============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 6.511 -6.298 7.830 -99.200 -91.000 HIS 15 0.900 -4.949 2.031 -7.093 -99.200 -91.000 PHE 18 1.000 1.056 10.916 -2.991 -99.200 -91.000 TYR 23 0.840 8.207 20.926 -0.153 -99.200 -91.000 TRP 47 1.040 -4.415 2.068 6.967 -99.200 -91.000 TRP6 47 1.020 -5.387 0.895 5.167 -99.200 -91.000 PHE 58 1.000 0.138 2.448 2.787 -99.200 -91.000 PHE 60 1.000 -7.767 5.568 3.089 -99.200 -91.000 TYR 62 0.840 -3.477 8.632 -4.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA13 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.62 2ebpA13 GLY 1 HA3 -0.01 -0.10 0.13 -0.51 4.01 3.52 2ebpA13 SER 2 H -0.01 0.04 0.09 -0.55 8.46 8.03 2ebpA13 SER 2 HA -0.01 0.19 0.59 -0.75 4.49 4.50 2ebpA13 SER 2 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2ebpA13 SER 2 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2ebpA13 SER 3 H -0.01 -0.05 0.04 -0.55 8.46 7.89 2ebpA13 SER 3 HA -0.02 0.12 0.53 -0.75 4.49 4.36 2ebpA13 SER 3 HB2 -0.02 -0.09 0.10 -0.04 3.95 3.90 2ebpA13 SER 3 HB3 -0.02 0.07 0.06 -0.04 3.93 4.01 2ebpA13 GLY 4 H -0.01 -0.09 -0.09 -0.55 8.43 7.69 2ebpA13 GLY 4 HA2 -0.01 0.04 0.20 -0.51 4.01 3.74 2ebpA13 GLY 4 HA3 -0.01 0.29 0.77 -0.51 4.01 4.55 2ebpA13 SER 5 H -0.00 0.14 0.12 -0.55 8.46 8.16 2ebpA13 SER 5 HA -0.00 0.04 0.40 -0.75 4.49 4.18 2ebpA13 SER 5 HB2 0.01 0.01 0.14 -0.04 3.95 4.07 2ebpA13 SER 5 HB3 0.01 -0.04 0.12 -0.04 3.93 3.98 2ebpA13 SER 6 H 0.00 0.08 -0.04 -0.55 8.46 7.96 2ebpA13 SER 6 HA -0.06 0.24 0.82 -0.75 4.49 4.75 2ebpA13 SER 6 HB2 0.09 0.01 -0.02 -0.04 3.95 3.98 2ebpA13 SER 6 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2ebpA13 GLY 7 H -0.34 0.12 0.00 -0.55 8.43 7.67 2ebpA13 GLY 7 HA2 -0.11 0.32 0.85 -0.51 4.01 4.55 2ebpA13 GLY 7 HA3 -0.22 0.01 0.33 -0.51 4.01 3.62 2ebpA13 PHE 8 H 0.01 0.20 -0.24 -0.55 8.34 7.75 2ebpA13 PHE 8 HA -0.02 0.23 1.02 -0.75 4.62 5.09 2ebpA13 PHE 8 HB2 -0.02 -0.06 0.03 -0.04 3.15 3.06 2ebpA13 PHE 8 HB3 -0.03 0.07 -0.02 -0.04 3.06 3.04 2ebpA13 PHE 8 HD2 -0.01 0.08 -0.12 -0.04 7.28 7.19 2ebpA13 PHE 8 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 2ebpA13 PHE 8 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 2ebpA13 CYS 9 H 0.11 0.34 0.22 -0.55 8.50 8.62 2ebpA13 CYS 9 HA -0.01 0.04 0.34 -0.75 4.58 4.20 2ebpA13 CYS 9 HB2 -0.02 0.13 -0.00 -0.04 2.97 3.04 2ebpA13 CYS 9 HB3 -0.08 -0.11 -0.09 -0.04 2.97 2.65 2ebpA13 GLY 10 H 0.02 0.27 -0.07 -0.55 8.43 8.10 2ebpA13 GLY 10 HA2 -0.01 0.17 0.38 -0.51 4.01 4.05 2ebpA13 GLY 10 HA3 -0.06 -0.02 0.36 -0.51 4.01 3.78 2ebpA13 ARG 11 H -0.03 0.16 0.20 -0.55 8.46 8.25 2ebpA13 ARG 11 HA -0.07 0.33 0.89 -0.75 4.34 4.74 2ebpA13 ARG 11 HB2 -0.06 0.00 -0.06 -0.04 1.90 1.73 2ebpA13 ARG 11 HB3 -0.09 0.06 -0.15 -0.04 1.80 1.58 2ebpA13 ARG 11 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 2ebpA13 ARG 11 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.63 2ebpA13 ARG 11 HD2 -0.04 0.01 -0.10 -0.04 3.22 3.05 2ebpA13 ARG 11 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 2ebpA13 ALA 12 H -0.04 0.33 0.26 -0.55 8.40 8.41 2ebpA13 ALA 12 HA 0.08 0.20 1.12 -0.75 4.34 4.99 2ebpA13 ALA 12 HB3 0.23 -0.01 -0.15 -0.04 1.41 1.43 2ebpA13 ARG 13 H 0.10 0.53 0.35 -0.55 8.46 8.88 2ebpA13 ARG 13 HA 0.01 0.30 0.96 -0.75 4.34 4.85 2ebpA13 ARG 13 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 2ebpA13 ARG 13 HB3 0.09 -0.00 0.04 -0.04 1.80 1.89 2ebpA13 ARG 13 HG2 0.04 0.02 0.01 -0.04 1.67 1.71 2ebpA13 ARG 13 HG3 0.02 0.01 -0.02 -0.04 1.67 1.63 2ebpA13 ARG 13 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 2ebpA13 ARG 13 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2ebpA13 VAL 14 H 0.01 0.35 0.35 -0.55 8.24 8.39 2ebpA13 VAL 14 HA -0.04 0.15 0.72 -0.75 4.13 4.21 2ebpA13 VAL 14 HB -0.01 0.04 0.27 -0.04 2.12 2.38 2ebpA13 VAL 14 HG13 -0.03 -0.06 -0.58 -0.04 0.97 0.26 2ebpA13 VAL 14 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 2ebpA13 HIS 15 H -0.41 0.44 0.31 -0.55 8.41 8.20 2ebpA13 HIS 15 HA 0.04 0.14 0.92 -0.75 4.63 4.98 2ebpA13 HIS 15 HB2 0.03 -0.01 0.02 -0.04 3.26 3.27 2ebpA13 HIS 15 HB3 0.04 -0.01 -0.06 -0.04 3.20 3.13 2ebpA13 HIS 15 HD2 0.07 -0.07 -0.22 -0.04 6.97 6.71 2ebpA13 HIS 15 HE1 -0.07 0.09 0.08 -0.04 7.75 7.80 2ebpA13 THR 16 H -0.40 0.24 0.13 -0.55 8.28 7.69 2ebpA13 THR 16 HA 0.08 0.18 0.94 -0.75 4.39 4.83 2ebpA13 THR 16 HB 0.04 -0.01 0.17 -0.04 4.32 4.47 2ebpA13 THR 16 HG23 0.16 0.03 -0.17 -0.04 1.22 1.20 2ebpA13 ASP 17 H 0.06 0.17 -0.03 -0.55 8.40 8.05 2ebpA13 ASP 17 HA 0.05 -0.03 0.05 -0.75 4.63 3.94 2ebpA13 ASP 17 HB2 0.01 0.14 -0.03 -0.04 2.71 2.79 2ebpA13 ASP 17 HB3 0.02 -0.25 0.12 -0.04 2.70 2.55 2ebpA13 PHE 18 H 0.12 0.12 0.12 -0.55 8.34 8.15 2ebpA13 PHE 18 HA -0.06 0.15 0.94 -0.75 4.62 4.89 2ebpA13 PHE 18 HB2 -0.42 0.04 -0.03 -0.04 3.15 2.70 2ebpA13 PHE 18 HB3 -0.27 -0.06 0.16 -0.04 3.06 2.86 2ebpA13 PHE 18 HD2 -0.32 0.02 -0.06 -0.04 7.28 6.88 2ebpA13 PHE 18 HE2 -0.16 0.02 -0.07 -0.04 7.38 7.13 2ebpA13 PHE 18 HZ -0.15 -0.06 -0.06 -0.04 7.32 7.01 2ebpA13 THR 19 H -0.57 0.17 0.08 -0.55 8.28 7.41 2ebpA13 THR 19 HA -0.29 0.23 0.99 -0.75 4.39 4.57 2ebpA13 THR 19 HB -0.20 0.11 0.01 -0.04 4.32 4.20 2ebpA13 THR 19 HG23 -0.10 0.02 -0.15 -0.04 1.22 0.95 2ebpA13 PRO 20 HA -0.38 -0.02 0.39 -0.51 4.44 3.92 2ebpA13 PRO 20 HB2 -0.06 0.00 0.09 -0.04 2.28 2.28 2ebpA13 PRO 20 HB3 0.19 -0.08 0.07 -0.04 2.02 2.15 2ebpA13 PRO 20 HG2 -0.06 0.22 -0.07 -0.04 2.03 2.08 2ebpA13 PRO 20 HG3 0.12 0.05 -0.23 -0.04 2.03 1.93 2ebpA13 PRO 20 HD2 -0.13 0.09 0.15 -0.04 3.68 3.74 2ebpA13 PRO 20 HD3 -0.03 0.15 -0.03 -0.04 3.65 3.70 2ebpA13 SER 21 H -0.18 -0.00 0.15 -0.55 8.46 7.88 2ebpA13 SER 21 HA -0.33 0.12 0.39 -0.75 4.49 3.93 2ebpA13 SER 21 HB2 -0.43 -0.03 0.16 -0.04 3.95 3.61 2ebpA13 SER 21 HB3 -1.59 -0.16 0.09 -0.04 3.93 2.23 2ebpA13 PRO 22 HA -0.12 0.20 0.42 -0.51 4.44 4.43 2ebpA13 PRO 22 HB2 0.00 0.03 -0.02 -0.04 2.28 2.26 2ebpA13 PRO 22 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 2ebpA13 PRO 22 HG2 0.09 -0.02 0.08 -0.04 2.03 2.15 2ebpA13 PRO 22 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 2ebpA13 PRO 22 HD2 -0.66 0.01 0.25 -0.04 3.68 3.24 2ebpA13 PRO 22 HD3 -0.20 0.21 0.20 -0.04 3.65 3.81 2ebpA13 TYR 23 H -0.88 0.04 -0.15 -0.55 8.29 6.74 2ebpA13 TYR 23 HA -0.01 0.20 0.61 -0.75 4.56 4.61 2ebpA13 TYR 23 HB2 -0.00 -0.00 0.01 -0.04 3.06 3.02 2ebpA13 TYR 23 HB3 -0.01 0.03 0.04 -0.04 2.98 3.00 2ebpA13 TYR 23 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.05 2ebpA13 TYR 23 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 2ebpA13 ASP 24 H -0.35 0.02 -0.50 -0.55 8.40 7.02 2ebpA13 ASP 24 HA 0.04 0.00 0.59 -0.75 4.63 4.51 2ebpA13 ASP 24 HB2 -0.16 0.09 0.11 -0.04 2.71 2.70 2ebpA13 ASP 24 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 2ebpA13 THR 25 H 0.03 0.10 0.19 -0.55 8.28 8.05 2ebpA13 THR 25 HA 0.00 0.26 0.57 -0.75 4.39 4.47 2ebpA13 THR 25 HB 0.02 0.04 -0.03 -0.04 4.32 4.30 2ebpA13 THR 25 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2ebpA13 ASP 26 H 0.03 -0.01 0.07 -0.55 8.40 7.94 2ebpA13 ASP 26 HA 0.03 0.08 0.32 -0.75 4.63 4.31 2ebpA13 ASP 26 HB2 0.03 -0.09 0.09 -0.04 2.71 2.70 2ebpA13 ASP 26 HB3 0.03 0.00 -0.00 -0.04 2.70 2.69 2ebpA13 SER 27 H 0.03 -0.06 -0.39 -0.55 8.46 7.50 2ebpA13 SER 27 HA 0.05 0.01 0.51 -0.75 4.49 4.31 2ebpA13 SER 27 HB2 0.17 0.08 0.01 -0.04 3.95 4.16 2ebpA13 SER 27 HB3 0.06 -0.12 0.06 -0.04 3.93 3.89 2ebpA13 LEU 28 H 0.08 0.13 0.33 -0.55 8.37 8.36 2ebpA13 LEU 28 HA 0.03 0.16 0.51 -0.75 4.35 4.31 2ebpA13 LEU 28 HB2 0.06 -0.09 -0.03 -0.04 1.64 1.54 2ebpA13 LEU 28 HB3 0.02 0.05 -0.00 -0.04 1.64 1.66 2ebpA13 LEU 28 HG 0.08 -0.11 0.13 -0.04 1.64 1.70 2ebpA13 LEU 28 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 2ebpA13 LEU 28 HD23 0.03 0.06 -0.28 -0.04 0.89 0.66 2ebpA13 LYS 29 H 0.01 0.15 0.14 -0.55 8.42 8.17 2ebpA13 LYS 29 HA 0.04 0.18 0.76 -0.75 4.32 4.55 2ebpA13 LYS 29 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 2ebpA13 LYS 29 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 2ebpA13 LYS 29 HG2 -0.03 0.05 -0.11 -0.04 1.46 1.33 2ebpA13 LYS 29 HG3 -0.06 0.02 0.09 -0.04 1.46 1.47 2ebpA13 LYS 29 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.63 2ebpA13 LYS 29 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2ebpA13 LYS 29 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 2ebpA13 LYS 29 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2ebpA13 LEU 30 H 0.11 0.46 0.33 -0.55 8.37 8.72 2ebpA13 LEU 30 HA -0.01 0.11 0.61 -0.75 4.35 4.30 2ebpA13 LEU 30 HB2 0.07 -0.16 0.10 -0.04 1.64 1.62 2ebpA13 LEU 30 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 2ebpA13 LEU 30 HG 0.10 0.23 0.07 -0.04 1.64 2.00 2ebpA13 LEU 30 HD13 -0.05 -0.04 -0.01 -0.04 0.93 0.79 2ebpA13 LEU 30 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 2ebpA13 LYS 31 H -0.01 0.20 0.08 -0.55 8.42 8.13 2ebpA13 LYS 31 HA 0.01 0.08 0.68 -0.75 4.32 4.34 2ebpA13 LYS 31 HB2 -0.01 0.09 -0.31 -0.04 1.87 1.60 2ebpA13 LYS 31 HB3 -0.01 0.00 -0.17 -0.04 1.79 1.57 2ebpA13 LYS 31 HG2 -0.00 0.13 -0.19 -0.04 1.46 1.36 2ebpA13 LYS 31 HG3 -0.00 -0.11 0.05 -0.04 1.46 1.35 2ebpA13 LYS 31 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 2ebpA13 LYS 31 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.56 2ebpA13 LYS 31 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2ebpA13 LYS 31 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 2ebpA13 LYS 32 H 0.01 0.13 0.00 -0.55 8.42 8.01 2ebpA13 LYS 32 HA 0.02 0.05 0.11 -0.75 4.32 3.75 2ebpA13 LYS 32 HB2 0.02 -0.04 0.14 -0.04 1.87 1.96 2ebpA13 LYS 32 HB3 0.03 0.06 0.01 -0.04 1.79 1.84 2ebpA13 LYS 32 HG2 0.06 0.23 0.03 -0.04 1.46 1.74 2ebpA13 LYS 32 HG3 0.04 -0.28 -0.29 -0.04 1.46 0.89 2ebpA13 LYS 32 HD2 0.05 -0.01 0.10 -0.04 1.69 1.79 2ebpA13 LYS 32 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 2ebpA13 LYS 32 HE2 0.04 0.06 0.06 -0.04 2.99 3.12 2ebpA13 LYS 32 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2ebpA13 GLY 33 H 0.02 0.51 0.40 -0.55 8.43 8.81 2ebpA13 GLY 33 HA2 0.02 -0.02 0.39 -0.51 4.01 3.88 2ebpA13 GLY 33 HA3 0.01 0.13 0.78 -0.51 4.01 4.42 2ebpA13 ASP 34 H -0.01 0.04 0.33 -0.55 8.40 8.21 2ebpA13 ASP 34 HA -0.03 0.18 0.90 -0.75 4.63 4.94 2ebpA13 ASP 34 HB2 -0.03 0.12 -0.16 -0.04 2.71 2.60 2ebpA13 ASP 34 HB3 -0.05 -0.09 -0.00 -0.04 2.70 2.52 2ebpA13 ILE 35 H -0.06 0.18 0.17 -0.55 8.25 8.00 2ebpA13 ILE 35 HA -0.07 0.29 0.95 -0.75 4.18 4.60 2ebpA13 ILE 35 HB -0.07 -0.01 0.09 -0.04 1.89 1.85 2ebpA13 ILE 35 HG12 -0.03 -0.03 -0.09 -0.04 1.49 1.30 2ebpA13 ILE 35 HG13 -0.03 0.03 -0.05 -0.04 1.21 1.11 2ebpA13 ILE 35 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2ebpA13 ILE 35 HD13 -0.02 0.01 -0.22 -0.04 0.88 0.61 2ebpA13 ILE 36 H -0.15 0.34 0.21 -0.55 8.25 8.10 2ebpA13 ILE 36 HA -0.21 0.24 0.89 -0.75 4.18 4.34 2ebpA13 ILE 36 HB -0.51 -0.06 0.06 -0.04 1.89 1.34 2ebpA13 ILE 36 HG12 -0.27 0.07 -0.24 -0.04 1.49 1.01 2ebpA13 ILE 36 HG13 -0.24 -0.04 -0.52 -0.04 1.21 0.37 2ebpA13 ILE 36 HG23 -0.52 0.01 -0.39 -0.04 0.93 -0.00 2ebpA13 ILE 36 HD13 -0.60 -0.00 -0.19 -0.04 0.88 0.04 2ebpA13 ASP 37 H -0.28 0.47 0.14 -0.55 8.40 8.19 2ebpA13 ASP 37 HA -0.34 0.15 0.63 -0.75 4.63 4.31 2ebpA13 ASP 37 HB2 -0.67 0.14 0.29 -0.04 2.71 2.43 2ebpA13 ASP 37 HB3 -1.92 0.01 0.06 -0.04 2.70 0.81 2ebpA13 ILE 38 H -0.10 0.66 0.44 -0.55 8.25 8.71 2ebpA13 ILE 38 HA 0.10 0.04 0.51 -0.75 4.18 4.08 2ebpA13 ILE 38 HB -0.06 -0.16 0.06 -0.04 1.89 1.69 2ebpA13 ILE 38 HG12 0.31 -0.01 -0.16 -0.04 1.49 1.59 2ebpA13 ILE 38 HG13 0.01 0.15 -0.04 -0.04 1.21 1.29 2ebpA13 ILE 38 HG23 -0.17 0.03 -0.22 -0.04 0.93 0.53 2ebpA13 ILE 38 HD13 -0.18 -0.04 -0.23 -0.04 0.88 0.39 2ebpA13 ILE 39 H 0.12 0.65 0.59 -0.55 8.25 9.06 2ebpA13 ILE 39 HA 0.21 0.12 0.91 -0.75 4.18 4.67 2ebpA13 ILE 39 HB 0.12 0.00 0.13 -0.04 1.89 2.10 2ebpA13 ILE 39 HG12 0.38 0.03 0.01 -0.04 1.49 1.87 2ebpA13 ILE 39 HG13 0.24 0.05 -0.00 -0.04 1.21 1.46 2ebpA13 ILE 39 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.93 2ebpA13 ILE 39 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.88 2ebpA13 SER 40 H 0.08 0.35 0.32 -0.55 8.46 8.67 2ebpA13 SER 40 HA 0.00 0.19 0.86 -0.75 4.49 4.78 2ebpA13 SER 40 HB2 0.04 0.01 -0.13 -0.04 3.95 3.83 2ebpA13 SER 40 HB3 0.06 -0.01 0.03 -0.04 3.93 3.96 2ebpA13 LYS 41 H -0.03 0.22 0.03 -0.55 8.42 8.09 2ebpA13 LYS 41 HA 0.14 0.15 0.87 -0.75 4.32 4.72 2ebpA13 LYS 41 HB2 -0.24 0.02 0.09 -0.04 1.87 1.70 2ebpA13 LYS 41 HB3 -0.67 0.06 -0.01 -0.04 1.79 1.13 2ebpA13 LYS 41 HG2 -0.91 -0.02 -0.18 -0.04 1.46 0.31 2ebpA13 LYS 41 HG3 -0.27 -0.16 -0.72 -0.04 1.46 0.27 2ebpA13 LYS 41 HD2 -0.42 -0.06 -0.21 -0.04 1.69 0.96 2ebpA13 LYS 41 HD3 -0.38 0.06 -0.11 -0.04 1.68 1.20 2ebpA13 LYS 41 HE2 -1.11 0.07 -0.09 -0.04 2.99 1.82 2ebpA13 LYS 41 HE3 -2.24 -0.04 -0.11 -0.04 2.99 0.56 2ebpA13 PRO 42 HA 0.07 0.08 0.39 -0.51 4.44 4.46 2ebpA13 PRO 42 HB2 0.07 -0.02 -0.10 -0.04 2.28 2.20 2ebpA13 PRO 42 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 2ebpA13 PRO 42 HG2 0.14 -0.00 -0.31 -0.04 2.03 1.82 2ebpA13 PRO 42 HG3 0.10 0.02 -0.03 -0.04 2.03 2.08 2ebpA13 PRO 42 HD2 0.39 0.13 0.12 -0.04 3.68 4.28 2ebpA13 PRO 42 HD3 0.14 0.06 -0.05 -0.04 3.65 3.76 2ebpA13 PRO 43 HA 0.06 0.11 0.43 -0.51 4.44 4.53 2ebpA13 PRO 43 HB2 0.02 0.03 -0.01 -0.04 2.28 2.27 2ebpA13 PRO 43 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 2ebpA13 PRO 43 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 2ebpA13 PRO 43 HG3 0.02 0.05 0.09 -0.04 2.03 2.16 2ebpA13 PRO 43 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 2ebpA13 PRO 43 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 2ebpA13 MET 44 H 0.03 0.15 -0.08 -0.55 8.47 8.02 2ebpA13 MET 44 HA -0.01 0.18 0.88 -0.75 4.52 4.81 2ebpA13 MET 44 HB2 0.00 0.01 -0.12 -0.04 2.15 2.01 2ebpA13 MET 44 HB3 0.01 -0.02 0.11 -0.04 2.03 2.08 2ebpA13 MET 44 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.55 2ebpA13 MET 44 HG3 0.00 -0.01 -0.16 -0.04 2.56 2.35 2ebpA13 MET 44 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2ebpA13 GLY 45 H -0.02 0.25 0.08 -0.55 8.43 8.20 2ebpA13 GLY 45 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.74 2ebpA13 GLY 45 HA3 0.01 0.18 0.82 -0.51 4.01 4.52 2ebpA13 THR 46 H -0.01 0.11 0.12 -0.55 8.28 7.95 2ebpA13 THR 46 HA -0.17 0.11 0.74 -0.75 4.39 4.32 2ebpA13 THR 46 HB -0.05 0.04 0.01 -0.04 4.32 4.28 2ebpA13 THR 46 HG23 -0.22 0.06 -0.03 -0.04 1.22 0.99 2ebpA13 TRP 47 H -0.26 0.18 0.21 -0.55 7.97 7.55 2ebpA13 TRP 47 HA -0.08 0.24 0.87 -0.75 4.62 4.90 2ebpA13 TRP 47 HB2 -0.84 0.04 0.08 -0.04 3.23 2.47 2ebpA13 TRP 47 HB3 -0.15 -0.01 0.04 -0.04 3.23 3.07 2ebpA13 TRP 47 HD1 -0.05 0.11 -0.15 -0.04 7.22 7.09 2ebpA13 TRP 47 HE1 -0.09 0.16 -0.13 -0.04 10.20 10.11 2ebpA13 TRP 47 HE3 -0.03 0.00 -0.11 -0.04 7.59 7.41 2ebpA13 TRP 47 HZ2 -0.15 0.06 -0.04 -0.04 7.44 7.27 2ebpA13 TRP 47 HZ3 0.16 -0.05 -0.08 -0.04 7.13 7.12 2ebpA13 TRP 47 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.07 2ebpA13 MET 48 H 0.22 0.53 0.34 -0.55 8.47 9.01 2ebpA13 MET 48 HA 0.24 0.34 1.12 -0.75 4.52 5.46 2ebpA13 MET 48 HB2 0.12 0.05 -0.00 -0.04 2.15 2.27 2ebpA13 MET 48 HB3 0.12 -0.06 0.24 -0.04 2.03 2.29 2ebpA13 MET 48 HG2 0.12 -0.14 -0.24 -0.04 2.63 2.33 2ebpA13 MET 48 HG3 0.11 0.26 0.08 -0.04 2.56 2.98 2ebpA13 MET 48 HE3 0.06 0.03 -0.07 -0.04 2.10 2.08 2ebpA13 GLY 49 H 0.30 0.28 0.13 -0.55 8.43 8.59 2ebpA13 GLY 49 HA2 0.11 0.11 0.97 -0.51 4.01 4.69 2ebpA13 GLY 49 HA3 0.09 -0.01 -0.02 -0.51 4.01 3.56 2ebpA13 LEU 50 H -0.07 0.73 0.27 -0.55 8.37 8.75 2ebpA13 LEU 50 HA 0.00 0.19 0.67 -0.75 4.35 4.45 2ebpA13 LEU 50 HB2 0.09 0.03 0.03 -0.04 1.64 1.74 2ebpA13 LEU 50 HB3 -0.07 -0.00 0.15 -0.04 1.64 1.68 2ebpA13 LEU 50 HG 0.00 -0.14 -0.24 -0.04 1.64 1.22 2ebpA13 LEU 50 HD13 0.04 0.04 -0.28 -0.04 0.93 0.69 2ebpA13 LEU 50 HD23 0.12 0.02 -0.05 -0.04 0.89 0.93 2ebpA13 LEU 51 H -0.03 0.73 0.14 -0.55 8.37 8.66 2ebpA13 LEU 51 HA -0.09 0.10 0.95 -0.75 4.35 4.55 2ebpA13 LEU 51 HB2 -0.14 -0.03 -0.09 -0.04 1.64 1.34 2ebpA13 LEU 51 HB3 -0.07 0.08 0.06 -0.04 1.64 1.67 2ebpA13 LEU 51 HG -0.05 0.04 -0.31 -0.04 1.64 1.28 2ebpA13 LEU 51 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 2ebpA13 LEU 51 HD23 -0.07 -0.00 -0.12 -0.04 0.89 0.65 2ebpA13 ASN 52 H -0.05 0.16 0.13 -0.55 8.53 8.22 2ebpA13 ASN 52 HA -0.02 0.02 0.34 -0.75 4.76 4.34 2ebpA13 ASN 52 HB2 -0.02 0.17 -0.31 -0.04 2.88 2.68 2ebpA13 ASN 52 HB3 -0.01 0.04 0.25 -0.04 2.79 3.02 2ebpA13 ASN 52 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2ebpA13 ASN 52 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 2ebpA13 ASN 53 H -0.01 0.01 -0.15 -0.55 8.53 7.83 2ebpA13 ASN 53 HA 0.02 -0.03 0.22 -0.75 4.76 4.21 2ebpA13 ASN 53 HB2 0.01 -0.07 -0.14 -0.04 2.88 2.64 2ebpA13 ASN 53 HB3 0.01 0.23 0.14 -0.04 2.79 3.12 2ebpA13 ASN 53 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2ebpA13 ASN 53 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2ebpA13 LYS 54 H 0.00 -0.09 -0.46 -0.55 8.42 7.32 2ebpA13 LYS 54 HA 0.02 0.07 0.58 -0.75 4.32 4.23 2ebpA13 LYS 54 HB2 0.01 0.16 -0.23 -0.04 1.87 1.77 2ebpA13 LYS 54 HB3 0.00 0.14 0.07 -0.04 1.79 1.95 2ebpA13 LYS 54 HG2 0.02 -0.01 -0.29 -0.04 1.46 1.14 2ebpA13 LYS 54 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 2ebpA13 LYS 54 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 2ebpA13 LYS 54 HD3 0.01 0.10 -0.08 -0.04 1.68 1.67 2ebpA13 LYS 54 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2ebpA13 LYS 54 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2ebpA13 VAL 55 H 0.03 0.19 0.09 -0.55 8.24 8.00 2ebpA13 VAL 55 HA 0.05 0.37 1.01 -0.75 4.13 4.80 2ebpA13 VAL 55 HB 0.07 -0.09 -0.12 -0.04 2.12 1.94 2ebpA13 VAL 55 HG13 0.05 0.00 0.05 -0.04 0.97 1.03 2ebpA13 VAL 55 HG23 0.08 -0.00 -0.25 -0.04 0.95 0.74 2ebpA13 GLY 56 H 0.10 0.26 0.18 -0.55 8.43 8.43 2ebpA13 GLY 56 HA2 0.07 0.09 0.64 -0.51 4.01 4.29 2ebpA13 GLY 56 HA3 0.07 0.28 0.46 -0.51 4.01 4.30 2ebpA13 THR 57 H 0.08 0.34 0.21 -0.55 8.28 8.37 2ebpA13 THR 57 HA 0.12 0.45 1.11 -0.75 4.39 5.31 2ebpA13 THR 57 HB -0.02 -0.02 0.00 -0.04 4.32 4.24 2ebpA13 THR 57 HG23 0.04 0.03 -0.29 -0.04 1.22 0.96 2ebpA13 PHE 58 H -0.08 0.49 0.22 -0.55 8.34 8.42 2ebpA13 PHE 58 HA -0.18 0.14 0.84 -0.75 4.62 4.66 2ebpA13 PHE 58 HB2 -0.07 0.04 -0.00 -0.04 3.15 3.08 2ebpA13 PHE 58 HB3 -0.01 0.03 -0.24 -0.04 3.06 2.79 2ebpA13 PHE 58 HD2 0.07 0.10 -0.24 -0.04 7.28 7.18 2ebpA13 PHE 58 HE2 0.25 -0.04 -0.32 -0.04 7.38 7.24 2ebpA13 PHE 58 HZ 0.29 -0.02 -0.18 -0.04 7.32 7.37 2ebpA13 LYS 59 H -0.33 0.17 0.12 -0.55 8.42 7.83 2ebpA13 LYS 59 HA -0.54 0.07 0.51 -0.75 4.32 3.62 2ebpA13 LYS 59 HB2 -0.39 0.06 0.10 -0.04 1.87 1.59 2ebpA13 LYS 59 HB3 -0.27 -0.12 0.06 -0.04 1.79 1.43 2ebpA13 LYS 59 HG2 -0.44 -0.01 0.01 -0.04 1.46 0.99 2ebpA13 LYS 59 HG3 -0.48 0.07 0.02 -0.04 1.46 1.03 2ebpA13 LYS 59 HD2 -0.67 -0.08 0.08 -0.04 1.69 0.99 2ebpA13 LYS 59 HD3 -0.31 0.05 -0.01 -0.04 1.68 1.36 2ebpA13 LYS 59 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.87 2ebpA13 LYS 59 HE3 -0.30 0.02 0.02 -0.04 2.99 2.69 2ebpA13 PHE 60 H -1.32 0.15 0.23 -0.55 8.34 6.84 2ebpA13 PHE 60 HA 0.02 0.17 0.65 -0.75 4.62 4.71 2ebpA13 PHE 60 HB2 -0.31 0.07 -0.01 -0.04 3.15 2.86 2ebpA13 PHE 60 HB3 -1.26 0.05 0.06 -0.04 3.06 1.87 2ebpA13 PHE 60 HD2 -0.69 0.04 0.03 -0.04 7.28 6.62 2ebpA13 PHE 60 HE2 -0.31 0.12 0.06 -0.04 7.38 7.20 2ebpA13 PHE 60 HZ -0.21 0.02 0.04 -0.04 7.32 7.13 2ebpA13 ILE 61 H -0.66 0.02 0.10 -0.55 8.25 7.16 2ebpA13 ILE 61 HA 0.09 0.15 0.39 -0.75 4.18 4.06 2ebpA13 ILE 61 HB -0.16 0.07 0.08 -0.04 1.89 1.84 2ebpA13 ILE 61 HG12 -0.37 -0.16 0.06 -0.04 1.49 0.98 2ebpA13 ILE 61 HG13 -0.38 0.07 -0.22 -0.04 1.21 0.64 2ebpA13 ILE 61 HG23 -0.07 -0.00 0.07 -0.04 0.93 0.89 2ebpA13 ILE 61 HD13 -0.17 0.02 -0.02 -0.04 0.88 0.67 2ebpA13 TYR 62 H 0.11 -0.09 -0.86 -0.55 8.29 6.90 2ebpA13 TYR 62 HA -0.10 0.16 0.65 -0.75 4.56 4.51 2ebpA13 TYR 62 HB2 -0.14 0.02 -0.07 -0.04 3.06 2.82 2ebpA13 TYR 62 HB3 -0.15 0.08 0.03 -0.04 2.98 2.90 2ebpA13 TYR 62 HD2 -0.15 -0.01 -0.08 -0.04 7.15 6.88 2ebpA13 TYR 62 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.72 2ebpA13 VAL 63 H 0.20 0.20 -0.26 -0.55 8.24 7.83 2ebpA13 VAL 63 HA 0.05 0.15 0.99 -0.75 4.13 4.57 2ebpA13 VAL 63 HB 0.20 -0.10 -0.16 -0.04 2.12 2.03 2ebpA13 VAL 63 HG13 0.16 -0.03 -0.24 -0.04 0.97 0.82 2ebpA13 VAL 63 HG23 0.54 0.07 -0.09 -0.04 0.95 1.43 2ebpA13 ASP 64 H 0.22 0.39 0.24 -0.55 8.40 8.71 2ebpA13 ASP 64 HA 0.21 0.21 0.97 -0.75 4.63 5.26 2ebpA13 ASP 64 HB2 0.21 0.04 -0.06 -0.04 2.71 2.86 2ebpA13 ASP 64 HB3 0.12 -0.10 0.10 -0.04 2.70 2.79 2ebpA13 VAL 65 H 0.21 0.23 0.09 -0.55 8.24 8.22 2ebpA13 VAL 65 HA 0.16 -0.03 0.46 -0.75 4.13 3.96 2ebpA13 VAL 65 HB 0.15 0.07 0.16 -0.04 2.12 2.46 2ebpA13 VAL 65 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.85 2ebpA13 VAL 65 HG23 0.43 0.02 -0.00 -0.04 0.95 1.35 2ebpA13 LEU 66 H 0.06 0.29 0.44 -0.55 8.37 8.62 2ebpA13 LEU 66 HA 0.04 0.18 0.61 -0.75 4.35 4.43 2ebpA13 LEU 66 HB2 0.02 0.11 0.19 -0.04 1.64 1.91 2ebpA13 LEU 66 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 2ebpA13 LEU 66 HG 0.05 0.04 0.29 -0.04 1.64 1.99 2ebpA13 LEU 66 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.76 2ebpA13 LEU 66 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2ebpA13 SER 67 H 0.01 0.06 0.13 -0.55 8.46 8.11 2ebpA13 SER 67 HA -0.00 0.08 0.36 -0.75 4.49 4.18 2ebpA13 SER 67 HB2 -0.03 0.16 0.04 -0.04 3.95 4.07 2ebpA13 SER 67 HB3 -0.03 -0.14 0.20 -0.04 3.93 3.91 2ebpA13 SER 68 H 0.01 -0.04 -0.49 -0.55 8.46 7.40 2ebpA13 SER 68 HA 0.01 -0.01 0.29 -0.75 4.49 4.02 2ebpA13 SER 68 HB2 0.02 -0.00 -0.00 -0.04 3.95 3.93 2ebpA13 SER 68 HB3 0.03 -0.09 0.03 -0.04 3.93 3.85 2ebpA13 GLY 69 H 0.02 0.38 -0.46 -0.55 8.43 7.82 2ebpA13 GLY 69 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2ebpA13 GLY 69 HA3 0.01 0.07 0.65 -0.51 4.01 4.24 2ebpA13 PRO 70 HA 0.01 0.02 0.48 -0.51 4.44 4.44 2ebpA13 PRO 70 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 2ebpA13 PRO 70 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2ebpA13 PRO 70 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 2ebpA13 PRO 70 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2ebpA13 PRO 70 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2ebpA13 PRO 70 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 2ebpA13 SER 71 H 0.01 0.23 0.22 -0.55 8.46 8.38 2ebpA13 SER 71 HA 0.01 0.11 0.85 -0.75 4.49 4.71 2ebpA13 SER 71 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 2ebpA13 SER 71 HB3 0.01 0.00 -0.06 -0.04 3.93 3.84 2ebpA13 SER 72 H 0.01 0.16 0.09 -0.55 8.46 8.17 2ebpA13 SER 72 HA 0.01 0.10 0.66 -0.75 4.49 4.51 2ebpA13 SER 72 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2ebpA13 SER 72 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2ebpA13 GLY 73 H 0.00 0.28 0.10 -0.55 8.43 8.27 2ebpA13 GLY 73 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2ebpA13 GLY 73 HA3 0.00 0.16 0.27 -0.51 4.01 3.93