============================================================================= 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 6.712 -5.736 8.548 -99.200 -91.000 HIS 15 0.900 -5.227 1.815 -6.424 -99.200 -91.000 PHE 18 1.000 1.683 10.918 -2.661 -99.200 -91.000 TYR 23 0.840 13.420 21.128 0.438 -99.200 -91.000 TRP 47 1.040 -4.614 2.567 6.315 -99.200 -91.000 TRP6 47 1.020 -4.965 0.501 5.231 -99.200 -91.000 PHE 58 1.000 0.310 3.018 2.982 -99.200 -91.000 PHE 60 1.000 -7.817 4.944 3.579 -99.200 -91.000 TYR 62 0.840 -3.179 8.287 -3.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA2 GLY 1 HA2 0.01 -0.05 0.21 -0.51 4.01 3.66 2ebpA2 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.61 2ebpA2 SER 2 H 0.00 0.14 0.07 -0.55 8.46 8.13 2ebpA2 SER 2 HA 0.00 0.12 0.85 -0.75 4.49 4.70 2ebpA2 SER 2 HB2 0.00 -0.09 0.01 -0.04 3.95 3.83 2ebpA2 SER 2 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2ebpA2 SER 3 H -0.00 0.13 0.13 -0.55 8.46 8.16 2ebpA2 SER 3 HA -0.01 0.08 0.29 -0.75 4.49 4.10 2ebpA2 SER 3 HB2 -0.00 0.04 0.12 -0.04 3.95 4.06 2ebpA2 SER 3 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.93 2ebpA2 GLY 4 H -0.00 -0.01 -0.13 -0.55 8.43 7.74 2ebpA2 GLY 4 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2ebpA2 GLY 4 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.72 2ebpA2 SER 5 H -0.01 0.06 0.18 -0.55 8.46 8.15 2ebpA2 SER 5 HA -0.00 0.16 0.88 -0.75 4.49 4.77 2ebpA2 SER 5 HB2 -0.02 0.14 0.06 -0.04 3.95 4.10 2ebpA2 SER 5 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.91 2ebpA2 SER 6 H 0.01 0.20 0.10 -0.55 8.46 8.22 2ebpA2 SER 6 HA 0.00 0.08 0.42 -0.75 4.49 4.24 2ebpA2 SER 6 HB2 0.04 -0.01 0.01 -0.04 3.95 3.96 2ebpA2 SER 6 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 2ebpA2 GLY 7 H 0.01 0.12 -0.08 -0.55 8.43 7.93 2ebpA2 GLY 7 HA2 -0.15 0.12 0.37 -0.51 4.01 3.84 2ebpA2 GLY 7 HA3 -0.17 0.02 0.31 -0.51 4.01 3.67 2ebpA2 PHE 8 H 0.19 0.09 0.09 -0.55 8.34 8.16 2ebpA2 PHE 8 HA -0.02 0.21 0.86 -0.75 4.62 4.92 2ebpA2 PHE 8 HB2 -0.00 -0.04 0.04 -0.04 3.15 3.10 2ebpA2 PHE 8 HB3 -0.01 0.14 -0.05 -0.04 3.06 3.10 2ebpA2 PHE 8 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2ebpA2 PHE 8 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 2ebpA2 PHE 8 HZ -0.00 0.00 -0.05 -0.04 7.32 7.23 2ebpA2 CYS 9 H 0.08 0.28 0.24 -0.55 8.50 8.55 2ebpA2 CYS 9 HA 0.01 0.04 0.37 -0.75 4.58 4.24 2ebpA2 CYS 9 HB2 -0.02 0.14 0.15 -0.04 2.97 3.21 2ebpA2 CYS 9 HB3 -0.04 -0.04 -0.02 -0.04 2.97 2.83 2ebpA2 GLY 10 H 0.08 0.31 -0.02 -0.55 8.43 8.25 2ebpA2 GLY 10 HA2 0.06 0.13 0.40 -0.51 4.01 4.09 2ebpA2 GLY 10 HA3 0.05 0.02 0.40 -0.51 4.01 3.97 2ebpA2 ARG 11 H 0.06 0.16 0.28 -0.55 8.46 8.41 2ebpA2 ARG 11 HA 0.04 0.26 1.14 -0.75 4.34 5.02 2ebpA2 ARG 11 HB2 -0.00 -0.00 0.12 -0.04 1.90 1.98 2ebpA2 ARG 11 HB3 -0.01 0.01 -0.10 -0.04 1.80 1.65 2ebpA2 ARG 11 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2ebpA2 ARG 11 HG3 0.04 -0.06 -0.11 -0.04 1.67 1.50 2ebpA2 ARG 11 HD2 0.01 -0.00 -0.08 -0.04 3.22 3.10 2ebpA2 ARG 11 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 2ebpA2 ALA 12 H 0.06 0.42 0.39 -0.55 8.40 8.73 2ebpA2 ALA 12 HA 0.13 0.18 1.02 -0.75 4.34 4.92 2ebpA2 ALA 12 HB3 0.28 -0.02 -0.26 -0.04 1.41 1.37 2ebpA2 ARG 13 H 0.11 0.60 0.37 -0.55 8.46 8.99 2ebpA2 ARG 13 HA 0.05 0.26 0.92 -0.75 4.34 4.82 2ebpA2 ARG 13 HB2 0.06 -0.01 0.08 -0.04 1.90 2.00 2ebpA2 ARG 13 HB3 0.09 0.00 0.08 -0.04 1.80 1.94 2ebpA2 ARG 13 HG2 0.06 0.02 -0.12 -0.04 1.67 1.59 2ebpA2 ARG 13 HG3 0.04 0.01 -0.05 -0.04 1.67 1.62 2ebpA2 ARG 13 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 2ebpA2 ARG 13 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 2ebpA2 VAL 14 H 0.03 0.62 0.37 -0.55 8.24 8.71 2ebpA2 VAL 14 HA -0.00 0.09 0.63 -0.75 4.13 4.09 2ebpA2 VAL 14 HB 0.01 0.04 0.31 -0.04 2.12 2.43 2ebpA2 VAL 14 HG13 0.01 -0.05 -0.39 -0.04 0.97 0.50 2ebpA2 VAL 14 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 2ebpA2 HIS 15 H -0.27 0.45 0.39 -0.55 8.41 8.44 2ebpA2 HIS 15 HA 0.03 0.07 0.74 -0.75 4.63 4.71 2ebpA2 HIS 15 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 2ebpA2 HIS 15 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 2ebpA2 HIS 15 HD2 0.03 -0.09 -0.20 -0.04 6.97 6.66 2ebpA2 HIS 15 HE1 -0.13 -0.02 0.07 -0.04 7.75 7.62 2ebpA2 THR 16 H -0.48 0.39 0.12 -0.55 8.28 7.76 2ebpA2 THR 16 HA 0.04 0.14 0.92 -0.75 4.39 4.73 2ebpA2 THR 16 HB -0.20 -0.04 0.16 -0.04 4.32 4.20 2ebpA2 THR 16 HG23 0.03 0.01 -0.14 -0.04 1.22 1.07 2ebpA2 ASP 17 H 0.07 0.16 0.03 -0.55 8.40 8.12 2ebpA2 ASP 17 HA 0.08 0.00 0.07 -0.75 4.63 4.03 2ebpA2 ASP 17 HB2 0.03 0.12 -0.03 -0.04 2.71 2.80 2ebpA2 ASP 17 HB3 0.04 -0.23 0.10 -0.04 2.70 2.57 2ebpA2 PHE 18 H 0.13 0.34 0.12 -0.55 8.34 8.38 2ebpA2 PHE 18 HA -0.01 0.12 0.88 -0.75 4.62 4.85 2ebpA2 PHE 18 HB2 -0.42 0.03 -0.10 -0.04 3.15 2.62 2ebpA2 PHE 18 HB3 -0.23 -0.04 0.11 -0.04 3.06 2.86 2ebpA2 PHE 18 HD2 -0.16 0.03 -0.01 -0.04 7.28 7.10 2ebpA2 PHE 18 HE2 -0.09 0.03 -0.08 -0.04 7.38 7.21 2ebpA2 PHE 18 HZ -0.08 -0.07 -0.05 -0.04 7.32 7.08 2ebpA2 THR 19 H -0.48 0.16 0.05 -0.55 8.28 7.46 2ebpA2 THR 19 HA -0.43 0.23 0.99 -0.75 4.39 4.42 2ebpA2 THR 19 HB -0.19 -0.06 0.15 -0.04 4.32 4.17 2ebpA2 THR 19 HG23 -0.14 0.02 -0.04 -0.04 1.22 1.01 2ebpA2 PRO 20 HA -0.31 -0.02 0.39 -0.51 4.44 4.00 2ebpA2 PRO 20 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 2ebpA2 PRO 20 HB3 0.13 -0.08 0.07 -0.04 2.02 2.10 2ebpA2 PRO 20 HG2 -0.08 0.22 -0.07 -0.04 2.03 2.06 2ebpA2 PRO 20 HG3 0.08 0.09 -0.19 -0.04 2.03 1.96 2ebpA2 PRO 20 HD2 -0.30 0.09 0.15 -0.04 3.68 3.58 2ebpA2 PRO 20 HD3 -0.87 0.11 -0.09 -0.04 3.65 2.76 2ebpA2 SER 21 H -0.01 -0.01 0.15 -0.55 8.46 8.04 2ebpA2 SER 21 HA -0.01 0.13 0.41 -0.75 4.49 4.26 2ebpA2 SER 21 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 2ebpA2 SER 21 HB3 0.08 -0.15 0.11 -0.04 3.93 3.93 2ebpA2 PRO 22 HA -0.04 0.20 0.41 -0.51 4.44 4.49 2ebpA2 PRO 22 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.15 2ebpA2 PRO 22 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 2ebpA2 PRO 22 HG2 0.23 -0.04 0.10 -0.04 2.03 2.28 2ebpA2 PRO 22 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2ebpA2 PRO 22 HD2 0.09 0.01 0.25 -0.04 3.68 3.99 2ebpA2 PRO 22 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 2ebpA2 TYR 23 H 0.22 0.03 -0.11 -0.55 8.29 7.89 2ebpA2 TYR 23 HA -0.01 0.15 0.48 -0.75 4.56 4.44 2ebpA2 TYR 23 HB2 -0.00 -0.06 0.07 -0.04 3.06 3.03 2ebpA2 TYR 23 HB3 0.00 -0.00 -0.04 -0.04 2.98 2.89 2ebpA2 TYR 23 HD2 -0.00 -0.02 0.02 -0.04 7.15 7.10 2ebpA2 TYR 23 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 2ebpA2 ASP 24 H 0.11 -0.05 -0.37 -0.55 8.40 7.54 2ebpA2 ASP 24 HA 0.07 -0.06 0.40 -0.75 4.63 4.29 2ebpA2 ASP 24 HB2 0.05 0.09 0.09 -0.04 2.71 2.89 2ebpA2 ASP 24 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.64 2ebpA2 THR 25 H 0.05 0.04 0.24 -0.55 8.28 8.06 2ebpA2 THR 25 HA 0.01 0.27 0.58 -0.75 4.39 4.49 2ebpA2 THR 25 HB 0.03 -0.11 0.17 -0.04 4.32 4.37 2ebpA2 THR 25 HG23 0.02 0.00 -0.20 -0.04 1.22 1.00 2ebpA2 ASP 26 H 0.04 0.01 0.08 -0.55 8.40 7.98 2ebpA2 ASP 26 HA 0.05 0.10 0.32 -0.75 4.63 4.34 2ebpA2 ASP 26 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 2ebpA2 ASP 26 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 2ebpA2 SER 27 H 0.07 -0.06 -0.41 -0.55 8.46 7.52 2ebpA2 SER 27 HA 0.12 0.04 0.47 -0.75 4.49 4.37 2ebpA2 SER 27 HB2 0.27 0.06 0.00 -0.04 3.95 4.24 2ebpA2 SER 27 HB3 0.13 -0.12 0.04 -0.04 3.93 3.94 2ebpA2 LEU 28 H 0.11 0.08 0.40 -0.55 8.37 8.41 2ebpA2 LEU 28 HA 0.03 0.13 0.44 -0.75 4.35 4.19 2ebpA2 LEU 28 HB2 0.03 -0.08 -0.01 -0.04 1.64 1.54 2ebpA2 LEU 28 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 2ebpA2 LEU 28 HG 0.07 -0.07 0.21 -0.04 1.64 1.81 2ebpA2 LEU 28 HD13 -0.02 -0.05 0.06 -0.04 0.93 0.87 2ebpA2 LEU 28 HD23 0.02 0.09 -0.16 -0.04 0.89 0.80 2ebpA2 LYS 29 H 0.00 0.12 0.15 -0.55 8.42 8.14 2ebpA2 LYS 29 HA -0.02 0.18 0.72 -0.75 4.32 4.44 2ebpA2 LYS 29 HB2 -0.03 0.05 0.14 -0.04 1.87 1.98 2ebpA2 LYS 29 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.79 2ebpA2 LYS 29 HG2 -0.05 -0.00 -0.13 -0.04 1.46 1.24 2ebpA2 LYS 29 HG3 -0.10 0.05 0.13 -0.04 1.46 1.50 2ebpA2 LYS 29 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 2ebpA2 LYS 29 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 2ebpA2 LYS 29 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.87 2ebpA2 LYS 29 HE3 -0.06 0.06 0.01 -0.04 2.99 2.96 2ebpA2 LEU 30 H 0.09 0.52 0.37 -0.55 8.37 8.81 2ebpA2 LEU 30 HA 0.01 0.10 0.72 -0.75 4.35 4.42 2ebpA2 LEU 30 HB2 0.15 -0.11 0.21 -0.04 1.64 1.85 2ebpA2 LEU 30 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 2ebpA2 LEU 30 HG 0.19 0.20 -0.00 -0.04 1.64 1.99 2ebpA2 LEU 30 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.82 2ebpA2 LEU 30 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.59 2ebpA2 LYS 31 H 0.01 0.21 0.12 -0.55 8.42 8.20 2ebpA2 LYS 31 HA 0.02 0.08 0.75 -0.75 4.32 4.42 2ebpA2 LYS 31 HB2 -0.00 -0.00 -0.12 -0.04 1.87 1.70 2ebpA2 LYS 31 HB3 0.00 0.09 -0.17 -0.04 1.79 1.67 2ebpA2 LYS 31 HG2 -0.01 0.18 -0.28 -0.04 1.46 1.32 2ebpA2 LYS 31 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.25 2ebpA2 LYS 31 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2ebpA2 LYS 31 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2ebpA2 LYS 31 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2ebpA2 LYS 31 HE3 0.01 -0.16 0.13 -0.04 2.99 2.93 2ebpA2 LYS 32 H 0.02 0.10 0.02 -0.55 8.42 8.02 2ebpA2 LYS 32 HA 0.03 0.17 0.27 -0.75 4.32 4.04 2ebpA2 LYS 32 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 2ebpA2 LYS 32 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 2ebpA2 LYS 32 HG2 0.04 0.00 -0.06 -0.04 1.46 1.40 2ebpA2 LYS 32 HG3 0.05 0.24 0.10 -0.04 1.46 1.81 2ebpA2 LYS 32 HD2 0.04 0.01 0.05 -0.04 1.69 1.75 2ebpA2 LYS 32 HD3 0.03 -0.04 0.06 -0.04 1.68 1.68 2ebpA2 LYS 32 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2ebpA2 LYS 32 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2ebpA2 GLY 33 H 0.03 0.70 0.44 -0.55 8.43 9.06 2ebpA2 GLY 33 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 2ebpA2 GLY 33 HA3 0.02 0.13 0.80 -0.51 4.01 4.46 2ebpA2 ASP 34 H 0.01 0.13 0.33 -0.55 8.40 8.32 2ebpA2 ASP 34 HA -0.01 0.17 0.98 -0.75 4.63 5.02 2ebpA2 ASP 34 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.77 2ebpA2 ASP 34 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 2ebpA2 ILE 35 H -0.03 0.17 0.20 -0.55 8.25 8.04 2ebpA2 ILE 35 HA -0.01 0.26 0.91 -0.75 4.18 4.57 2ebpA2 ILE 35 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 2ebpA2 ILE 35 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.38 2ebpA2 ILE 35 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 2ebpA2 ILE 35 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2ebpA2 ILE 35 HD13 0.01 0.01 -0.15 -0.04 0.88 0.72 2ebpA2 ILE 36 H -0.04 0.33 0.35 -0.55 8.25 8.34 2ebpA2 ILE 36 HA -0.15 0.28 0.93 -0.75 4.18 4.49 2ebpA2 ILE 36 HB -0.21 -0.04 -0.01 -0.04 1.89 1.58 2ebpA2 ILE 36 HG12 -0.22 0.06 -0.23 -0.04 1.49 1.06 2ebpA2 ILE 36 HG13 -0.14 -0.04 -0.74 -0.04 1.21 0.25 2ebpA2 ILE 36 HG23 -0.42 0.00 -0.35 -0.04 0.93 0.12 2ebpA2 ILE 36 HD13 -0.36 -0.01 -0.20 -0.04 0.88 0.27 2ebpA2 ASP 37 H -0.20 0.59 0.25 -0.55 8.40 8.50 2ebpA2 ASP 37 HA -0.14 0.21 0.85 -0.75 4.63 4.79 2ebpA2 ASP 37 HB2 -0.52 0.03 0.29 -0.04 2.71 2.47 2ebpA2 ASP 37 HB3 -0.96 0.02 0.05 -0.04 2.70 1.77 2ebpA2 ILE 38 H 0.04 0.49 0.34 -0.55 8.25 8.57 2ebpA2 ILE 38 HA 0.16 0.05 0.43 -0.75 4.18 4.07 2ebpA2 ILE 38 HB 0.03 -0.05 0.00 -0.04 1.89 1.83 2ebpA2 ILE 38 HG12 0.51 0.01 -0.21 -0.04 1.49 1.76 2ebpA2 ILE 38 HG13 0.21 0.01 -0.14 -0.04 1.21 1.24 2ebpA2 ILE 38 HG23 -0.31 0.02 -0.27 -0.04 0.93 0.33 2ebpA2 ILE 38 HD13 0.26 -0.02 -0.31 -0.04 0.88 0.78 2ebpA2 ILE 39 H 0.12 0.54 0.52 -0.55 8.25 8.88 2ebpA2 ILE 39 HA 0.16 0.06 0.77 -0.75 4.18 4.42 2ebpA2 ILE 39 HB 0.10 0.00 0.06 -0.04 1.89 2.01 2ebpA2 ILE 39 HG12 0.43 -0.02 -0.05 -0.04 1.49 1.82 2ebpA2 ILE 39 HG13 0.20 0.16 0.08 -0.04 1.21 1.61 2ebpA2 ILE 39 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.92 2ebpA2 ILE 39 HD13 0.13 -0.02 -0.23 -0.04 0.88 0.73 2ebpA2 SER 40 H 0.01 0.37 0.22 -0.55 8.46 8.51 2ebpA2 SER 40 HA -0.12 0.16 0.84 -0.75 4.49 4.62 2ebpA2 SER 40 HB2 -0.03 0.06 -0.10 -0.04 3.95 3.85 2ebpA2 SER 40 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.96 2ebpA2 LYS 41 H -0.30 0.23 0.01 -0.55 8.42 7.80 2ebpA2 LYS 41 HA -0.88 0.16 0.98 -0.75 4.32 3.83 2ebpA2 LYS 41 HB2 -1.91 0.08 -0.03 -0.04 1.87 -0.04 2ebpA2 LYS 41 HB3 -1.78 -0.07 -0.13 -0.04 1.79 -0.23 2ebpA2 LYS 41 HG2 -0.42 -0.04 0.08 -0.04 1.46 1.04 2ebpA2 LYS 41 HG3 -0.42 0.06 0.04 -0.04 1.46 1.10 2ebpA2 LYS 41 HD2 -0.74 -0.06 -0.14 -0.04 1.69 0.71 2ebpA2 LYS 41 HD3 -0.30 0.03 -0.08 -0.04 1.68 1.29 2ebpA2 LYS 41 HE2 -0.54 0.03 -0.07 -0.04 2.99 2.36 2ebpA2 LYS 41 HE3 -0.21 -0.05 -0.09 -0.04 2.99 2.61 2ebpA2 PRO 42 HA -0.03 0.10 0.37 -0.51 4.44 4.36 2ebpA2 PRO 42 HB2 0.06 -0.06 -0.12 -0.04 2.28 2.12 2ebpA2 PRO 42 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 2ebpA2 PRO 42 HG2 0.23 -0.12 -0.28 -0.04 2.03 1.82 2ebpA2 PRO 42 HG3 0.10 0.10 0.04 -0.04 2.03 2.23 2ebpA2 PRO 42 HD2 0.00 0.02 0.12 -0.04 3.68 3.78 2ebpA2 PRO 42 HD3 -0.06 0.15 -0.02 -0.04 3.65 3.67 2ebpA2 PRO 43 HA 0.02 0.12 0.42 -0.51 4.44 4.48 2ebpA2 PRO 43 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2ebpA2 PRO 43 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2ebpA2 PRO 43 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2ebpA2 PRO 43 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2ebpA2 PRO 43 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2ebpA2 PRO 43 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2ebpA2 MET 44 H 0.05 0.15 -0.18 -0.55 8.47 7.95 2ebpA2 MET 44 HA 0.06 0.11 0.60 -0.75 4.52 4.54 2ebpA2 MET 44 HB2 0.03 0.09 -0.20 -0.04 2.15 2.03 2ebpA2 MET 44 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 2ebpA2 MET 44 HG2 0.06 0.01 -0.20 -0.04 2.63 2.46 2ebpA2 MET 44 HG3 0.05 0.03 0.03 -0.04 2.56 2.62 2ebpA2 MET 44 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2ebpA2 GLY 45 H 0.20 0.24 -0.00 -0.55 8.43 8.32 2ebpA2 GLY 45 HA2 0.09 0.03 0.28 -0.51 4.01 3.90 2ebpA2 GLY 45 HA3 0.10 0.11 0.69 -0.51 4.01 4.40 2ebpA2 THR 46 H 0.12 0.20 0.13 -0.55 8.28 8.18 2ebpA2 THR 46 HA 0.06 0.12 0.99 -0.75 4.39 4.80 2ebpA2 THR 46 HB 0.05 0.03 0.00 -0.04 4.32 4.37 2ebpA2 THR 46 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.12 2ebpA2 TRP 47 H -0.02 0.38 0.35 -0.55 7.97 8.14 2ebpA2 TRP 47 HA -0.08 0.23 0.90 -0.75 4.62 4.92 2ebpA2 TRP 47 HB2 -0.90 0.03 -0.07 -0.04 3.23 2.25 2ebpA2 TRP 47 HB3 -0.52 -0.03 -0.13 -0.04 3.23 2.51 2ebpA2 TRP 47 HD1 0.02 -0.02 -0.52 -0.04 7.22 6.66 2ebpA2 TRP 47 HE1 -0.26 0.24 -0.17 -0.04 10.20 9.96 2ebpA2 TRP 47 HE3 0.22 -0.01 -0.21 -0.04 7.59 7.55 2ebpA2 TRP 47 HZ2 -0.19 0.08 -0.08 -0.04 7.44 7.20 2ebpA2 TRP 47 HZ3 0.15 -0.04 -0.16 -0.04 7.13 7.04 2ebpA2 TRP 47 HH2 0.01 0.01 -0.08 -0.04 7.19 7.09 2ebpA2 MET 48 H 0.10 0.51 0.30 -0.55 8.47 8.83 2ebpA2 MET 48 HA 0.37 0.15 0.99 -0.75 4.52 5.28 2ebpA2 MET 48 HB2 0.12 0.06 0.03 -0.04 2.15 2.31 2ebpA2 MET 48 HB3 0.08 -0.05 0.24 -0.04 2.03 2.27 2ebpA2 MET 48 HG2 0.13 -0.11 -0.26 -0.04 2.63 2.34 2ebpA2 MET 48 HG3 0.13 0.39 0.10 -0.04 2.56 3.15 2ebpA2 MET 48 HE3 0.06 0.02 -0.02 -0.04 2.10 2.11 2ebpA2 GLY 49 H 0.31 0.25 0.07 -0.55 8.43 8.51 2ebpA2 GLY 49 HA2 0.12 0.17 0.90 -0.51 4.01 4.69 2ebpA2 GLY 49 HA3 -0.02 -0.02 0.04 -0.51 4.01 3.50 2ebpA2 LEU 50 H -0.09 0.48 0.28 -0.55 8.37 8.49 2ebpA2 LEU 50 HA -0.03 0.24 0.85 -0.75 4.35 4.66 2ebpA2 LEU 50 HB2 0.04 0.05 -0.04 -0.04 1.64 1.65 2ebpA2 LEU 50 HB3 -0.25 -0.03 0.17 -0.04 1.64 1.49 2ebpA2 LEU 50 HG -0.08 -0.10 -0.34 -0.04 1.64 1.09 2ebpA2 LEU 50 HD13 0.02 0.01 -0.32 -0.04 0.93 0.60 2ebpA2 LEU 50 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.76 2ebpA2 LEU 51 H -0.05 0.87 0.22 -0.55 8.37 8.86 2ebpA2 LEU 51 HA -0.09 0.10 0.92 -0.75 4.35 4.52 2ebpA2 LEU 51 HB2 -0.13 -0.01 -0.10 -0.04 1.64 1.36 2ebpA2 LEU 51 HB3 -0.08 0.08 0.06 -0.04 1.64 1.66 2ebpA2 LEU 51 HG -0.05 0.02 -0.27 -0.04 1.64 1.30 2ebpA2 LEU 51 HD13 -0.06 0.02 0.11 -0.04 0.93 0.95 2ebpA2 LEU 51 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2ebpA2 ASN 52 H -0.06 0.18 0.16 -0.55 8.53 8.28 2ebpA2 ASN 52 HA -0.03 0.03 0.35 -0.75 4.76 4.36 2ebpA2 ASN 52 HB2 -0.03 0.20 -0.07 -0.04 2.88 2.94 2ebpA2 ASN 52 HB3 -0.02 0.02 0.21 -0.04 2.79 2.96 2ebpA2 ASN 52 HD21 -0.03 -0.02 0.10 -0.04 7.03 7.05 2ebpA2 ASN 52 HD22 -0.03 0.02 0.05 -0.04 7.74 7.75 2ebpA2 ASN 53 H -0.03 0.01 -0.24 -0.55 8.53 7.72 2ebpA2 ASN 53 HA -0.00 -0.03 0.20 -0.75 4.76 4.17 2ebpA2 ASN 53 HB2 -0.01 -0.08 -0.15 -0.04 2.88 2.61 2ebpA2 ASN 53 HB3 -0.00 0.25 0.13 -0.04 2.79 3.12 2ebpA2 ASN 53 HD21 0.00 0.06 0.10 -0.04 7.03 7.16 2ebpA2 ASN 53 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2ebpA2 LYS 54 H -0.02 0.05 -0.51 -0.55 8.42 7.39 2ebpA2 LYS 54 HA 0.01 0.09 0.75 -0.75 4.32 4.41 2ebpA2 LYS 54 HB2 -0.00 0.10 -0.18 -0.04 1.87 1.74 2ebpA2 LYS 54 HB3 -0.01 0.12 0.10 -0.04 1.79 1.96 2ebpA2 LYS 54 HG2 0.02 -0.02 -0.29 -0.04 1.46 1.13 2ebpA2 LYS 54 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 2ebpA2 LYS 54 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2ebpA2 LYS 54 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 2ebpA2 LYS 54 HE2 0.02 0.06 -0.17 -0.04 2.99 2.86 2ebpA2 LYS 54 HE3 0.02 -0.11 -0.18 -0.04 2.99 2.68 2ebpA2 VAL 55 H 0.03 0.21 0.12 -0.55 8.24 8.05 2ebpA2 VAL 55 HA 0.03 0.31 1.18 -0.75 4.13 4.90 2ebpA2 VAL 55 HB 0.06 -0.11 -0.09 -0.04 2.12 1.94 2ebpA2 VAL 55 HG13 0.05 0.00 0.07 -0.04 0.97 1.05 2ebpA2 VAL 55 HG23 0.08 0.03 -0.20 -0.04 0.95 0.82 2ebpA2 GLY 56 H 0.07 0.21 0.16 -0.55 8.43 8.33 2ebpA2 GLY 56 HA2 0.07 0.11 0.83 -0.51 4.01 4.51 2ebpA2 GLY 56 HA3 0.07 0.36 0.50 -0.51 4.01 4.44 2ebpA2 THR 57 H 0.12 0.36 0.17 -0.55 8.28 8.38 2ebpA2 THR 57 HA 0.20 0.28 0.98 -0.75 4.39 5.10 2ebpA2 THR 57 HB 0.06 0.00 0.01 -0.04 4.32 4.35 2ebpA2 THR 57 HG23 0.07 0.00 -0.22 -0.04 1.22 1.03 2ebpA2 PHE 58 H 0.13 0.78 0.35 -0.55 8.34 9.04 2ebpA2 PHE 58 HA -0.15 0.08 0.55 -0.75 4.62 4.34 2ebpA2 PHE 58 HB2 -0.08 0.01 0.08 -0.04 3.15 3.12 2ebpA2 PHE 58 HB3 0.02 0.05 -0.34 -0.04 3.06 2.75 2ebpA2 PHE 58 HD2 0.06 0.03 -0.21 -0.04 7.28 7.12 2ebpA2 PHE 58 HE2 0.21 -0.06 -0.53 -0.04 7.38 6.97 2ebpA2 PHE 58 HZ 0.51 -0.02 -0.33 -0.04 7.32 7.43 2ebpA2 LYS 59 H -0.24 0.17 0.14 -0.55 8.42 7.94 2ebpA2 LYS 59 HA -0.50 0.13 0.81 -0.75 4.32 4.01 2ebpA2 LYS 59 HB2 -0.27 0.04 0.09 -0.04 1.87 1.69 2ebpA2 LYS 59 HB3 -0.48 -0.11 0.11 -0.04 1.79 1.27 2ebpA2 LYS 59 HG2 -0.36 0.07 0.05 -0.04 1.46 1.18 2ebpA2 LYS 59 HG3 -0.38 -0.01 -0.03 -0.04 1.46 1.00 2ebpA2 LYS 59 HD2 -0.23 0.04 -0.01 -0.04 1.69 1.45 2ebpA2 LYS 59 HD3 -0.17 0.02 -0.00 -0.04 1.68 1.48 2ebpA2 LYS 59 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.93 2ebpA2 LYS 59 HE3 -0.36 -0.11 0.04 -0.04 2.99 2.53 2ebpA2 PHE 60 H -1.38 0.17 0.20 -0.55 8.34 6.78 2ebpA2 PHE 60 HA -0.52 0.17 0.62 -0.75 4.62 4.13 2ebpA2 PHE 60 HB2 -1.12 0.09 -0.06 -0.04 3.15 2.02 2ebpA2 PHE 60 HB3 -2.97 0.04 -0.00 -0.04 3.06 0.09 2ebpA2 PHE 60 HD2 -0.85 0.03 -0.02 -0.04 7.28 6.40 2ebpA2 PHE 60 HE2 -0.18 0.13 0.04 -0.04 7.38 7.33 2ebpA2 PHE 60 HZ -0.13 0.02 0.06 -0.04 7.32 7.23 2ebpA2 ILE 61 H -1.04 0.04 0.11 -0.55 8.25 6.81 2ebpA2 ILE 61 HA -0.00 0.14 0.36 -0.75 4.18 3.93 2ebpA2 ILE 61 HB -0.14 0.07 0.06 -0.04 1.89 1.83 2ebpA2 ILE 61 HG12 -0.42 -0.18 0.05 -0.04 1.49 0.90 2ebpA2 ILE 61 HG13 -0.28 0.09 -0.25 -0.04 1.21 0.73 2ebpA2 ILE 61 HG23 -0.22 0.00 0.09 -0.04 0.93 0.76 2ebpA2 ILE 61 HD13 -0.20 0.02 -0.02 -0.04 0.88 0.64 2ebpA2 TYR 62 H -0.04 -0.11 -0.74 -0.55 8.29 6.86 2ebpA2 TYR 62 HA -0.25 0.08 0.44 -0.75 4.56 4.08 2ebpA2 TYR 62 HB2 -0.17 -0.04 -0.08 -0.04 3.06 2.73 2ebpA2 TYR 62 HB3 -0.15 0.07 -0.06 -0.04 2.98 2.80 2ebpA2 TYR 62 HD2 -0.19 0.07 -0.09 -0.04 7.15 6.91 2ebpA2 TYR 62 HE2 -0.07 0.04 -0.11 -0.04 6.85 6.67 2ebpA2 VAL 63 H 0.07 0.28 -0.29 -0.55 8.24 7.76 2ebpA2 VAL 63 HA 0.04 0.07 0.97 -0.75 4.13 4.45 2ebpA2 VAL 63 HB 0.18 -0.12 -0.28 -0.04 2.12 1.87 2ebpA2 VAL 63 HG13 0.17 -0.03 -0.23 -0.04 0.97 0.84 2ebpA2 VAL 63 HG23 0.35 0.00 -0.17 -0.04 0.95 1.09 2ebpA2 ASP 64 H 0.20 0.31 0.19 -0.55 8.40 8.55 2ebpA2 ASP 64 HA 0.13 0.20 0.94 -0.75 4.63 5.15 2ebpA2 ASP 64 HB2 0.15 0.01 0.14 -0.04 2.71 2.97 2ebpA2 ASP 64 HB3 0.08 0.04 -0.06 -0.04 2.70 2.72 2ebpA2 VAL 65 H 0.14 0.22 0.10 -0.55 8.24 8.14 2ebpA2 VAL 65 HA 0.21 0.06 0.64 -0.75 4.13 4.29 2ebpA2 VAL 65 HB 0.16 0.08 0.19 -0.04 2.12 2.51 2ebpA2 VAL 65 HG13 0.16 -0.05 -0.10 -0.04 0.97 0.94 2ebpA2 VAL 65 HG23 0.45 -0.00 -0.05 -0.04 0.95 1.31 2ebpA2 LEU 66 H 0.11 0.32 0.47 -0.55 8.37 8.72 2ebpA2 LEU 66 HA 0.06 0.17 0.49 -0.75 4.35 4.31 2ebpA2 LEU 66 HB2 0.06 -0.05 0.11 -0.04 1.64 1.72 2ebpA2 LEU 66 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 2ebpA2 LEU 66 HG 0.08 0.05 0.13 -0.04 1.64 1.85 2ebpA2 LEU 66 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2ebpA2 LEU 66 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2ebpA2 SER 67 H 0.08 0.10 0.12 -0.55 8.46 8.21 2ebpA2 SER 67 HA 0.04 0.02 0.35 -0.75 4.49 4.15 2ebpA2 SER 67 HB2 0.06 -0.15 0.23 -0.04 3.95 4.05 2ebpA2 SER 67 HB3 0.06 -0.02 0.03 -0.04 3.93 3.96 2ebpA2 SER 68 H 0.07 0.00 -0.59 -0.55 8.46 7.39 2ebpA2 SER 68 HA 0.04 0.10 0.86 -0.75 4.49 4.73 2ebpA2 SER 68 HB2 0.05 -0.03 -0.01 -0.04 3.95 3.92 2ebpA2 SER 68 HB3 0.07 -0.04 0.06 -0.04 3.93 3.97 2ebpA2 GLY 69 H 0.03 0.10 0.15 -0.55 8.43 8.16 2ebpA2 GLY 69 HA2 0.03 0.23 0.90 -0.51 4.01 4.65 2ebpA2 GLY 69 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 2ebpA2 PRO 70 HA 0.01 0.08 0.45 -0.51 4.44 4.47 2ebpA2 PRO 70 HB2 0.01 0.02 0.11 -0.04 2.28 2.37 2ebpA2 PRO 70 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2ebpA2 PRO 70 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 2ebpA2 PRO 70 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2ebpA2 PRO 70 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2ebpA2 PRO 70 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2ebpA2 SER 71 H 0.01 0.27 0.31 -0.55 8.46 8.50 2ebpA2 SER 71 HA 0.01 0.10 0.76 -0.75 4.49 4.61 2ebpA2 SER 71 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.80 2ebpA2 SER 71 HB3 0.01 0.04 0.01 -0.04 3.93 3.94 2ebpA2 SER 72 H 0.01 0.09 0.14 -0.55 8.46 8.14 2ebpA2 SER 72 HA 0.00 0.15 0.52 -0.75 4.49 4.41 2ebpA2 SER 72 HB2 0.00 -0.12 0.18 -0.04 3.95 3.97 2ebpA2 SER 72 HB3 0.00 0.05 0.01 -0.04 3.93 3.96 2ebpA2 GLY 73 H 0.00 0.01 0.00 -0.55 8.43 7.90 2ebpA2 GLY 73 HA2 0.00 0.04 0.14 -0.51 4.01 3.69 2ebpA2 GLY 73 HA3 0.00 0.26 0.52 -0.51 4.01 4.28