============================================================================= 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 3.736 17.246 -15.381 -99.200 -91.000 PHE 16 1.000 7.078 12.551 -13.586 -99.200 -91.000 HIS 17 0.900 14.678 11.293 -12.839 -99.200 -91.000 PHE 20 1.000 12.590 12.442 -7.064 -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 ============================================================================= 1ilpA1 ALA 2 HA 0.01 -0.05 0.12 -0.75 4.34 3.66 1ilpA1 ALA 2 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 1ilpA1 LYS 3 H 0.01 0.06 -0.00 -0.55 8.42 7.93 1ilpA1 LYS 3 HA 0.00 0.19 0.88 -0.75 4.32 4.64 1ilpA1 LYS 3 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 1ilpA1 LYS 3 HB3 0.00 0.00 0.05 -0.04 1.79 1.81 1ilpA1 LYS 3 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1ilpA1 LYS 3 HG3 0.00 0.11 -0.50 -0.04 1.46 1.03 1ilpA1 LYS 3 HD2 0.01 0.23 0.01 -0.04 1.69 1.90 1ilpA1 LYS 3 HD3 0.01 -0.21 0.16 -0.04 1.68 1.59 1ilpA1 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ilpA1 LYS 3 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1ilpA1 GLU 4 H 0.01 0.16 0.14 -0.55 8.60 8.36 1ilpA1 GLU 4 HA 0.01 0.16 0.79 -0.75 4.29 4.50 1ilpA1 GLU 4 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1ilpA1 GLU 4 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1ilpA1 GLU 4 HG2 0.00 0.26 -0.22 -0.04 2.34 2.34 1ilpA1 GLU 4 HG3 0.00 -0.12 -0.43 -0.04 2.34 1.76 1ilpA1 LEU 5 H 0.02 0.25 0.12 -0.55 8.37 8.21 1ilpA1 LEU 5 HA 0.03 0.11 0.91 -0.75 4.35 4.65 1ilpA1 LEU 5 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1ilpA1 LEU 5 HB3 0.10 -0.01 0.00 -0.04 1.64 1.69 1ilpA1 LEU 5 HG 0.02 0.08 -0.48 -0.04 1.64 1.22 1ilpA1 LEU 5 HD13 0.03 0.05 -0.11 -0.04 0.93 0.86 1ilpA1 LEU 5 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1ilpA1 ARG 6 H 0.05 0.11 0.13 -0.55 8.46 8.19 1ilpA1 ARG 6 HA 0.01 0.14 0.79 -0.75 4.34 4.52 1ilpA1 ARG 6 HB2 0.04 0.08 -0.03 -0.04 1.90 1.94 1ilpA1 ARG 6 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 1ilpA1 ARG 6 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 1ilpA1 ARG 6 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1ilpA1 ARG 6 HD2 0.01 0.04 -0.09 -0.04 3.22 3.13 1ilpA1 ARG 6 HD3 0.01 -0.10 -0.58 -0.04 3.22 2.51 1ilpA1 CYS 7 H -0.01 0.07 0.10 -0.55 8.50 8.11 1ilpA1 CYS 7 HA -0.22 0.01 0.11 -0.75 4.58 3.72 1ilpA1 CYS 7 HB2 -0.03 0.11 -0.04 -0.04 2.97 2.97 1ilpA1 CYS 7 HB3 -0.05 -0.11 -0.11 -0.04 2.97 2.65 1ilpA1 GLN 8 H 0.20 0.06 0.00 -0.55 8.47 8.19 1ilpA1 GLN 8 HA 0.11 0.13 0.32 -0.75 4.36 4.16 1ilpA1 GLN 8 HB2 0.21 -0.04 0.09 -0.04 2.15 2.36 1ilpA1 GLN 8 HB3 0.07 0.01 -0.07 -0.04 2.02 1.99 1ilpA1 GLN 8 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.33 1ilpA1 GLN 8 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 1ilpA1 GLN 8 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.86 1ilpA1 GLN 8 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1ilpA1 CYS 9 H 0.05 0.03 -0.18 -0.55 8.50 7.85 1ilpA1 CYS 9 HA 0.03 0.08 0.65 -0.75 4.58 4.58 1ilpA1 CYS 9 HB2 0.02 -0.06 0.03 -0.04 2.97 2.92 1ilpA1 CYS 9 HB3 0.03 0.17 -0.09 -0.04 2.97 3.03 1ilpA1 ILE 10 H 0.02 0.32 0.09 -0.55 8.25 8.14 1ilpA1 ILE 10 HA 0.01 0.06 0.34 -0.75 4.18 3.85 1ilpA1 ILE 10 HB 0.00 -0.05 0.04 -0.04 1.89 1.84 1ilpA1 ILE 10 HG12 0.01 -0.02 0.05 -0.04 1.49 1.48 1ilpA1 ILE 10 HG13 0.02 0.16 0.08 -0.04 1.21 1.43 1ilpA1 ILE 10 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.88 1ilpA1 ILE 10 HD13 0.01 -0.03 0.10 -0.04 0.88 0.92 1ilpA1 LYS 11 H 0.01 0.16 -0.13 -0.55 8.42 7.91 1ilpA1 LYS 11 HA 0.01 0.13 0.38 -0.75 4.32 4.09 1ilpA1 LYS 11 HB2 -0.02 0.12 0.02 -0.04 1.87 1.96 1ilpA1 LYS 11 HB3 -0.01 0.03 0.14 -0.04 1.79 1.91 1ilpA1 LYS 11 HG2 -0.01 0.07 -0.49 -0.04 1.46 0.98 1ilpA1 LYS 11 HG3 -0.01 -0.05 -0.14 -0.04 1.46 1.21 1ilpA1 LYS 11 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 1ilpA1 LYS 11 HD3 -0.07 0.02 -0.04 -0.04 1.68 1.54 1ilpA1 LYS 11 HE2 -0.04 0.00 0.01 -0.04 2.99 2.93 1ilpA1 LYS 11 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1ilpA1 THR 12 H 0.03 0.18 0.13 -0.55 8.28 8.08 1ilpA1 THR 12 HA 0.12 0.28 0.69 -0.75 4.39 4.72 1ilpA1 THR 12 HB 0.12 -0.08 -0.08 -0.04 4.32 4.24 1ilpA1 THR 12 HG23 0.04 0.01 -0.34 -0.04 1.22 0.89 1ilpA1 TYR 13 H 0.33 0.37 0.20 -0.55 8.29 8.63 1ilpA1 TYR 13 HA 0.12 0.11 0.88 -0.75 4.56 4.92 1ilpA1 TYR 13 HB2 0.17 0.03 -0.15 -0.04 3.06 3.07 1ilpA1 TYR 13 HB3 0.46 0.03 0.13 -0.04 2.98 3.56 1ilpA1 TYR 13 HD2 0.10 -0.08 0.04 -0.04 7.15 7.17 1ilpA1 TYR 13 HE2 0.04 0.02 0.00 -0.04 6.85 6.87 1ilpA1 SER 14 H 0.35 0.20 0.11 -0.55 8.46 8.57 1ilpA1 SER 14 HA 0.38 0.03 0.29 -0.75 4.49 4.43 1ilpA1 SER 14 HB2 0.15 0.02 0.09 -0.04 3.95 4.16 1ilpA1 SER 14 HB3 0.16 0.01 0.07 -0.04 3.93 4.13 1ilpA1 LYS 15 H -0.20 -0.00 -0.34 -0.55 8.42 7.32 1ilpA1 LYS 15 HA -0.50 0.08 0.33 -0.75 4.32 3.47 1ilpA1 LYS 15 HB2 -1.04 -0.03 0.02 -0.04 1.87 0.78 1ilpA1 LYS 15 HB3 -0.69 0.08 -0.13 -0.04 1.79 1.01 1ilpA1 LYS 15 HG2 -0.25 0.05 0.00 -0.04 1.46 1.22 1ilpA1 LYS 15 HG3 -0.33 -0.09 0.01 -0.04 1.46 1.01 1ilpA1 LYS 15 HD2 -0.19 0.00 -0.01 -0.04 1.69 1.44 1ilpA1 LYS 15 HD3 -0.53 -0.01 -0.03 -0.04 1.68 1.06 1ilpA1 LYS 15 HE2 -0.21 0.04 -0.06 -0.04 2.99 2.72 1ilpA1 LYS 15 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 1ilpA1 PRO 16 HA -3.12 -0.03 0.47 -0.51 4.44 1.25 1ilpA1 PRO 16 HB2 -0.60 0.02 0.22 -0.04 2.28 1.87 1ilpA1 PRO 16 HB3 -0.86 -0.02 0.13 -0.04 2.02 1.23 1ilpA1 PRO 16 HG2 -0.51 0.01 0.13 -0.04 2.03 1.62 1ilpA1 PRO 16 HG3 -1.41 0.01 0.14 -0.04 2.03 0.73 1ilpA1 PRO 16 HD2 -0.55 0.06 0.22 -0.04 3.68 3.36 1ilpA1 PRO 16 HD3 -0.62 0.22 0.29 -0.04 3.65 3.50 1ilpA1 PHE 17 H -1.15 0.14 0.24 -0.55 8.34 7.02 1ilpA1 PHE 17 HA -0.31 0.09 0.47 -0.75 4.62 4.13 1ilpA1 PHE 17 HB2 0.10 -0.03 0.00 -0.04 3.15 3.18 1ilpA1 PHE 17 HB3 0.01 -0.07 0.12 -0.04 3.06 3.08 1ilpA1 PHE 17 HD2 0.05 -0.06 -0.06 -0.04 7.28 7.18 1ilpA1 PHE 17 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.20 1ilpA1 PHE 17 HZ -0.42 -0.11 -0.02 -0.04 7.32 6.73 1ilpA1 HIS 18 H 0.38 0.19 0.16 -0.55 8.41 8.60 1ilpA1 HIS 18 HA 0.17 0.23 0.82 -0.75 4.63 5.09 1ilpA1 HIS 18 HB2 0.28 -0.05 0.05 -0.04 3.26 3.50 1ilpA1 HIS 18 HB3 0.06 -0.02 0.07 -0.04 3.20 3.27 1ilpA1 HIS 18 HD2 0.05 -0.03 0.00 -0.04 6.97 6.95 1ilpA1 HIS 18 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1ilpA1 PRO 19 HA 0.15 0.10 0.40 -0.51 4.44 4.57 1ilpA1 PRO 19 HB2 0.15 0.10 -0.00 -0.04 2.28 2.48 1ilpA1 PRO 19 HB3 0.16 0.18 0.16 -0.04 2.02 2.48 1ilpA1 PRO 19 HG2 0.09 0.05 0.05 -0.04 2.03 2.17 1ilpA1 PRO 19 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 1ilpA1 PRO 19 HD2 0.20 0.11 0.24 -0.04 3.68 4.19 1ilpA1 PRO 19 HD3 0.17 0.13 0.22 -0.04 3.65 4.13 1ilpA1 LYS 20 H 0.02 0.07 -0.27 -0.55 8.42 7.69 1ilpA1 LYS 20 HA -0.07 0.13 0.35 -0.75 4.32 3.99 1ilpA1 LYS 20 HB2 -0.29 0.06 0.04 -0.04 1.87 1.65 1ilpA1 LYS 20 HB3 -0.17 -0.00 0.07 -0.04 1.79 1.64 1ilpA1 LYS 20 HG2 -0.47 -0.11 -0.05 -0.04 1.46 0.79 1ilpA1 LYS 20 HG3 -1.58 0.05 -0.21 -0.04 1.46 -0.32 1ilpA1 LYS 20 HD2 -0.77 0.00 -0.05 -0.04 1.69 0.83 1ilpA1 LYS 20 HD3 -0.45 0.04 -0.05 -0.04 1.68 1.17 1ilpA1 LYS 20 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.75 1ilpA1 LYS 20 HE3 -0.19 0.01 -0.01 -0.04 2.99 2.76 1ilpA1 PHE 21 H 0.02 0.18 -0.37 -0.55 8.34 7.61 1ilpA1 PHE 21 HA 0.02 0.13 0.56 -0.75 4.62 4.58 1ilpA1 PHE 21 HB2 0.01 0.08 0.05 -0.04 3.15 3.25 1ilpA1 PHE 21 HB3 -0.02 -0.16 0.15 -0.04 3.06 2.99 1ilpA1 PHE 21 HD2 0.08 0.01 0.03 -0.04 7.28 7.35 1ilpA1 PHE 21 HE2 0.10 0.02 -0.03 -0.04 7.38 7.43 1ilpA1 PHE 21 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1ilpA1 ILE 22 H 0.10 0.36 -0.30 -0.55 8.25 7.86 1ilpA1 ILE 22 HA -0.02 0.16 0.69 -0.75 4.18 4.25 1ilpA1 ILE 22 HB -0.01 0.10 0.16 -0.04 1.89 2.10 1ilpA1 ILE 22 HG12 0.07 -0.03 0.00 -0.04 1.49 1.50 1ilpA1 ILE 22 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.09 1ilpA1 ILE 22 HG23 -0.59 -0.02 -0.18 -0.04 0.93 0.10 1ilpA1 ILE 22 HD13 0.05 0.02 -0.20 -0.04 0.88 0.71 1ilpA1 LYS 23 H -0.05 0.18 0.29 -0.55 8.42 8.29 1ilpA1 LYS 23 HA 0.16 0.23 0.88 -0.75 4.32 4.85 1ilpA1 LYS 23 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1ilpA1 LYS 23 HB3 0.06 -0.01 0.01 -0.04 1.79 1.81 1ilpA1 LYS 23 HG2 0.07 0.08 -0.42 -0.04 1.46 1.14 1ilpA1 LYS 23 HG3 0.05 -0.01 -0.08 -0.04 1.46 1.37 1ilpA1 LYS 23 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1ilpA1 LYS 23 HD3 0.09 0.04 0.07 -0.04 1.68 1.84 1ilpA1 LYS 23 HE2 0.04 0.03 -0.06 -0.04 2.99 2.97 1ilpA1 LYS 23 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 1ilpA1 GLU 24 H -0.11 0.05 0.25 -0.55 8.60 8.25 1ilpA1 GLU 24 HA 0.05 0.21 0.89 -0.75 4.29 4.68 1ilpA1 GLU 24 HB2 0.02 0.10 -0.04 -0.04 2.09 2.13 1ilpA1 GLU 24 HB3 -0.03 -0.08 0.11 -0.04 1.99 1.95 1ilpA1 GLU 24 HG2 -0.03 -0.13 -0.35 -0.04 2.34 1.79 1ilpA1 GLU 24 HG3 0.01 0.09 0.00 -0.04 2.34 2.40 1ilpA1 LEU 25 H -0.00 0.22 0.16 -0.55 8.37 8.21 1ilpA1 LEU 25 HA -0.18 0.14 0.99 -0.75 4.35 4.55 1ilpA1 LEU 25 HB2 -0.38 0.01 -0.02 -0.04 1.64 1.20 1ilpA1 LEU 25 HB3 0.10 0.02 0.02 -0.04 1.64 1.73 1ilpA1 LEU 25 HG -0.04 0.00 0.12 -0.04 1.64 1.67 1ilpA1 LEU 25 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1ilpA1 LEU 25 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1ilpA1 ARG 26 H -0.04 0.61 0.29 -0.55 8.46 8.76 1ilpA1 ARG 26 HA 0.01 0.14 0.80 -0.75 4.34 4.53 1ilpA1 ARG 26 HB2 -0.02 -0.07 -0.22 -0.04 1.90 1.55 1ilpA1 ARG 26 HB3 -0.00 -0.02 -0.11 -0.04 1.80 1.63 1ilpA1 ARG 26 HG2 0.00 0.01 -0.01 -0.04 1.67 1.64 1ilpA1 ARG 26 HG3 -0.00 0.23 -0.20 -0.04 1.67 1.66 1ilpA1 ARG 26 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.10 1ilpA1 ARG 26 HD3 -0.02 -0.07 -0.23 -0.04 3.22 2.87 1ilpA1 VAL 27 H 0.01 0.23 0.13 -0.55 8.24 8.07 1ilpA1 VAL 27 HA 0.01 0.19 1.10 -0.75 4.13 4.67 1ilpA1 VAL 27 HB 0.02 0.01 0.11 -0.04 2.12 2.23 1ilpA1 VAL 27 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1ilpA1 VAL 27 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1ilpA1 ILE 28 H 0.02 0.60 0.27 -0.55 8.25 8.59 1ilpA1 ILE 28 HA 0.03 0.15 0.96 -0.75 4.18 4.56 1ilpA1 ILE 28 HB 0.06 -0.05 0.15 -0.04 1.89 2.01 1ilpA1 ILE 28 HG12 0.02 0.07 -0.06 -0.04 1.49 1.48 1ilpA1 ILE 28 HG13 0.02 -0.09 -0.40 -0.04 1.21 0.69 1ilpA1 ILE 28 HG23 0.11 0.00 -0.07 -0.04 0.93 0.94 1ilpA1 ILE 28 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 1ilpA1 GLU 29 H 0.03 0.14 0.12 -0.55 8.60 8.35 1ilpA1 GLU 29 HA 0.01 -0.00 0.59 -0.75 4.29 4.14 1ilpA1 GLU 29 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 1ilpA1 GLU 29 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1ilpA1 GLU 29 HG2 0.01 0.23 -0.04 -0.04 2.34 2.50 1ilpA1 GLU 29 HG3 0.00 -0.14 0.14 -0.04 2.34 2.30 1ilpA1 SER 30 H 0.00 0.00 0.19 -0.55 8.46 8.11 1ilpA1 SER 30 HA -0.04 -0.19 0.39 -0.75 4.49 3.90 1ilpA1 SER 30 HB2 -0.01 0.06 0.05 -0.04 3.95 4.00 1ilpA1 SER 30 HB3 -0.02 -0.06 -0.21 -0.04 3.93 3.60 1ilpA1 GLY 31 H -0.04 0.02 0.42 -0.55 8.43 8.28 1ilpA1 GLY 31 HA2 0.08 0.24 0.89 -0.51 4.01 4.71 1ilpA1 GLY 31 HA3 0.26 -0.03 0.41 -0.51 4.01 4.14 1ilpA1 PRO 32 HA 0.05 0.12 0.32 -0.51 4.44 4.43 1ilpA1 PRO 32 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 1ilpA1 PRO 32 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1ilpA1 PRO 32 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1ilpA1 PRO 32 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1ilpA1 PRO 32 HD2 0.10 0.08 0.19 -0.04 3.68 4.01 1ilpA1 PRO 32 HD3 0.06 0.19 0.22 -0.04 3.65 4.08 1ilpA1 HIS 33 H 0.43 -0.18 -1.02 -0.55 8.41 7.10 1ilpA1 HIS 33 HA -0.00 0.21 0.65 -0.75 4.63 4.74 1ilpA1 HIS 33 HB2 -0.00 0.25 -0.22 -0.04 3.26 3.25 1ilpA1 HIS 33 HB3 -0.00 -0.02 -0.19 -0.04 3.20 2.95 1ilpA1 HIS 33 HD2 -0.00 0.17 -0.12 -0.04 6.97 6.97 1ilpA1 HIS 33 HE1 -0.00 0.16 0.00 -0.04 7.75 7.87 1ilpA1 CYS 34 H -0.27 0.03 -0.11 -0.55 8.50 7.61 1ilpA1 CYS 34 HA -0.23 0.19 0.80 -0.75 4.58 4.59 1ilpA1 CYS 34 HB2 -1.10 -0.06 -0.16 -0.04 2.97 1.60 1ilpA1 CYS 34 HB3 -0.35 -0.01 0.03 -0.04 2.97 2.60 1ilpA1 ALA 35 H -0.09 0.19 0.06 -0.55 8.40 8.01 1ilpA1 ALA 35 HA -0.04 0.24 0.71 -0.75 4.34 4.49 1ilpA1 ALA 35 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1ilpA1 ASN 36 H -0.08 -0.00 -0.54 -0.55 8.53 7.36 1ilpA1 ASN 36 HA -0.03 0.23 0.75 -0.75 4.76 4.96 1ilpA1 ASN 36 HB2 -0.04 0.02 0.00 -0.04 2.88 2.82 1ilpA1 ASN 36 HB3 -0.03 -0.05 0.20 -0.04 2.79 2.87 1ilpA1 ASN 36 HD21 -0.04 0.01 -0.06 -0.04 7.03 6.91 1ilpA1 ASN 36 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 1ilpA1 THR 37 H -0.02 0.20 0.16 -0.55 8.28 8.07 1ilpA1 THR 37 HA -0.01 0.25 0.93 -0.75 4.39 4.80 1ilpA1 THR 37 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1ilpA1 THR 37 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1ilpA1 GLU 38 H 0.00 0.59 0.22 -0.55 8.60 8.87 1ilpA1 GLU 38 HA -0.01 0.14 0.92 -0.75 4.29 4.59 1ilpA1 GLU 38 HB2 0.02 -0.04 0.04 -0.04 2.09 2.08 1ilpA1 GLU 38 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1ilpA1 GLU 38 HG2 -0.02 0.17 -0.59 -0.04 2.34 1.85 1ilpA1 GLU 38 HG3 -0.01 0.05 -0.30 -0.04 2.34 2.04 1ilpA1 ILE 39 H -0.01 0.25 0.23 -0.55 8.25 8.17 1ilpA1 ILE 39 HA -0.00 0.14 0.93 -0.75 4.18 4.49 1ilpA1 ILE 39 HB -0.03 0.01 0.09 -0.04 1.89 1.92 1ilpA1 ILE 39 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.46 1ilpA1 ILE 39 HG13 -0.02 -0.06 -0.09 -0.04 1.21 0.99 1ilpA1 ILE 39 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 1ilpA1 ILE 39 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 1ilpA1 ILE 40 H -0.01 0.74 0.51 -0.55 8.25 8.94 1ilpA1 ILE 40 HA 0.00 0.14 1.01 -0.75 4.18 4.58 1ilpA1 ILE 40 HB -0.00 0.00 0.03 -0.04 1.89 1.88 1ilpA1 ILE 40 HG12 0.02 0.03 -0.45 -0.04 1.49 1.05 1ilpA1 ILE 40 HG13 0.01 0.07 -0.22 -0.04 1.21 1.02 1ilpA1 ILE 40 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1ilpA1 ILE 40 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1ilpA1 VAL 41 H -0.03 0.63 0.40 -0.55 8.24 8.69 1ilpA1 VAL 41 HA -0.09 0.11 0.86 -0.75 4.13 4.26 1ilpA1 VAL 41 HB -0.07 0.00 -0.31 -0.04 2.12 1.70 1ilpA1 VAL 41 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 1ilpA1 VAL 41 HG23 -0.16 0.05 -0.01 -0.04 0.95 0.79 1ilpA1 LYS 42 H -0.09 0.57 0.29 -0.55 8.42 8.64 1ilpA1 LYS 42 HA -0.05 0.12 0.87 -0.75 4.32 4.51 1ilpA1 LYS 42 HB2 -0.04 -0.01 0.12 -0.04 1.87 1.90 1ilpA1 LYS 42 HB3 -0.04 -0.16 0.23 -0.04 1.79 1.78 1ilpA1 LYS 42 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1ilpA1 LYS 42 HG3 -0.02 0.12 -0.08 -0.04 1.46 1.44 1ilpA1 LYS 42 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 1ilpA1 LYS 42 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1ilpA1 LYS 42 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1ilpA1 LYS 42 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1ilpA1 LEU 43 H -0.06 0.59 0.35 -0.55 8.37 8.71 1ilpA1 LEU 43 HA -0.05 0.15 0.66 -0.75 4.35 4.36 1ilpA1 LEU 43 HB2 -0.15 0.04 -0.08 -0.04 1.64 1.41 1ilpA1 LEU 43 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.51 1ilpA1 LEU 43 HG -0.10 -0.28 -0.12 -0.04 1.64 1.10 1ilpA1 LEU 43 HD13 -0.22 0.02 0.03 -0.04 0.93 0.72 1ilpA1 LEU 43 HD23 -0.18 0.02 -0.07 -0.04 0.89 0.62 1ilpA1 SER 44 H 0.06 0.46 0.29 -0.55 8.46 8.72 1ilpA1 SER 44 HA 0.03 0.07 0.34 -0.75 4.49 4.18 1ilpA1 SER 44 HB2 0.09 0.01 0.05 -0.04 3.95 4.06 1ilpA1 SER 44 HB3 0.10 0.16 0.14 -0.04 3.93 4.29 1ilpA1 ASP 45 H -0.01 -0.01 -0.30 -0.55 8.40 7.53 1ilpA1 ASP 45 HA -0.00 0.05 0.40 -0.75 4.63 4.32 1ilpA1 ASP 45 HB2 -0.08 -0.03 0.04 -0.04 2.71 2.60 1ilpA1 ASP 45 HB3 -0.06 -0.07 -0.06 -0.04 2.70 2.47 1ilpA1 GLY 46 H -0.02 0.19 -0.25 -0.55 8.43 7.81 1ilpA1 GLY 46 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1ilpA1 GLY 46 HA3 -0.00 0.14 0.79 -0.51 4.01 4.43 1ilpA1 ARG 47 H -0.03 0.34 0.28 -0.55 8.46 8.50 1ilpA1 ARG 47 HA -0.02 0.12 0.52 -0.75 4.34 4.21 1ilpA1 ARG 47 HB2 -0.02 -0.05 0.21 -0.04 1.90 2.00 1ilpA1 ARG 47 HB3 -0.02 0.17 -0.10 -0.04 1.80 1.81 1ilpA1 ARG 47 HG2 -0.04 -0.10 -0.25 -0.04 1.67 1.24 1ilpA1 ARG 47 HG3 -0.05 -0.02 -0.20 -0.04 1.67 1.35 1ilpA1 ARG 47 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 1ilpA1 ARG 47 HD3 -0.05 -0.06 -0.08 -0.04 3.22 3.00 1ilpA1 GLU 48 H -0.02 0.19 0.22 -0.55 8.60 8.43 1ilpA1 GLU 48 HA -0.04 0.18 1.02 -0.75 4.29 4.70 1ilpA1 GLU 48 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 1ilpA1 GLU 48 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1ilpA1 GLU 48 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 1ilpA1 GLU 48 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1ilpA1 LEU 49 H -0.04 0.51 0.39 -0.55 8.37 8.68 1ilpA1 LEU 49 HA -0.01 0.10 0.71 -0.75 4.35 4.40 1ilpA1 LEU 49 HB2 -0.15 0.04 -0.26 -0.04 1.64 1.23 1ilpA1 LEU 49 HB3 -0.15 0.06 -0.03 -0.04 1.64 1.48 1ilpA1 LEU 49 HG -0.15 0.00 -0.18 -0.04 1.64 1.27 1ilpA1 LEU 49 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 1ilpA1 LEU 49 HD23 -0.99 -0.00 -0.09 -0.04 0.89 -0.23 1ilpA1 CYS 50 H 0.07 0.20 0.18 -0.55 8.50 8.40 1ilpA1 CYS 50 HA 0.03 0.17 1.05 -0.75 4.58 5.08 1ilpA1 CYS 50 HB2 0.06 0.02 0.24 -0.04 2.97 3.24 1ilpA1 CYS 50 HB3 0.05 0.06 0.09 -0.04 2.97 3.14 1ilpA1 LEU 51 H 0.04 0.56 0.24 -0.55 8.37 8.66 1ilpA1 LEU 51 HA 0.19 0.12 0.81 -0.75 4.35 4.72 1ilpA1 LEU 51 HB2 -0.02 -0.01 -0.09 -0.04 1.64 1.48 1ilpA1 LEU 51 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1ilpA1 LEU 51 HG 0.06 0.00 -0.25 -0.04 1.64 1.41 1ilpA1 LEU 51 HD13 0.10 0.01 -0.16 -0.04 0.93 0.84 1ilpA1 LEU 51 HD23 0.36 0.02 -0.31 -0.04 0.89 0.92 1ilpA1 ASP 52 H -0.05 0.18 0.11 -0.55 8.40 8.09 1ilpA1 ASP 52 HA -0.03 0.29 0.89 -0.75 4.63 5.02 1ilpA1 ASP 52 HB2 0.03 0.01 0.02 -0.04 2.71 2.73 1ilpA1 ASP 52 HB3 -0.06 -0.06 0.17 -0.04 2.70 2.71 1ilpA1 PRO 53 HA -0.16 0.06 0.29 -0.51 4.44 4.12 1ilpA1 PRO 53 HB2 -0.06 0.07 -0.03 -0.04 2.28 2.22 1ilpA1 PRO 53 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1ilpA1 PRO 53 HG2 -0.04 0.10 0.03 -0.04 2.03 2.08 1ilpA1 PRO 53 HG3 -0.04 0.00 0.00 -0.04 2.03 1.95 1ilpA1 PRO 53 HD2 -0.04 0.13 0.26 -0.04 3.68 3.99 1ilpA1 PRO 53 HD3 -0.05 0.27 0.22 -0.04 3.65 4.05 1ilpA1 LYS 54 H -0.10 -0.08 -1.13 -0.55 8.42 6.55 1ilpA1 LYS 54 HA -0.07 0.13 0.45 -0.75 4.32 4.08 1ilpA1 LYS 54 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 1ilpA1 LYS 54 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.64 1ilpA1 LYS 54 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 1ilpA1 LYS 54 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 1ilpA1 LYS 54 HD2 -0.01 0.01 0.00 -0.04 1.69 1.64 1ilpA1 LYS 54 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1ilpA1 LYS 54 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1ilpA1 LYS 54 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 1ilpA1 GLU 55 H -0.26 0.51 -0.20 -0.55 8.60 8.11 1ilpA1 GLU 55 HA -0.13 0.17 0.84 -0.75 4.29 4.42 1ilpA1 GLU 55 HB2 -1.08 -0.03 0.12 -0.04 2.09 1.06 1ilpA1 GLU 55 HB3 -0.56 -0.05 0.09 -0.04 1.99 1.42 1ilpA1 GLU 55 HG2 -0.07 -0.03 -0.23 -0.04 2.34 1.97 1ilpA1 GLU 55 HG3 -0.11 -0.01 0.05 -0.04 2.34 2.23 1ilpA1 ASN 56 H -0.07 0.22 0.19 -0.55 8.53 8.32 1ilpA1 ASN 56 HA -0.09 0.16 0.42 -0.75 4.76 4.49 1ilpA1 ASN 56 HB2 0.04 -0.01 0.19 -0.04 2.88 3.06 1ilpA1 ASN 56 HB3 0.03 0.04 -0.02 -0.04 2.79 2.80 1ilpA1 ASN 56 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1ilpA1 ASN 56 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 1ilpA1 TRP 57 H 0.03 0.14 -0.05 -0.55 7.97 7.54 1ilpA1 TRP 57 HA -0.01 0.10 0.41 -0.75 4.62 4.36 1ilpA1 TRP 57 HB2 -0.06 0.07 0.10 -0.04 3.23 3.30 1ilpA1 TRP 57 HB3 -0.04 0.05 0.13 -0.04 3.23 3.32 1ilpA1 TRP 57 HD1 -0.05 -0.01 0.08 -0.04 7.22 7.20 1ilpA1 TRP 57 HE1 -0.07 0.06 0.05 -0.04 10.20 10.19 1ilpA1 TRP 57 HE3 -0.07 -0.01 -0.39 -0.04 7.59 7.07 1ilpA1 TRP 57 HZ2 -0.14 0.01 -0.14 -0.04 7.44 7.13 1ilpA1 TRP 57 HZ3 0.05 -0.02 -0.07 -0.04 7.13 7.05 1ilpA1 TRP 57 HH2 -0.06 0.09 -0.03 -0.04 7.19 7.15 1ilpA1 VAL 58 H -0.97 0.17 -0.72 -0.55 8.24 6.18 1ilpA1 VAL 58 HA -0.44 0.07 0.46 -0.75 4.13 3.47 1ilpA1 VAL 58 HB -0.71 0.29 0.08 -0.04 2.12 1.74 1ilpA1 VAL 58 HG13 -0.24 -0.03 -0.33 -0.04 0.97 0.33 1ilpA1 VAL 58 HG23 -1.69 -0.04 -0.03 -0.04 0.95 -0.85 1ilpA1 GLN 59 H -0.23 0.36 -0.11 -0.55 8.47 7.95 1ilpA1 GLN 59 HA -0.06 0.04 0.40 -0.75 4.36 3.99 1ilpA1 GLN 59 HB2 -0.10 0.08 0.14 -0.04 2.15 2.23 1ilpA1 GLN 59 HB3 -0.05 0.08 0.05 -0.04 2.02 2.06 1ilpA1 GLN 59 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.39 1ilpA1 GLN 59 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.37 1ilpA1 GLN 59 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1ilpA1 GLN 59 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1ilpA1 ARG 60 H -0.00 0.19 -0.68 -0.55 8.46 7.41 1ilpA1 ARG 60 HA 0.04 0.14 0.60 -0.75 4.34 4.36 1ilpA1 ARG 60 HB2 0.08 0.08 0.10 -0.04 1.90 2.13 1ilpA1 ARG 60 HB3 0.12 0.03 0.06 -0.04 1.80 1.97 1ilpA1 ARG 60 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.67 1ilpA1 ARG 60 HG3 0.05 0.02 -0.02 -0.04 1.67 1.67 1ilpA1 ARG 60 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.20 1ilpA1 ARG 60 HD3 0.09 0.00 -0.01 -0.04 3.22 3.26 1ilpA1 VAL 61 H 0.15 0.59 0.10 -0.55 8.24 8.54 1ilpA1 VAL 61 HA 0.14 0.03 0.38 -0.75 4.13 3.92 1ilpA1 VAL 61 HB 0.19 -0.09 -0.10 -0.04 2.12 2.08 1ilpA1 VAL 61 HG13 0.22 0.08 0.07 -0.04 0.97 1.30 1ilpA1 VAL 61 HG23 0.27 -0.01 -0.05 -0.04 0.95 1.12 1ilpA1 VAL 62 H 0.07 0.36 -0.48 -0.55 8.24 7.64 1ilpA1 VAL 62 HA 0.11 0.05 0.45 -0.75 4.13 3.99 1ilpA1 VAL 62 HB 0.01 0.12 0.05 -0.04 2.12 2.26 1ilpA1 VAL 62 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 1ilpA1 VAL 62 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 1ilpA1 GLU 63 H 0.06 0.24 -0.42 -0.55 8.60 7.93 1ilpA1 GLU 63 HA 0.05 -0.00 0.41 -0.75 4.29 4.00 1ilpA1 GLU 63 HB2 0.03 0.14 0.24 -0.04 2.09 2.46 1ilpA1 GLU 63 HB3 0.04 0.07 0.28 -0.04 1.99 2.34 1ilpA1 GLU 63 HG2 0.03 -0.02 -0.20 -0.04 2.34 2.11 1ilpA1 GLU 63 HG3 0.03 -0.07 0.06 -0.04 2.34 2.31 1ilpA1 LYS 64 H 0.09 0.63 -0.23 -0.55 8.42 8.36 1ilpA1 LYS 64 HA 0.04 0.02 0.38 -0.75 4.32 4.02 1ilpA1 LYS 64 HB2 0.10 0.10 0.13 -0.04 1.87 2.15 1ilpA1 LYS 64 HB3 0.09 -0.01 -0.06 -0.04 1.79 1.77 1ilpA1 LYS 64 HG2 0.04 -0.01 0.02 -0.04 1.46 1.48 1ilpA1 LYS 64 HG3 0.06 0.01 -0.00 -0.04 1.46 1.48 1ilpA1 LYS 64 HD2 0.09 -0.02 -0.03 -0.04 1.69 1.68 1ilpA1 LYS 64 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.68 1ilpA1 LYS 64 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1ilpA1 LYS 64 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1ilpA1 PHE 65 H 0.21 0.37 -0.31 -0.55 8.34 8.06 1ilpA1 PHE 65 HA 0.03 0.04 0.38 -0.75 4.62 4.32 1ilpA1 PHE 65 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 1ilpA1 PHE 65 HB3 0.03 0.16 0.15 -0.04 3.06 3.35 1ilpA1 PHE 65 HD2 0.02 0.05 -0.09 -0.04 7.28 7.22 1ilpA1 PHE 65 HE2 0.02 0.05 -0.11 -0.04 7.38 7.30 1ilpA1 PHE 65 HZ 0.02 0.11 -0.12 -0.04 7.32 7.28 1ilpA1 LEU 66 H 0.12 0.45 -0.26 -0.55 8.37 8.13 1ilpA1 LEU 66 HA -0.18 0.03 0.43 -0.75 4.35 3.88 1ilpA1 LEU 66 HB2 0.04 0.14 0.18 -0.04 1.64 1.96 1ilpA1 LEU 66 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.55 1ilpA1 LEU 66 HG 0.16 -0.03 -0.01 -0.04 1.64 1.72 1ilpA1 LEU 66 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.92 1ilpA1 LEU 66 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1ilpA1 LYS 67 H -0.02 0.56 -0.07 -0.55 8.42 8.34 1ilpA1 LYS 67 HA -0.04 0.02 0.45 -0.75 4.32 3.99 1ilpA1 LYS 67 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 1ilpA1 LYS 67 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 1ilpA1 LYS 67 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 1ilpA1 LYS 67 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 1ilpA1 LYS 67 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1ilpA1 LYS 67 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1ilpA1 LYS 67 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1ilpA1 LYS 67 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1ilpA1 ARG 68 H -0.10 0.51 -0.39 -0.55 8.46 7.92 1ilpA1 ARG 68 HA -0.06 0.05 0.59 -0.75 4.34 4.17 1ilpA1 ARG 68 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.84 1ilpA1 ARG 68 HB3 -0.12 0.08 0.16 -0.04 1.80 1.88 1ilpA1 ARG 68 HG2 -0.06 0.04 -0.15 -0.04 1.67 1.47 1ilpA1 ARG 68 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.55 1ilpA1 ARG 68 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1ilpA1 ARG 68 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1ilpA1 ALA 69 H -0.37 0.72 0.08 -0.55 8.40 8.28 1ilpA1 ALA 69 HA -0.20 0.05 0.46 -0.75 4.34 3.90 1ilpA1 ALA 69 HB3 -0.52 0.05 0.10 -0.04 1.41 1.00 1ilpA1 GLU 70 H -0.14 0.29 -0.48 -0.55 8.60 7.73 1ilpA1 GLU 70 HA -0.06 0.08 0.56 -0.75 4.29 4.11 1ilpA1 GLU 70 HB2 -0.06 0.03 0.09 -0.04 2.09 2.11 1ilpA1 GLU 70 HB3 -0.05 0.01 0.10 -0.04 1.99 2.01 1ilpA1 GLU 70 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.07 1ilpA1 GLU 70 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.28 1ilpA1 ASN 71 H -0.06 0.32 -0.20 -0.55 8.53 8.04 1ilpA1 ASN 71 HA -0.03 0.02 0.45 -0.75 4.76 4.45 1ilpA1 ASN 71 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 1ilpA1 ASN 71 HB3 -0.04 0.10 0.20 -0.04 2.79 3.01 1ilpA1 ASN 71 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.01 1ilpA1 ASN 71 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.66 1ilpA1 SER 72 H -0.06 0.32 -0.52 -0.55 8.46 7.65 1ilpA1 SER 72 HA -0.03 -0.00 0.18 -0.75 4.49 3.88 1ilpA1 SER 72 HB2 -0.06 0.20 0.11 -0.04 3.95 4.15 1ilpA1 SER 72 HB3 -0.04 0.03 0.04 -0.04 3.93 3.91