============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 -12.954 -8.989 39.638 -99.200 -91.000 TYR 7 0.840 -16.041 -1.942 41.202 -99.200 -91.000 HIS 15 0.900 -23.430 3.942 41.921 -99.200 -91.000 TRP 22 1.040 -19.491 3.986 38.965 -99.200 -91.000 TRP6 22 1.020 -20.011 2.332 40.619 -99.200 -91.000 HIS 26 0.900 -18.937 -5.757 25.506 -99.200 -91.000 HIS 27 0.900 -15.025 -9.799 33.723 -99.200 -91.000 TYR 30 0.840 -14.710 1.173 31.031 -99.200 -91.000 PHE 35 1.000 -15.927 10.182 28.447 -99.200 -91.000 HIS 39 0.900 -12.501 13.573 26.706 -99.200 -91.000 PHE 58 1.000 -17.945 4.466 27.150 -99.200 -91.000 HIS 63 0.900 -9.826 12.236 23.875 -99.200 -91.000 TYR 74 0.840 -11.497 9.386 31.971 -99.200 -91.000 HIS 80 0.900 -18.416 -11.454 42.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ieuA9 ASP 1 HA -0.02 -0.04 0.09 -0.75 4.63 3.92 1ieuA9 ASP 1 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.67 1ieuA9 ASP 1 HB3 -0.02 -0.01 0.14 -0.04 2.70 2.77 1ieuA9 LYS 2 H -0.02 0.23 0.05 -0.55 8.42 8.13 1ieuA9 LYS 2 HA -0.04 0.16 0.95 -0.75 4.32 4.64 1ieuA9 LYS 2 HB2 -0.02 -0.02 0.16 -0.04 1.87 1.94 1ieuA9 LYS 2 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1ieuA9 LYS 2 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.32 1ieuA9 LYS 2 HG3 -0.02 -0.00 -0.36 -0.04 1.46 1.03 1ieuA9 LYS 2 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 1ieuA9 LYS 2 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 1ieuA9 LYS 2 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ieuA9 LYS 2 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 1ieuA9 ASP 3 H -0.06 0.35 0.12 -0.55 8.40 8.26 1ieuA9 ASP 3 HA -0.05 0.03 0.40 -0.75 4.63 4.25 1ieuA9 ASP 3 HB2 -0.02 0.19 -0.20 -0.04 2.71 2.63 1ieuA9 ASP 3 HB3 -0.03 -0.00 -0.22 -0.04 2.70 2.40 1ieuA9 VAL 4 H -0.12 0.11 0.11 -0.55 8.24 7.79 1ieuA9 VAL 4 HA -0.24 0.09 0.47 -0.75 4.13 3.70 1ieuA9 VAL 4 HB -0.32 0.00 0.11 -0.04 2.12 1.87 1ieuA9 VAL 4 HG13 -0.74 -0.03 -0.25 -0.04 0.97 -0.09 1ieuA9 VAL 4 HG23 -0.15 0.02 -0.01 -0.04 0.95 0.77 1ieuA9 LYS 5 H -0.32 0.23 0.26 -0.55 8.42 8.03 1ieuA9 LYS 5 HA -0.29 0.13 0.77 -0.75 4.32 4.18 1ieuA9 LYS 5 HB2 -0.27 0.03 0.20 -0.04 1.87 1.78 1ieuA9 LYS 5 HB3 -0.43 0.01 -0.00 -0.04 1.79 1.32 1ieuA9 LYS 5 HG2 -0.13 0.00 -0.02 -0.04 1.46 1.27 1ieuA9 LYS 5 HG3 -0.14 0.12 -0.03 -0.04 1.46 1.36 1ieuA9 LYS 5 HD2 -0.10 -0.03 -0.00 -0.04 1.69 1.51 1ieuA9 LYS 5 HD3 -0.07 0.01 -0.00 -0.04 1.68 1.58 1ieuA9 LYS 5 HE2 -0.06 0.05 0.04 -0.04 2.99 2.97 1ieuA9 LYS 5 HE3 -0.08 -0.00 0.05 -0.04 2.99 2.92 1ieuA9 TYR 6 H -0.09 0.18 0.08 -0.55 8.29 7.90 1ieuA9 TYR 6 HA -0.30 0.27 0.48 -0.75 4.56 4.25 1ieuA9 TYR 6 HB2 0.09 -0.02 -0.03 -0.04 3.06 3.06 1ieuA9 TYR 6 HB3 0.04 -0.09 -0.31 -0.04 2.98 2.57 1ieuA9 TYR 6 HD2 -0.10 -0.00 -0.43 -0.04 7.15 6.58 1ieuA9 TYR 6 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 1ieuA9 TYR 7 H 0.20 0.32 0.23 -0.55 8.29 8.49 1ieuA9 TYR 7 HA 0.06 0.18 0.91 -0.75 4.56 4.96 1ieuA9 TYR 7 HB2 0.10 -0.03 0.02 -0.04 3.06 3.11 1ieuA9 TYR 7 HB3 0.11 -0.00 0.01 -0.04 2.98 3.06 1ieuA9 TYR 7 HD2 -0.09 0.03 -0.04 -0.04 7.15 7.01 1ieuA9 TYR 7 HE2 -0.26 -0.14 -0.08 -0.04 6.85 6.33 1ieuA9 THR 8 H 0.10 0.18 0.13 -0.55 8.28 8.14 1ieuA9 THR 8 HA 0.05 0.06 0.41 -0.75 4.39 4.16 1ieuA9 THR 8 HB 0.02 -0.09 0.11 -0.04 4.32 4.33 1ieuA9 THR 8 HG23 -0.14 0.05 0.06 -0.04 1.22 1.14 1ieuA9 LEU 9 H 0.08 0.18 0.18 -0.55 8.37 8.26 1ieuA9 LEU 9 HA 0.11 0.11 0.40 -0.75 4.35 4.21 1ieuA9 LEU 9 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1ieuA9 LEU 9 HB3 0.06 0.08 0.05 -0.04 1.64 1.79 1ieuA9 LEU 9 HG 0.09 -0.10 0.13 -0.04 1.64 1.72 1ieuA9 LEU 9 HD13 0.06 0.03 0.02 -0.04 0.93 1.00 1ieuA9 LEU 9 HD23 0.10 0.02 -0.00 -0.04 0.89 0.97 1ieuA9 GLU 10 H 0.06 0.03 -0.23 -0.55 8.60 7.90 1ieuA9 GLU 10 HA 0.04 0.14 0.40 -0.75 4.29 4.12 1ieuA9 GLU 10 HB2 0.04 -0.08 0.03 -0.04 2.09 2.05 1ieuA9 GLU 10 HB3 0.04 0.09 -0.05 -0.04 1.99 2.03 1ieuA9 GLU 10 HG2 0.03 0.07 0.00 -0.04 2.34 2.39 1ieuA9 GLU 10 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1ieuA9 GLU 11 H 0.11 0.08 -0.42 -0.55 8.60 7.83 1ieuA9 GLU 11 HA 0.14 0.11 0.36 -0.75 4.29 4.14 1ieuA9 GLU 11 HB2 0.24 0.11 0.06 -0.04 2.09 2.45 1ieuA9 GLU 11 HB3 0.37 0.04 -0.11 -0.04 1.99 2.25 1ieuA9 GLU 11 HG2 0.17 0.07 0.01 -0.04 2.34 2.55 1ieuA9 GLU 11 HG3 0.14 -0.11 0.04 -0.04 2.34 2.37 1ieuA9 ILE 12 H 0.14 0.28 -0.21 -0.55 8.25 7.91 1ieuA9 ILE 12 HA -0.51 0.05 0.34 -0.75 4.18 3.32 1ieuA9 ILE 12 HB 0.09 0.06 -0.05 -0.04 1.89 1.95 1ieuA9 ILE 12 HG12 0.45 -0.06 -0.11 -0.04 1.49 1.73 1ieuA9 ILE 12 HG13 0.46 -0.07 -0.13 -0.04 1.21 1.43 1ieuA9 ILE 12 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.86 1ieuA9 ILE 12 HD13 0.21 0.03 -0.11 -0.04 0.88 0.97 1ieuA9 GLN 13 H 0.03 0.16 -0.63 -0.55 8.47 7.49 1ieuA9 GLN 13 HA -0.01 0.03 0.47 -0.75 4.36 4.10 1ieuA9 GLN 13 HB2 0.03 -0.02 0.20 -0.04 2.15 2.32 1ieuA9 GLN 13 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1ieuA9 GLN 13 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1ieuA9 GLN 13 HG3 0.03 0.02 -0.00 -0.04 2.39 2.39 1ieuA9 GLN 13 HE21 0.03 -0.06 -0.13 -0.04 6.97 6.77 1ieuA9 GLN 13 HE22 0.03 -0.00 -0.08 -0.04 7.69 7.60 1ieuA9 LYS 14 H 0.04 0.35 -0.31 -0.55 8.42 7.94 1ieuA9 LYS 14 HA -0.03 0.11 0.63 -0.75 4.32 4.28 1ieuA9 LYS 14 HB2 0.02 0.01 0.12 -0.04 1.87 1.99 1ieuA9 LYS 14 HB3 0.03 -0.00 0.22 -0.04 1.79 2.00 1ieuA9 LYS 14 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 1ieuA9 LYS 14 HG3 -0.07 0.02 0.07 -0.04 1.46 1.45 1ieuA9 LYS 14 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1ieuA9 LYS 14 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.63 1ieuA9 LYS 14 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1ieuA9 LYS 14 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1ieuA9 HIS 15 H -0.04 0.42 -0.58 -0.55 8.41 7.67 1ieuA9 HIS 15 HA -0.25 0.14 0.68 -0.75 4.63 4.44 1ieuA9 HIS 15 HB2 -0.52 0.20 -0.08 -0.04 3.26 2.82 1ieuA9 HIS 15 HB3 -0.60 -0.25 0.20 -0.04 3.20 2.51 1ieuA9 HIS 15 HD2 -0.88 -0.07 -0.00 -0.04 6.97 5.97 1ieuA9 HIS 15 HE1 -0.04 -0.07 -0.03 -0.04 7.75 7.57 1ieuA9 LYS 16 H -0.14 0.17 0.19 -0.55 8.42 8.09 1ieuA9 LYS 16 HA -0.06 -0.05 0.20 -0.75 4.32 3.67 1ieuA9 LYS 16 HB2 -0.06 -0.05 -0.22 -0.04 1.87 1.50 1ieuA9 LYS 16 HB3 -0.05 0.21 0.33 -0.04 1.79 2.24 1ieuA9 LYS 16 HG2 -0.03 -0.07 0.12 -0.04 1.46 1.45 1ieuA9 LYS 16 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1ieuA9 LYS 16 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 1ieuA9 LYS 16 HD3 -0.03 0.06 0.09 -0.04 1.68 1.76 1ieuA9 LYS 16 HE2 -0.02 0.00 0.05 -0.04 2.99 2.98 1ieuA9 LYS 16 HE3 -0.02 -0.04 0.08 -0.04 2.99 2.96 1ieuA9 ASP 17 H -0.12 0.18 -0.18 -0.55 8.40 7.73 1ieuA9 ASP 17 HA -0.06 0.13 0.72 -0.75 4.63 4.67 1ieuA9 ASP 17 HB2 -0.12 0.01 0.12 -0.04 2.71 2.68 1ieuA9 ASP 17 HB3 -0.07 -0.02 0.11 -0.04 2.70 2.68 1ieuA9 SER 18 H -0.03 0.20 -0.17 -0.55 8.46 7.92 1ieuA9 SER 18 HA -0.02 -0.09 0.34 -0.75 4.49 3.98 1ieuA9 SER 18 HB2 -0.02 -0.06 -0.18 -0.04 3.95 3.64 1ieuA9 SER 18 HB3 -0.02 0.20 0.26 -0.04 3.93 4.32 1ieuA9 LYS 19 H -0.00 0.01 -0.03 -0.55 8.42 7.84 1ieuA9 LYS 19 HA 0.02 -0.07 0.28 -0.75 4.32 3.79 1ieuA9 LYS 19 HB2 0.00 -0.05 -0.29 -0.04 1.87 1.49 1ieuA9 LYS 19 HB3 0.01 0.20 0.04 -0.04 1.79 2.00 1ieuA9 LYS 19 HG2 0.04 -0.11 0.14 -0.04 1.46 1.49 1ieuA9 LYS 19 HG3 0.02 -0.05 0.08 -0.04 1.46 1.48 1ieuA9 LYS 19 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1ieuA9 LYS 19 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1ieuA9 LYS 19 HE2 0.02 0.07 -0.02 -0.04 2.99 3.01 1ieuA9 LYS 19 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1ieuA9 SER 20 H 0.06 0.05 0.11 -0.55 8.46 8.14 1ieuA9 SER 20 HA 0.12 -0.12 0.42 -0.75 4.49 4.15 1ieuA9 SER 20 HB2 0.02 0.32 -0.31 -0.04 3.95 3.93 1ieuA9 SER 20 HB3 0.05 -0.02 0.16 -0.04 3.93 4.07 1ieuA9 THR 21 H 0.16 0.16 0.08 -0.55 8.28 8.14 1ieuA9 THR 21 HA -0.25 0.11 0.51 -0.75 4.39 4.00 1ieuA9 THR 21 HB -0.04 0.12 -0.36 -0.04 4.32 4.00 1ieuA9 THR 21 HG23 0.06 -0.01 -0.29 -0.04 1.22 0.94 1ieuA9 TRP 22 H -0.26 0.25 0.17 -0.55 7.97 7.58 1ieuA9 TRP 22 HA 0.07 0.38 1.12 -0.75 4.62 5.43 1ieuA9 TRP 22 HB2 -0.08 0.02 -0.11 -0.04 3.23 3.02 1ieuA9 TRP 22 HB3 -0.04 -0.12 -0.25 -0.04 3.23 2.79 1ieuA9 TRP 22 HD1 0.02 0.15 -0.57 -0.04 7.22 6.77 1ieuA9 TRP 22 HE1 0.02 0.03 -0.15 -0.04 10.20 10.05 1ieuA9 TRP 22 HE3 -0.30 -0.03 -0.13 -0.04 7.59 7.09 1ieuA9 TRP 22 HZ2 -0.08 0.03 -0.09 -0.04 7.44 7.27 1ieuA9 TRP 22 HZ3 -0.31 -0.08 -0.28 -0.04 7.13 6.41 1ieuA9 TRP 22 HH2 -0.25 0.02 -0.14 -0.04 7.19 6.78 1ieuA9 VAL 23 H 0.33 0.23 0.32 -0.55 8.24 8.58 1ieuA9 VAL 23 HA 0.15 0.24 0.90 -0.75 4.13 4.66 1ieuA9 VAL 23 HB 0.29 -0.03 -0.01 -0.04 2.12 2.33 1ieuA9 VAL 23 HG13 0.18 0.03 0.00 -0.04 0.97 1.14 1ieuA9 VAL 23 HG23 0.18 0.02 -0.20 -0.04 0.95 0.91 1ieuA9 ILE 24 H 0.09 0.22 0.17 -0.55 8.25 8.18 1ieuA9 ILE 24 HA 0.17 0.46 1.05 -0.75 4.18 5.10 1ieuA9 ILE 24 HB 0.03 0.01 0.15 -0.04 1.89 2.04 1ieuA9 ILE 24 HG12 0.10 -0.01 -0.05 -0.04 1.49 1.49 1ieuA9 ILE 24 HG13 0.14 0.06 -0.31 -0.04 1.21 1.06 1ieuA9 ILE 24 HG23 0.07 -0.02 0.01 -0.04 0.93 0.95 1ieuA9 ILE 24 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 1ieuA9 LEU 25 H 0.17 0.30 -0.06 -0.55 8.37 8.24 1ieuA9 LEU 25 HA 0.09 0.15 0.84 -0.75 4.35 4.68 1ieuA9 LEU 25 HB2 0.11 0.01 -0.01 -0.04 1.64 1.71 1ieuA9 LEU 25 HB3 0.06 0.05 0.13 -0.04 1.64 1.84 1ieuA9 LEU 25 HG -0.93 0.01 -0.11 -0.04 1.64 0.57 1ieuA9 LEU 25 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1ieuA9 LEU 25 HD23 -0.60 0.06 -0.72 -0.04 0.89 -0.41 1ieuA9 HIS 26 H -0.11 0.13 -0.24 -0.55 8.41 7.64 1ieuA9 HIS 26 HA 0.10 -0.02 0.35 -0.75 4.63 4.30 1ieuA9 HIS 26 HB2 0.07 0.25 0.25 -0.04 3.26 3.79 1ieuA9 HIS 26 HB3 0.07 -0.00 0.08 -0.04 3.20 3.30 1ieuA9 HIS 26 HD2 0.04 0.00 -0.00 -0.04 6.97 6.96 1ieuA9 HIS 26 HE1 0.03 -0.08 0.00 -0.04 7.75 7.66 1ieuA9 HIS 27 H 0.16 0.07 0.07 -0.55 8.41 8.16 1ieuA9 HIS 27 HA 0.11 -0.03 0.32 -0.75 4.63 4.28 1ieuA9 HIS 27 HB2 0.09 -0.05 -0.15 -0.04 3.26 3.11 1ieuA9 HIS 27 HB3 0.10 0.27 0.23 -0.04 3.20 3.76 1ieuA9 HIS 27 HD2 0.07 -0.03 -0.03 -0.04 6.97 6.93 1ieuA9 HIS 27 HE1 0.17 -0.01 0.03 -0.04 7.75 7.89 1ieuA9 LYS 28 H 0.12 0.09 -0.13 -0.55 8.42 7.93 1ieuA9 LYS 28 HA -0.02 0.09 0.69 -0.75 4.32 4.33 1ieuA9 LYS 28 HB2 0.30 -0.15 -0.26 -0.04 1.87 1.73 1ieuA9 LYS 28 HB3 0.16 0.05 -0.04 -0.04 1.79 1.92 1ieuA9 LYS 28 HG2 0.04 0.01 0.17 -0.04 1.46 1.63 1ieuA9 LYS 28 HG3 0.15 0.21 -0.55 -0.04 1.46 1.24 1ieuA9 LYS 28 HD2 0.19 0.00 -0.06 -0.04 1.69 1.78 1ieuA9 LYS 28 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1ieuA9 LYS 28 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 1ieuA9 LYS 28 HE3 0.11 0.08 0.01 -0.04 2.99 3.14 1ieuA9 VAL 29 H -0.07 0.56 0.22 -0.55 8.24 8.40 1ieuA9 VAL 29 HA 0.16 0.28 0.93 -0.75 4.13 4.74 1ieuA9 VAL 29 HB -0.22 -0.13 -0.02 -0.04 2.12 1.70 1ieuA9 VAL 29 HG13 -0.34 0.01 -0.12 -0.04 0.97 0.47 1ieuA9 VAL 29 HG23 0.20 -0.02 -0.40 -0.04 0.95 0.69 1ieuA9 TYR 30 H 0.29 0.33 0.23 -0.55 8.29 8.59 1ieuA9 TYR 30 HA -0.09 0.21 1.16 -0.75 4.56 5.09 1ieuA9 TYR 30 HB2 0.03 -0.17 0.22 -0.04 3.06 3.10 1ieuA9 TYR 30 HB3 -0.05 0.07 0.03 -0.04 2.98 2.99 1ieuA9 TYR 30 HD2 -0.15 0.03 -0.32 -0.04 7.15 6.67 1ieuA9 TYR 30 HE2 -0.15 -0.11 -0.14 -0.04 6.85 6.40 1ieuA9 ASP 31 H -0.21 0.14 0.04 -0.55 8.40 7.82 1ieuA9 ASP 31 HA 0.19 0.09 0.57 -0.75 4.63 4.73 1ieuA9 ASP 31 HB2 -0.68 -0.04 0.04 -0.04 2.71 1.99 1ieuA9 ASP 31 HB3 -0.16 0.06 0.13 -0.04 2.70 2.68 1ieuA9 LEU 32 H 0.33 0.45 0.26 -0.55 8.37 8.86 1ieuA9 LEU 32 HA 0.35 0.23 1.00 -0.75 4.35 5.17 1ieuA9 LEU 32 HB2 0.27 -0.07 0.24 -0.04 1.64 2.04 1ieuA9 LEU 32 HB3 0.07 -0.02 0.14 -0.04 1.64 1.79 1ieuA9 LEU 32 HG 0.24 0.05 -0.72 -0.04 1.64 1.17 1ieuA9 LEU 32 HD13 0.29 -0.01 0.09 -0.04 0.93 1.26 1ieuA9 LEU 32 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.71 1ieuA9 THR 33 H 0.23 0.28 -0.08 -0.55 8.28 8.17 1ieuA9 THR 33 HA 0.17 -0.02 0.56 -0.75 4.39 4.34 1ieuA9 THR 33 HB 0.13 0.05 0.13 -0.04 4.32 4.59 1ieuA9 THR 33 HG23 0.23 -0.01 0.04 -0.04 1.22 1.44 1ieuA9 LYS 34 H 0.23 0.11 -0.16 -0.55 8.42 8.04 1ieuA9 LYS 34 HA 0.10 0.19 0.65 -0.75 4.32 4.51 1ieuA9 LYS 34 HB2 0.27 0.01 0.07 -0.04 1.87 2.18 1ieuA9 LYS 34 HB3 0.21 0.05 -0.03 -0.04 1.79 1.98 1ieuA9 LYS 34 HG2 0.10 0.06 0.00 -0.04 1.46 1.58 1ieuA9 LYS 34 HG3 0.09 0.04 0.00 -0.04 1.46 1.55 1ieuA9 LYS 34 HD2 0.10 -0.05 -0.13 -0.04 1.69 1.57 1ieuA9 LYS 34 HD3 0.14 -0.01 0.00 -0.04 1.68 1.77 1ieuA9 LYS 34 HE2 0.07 0.03 -0.01 -0.04 2.99 3.03 1ieuA9 LYS 34 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 1ieuA9 PHE 35 H 0.26 0.09 -0.28 -0.55 8.34 7.86 1ieuA9 PHE 35 HA -0.09 0.08 0.42 -0.75 4.62 4.27 1ieuA9 PHE 35 HB2 -0.58 0.04 0.11 -0.04 3.15 2.68 1ieuA9 PHE 35 HB3 -0.04 0.14 0.11 -0.04 3.06 3.24 1ieuA9 PHE 35 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 1ieuA9 PHE 35 HE2 0.02 -0.11 0.02 -0.04 7.38 7.27 1ieuA9 PHE 35 HZ 0.10 -0.01 -0.04 -0.04 7.32 7.34 1ieuA9 LEU 36 H 0.10 0.25 -0.49 -0.55 8.37 7.68 1ieuA9 LEU 36 HA -0.07 -0.06 0.33 -0.75 4.35 3.80 1ieuA9 LEU 36 HB2 0.02 0.13 0.04 -0.04 1.64 1.79 1ieuA9 LEU 36 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 1ieuA9 LEU 36 HG 0.13 0.12 0.09 -0.04 1.64 1.94 1ieuA9 LEU 36 HD13 0.07 0.05 0.12 -0.04 0.93 1.12 1ieuA9 LEU 36 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.84 1ieuA9 GLU 37 H -0.06 0.27 -0.41 -0.55 8.60 7.86 1ieuA9 GLU 37 HA -0.11 0.18 0.82 -0.75 4.29 4.43 1ieuA9 GLU 37 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1ieuA9 GLU 37 HB3 -0.06 0.01 0.11 -0.04 1.99 2.02 1ieuA9 GLU 37 HG2 -0.05 0.07 -0.10 -0.04 2.34 2.22 1ieuA9 GLU 37 HG3 -0.02 -0.07 -0.16 -0.04 2.34 2.05 1ieuA9 GLU 38 H -0.21 0.07 -0.17 -0.55 8.60 7.75 1ieuA9 GLU 38 HA -0.27 0.09 0.57 -0.75 4.29 3.92 1ieuA9 GLU 38 HB2 0.01 0.06 -0.05 -0.04 2.09 2.07 1ieuA9 GLU 38 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1ieuA9 GLU 38 HG2 0.33 -0.04 -0.04 -0.04 2.34 2.55 1ieuA9 GLU 38 HG3 -0.36 0.04 0.10 -0.04 2.34 2.07 1ieuA9 HIS 39 H -0.49 0.24 -0.26 -0.55 8.41 7.35 1ieuA9 HIS 39 HA -0.17 0.21 0.54 -0.75 4.63 4.45 1ieuA9 HIS 39 HB2 -0.44 -0.11 0.08 -0.04 3.26 2.75 1ieuA9 HIS 39 HB3 -0.07 -0.01 0.04 -0.04 3.20 3.12 1ieuA9 HIS 39 HD2 -0.44 -0.01 0.02 -0.04 6.97 6.50 1ieuA9 HIS 39 HE1 0.36 -0.03 -0.07 -0.04 7.75 7.96 1ieuA9 PRO 40 HA -0.12 -0.06 0.62 -0.51 4.44 4.36 1ieuA9 PRO 40 HB2 -0.07 -0.02 0.10 -0.04 2.28 2.25 1ieuA9 PRO 40 HB3 -0.10 0.20 0.19 -0.04 2.02 2.26 1ieuA9 PRO 40 HG2 -0.08 0.01 0.11 -0.04 2.03 2.03 1ieuA9 PRO 40 HG3 -0.11 0.05 0.08 -0.04 2.03 2.01 1ieuA9 PRO 40 HD2 -0.13 0.14 -0.06 -0.04 3.68 3.59 1ieuA9 PRO 40 HD3 -0.21 0.12 -0.62 -0.04 3.65 2.90 1ieuA9 GLY 41 H -0.05 0.03 0.15 -0.55 8.43 8.01 1ieuA9 GLY 41 HA2 -0.02 -0.08 0.44 -0.51 4.01 3.84 1ieuA9 GLY 41 HA3 -0.02 0.21 0.68 -0.51 4.01 4.36 1ieuA9 GLY 42 H 0.00 0.11 0.17 -0.55 8.43 8.17 1ieuA9 GLY 42 HA2 0.02 0.02 0.31 -0.51 4.01 3.84 1ieuA9 GLY 42 HA3 0.03 0.25 0.82 -0.51 4.01 4.60 1ieuA9 GLU 43 H 0.01 0.14 0.14 -0.55 8.60 8.35 1ieuA9 GLU 43 HA 0.02 0.13 0.44 -0.75 4.29 4.12 1ieuA9 GLU 43 HB2 0.09 0.00 -0.31 -0.04 2.09 1.83 1ieuA9 GLU 43 HB3 0.07 -0.10 0.05 -0.04 1.99 1.97 1ieuA9 GLU 43 HG2 0.04 -0.01 0.25 -0.04 2.34 2.58 1ieuA9 GLU 43 HG3 0.06 0.15 -0.00 -0.04 2.34 2.51 1ieuA9 GLU 44 H 0.01 0.15 0.10 -0.55 8.60 8.31 1ieuA9 GLU 44 HA -0.05 0.12 0.71 -0.75 4.29 4.32 1ieuA9 GLU 44 HB2 -0.05 -0.01 0.27 -0.04 2.09 2.26 1ieuA9 GLU 44 HB3 -0.12 0.03 0.26 -0.04 1.99 2.12 1ieuA9 GLU 44 HG2 -0.04 0.00 0.02 -0.04 2.34 2.29 1ieuA9 GLU 44 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.22 1ieuA9 VAL 45 H 0.00 0.20 -0.44 -0.55 8.24 7.46 1ieuA9 VAL 45 HA 0.19 0.05 0.24 -0.75 4.13 3.85 1ieuA9 VAL 45 HB 0.07 -0.10 0.12 -0.04 2.12 2.17 1ieuA9 VAL 45 HG13 0.12 0.15 0.02 -0.04 0.97 1.21 1ieuA9 VAL 45 HG23 -0.05 -0.03 0.04 -0.04 0.95 0.87 1ieuA9 LEU 46 H 0.36 0.11 0.03 -0.55 8.37 8.33 1ieuA9 LEU 46 HA -0.08 0.11 0.24 -0.75 4.35 3.87 1ieuA9 LEU 46 HB2 0.33 -0.05 0.05 -0.04 1.64 1.92 1ieuA9 LEU 46 HB3 0.12 0.01 -0.13 -0.04 1.64 1.59 1ieuA9 LEU 46 HG 0.08 0.02 -0.07 -0.04 1.64 1.64 1ieuA9 LEU 46 HD13 0.26 -0.01 -0.10 -0.04 0.93 1.03 1ieuA9 LEU 46 HD23 0.07 0.01 -0.16 -0.04 0.89 0.77 1ieuA9 ARG 47 H 0.00 -0.03 -0.34 -0.55 8.46 7.54 1ieuA9 ARG 47 HA -0.01 0.06 0.36 -0.75 4.34 3.99 1ieuA9 ARG 47 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 1ieuA9 ARG 47 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 1ieuA9 ARG 47 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.58 1ieuA9 ARG 47 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1ieuA9 ARG 47 HD2 -0.05 0.04 0.05 -0.04 3.22 3.23 1ieuA9 ARG 47 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1ieuA9 GLU 48 H -0.04 -0.03 -0.26 -0.55 8.60 7.72 1ieuA9 GLU 48 HA -0.03 0.04 0.42 -0.75 4.29 3.97 1ieuA9 GLU 48 HB2 -0.03 -0.08 0.19 -0.04 2.09 2.12 1ieuA9 GLU 48 HB3 -0.05 -0.03 0.20 -0.04 1.99 2.06 1ieuA9 GLU 48 HG2 -0.03 -0.00 -0.07 -0.04 2.34 2.20 1ieuA9 GLU 48 HG3 -0.03 0.04 0.00 -0.04 2.34 2.31 1ieuA9 GLN 49 H -0.03 0.28 0.26 -0.55 8.47 8.43 1ieuA9 GLN 49 HA -0.06 0.11 0.82 -0.75 4.36 4.47 1ieuA9 GLN 49 HB2 -0.03 0.16 0.02 -0.04 2.15 2.25 1ieuA9 GLN 49 HB3 -0.03 -0.04 0.17 -0.04 2.02 2.09 1ieuA9 GLN 49 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1ieuA9 GLN 49 HG3 -0.03 -0.01 -0.06 -0.04 2.39 2.24 1ieuA9 GLN 49 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1ieuA9 GLN 49 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1ieuA9 ALA 50 H -0.04 0.15 0.09 -0.55 8.40 8.05 1ieuA9 ALA 50 HA -0.02 0.06 0.50 -0.75 4.34 4.14 1ieuA9 ALA 50 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 1ieuA9 GLY 51 H -0.03 0.11 0.19 -0.55 8.43 8.15 1ieuA9 GLY 51 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 1ieuA9 GLY 51 HA3 -0.01 0.17 0.87 -0.51 4.01 4.53 1ieuA9 GLY 52 H 0.00 0.26 0.11 -0.55 8.43 8.26 1ieuA9 GLY 52 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 1ieuA9 GLY 52 HA3 -0.00 0.16 0.81 -0.51 4.01 4.47 1ieuA9 ASP 53 H 0.01 0.11 -0.29 -0.55 8.40 7.68 1ieuA9 ASP 53 HA 0.01 0.20 0.79 -0.75 4.63 4.87 1ieuA9 ASP 53 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 1ieuA9 ASP 53 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.58 1ieuA9 ALA 54 H 0.02 0.07 0.11 -0.55 8.40 8.05 1ieuA9 ALA 54 HA 0.03 0.09 0.39 -0.75 4.34 4.11 1ieuA9 ALA 54 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1ieuA9 THR 55 H 0.04 -0.04 -0.11 -0.55 8.28 7.62 1ieuA9 THR 55 HA 0.15 0.04 0.36 -0.75 4.39 4.19 1ieuA9 THR 55 HB 0.10 -0.06 -0.01 -0.04 4.32 4.31 1ieuA9 THR 55 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 1ieuA9 GLU 56 H 0.13 0.08 0.16 -0.55 8.60 8.42 1ieuA9 GLU 56 HA 0.02 0.15 0.43 -0.75 4.29 4.13 1ieuA9 GLU 56 HB2 0.06 -0.07 0.21 -0.04 2.09 2.26 1ieuA9 GLU 56 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1ieuA9 GLU 56 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 1ieuA9 GLU 56 HG3 -0.03 0.01 0.10 -0.04 2.34 2.38 1ieuA9 ASN 57 H 0.04 -0.06 -0.16 -0.55 8.53 7.81 1ieuA9 ASN 57 HA -0.05 0.03 0.34 -0.75 4.76 4.32 1ieuA9 ASN 57 HB2 -0.21 0.22 0.09 -0.04 2.88 2.94 1ieuA9 ASN 57 HB3 -0.10 0.13 0.07 -0.04 2.79 2.85 1ieuA9 ASN 57 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1ieuA9 ASN 57 HD22 -0.05 0.09 -0.39 -0.04 7.74 7.35 1ieuA9 PHE 58 H 0.05 -0.01 0.08 -0.55 8.34 7.90 1ieuA9 PHE 58 HA -0.03 0.06 0.39 -0.75 4.62 4.29 1ieuA9 PHE 58 HB2 -0.10 -0.09 0.12 -0.04 3.15 3.04 1ieuA9 PHE 58 HB3 -0.10 0.12 -0.04 -0.04 3.06 3.00 1ieuA9 PHE 58 HD2 -0.16 -0.03 -0.06 -0.04 7.28 6.99 1ieuA9 PHE 58 HE2 -0.39 -0.04 -0.09 -0.04 7.38 6.82 1ieuA9 PHE 58 HZ -0.20 -0.03 -0.07 -0.04 7.32 6.98 1ieuA9 GLU 59 H 0.10 0.02 0.16 -0.55 8.60 8.34 1ieuA9 GLU 59 HA 0.05 0.10 0.46 -0.75 4.29 4.14 1ieuA9 GLU 59 HB2 0.05 0.01 0.17 -0.04 2.09 2.28 1ieuA9 GLU 59 HB3 0.04 -0.18 0.20 -0.04 1.99 2.01 1ieuA9 GLU 59 HG2 0.02 0.04 0.05 -0.04 2.34 2.41 1ieuA9 GLU 59 HG3 0.02 -0.01 0.10 -0.04 2.34 2.40 1ieuA9 ASP 60 H 0.02 0.04 0.18 -0.55 8.40 8.10 1ieuA9 ASP 60 HA 0.01 0.20 0.76 -0.75 4.63 4.84 1ieuA9 ASP 60 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1ieuA9 ASP 60 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1ieuA9 VAL 61 H 0.02 -0.05 0.11 -0.55 8.24 7.77 1ieuA9 VAL 61 HA -0.00 0.17 0.73 -0.75 4.13 4.28 1ieuA9 VAL 61 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1ieuA9 VAL 61 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 1ieuA9 VAL 61 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1ieuA9 GLY 62 H -0.00 0.30 0.10 -0.55 8.43 8.28 1ieuA9 GLY 62 HA2 0.04 0.11 0.28 -0.51 4.01 3.93 1ieuA9 GLY 62 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.78 1ieuA9 HIS 63 H -0.29 0.15 0.05 -0.55 8.41 7.78 1ieuA9 HIS 63 HA 0.02 0.19 0.86 -0.75 4.63 4.95 1ieuA9 HIS 63 HB2 0.05 0.05 0.02 -0.04 3.26 3.35 1ieuA9 HIS 63 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 1ieuA9 HIS 63 HD2 -0.15 -0.01 0.04 -0.04 6.97 6.81 1ieuA9 HIS 63 HE1 0.11 0.01 -0.01 -0.04 7.75 7.82 1ieuA9 SER 64 H 0.04 0.40 0.17 -0.55 8.46 8.53 1ieuA9 SER 64 HA 0.04 0.06 0.31 -0.75 4.49 4.14 1ieuA9 SER 64 HB2 -0.12 0.03 -0.68 -0.04 3.95 3.14 1ieuA9 SER 64 HB3 -0.03 0.13 -0.27 -0.04 3.93 3.71 1ieuA9 THR 65 H 0.01 -0.09 0.10 -0.55 8.28 7.75 1ieuA9 THR 65 HA 0.01 0.13 0.52 -0.75 4.39 4.30 1ieuA9 THR 65 HB 0.03 0.15 -0.05 -0.04 4.32 4.40 1ieuA9 THR 65 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.11 1ieuA9 ASP 66 H 0.01 -0.06 0.19 -0.55 8.40 8.00 1ieuA9 ASP 66 HA 0.00 0.21 0.79 -0.75 4.63 4.89 1ieuA9 ASP 66 HB2 0.01 -0.09 0.16 -0.04 2.71 2.75 1ieuA9 ASP 66 HB3 0.00 0.04 0.00 -0.04 2.70 2.71 1ieuA9 ALA 67 H -0.00 -0.15 0.09 -0.55 8.40 7.79 1ieuA9 ALA 67 HA -0.01 0.21 0.61 -0.75 4.34 4.40 1ieuA9 ALA 67 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1ieuA9 ARG 68 H -0.02 0.23 0.11 -0.55 8.46 8.23 1ieuA9 ARG 68 HA -0.03 0.08 0.67 -0.75 4.34 4.30 1ieuA9 ARG 68 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 1ieuA9 ARG 68 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.78 1ieuA9 ARG 68 HG2 -0.01 0.13 -0.21 -0.04 1.67 1.54 1ieuA9 ARG 68 HG3 -0.01 -0.10 -0.67 -0.04 1.67 0.85 1ieuA9 ARG 68 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1ieuA9 ARG 68 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1ieuA9 GLU 69 H -0.06 0.09 -0.10 -0.55 8.60 7.98 1ieuA9 GLU 69 HA -0.07 0.01 0.13 -0.75 4.29 3.61 1ieuA9 GLU 69 HB2 -0.03 0.14 -0.20 -0.04 2.09 1.96 1ieuA9 GLU 69 HB3 -0.04 0.11 0.11 -0.04 1.99 2.13 1ieuA9 GLU 69 HG2 -0.06 0.05 -0.09 -0.04 2.34 2.20 1ieuA9 GLU 69 HG3 -0.09 -0.15 -0.23 -0.04 2.34 1.83 1ieuA9 LEU 70 H -0.11 0.18 -0.08 -0.55 8.37 7.82 1ieuA9 LEU 70 HA -0.02 0.13 0.53 -0.75 4.35 4.24 1ieuA9 LEU 70 HB2 -0.26 0.02 0.03 -0.04 1.64 1.39 1ieuA9 LEU 70 HB3 -0.08 0.00 0.12 -0.04 1.64 1.64 1ieuA9 LEU 70 HG 0.34 -0.06 -0.00 -0.04 1.64 1.87 1ieuA9 LEU 70 HD13 0.22 0.03 -0.03 -0.04 0.93 1.11 1ieuA9 LEU 70 HD23 0.39 0.01 -0.02 -0.04 0.89 1.23 1ieuA9 SER 71 H -0.04 0.41 -0.48 -0.55 8.46 7.80 1ieuA9 SER 71 HA -0.04 0.18 0.72 -0.75 4.49 4.60 1ieuA9 SER 71 HB2 0.17 0.04 -0.11 -0.04 3.95 4.01 1ieuA9 SER 71 HB3 -0.25 0.01 -0.07 -0.04 3.93 3.58 1ieuA9 LYS 72 H 0.01 0.20 0.08 -0.55 8.42 8.15 1ieuA9 LYS 72 HA -0.08 0.12 0.46 -0.75 4.32 4.06 1ieuA9 LYS 72 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 1ieuA9 LYS 72 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 1ieuA9 LYS 72 HG2 -0.04 0.03 0.06 -0.04 1.46 1.46 1ieuA9 LYS 72 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 1ieuA9 LYS 72 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 1ieuA9 LYS 72 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.66 1ieuA9 LYS 72 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1ieuA9 LYS 72 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1ieuA9 THR 73 H 0.07 0.03 -0.78 -0.55 8.28 7.05 1ieuA9 THR 73 HA -0.13 0.22 0.74 -0.75 4.39 4.46 1ieuA9 THR 73 HB -0.22 0.03 0.03 -0.04 4.32 4.12 1ieuA9 THR 73 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1ieuA9 TYR 74 H 0.04 0.31 -0.34 -0.55 8.29 7.75 1ieuA9 TYR 74 HA -0.03 0.19 0.66 -0.75 4.56 4.63 1ieuA9 TYR 74 HB2 -0.01 0.03 -0.02 -0.04 3.06 3.01 1ieuA9 TYR 74 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 1ieuA9 TYR 74 HD2 0.07 -0.07 -0.16 -0.04 7.15 6.95 1ieuA9 TYR 74 HE2 0.21 -0.06 -0.08 -0.04 6.85 6.88 1ieuA9 ILE 75 H -0.18 0.18 -0.06 -0.55 8.25 7.63 1ieuA9 ILE 75 HA -0.50 0.11 1.05 -0.75 4.18 4.08 1ieuA9 ILE 75 HB -0.30 0.01 0.02 -0.04 1.89 1.59 1ieuA9 ILE 75 HG12 -1.25 0.01 -0.07 -0.04 1.49 0.14 1ieuA9 ILE 75 HG13 -0.30 -0.12 0.10 -0.04 1.21 0.85 1ieuA9 ILE 75 HG23 -0.57 0.00 0.17 -0.04 0.93 0.49 1ieuA9 ILE 75 HD13 -0.26 -0.03 -0.09 -0.04 0.88 0.46 1ieuA9 ILE 76 H -0.33 0.23 0.27 -0.55 8.25 7.88 1ieuA9 ILE 76 HA -0.18 0.24 0.94 -0.75 4.18 4.44 1ieuA9 ILE 76 HB -0.26 0.05 -0.03 -0.04 1.89 1.60 1ieuA9 ILE 76 HG12 -0.57 -0.25 -0.05 -0.04 1.49 0.58 1ieuA9 ILE 76 HG13 -0.46 -0.03 0.06 -0.04 1.21 0.73 1ieuA9 ILE 76 HG23 -0.31 0.01 -0.05 -0.04 0.93 0.54 1ieuA9 ILE 76 HD13 -1.71 0.01 -0.12 -0.04 0.88 -0.98 1ieuA9 GLY 77 H -0.14 0.11 0.24 -0.55 8.43 8.10 1ieuA9 GLY 77 HA2 -0.17 0.05 0.48 -0.51 4.01 3.86 1ieuA9 GLY 77 HA3 -0.03 0.28 0.44 -0.51 4.01 4.19 1ieuA9 GLU 78 H -0.42 0.22 -0.12 -0.55 8.60 7.73 1ieuA9 GLU 78 HA -0.11 0.09 0.90 -0.75 4.29 4.41 1ieuA9 GLU 78 HB2 -0.47 -0.04 -0.09 -0.04 2.09 1.44 1ieuA9 GLU 78 HB3 -0.24 0.05 0.07 -0.04 1.99 1.82 1ieuA9 GLU 78 HG2 -0.06 0.24 0.16 -0.04 2.34 2.63 1ieuA9 GLU 78 HG3 -0.15 -0.06 -0.30 -0.04 2.34 1.79 1ieuA9 LEU 79 H -0.45 0.29 -0.20 -0.55 8.37 7.46 1ieuA9 LEU 79 HA 0.16 0.12 0.66 -0.75 4.35 4.54 1ieuA9 LEU 79 HB2 -0.00 -0.18 -0.05 -0.04 1.64 1.37 1ieuA9 LEU 79 HB3 0.07 0.08 -0.02 -0.04 1.64 1.73 1ieuA9 LEU 79 HG 0.12 -0.03 -0.02 -0.04 1.64 1.67 1ieuA9 LEU 79 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 1ieuA9 LEU 79 HD23 0.15 0.02 -0.06 -0.04 0.89 0.95 1ieuA9 HIS 80 H 0.27 0.23 0.06 -0.55 8.41 8.42 1ieuA9 HIS 80 HA -0.11 0.12 0.30 -0.75 4.63 4.18 1ieuA9 HIS 80 HB2 0.07 0.04 -0.18 -0.04 3.26 3.16 1ieuA9 HIS 80 HB3 0.04 -0.10 -0.01 -0.04 3.20 3.09 1ieuA9 HIS 80 HD2 -0.00 0.04 -0.06 -0.04 6.97 6.90 1ieuA9 HIS 80 HE1 -0.03 0.08 -0.00 -0.04 7.75 7.75 1ieuA9 PRO 81 HA -0.03 0.09 0.47 -0.51 4.44 4.46 1ieuA9 PRO 81 HB2 -0.19 0.10 -0.02 -0.04 2.28 2.13 1ieuA9 PRO 81 HB3 -0.20 0.07 0.10 -0.04 2.02 1.94 1ieuA9 PRO 81 HG2 -0.51 0.04 0.03 -0.04 2.03 1.54 1ieuA9 PRO 81 HG3 -0.50 0.08 0.06 -0.04 2.03 1.63 1ieuA9 PRO 81 HD2 -1.82 0.04 0.18 -0.04 3.68 2.04 1ieuA9 PRO 81 HD3 -1.02 0.18 0.17 -0.04 3.65 2.93 1ieuA9 ASP 82 H -0.18 0.04 -0.27 -0.55 8.40 7.45 1ieuA9 ASP 82 HA 0.03 0.13 0.29 -0.75 4.63 4.32 1ieuA9 ASP 82 HB2 0.40 -0.01 0.05 -0.04 2.71 3.11 1ieuA9 ASP 82 HB3 0.35 -0.07 -0.06 -0.04 2.70 2.88 1ieuA9 ASP 83 H 0.12 0.13 -0.52 -0.55 8.40 7.58 1ieuA9 ASP 83 HA 0.07 0.08 0.57 -0.75 4.63 4.60 1ieuA9 ASP 83 HB2 0.11 0.07 -0.01 -0.04 2.71 2.83 1ieuA9 ASP 83 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 1ieuA9 ARG 84 H 0.05 0.02 -0.27 -0.55 8.46 7.71 1ieuA9 ARG 84 HA 0.04 -0.04 0.30 -0.75 4.34 3.88 1ieuA9 ARG 84 HB2 0.01 -0.07 0.14 -0.04 1.90 1.93 1ieuA9 ARG 84 HB3 -0.04 0.18 0.05 -0.04 1.80 1.95 1ieuA9 ARG 84 HG2 -0.02 -0.04 0.09 -0.04 1.67 1.66 1ieuA9 ARG 84 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.56 1ieuA9 ARG 84 HD2 -0.14 0.03 0.05 -0.04 3.22 3.11 1ieuA9 ARG 84 HD3 -0.07 0.04 0.06 -0.04 3.22 3.20 1ieuA9 SER 85 H -0.02 0.05 0.05 -0.55 8.46 7.99 1ieuA9 SER 85 HA 0.00 0.05 0.32 -0.75 4.49 4.10 1ieuA9 SER 85 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1ieuA9 SER 85 HB3 -0.01 0.12 -0.00 -0.04 3.93 4.00 1ieuA9 LYS 86 H 0.00 0.11 0.06 -0.55 8.42 8.03 1ieuA9 LYS 86 HA -0.01 0.02 0.39 -0.75 4.32 3.96 1ieuA9 LYS 86 HB2 -0.01 0.20 -0.52 -0.04 1.87 1.50 1ieuA9 LYS 86 HB3 0.00 -0.07 0.00 -0.04 1.79 1.68 1ieuA9 LYS 86 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 1ieuA9 LYS 86 HG3 -0.02 -0.07 -0.06 -0.04 1.46 1.27 1ieuA9 LYS 86 HD2 0.01 -0.01 -0.19 -0.04 1.69 1.45 1ieuA9 LYS 86 HD3 -0.00 0.01 -0.23 -0.04 1.68 1.42 1ieuA9 LYS 86 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1ieuA9 LYS 86 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1ieuA9 ILE 87 H 0.01 0.24 0.15 -0.55 8.25 8.11 1ieuA9 ILE 87 HA 0.01 0.10 0.61 -0.75 4.18 4.14 1ieuA9 ILE 87 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 1ieuA9 ILE 87 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1ieuA9 ILE 87 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 1ieuA9 ILE 87 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.88 1ieuA9 ILE 87 HD13 0.03 -0.04 0.13 -0.04 0.88 0.95 1ieuA9 ALA 88 H 0.01 0.05 0.06 -0.55 8.40 7.98 1ieuA9 ALA 88 HA 0.01 0.10 0.66 -0.75 4.34 4.36 1ieuA9 ALA 88 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ieuA9 LYS 89 H 0.01 0.06 0.13 -0.55 8.42 8.07 1ieuA9 LYS 89 HA 0.00 0.13 0.50 -0.75 4.32 4.20 1ieuA9 LYS 89 HB2 0.00 -0.04 0.18 -0.04 1.87 1.97 1ieuA9 LYS 89 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1ieuA9 LYS 89 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1ieuA9 LYS 89 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 1ieuA9 LYS 89 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1ieuA9 LYS 89 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1ieuA9 LYS 89 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1ieuA9 LYS 89 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1ieuA9 PRO 90 HA 0.01 0.09 0.53 -0.51 4.44 4.55 1ieuA9 PRO 90 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1ieuA9 PRO 90 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1ieuA9 PRO 90 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1ieuA9 PRO 90 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1ieuA9 PRO 90 HD2 0.01 -0.04 0.16 -0.04 3.68 3.77 1ieuA9 PRO 90 HD3 0.01 0.09 0.20 -0.04 3.65 3.91 1ieuA9 SER 91 H 0.01 0.28 0.05 -0.55 8.46 8.25 1ieuA9 SER 91 HA 0.02 -0.06 0.41 -0.75 4.49 4.10 1ieuA9 SER 91 HB2 0.01 0.21 -0.15 -0.04 3.95 3.98 1ieuA9 SER 91 HB3 0.00 0.02 -0.15 -0.04 3.93 3.76 1ieuA9 GLU 92 H 0.02 0.05 0.07 -0.55 8.60 8.19 1ieuA9 GLU 92 HA 0.03 -0.05 0.38 -0.75 4.29 3.90 1ieuA9 GLU 92 HB2 0.00 -0.12 -0.29 -0.04 2.09 1.64 1ieuA9 GLU 92 HB3 -0.01 0.23 0.08 -0.04 1.99 2.26 1ieuA9 GLU 92 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 1ieuA9 GLU 92 HG3 0.02 -0.16 0.18 -0.04 2.34 2.34 1ieuA9 THR 93 H 0.01 0.06 0.15 -0.55 8.28 7.95 1ieuA9 THR 93 HA 0.01 0.11 0.59 -0.75 4.39 4.35 1ieuA9 THR 93 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 1ieuA9 THR 93 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1ieuA9 LEU 94 H -0.00 0.10 0.06 -0.55 8.37 7.99 1ieuA9 LEU 94 HA -0.01 0.20 0.37 -0.75 4.35 4.16 1ieuA9 LEU 94 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 1ieuA9 LEU 94 HB3 -0.00 0.05 0.06 -0.04 1.64 1.71 1ieuA9 LEU 94 HG -0.00 -0.08 0.10 -0.04 1.64 1.62 1ieuA9 LEU 94 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 1ieuA9 LEU 94 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89