpA19 GLU 29 HG3 0.01 -0.14 0.14 -0.04 2.34 2.31 1ilpA19 SER 30 H 0.00 0.00 0.19 -0.55 8.46 8.11 1ilpA19 SER 30 HA -0.04 -0.19 0.39 -0.75 4.49 3.90 1ilpA19 SER 30 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1ilpA19 SER 30 HB3 -0.02 -0.06 -0.21 -0.04 3.93 3.61 1ilpA19 GLY 31 H -0.03 0.02 0.42 -0.55 8.43 8.29 1ilpA19 GLY 31 HA2 0.09 0.24 0.89 -0.51 4.01 4.71 1ilpA19 GLY 31 HA3 0.26 -0.03 0.41 -0.51 4.01 4.14 1ilpA19 PRO 32 HA 0.05 0.12 0.33 -0.51 4.44 4.43 1ilpA19 PRO 32 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1ilpA19 PRO 32 HB3 0.04 0.05 0.10 -0.04 2.02 2.16 1ilpA19 PRO 32 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1ilpA19 PRO 32 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1ilpA19 PRO 32 HD2 0.10 0.08 0.19 -0.04 3.68 4.02 1ilpA19 PRO 32 HD3 0.07 0.19 0.22 -0.04 3.65 4.08 1ilpA19 HIS 33 H 0.43 -0.18 -1.02 -0.55 8.41 7.10 1ilpA19 HIS 33 HA 0.00 0.21 0.65 -0.75 4.63 4.74 1ilpA19 HIS 33 HB2 0.00 0.25 -0.22 -0.04 3.26 3.25 1ilpA19 HIS 33 HB3 0.00 -0.02 -0.18 -0.04 3.20 2.95 1ilpA19 HIS 33 HD2 0.00 0.17 -0.12 -0.04 6.97 6.98 1ilpA19 HIS 33 HE1 0.00 0.16 0.01 -0.04 7.75 7.87 1ilpA19 CYS 34 H -0.26 0.03 -0.10 -0.55 8.50 7.62 1ilpA19 CYS 34 HA -0.22 0.19 0.80 -0.75 4.58 4.59 1ilpA19 CYS 34 HB2 -1.10 -0.06 -0.15 -0.04 2.97 1.61 1ilpA19 CYS 34 HB3 -0.35 -0.00 0.04 -0.04 2.97 2.61 1ilpA19 ALA 35 H -0.09 0.19 0.06 -0.55 8.40 8.02 1ilpA19 ALA 35 HA -0.04 0.24 0.71 -0.75 4.34 4.50 1ilpA19 ALA 35 HB3 -0.03 0.01 0.10 -0.04 1.41 1.46 1ilpA19 ASN 36 H -0.07 -0.01 -0.54 -0.55 8.53 7.37 1ilpA19 ASN 36 HA -0.02 0.23 0.75 -0.75 4.76 4.96 1ilpA19 ASN 36 HB2 -0.04 0.02 0.01 -0.04 2.88 2.82 1ilpA19 ASN 36 HB3 -0.03 -0.04 0.20 -0.04 2.79 2.88 1ilpA19 ASN 36 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 1ilpA19 ASN 36 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.64 1ilpA19 THR 37 H -0.02 0.20 0.16 -0.55 8.28 8.07 1ilpA19 THR 37 HA -0.01 0.25 0.93 -0.75 4.39 4.81 1ilpA19 THR 37 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1ilpA19 THR 37 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1ilpA19 GLU 38 H 0.01 0.60 0.22 -0.55 8.60 8.88 1ilpA19 GLU 38 HA -0.00 0.15 0.92 -0.75 4.29 4.59 1ilpA19 GLU 38 HB2 0.03 -0.03 0.04 -0.04 2.09 2.08 1ilpA19 GLU 38 HB3 0.02 0.05 0.03 -0.04 1.99 2.04 1ilpA19 GLU 38 HG2 -0.02 0.17 -0.59 -0.04 2.34 1.86 1ilpA19 GLU 38 HG3 -0.01 0.06 -0.29 -0.04 2.34 2.05 1ilpA19 ILE 39 H -0.00 0.26 0.23 -0.55 8.25 8.18 1ilpA19 ILE 39 HA 0.01 0.17 0.95 -0.75 4.18 4.55 1ilpA19 ILE 39 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 1ilpA19 ILE 39 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.45 1ilpA19 ILE 39 HG13 -0.01 -0.07 -0.12 -0.04 1.21 0.96 1ilpA19 ILE 39 HG23 0.01 0.00 -0.12 -0.04 0.93 0.79 1ilpA19 ILE 39 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1ilpA19 ILE 40 H 0.01 0.80 0.46 -0.55 8.25 8.98 1ilpA19 ILE 40 HA 0.03 0.14 0.90 -0.75 4.18 4.50 1ilpA19 ILE 40 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 1ilpA19 ILE 40 HG12 0.03 0.03 -0.18 -0.04 1.49 1.33 1ilpA19 ILE 40 HG13 0.03 -0.03 -0.61 -0.04 1.21 0.56 1ilpA19 ILE 40 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1ilpA19 ILE 40 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1ilpA19 VAL 41 H 0.00 0.61 0.37 -0.55 8.24 8.67 1ilpA19 VAL 41 HA -0.06 0.15 0.98 -0.75 4.13 4.45 1ilpA19 VAL 41 HB -0.09 0.09 0.04 -0.04 2.12 2.13 1ilpA19 VAL 41 HG13 0.02 0.01 -0.24 -0.04 0.97 0.72 1ilpA19 VAL 41 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1ilpA19 LYS 42 H -0.07 0.61 0.22 -0.55 8.42 8.63 1ilpA19 LYS 42 HA -0.04 0.03 0.58 -0.75 4.32 4.13 1ilpA19 LYS 42 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 1ilpA19 LYS 42 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 1ilpA19 LYS 42 HG2 -0.02 -0.07 -0.07 -0.04 1.46 1.27 1ilpA19 LYS 42 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 1ilpA19 LYS 42 HD2 -0.01 0.00 -0.28 -0.04 1.69 1.36 1ilpA19 LYS 42 HD3 -0.03 0.04 -0.29 -0.04 1.68 1.35 1ilpA19 LYS 42 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1ilpA19 LYS 42 HE3 -0.02 0.16 -0.12 -0.04 2.99 2.98 1ilpA19 LEU 43 H -0.07 0.45 0.16 -0.55 8.37 8.36 1ilpA19 LEU 43 HA -0.04 0.12 0.52 -0.75 4.35 4.20 1ilpA19 LEU 43 HB2 -0.18 0.01 0.00 -0.04 1.64 1.43 1ilpA19 LEU 43 HB3 -0.14 0.21 0.19 -0.04 1.64 1.86 1ilpA19 LEU 43 HG -0.15 -0.29 -0.12 -0.04 1.64 1.04 1ilpA19 LEU 43 HD13 -0.13 0.04 -0.04 -0.04 0.93 0.75 1ilpA19 LEU 43 HD23 -0.37 0.02 -0.03 -0.04 0.89 0.47 1ilpA19 SER 44 H 0.06 0.61 0.30 -0.55 8.46 8.88 1ilpA19 SER 44 HA 0.03 0.08 0.29 -0.75 4.49 4.13 1ilpA19 SER 44 HB2 0.23 -0.08 0.13 -0.04 3.95 4.19 1ilpA19 SER 44 HB3 0.10 -0.00 0.05 -0.04 3.93 4.04 1ilpA19 ASP 45 H -0.06 0.00 -0.28 -0.55 8.40 7.52 1ilpA19 ASP 45 HA -0.09 0.04 0.40 -0.75 4.63 4.22 1ilpA19 ASP 45 HB2 -0.24 -0.03 0.07 -0.04 2.71 2.47 1ilpA19 ASP 45 HB3 -0.16 -0.04 0.01 -0.04 2.70 2.47 1ilpA19 GLY 46 H -0.07 0.23 -0.27 -0.55 8.43 7.77 1ilpA19 GLY 46 HA2 -0.03 0.11 0.45 -0.51 4.01 4.03 1ilpA19 GLY 46 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.71 1ilpA19 ARG 47 H -0.07 0.11 0.18 -0.55 8.46 8.13 1ilpA19 ARG 47 HA -0.03 0.13 0.67 -0.75 4.34 4.36 1ilpA19 ARG 47 HB2 -0.03 -0.15 0.18 -0.04 1.90 1.85 1ilpA19 ARG 47 HB3 -0.03 0.17 -0.08 -0.04 1.80 1.83 1ilpA19 ARG 47 HG2 -0.04 0.01 -0.07 -0.04 1.67 1.54 1ilpA19 ARG 47 HG3 -0.05 -0.08 -0.24 -0.04 1.67 1.27 1ilpA19 ARG 47 HD2 -0.05 0.08 -0.03 -0.04 3.22 3.18 1ilpA19 ARG 47 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.05 1ilpA19 GLU 48 H -0.03 0.11 0.17 -0.55 8.60 8.30 1ilpA19 GLU 48 HA -0.04 0.13 0.51 -0.75 4.29 4.13 1ilpA19 GLU 48 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1ilpA19 GLU 48 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 1ilpA19 GLU 48 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1ilpA19 GLU 48 HG3 -0.02 -0.00 -0.10 -0.04 2.34 2.18 1ilpA19 LEU 49 H -0.03 0.31 0.30 -0.55 8.37 8.40 1ilpA19 LEU 49 HA -0.03 0.09 0.76 -0.75 4.35 4.41 1ilpA19 LEU 49 HB2 -0.15 0.13 -0.22 -0.04 1.64 1.36 1ilpA19 LEU 49 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.58 1ilpA19 LEU 49 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 1ilpA19 LEU 49 HD13 -0.15 -0.01 0.09 -0.04 0.93 0.82 1ilpA19 LEU 49 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.30 1ilpA19 CYS 50 H 0.05 0.20 0.21 -0.55 8.50 8.42 1ilpA19 CYS 50 HA 0.05 0.13 0.83 -0.75 4.58 4.84 1ilpA19 CYS 50 HB2 0.04 -0.05 0.08 -0.04 2.97 3.00 1ilpA19 CYS 50 HB3 0.06 0.19 0.27 -0.04 2.97 3.44 1ilpA19 LEU 51 H 0.07 0.58 0.34 -0.55 8.37 8.81 1ilpA19 LEU 51 HA 0.19 0.15 0.81 -0.75 4.35 4.75 1ilpA19 LEU 51 HB2 0.01 -0.03 -0.08 -0.04 1.64 1.50 1ilpA19 LEU 51 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1ilpA19 LEU 51 HG 0.15 0.03 -0.13 -0.04 1.64 1.64 1ilpA19 LEU 51 HD13 0.25 -0.00 -0.13 -0.04 0.93 1.01 1ilpA19 LEU 51 HD23 0.52 0.02 -0.31 -0.04 0.89 1.08 1ilpA19 ASP 52 H -0.05 0.21 0.07 -0.55 8.40 8.08 1ilpA19 ASP 52 HA -0.04 0.27 0.87 -0.75 4.63 4.98 1ilpA19 ASP 52 HB2 0.02 0.03 -0.02 -0.04 2.71 2.69 1ilpA19 ASP 52 HB3 -0.07 -0.05 0.16 -0.04 2.70 2.70 1ilpA19 PRO 53 HA -0.17 0.06 0.29 -0.51 4.44 4.11 1ilpA19 PRO 53 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.21 1ilpA19 PRO 53 HB3 -0.07 0.04 0.06 -0.04 2.02 2.00 1ilpA19 PRO 53 HG2 -0.04 0.10 0.03 -0.04 2.03 2.07 1ilpA19 PRO 53 HG3 -0.04 0.00 -0.00 -0.04 2.03 1.95 1ilpA19 PRO 53 HD2 -0.05 0.13 0.26 -0.04 3.68 3.98 1ilpA19 PRO 53 HD3 -0.05 0.27 0.22 -0.04 3.65 4.05 1ilpA19 LYS 54 H -0.11 -0.08 -1.14 -0.55 8.42 6.54 1ilpA19 LYS 54 HA -0.07 0.13 0.45 -0.75 4.32 4.07 1ilpA19 LYS 54 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.79 1ilpA19 LYS 54 HB3 -0.05 -0.00 -0.05 -0.04 1.79 1.64 1ilpA19 LYS 54 HG2 -0.04 -0.01 0.09 -0.04 1.46 1.47 1ilpA19 LYS 54 HG3 -0.04 0.02 0.07 -0.04 1.46 1.48 1ilpA19 LYS 54 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1ilpA19 LYS 54 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1ilpA19 LYS 54 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1ilpA19 LYS 54 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1ilpA19 GLU 55 H -0.27 0.51 -0.20 -0.55 8.60 8.10 1ilpA19 GLU 55 HA -0.14 0.17 0.84 -0.75 4.29 4.41 1ilpA19 GLU 55 HB2 -1.10 -0.03 0.11 -0.04 2.09 1.04 1ilpA19 GLU 55 HB3 -0.57 -0.05 0.09 -0.04 1.99 1.41 1ilpA19 GLU 55 HG2 -0.08 -0.04 -0.23 -0.04 2.34 1.95 1ilpA19 GLU 55 HG3 -0.12 -0.00 0.06 -0.04 2.34 2.24 1ilpA19 ASN 56 H -0.09 0.23 0.19 -0.55 8.53 8.30 1ilpA19 ASN 56 HA -0.11 0.16 0.42 -0.75 4.76 4.47 1ilpA19 ASN 56 HB2 0.02 -0.01 0.19 -0.04 2.88 3.04 1ilpA19 ASN 56 HB3 0.01 0.03 -0.01 -0.04 2.79 2.77 1ilpA19 ASN 56 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1ilpA19 ASN 56 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1ilpA19 TRP 57 H 0.01 0.14 -0.05 -0.55 7.97 7.52 1ilpA19 TRP 57 HA -0.07 0.09 0.42 -0.75 4.62 4.31 1ilpA19 TRP 57 HB2 -0.14 0.02 0.12 -0.04 3.23 3.20 1ilpA19 TRP 57 HB3 -0.08 0.05 0.13 -0.04 3.23 3.29 1ilpA19 TRP 57 HD1 -0.06 -0.02 0.08 -0.04 7.22 7.18 1ilpA19 TRP 57 HE1 -0.06 0.13 0.05 -0.04 10.20 10.28 1ilpA19 TRP 57 HE3 -0.29 -0.06 -0.36 -0.04 7.59 6.83 1ilpA19 TRP 57 HZ2 -0.02 0.04 -0.22 -0.04 7.44 7.20 1ilpA19 TRP 57 HZ3 -0.72 -0.01 -0.11 -0.04 7.13 6.24 1ilpA19 TRP 57 HH2 0.22 0.13 -0.10 -0.04 7.19 7.40 1ilpA19 VAL 58 H -1.01 0.18 -0.72 -0.55 8.24 6.14 1ilpA19 VAL 58 HA -0.56 0.08 0.47 -0.75 4.13 3.37 1ilpA19 VAL 58 HB -0.74 0.29 0.08 -0.04 2.12 1.70 1ilpA19 VAL 58 HG13 -0.26 -0.03 -0.33 -0.04 0.97 0.31 1ilpA19 VAL 58 HG23 -1.72 -0.03 -0.04 -0.04 0.95 -0.89 1ilpA19 GLN 59 H -0.27 0.36 -0.10 -0.55 8.47 7.92 1ilpA19 GLN 59 HA -0.08 0.04 0.41 -0.75 4.36 3.97 1ilpA19 GLN 59 HB2 -0.12 0.08 0.14 -0.04 2.15 2.21 1ilpA19 GLN 59 HB3 -0.07 0.07 0.05 -0.04 2.02 2.04 1ilpA19 GLN 59 HG2 -0.03 -0.03 0.08 -0.04 2.40 2.38 1ilpA19 GLN 59 HG3 -0.05 -0.02 0.07 -0.04 2.39 2.36 1ilpA19 GLN 59 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1ilpA19 GLN 59 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1ilpA19 ARG 60 H -0.06 0.19 -0.67 -0.55 8.46 7.37 1ilpA19 ARG 60 HA 0.01 0.14 0.61 -0.75 4.34 4.34 1ilpA19 ARG 60 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 1ilpA19 ARG 60 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1ilpA19 ARG 60 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1ilpA19 ARG 60 HG3 0.01 0.02 -0.02 -0.04 1.67 1.65 1ilpA19 ARG 60 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1ilpA19 ARG 60 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 1ilpA19 VAL 61 H 0.05 0.58 0.14 -0.55 8.24 8.46 1ilpA19 VAL 61 HA 0.07 0.02 0.41 -0.75 4.13 3.88 1ilpA19 VAL 61 HB 0.03 -0.04 0.06 -0.04 2.12 2.12 1ilpA19 VAL 61 HG13 0.00 0.03 0.19 -0.04 0.97 1.15 1ilpA19 VAL 61 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1ilpA19 VAL 62 H 0.02 0.36 -0.46 -0.55 8.24 7.60 1ilpA19 VAL 62 HA 0.12 0.05 0.47 -0.75 4.13 4.02 1ilpA19 VAL 62 HB -0.00 0.12 0.06 -0.04 2.12 2.25 1ilpA19 VAL 62 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1ilpA19 VAL 62 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 1ilpA19 GLU 63 H 0.03 0.24 -0.41 -0.55 8.60 7.91 1ilpA19 GLU 63 HA 0.05 -0.00 0.42 -0.75 4.29 3.99 1ilpA19 GLU 63 HB2 0.01 0.14 0.24 -0.04 2.09 2.45 1ilpA19 GLU 63 HB3 0.02 0.06 0.29 -0.04 1.99 2.33 1ilpA19 GLU 63 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.10 1ilpA19 GLU 63 HG3 0.02 -0.07 0.06 -0.04 2.34 2.30 1ilpA19 LYS 64 H 0.07 0.63 -0.22 -0.55 8.42 8.35 1ilpA19 LYS 64 HA 0.04 0.02 0.38 -0.75 4.32 4.00 1ilpA19 LYS 64 HB2 0.08 0.10 0.13 -0.04 1.87 2.14 1ilpA19 LYS 64 HB3 0.08 0.00 -0.07 -0.04 1.79 1.77 1ilpA19 LYS 64 HG2 0.04 -0.01 0.02 -0.04 1.46 1.46 1ilpA19 LYS 64 HG3 0.04 0.01 -0.00 -0.04 1.46 1.46 1ilpA19 LYS 64 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1ilpA19 LYS 64 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.67 1ilpA19 LYS 64 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1ilpA19 LYS 64 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1ilpA19 PHE 65 H 0.22 0.37 -0.31 -0.55 8.34 8.06 1ilpA19 PHE 65 HA 0.04 0.05 0.37 -0.75 4.62 4.33 1ilpA19 PHE 65 HB2 0.07 0.04 0.12 -0.04 3.15 3.34 1ilpA19 PHE 65 HB3 0.05 0.15 0.14 -0.04 3.06 3.36 1ilpA19 PHE 65 HD2 0.04 0.05 -0.10 -0.04 7.28 7.24 1ilpA19 PHE 65 HE2 0.03 0.05 -0.12 -0.04 7.38 7.30 1ilpA19 PHE 65 HZ 0.03 0.10 -0.13 -0.04 7.32 7.29 1ilpA19 LEU 66 H 0.12 0.45 -0.26 -0.55 8.37 8.13 1ilpA19 LEU 66 HA -0.17 0.03 0.43 -0.75 4.35 3.89 1ilpA19 LEU 66 HB2 0.04 0.14 0.18 -0.04 1.64 1.96 1ilpA19 LEU 66 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.55 1ilpA19 LEU 66 HG 0.16 -0.03 -0.01 -0.04 1.64 1.72 1ilpA19 LEU 66 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 1ilpA19 LEU 66 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 1ilpA19 LYS 67 H -0.02 0.56 -0.07 -0.55 8.42 8.34 1ilpA19 LYS 67 HA -0.04 0.02 0.44 -0.75 4.32 3.99 1ilpA19 LYS 67 HB2 -0.00 0.11 0.14 -0.04 1.87 2.07 1ilpA19 LYS 67 HB3 -0.01 0.03 0.01 -0.04 1.79 1.77 1ilpA19 LYS 67 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 1ilpA19 LYS 67 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 1ilpA19 LYS 67 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1ilpA19 LYS 67 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1ilpA19 LYS 67 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1ilpA19 LYS 67 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1ilpA19 ARG 68 H -0.10 0.51 -0.40 -0.55 8.46 7.93 1ilpA19 ARG 68 HA -0.06 0.05 0.59 -0.75 4.34 4.17 1ilpA19 ARG 68 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1ilpA19 ARG 68 HB3 -0.12 0.09 0.16 -0.04 1.80 1.89 1ilpA19 ARG 68 HG2 -0.05 0.04 -0.14 -0.04 1.67 1.47 1ilpA19 ARG 68 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 1ilpA19 ARG 68 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.11 1ilpA19 ARG 68 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.15 1ilpA19 ALA 69 H -0.37 0.72 0.08 -0.55 8.40 8.29 1ilpA19 ALA 69 HA -0.19 0.05 0.46 -0.75 4.34 3.90 1ilpA19 ALA 69 HB3 -0.52 0.05 0.10 -0.04 1.41 1.00 1ilpA19 GLU 70 H -0.14 0.29 -0.48 -0.55 8.60 7.73 1ilpA19 GLU 70 HA -0.06 0.08 0.56 -0.75 4.29 4.11 1ilpA19 GLU 70 HB2 -0.06 0.03 0.09 -0.04 2.09 2.11 1ilpA19 GLU 70 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1ilpA19 GLU 70 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.07 1ilpA19 GLU 70 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1ilpA19 ASN 71 H -0.06 0.32 -0.20 -0.55 8.53 8.05 1ilpA19 ASN 71 HA -0.03 0.01 0.45 -0.75 4.76 4.45 1ilpA19 ASN 71 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 1ilpA19 ASN 71 HB3 -0.04 0.10 0.20 -0.04 2.79 3.01 1ilpA19 ASN 71 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 1ilpA19 ASN 71 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.66 1ilpA19 SER 72 H -0.06 0.32 -0.52 -0.55 8.46 7.66 1ilpA19 SER 72 HA -0.03 -0.00 0.18 -0.75 4.49 3.88 1ilpA19 SER 72 HB2 -0.06 0.20 0.11 -0.04 3.95 4.16 1ilpA19 SER 72 HB3 -0.04 0.03 0.04 -0.04 3.93 3.92