============================================================================= 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 -6.583 8.077 -99.200 -91.000 HIS 15 0.900 -5.050 2.756 -6.674 -99.200 -91.000 PHE 18 1.000 1.551 11.593 -3.662 -99.200 -91.000 TYR 23 0.840 13.528 20.659 -0.287 -99.200 -91.000 TRP 47 1.040 -4.438 2.558 6.657 -99.200 -91.000 TRP6 47 1.020 -4.745 0.433 5.678 -99.200 -91.000 PHE 58 1.000 0.193 2.947 3.282 -99.200 -91.000 PHE 60 1.000 -8.411 4.481 3.579 -99.200 -91.000 TYR 62 0.840 -3.524 8.516 -2.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA8 GLY 1 HA2 -0.01 -0.04 0.12 -0.51 4.01 3.58 2ebpA8 GLY 1 HA3 -0.01 -0.03 0.20 -0.51 4.01 3.66 2ebpA8 SER 2 H -0.01 0.29 0.09 -0.55 8.46 8.28 2ebpA8 SER 2 HA -0.01 0.07 0.66 -0.75 4.49 4.46 2ebpA8 SER 2 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 2ebpA8 SER 2 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 2ebpA8 SER 3 H -0.01 0.17 0.09 -0.55 8.46 8.16 2ebpA8 SER 3 HA -0.01 0.16 0.84 -0.75 4.49 4.72 2ebpA8 SER 3 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 2ebpA8 SER 3 HB3 -0.01 0.02 0.01 -0.04 3.93 3.92 2ebpA8 GLY 4 H -0.02 0.33 0.21 -0.55 8.43 8.41 2ebpA8 GLY 4 HA2 -0.02 0.10 0.53 -0.51 4.01 4.11 2ebpA8 GLY 4 HA3 -0.03 0.04 0.21 -0.51 4.01 3.72 2ebpA8 SER 5 H -0.05 0.20 0.09 -0.55 8.46 8.16 2ebpA8 SER 5 HA -0.08 0.20 0.92 -0.75 4.49 4.77 2ebpA8 SER 5 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.85 2ebpA8 SER 5 HB3 -0.12 0.05 -0.05 -0.04 3.93 3.77 2ebpA8 SER 6 H -0.11 0.29 0.09 -0.55 8.46 8.19 2ebpA8 SER 6 HA -0.21 0.09 0.87 -0.75 4.49 4.49 2ebpA8 SER 6 HB2 -0.07 0.01 0.02 -0.04 3.95 3.87 2ebpA8 SER 6 HB3 -0.08 0.02 -0.04 -0.04 3.93 3.79 2ebpA8 GLY 7 H -0.29 0.08 0.04 -0.55 8.43 7.71 2ebpA8 GLY 7 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.78 2ebpA8 GLY 7 HA3 -0.09 0.23 0.84 -0.51 4.01 4.48 2ebpA8 PHE 8 H 0.03 0.05 0.12 -0.55 8.34 7.99 2ebpA8 PHE 8 HA -0.01 0.13 0.56 -0.75 4.62 4.54 2ebpA8 PHE 8 HB2 0.00 -0.02 0.13 -0.04 3.15 3.23 2ebpA8 PHE 8 HB3 0.01 0.07 0.03 -0.04 3.06 3.13 2ebpA8 PHE 8 HD2 0.01 0.03 -0.10 -0.04 7.28 7.18 2ebpA8 PHE 8 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2ebpA8 PHE 8 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2ebpA8 CYS 9 H 0.11 0.50 0.32 -0.55 8.50 8.88 2ebpA8 CYS 9 HA 0.02 0.05 0.39 -0.75 4.58 4.29 2ebpA8 CYS 9 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.92 2ebpA8 CYS 9 HB3 -0.05 -0.04 -0.04 -0.04 2.97 2.80 2ebpA8 GLY 10 H 0.11 0.14 -0.03 -0.55 8.43 8.10 2ebpA8 GLY 10 HA2 0.06 0.12 0.33 -0.51 4.01 4.01 2ebpA8 GLY 10 HA3 0.07 0.06 0.45 -0.51 4.01 4.08 2ebpA8 ARG 11 H 0.08 0.36 0.25 -0.55 8.46 8.60 2ebpA8 ARG 11 HA 0.04 0.17 0.81 -0.75 4.34 4.61 2ebpA8 ARG 11 HB2 -0.01 0.05 -0.23 -0.04 1.90 1.67 2ebpA8 ARG 11 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.76 2ebpA8 ARG 11 HG2 0.00 -0.01 0.08 -0.04 1.67 1.71 2ebpA8 ARG 11 HG3 -0.05 0.01 0.04 -0.04 1.67 1.63 2ebpA8 ARG 11 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 2ebpA8 ARG 11 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.09 2ebpA8 ALA 12 H 0.04 0.30 0.30 -0.55 8.40 8.50 2ebpA8 ALA 12 HA 0.10 0.31 0.92 -0.75 4.34 4.92 2ebpA8 ALA 12 HB3 0.17 -0.03 -0.18 -0.04 1.41 1.34 2ebpA8 ARG 13 H 0.07 0.35 0.25 -0.55 8.46 8.58 2ebpA8 ARG 13 HA 0.02 0.25 0.99 -0.75 4.34 4.84 2ebpA8 ARG 13 HB2 0.03 0.01 -0.01 -0.04 1.90 1.89 2ebpA8 ARG 13 HB3 0.06 -0.00 0.13 -0.04 1.80 1.94 2ebpA8 ARG 13 HG2 0.05 0.02 -0.28 -0.04 1.67 1.42 2ebpA8 ARG 13 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2ebpA8 ARG 13 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2ebpA8 ARG 13 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.15 2ebpA8 VAL 14 H 0.00 0.56 0.30 -0.55 8.24 8.55 2ebpA8 VAL 14 HA 0.01 0.16 0.62 -0.75 4.13 4.17 2ebpA8 VAL 14 HB -0.02 -0.08 0.37 -0.04 2.12 2.34 2ebpA8 VAL 14 HG13 -0.06 -0.11 -0.37 -0.04 0.97 0.39 2ebpA8 VAL 14 HG23 -0.06 0.00 0.04 -0.04 0.95 0.89 2ebpA8 HIS 15 H 0.05 0.26 0.20 -0.55 8.41 8.37 2ebpA8 HIS 15 HA 0.03 0.07 0.57 -0.75 4.63 4.55 2ebpA8 HIS 15 HB2 0.03 -0.01 0.01 -0.04 3.26 3.25 2ebpA8 HIS 15 HB3 0.03 0.03 0.00 -0.04 3.20 3.22 2ebpA8 HIS 15 HD2 0.06 -0.05 -0.42 -0.04 6.97 6.52 2ebpA8 HIS 15 HE1 0.12 -0.02 0.02 -0.04 7.75 7.83 2ebpA8 THR 16 H -0.74 0.15 -0.01 -0.55 8.28 7.14 2ebpA8 THR 16 HA -0.07 0.18 0.82 -0.75 4.39 4.57 2ebpA8 THR 16 HB -0.27 0.02 -0.02 -0.04 4.32 4.02 2ebpA8 THR 16 HG23 -0.18 -0.00 -0.12 -0.04 1.22 0.87 2ebpA8 ASP 17 H -0.04 0.17 0.08 -0.55 8.40 8.06 2ebpA8 ASP 17 HA -0.03 0.16 0.59 -0.75 4.63 4.60 2ebpA8 ASP 17 HB2 -0.04 0.10 0.05 -0.04 2.71 2.78 2ebpA8 ASP 17 HB3 -0.03 -0.26 0.11 -0.04 2.70 2.48 2ebpA8 PHE 18 H 0.04 0.45 0.13 -0.55 8.34 8.40 2ebpA8 PHE 18 HA -0.14 0.12 0.97 -0.75 4.62 4.80 2ebpA8 PHE 18 HB2 -0.41 -0.03 -0.12 -0.04 3.15 2.54 2ebpA8 PHE 18 HB3 -0.24 -0.02 0.12 -0.04 3.06 2.88 2ebpA8 PHE 18 HD2 -0.26 0.01 -0.32 -0.04 7.28 6.67 2ebpA8 PHE 18 HE2 -0.07 -0.02 -0.12 -0.04 7.38 7.13 2ebpA8 PHE 18 HZ -0.03 -0.06 -0.07 -0.04 7.32 7.12 2ebpA8 THR 19 H -0.54 0.15 0.09 -0.55 8.28 7.44 2ebpA8 THR 19 HA 0.01 0.22 1.00 -0.75 4.39 4.86 2ebpA8 THR 19 HB -0.17 -0.06 0.14 -0.04 4.32 4.20 2ebpA8 THR 19 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 2ebpA8 PRO 20 HA 0.15 -0.04 0.39 -0.51 4.44 4.43 2ebpA8 PRO 20 HB2 0.14 0.10 0.03 -0.04 2.28 2.52 2ebpA8 PRO 20 HB3 0.35 -0.11 0.01 -0.04 2.02 2.24 2ebpA8 PRO 20 HG2 0.09 0.08 -0.09 -0.04 2.03 2.07 2ebpA8 PRO 20 HG3 0.15 0.28 -0.44 -0.04 2.03 1.98 2ebpA8 PRO 20 HD2 0.10 0.04 0.20 -0.04 3.68 3.97 2ebpA8 PRO 20 HD3 0.40 0.20 0.02 -0.04 3.65 4.22 2ebpA8 SER 21 H 0.09 -0.01 0.16 -0.55 8.46 8.15 2ebpA8 SER 21 HA 0.03 0.15 0.43 -0.75 4.49 4.34 2ebpA8 SER 21 HB2 0.09 -0.05 0.19 -0.04 3.95 4.13 2ebpA8 SER 21 HB3 0.15 -0.17 0.12 -0.04 3.93 3.99 2ebpA8 PRO 22 HA -0.04 0.19 0.38 -0.51 4.44 4.46 2ebpA8 PRO 22 HB2 -0.26 0.03 -0.02 -0.04 2.28 1.99 2ebpA8 PRO 22 HB3 -0.07 0.06 0.10 -0.04 2.02 2.06 2ebpA8 PRO 22 HG2 0.11 -0.02 0.07 -0.04 2.03 2.15 2ebpA8 PRO 22 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2ebpA8 PRO 22 HD2 0.15 0.00 0.25 -0.04 3.68 4.04 2ebpA8 PRO 22 HD3 0.04 0.21 0.20 -0.04 3.65 4.05 2ebpA8 TYR 23 H 0.24 -0.01 -0.20 -0.55 8.29 7.77 2ebpA8 TYR 23 HA 0.01 0.18 0.58 -0.75 4.56 4.58 2ebpA8 TYR 23 HB2 0.01 -0.07 0.06 -0.04 3.06 3.02 2ebpA8 TYR 23 HB3 0.01 0.01 -0.02 -0.04 2.98 2.94 2ebpA8 TYR 23 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 2ebpA8 TYR 23 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2ebpA8 ASP 24 H 0.16 -0.07 -0.19 -0.55 8.40 7.75 2ebpA8 ASP 24 HA 0.09 -0.06 0.41 -0.75 4.63 4.32 2ebpA8 ASP 24 HB2 0.10 0.02 0.14 -0.04 2.71 2.93 2ebpA8 ASP 24 HB3 0.08 -0.07 0.01 -0.04 2.70 2.68 2ebpA8 THR 25 H 0.06 0.04 0.26 -0.55 8.28 8.09 2ebpA8 THR 25 HA 0.04 0.27 0.59 -0.75 4.39 4.54 2ebpA8 THR 25 HB 0.03 0.02 -0.01 -0.04 4.32 4.32 2ebpA8 THR 25 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 2ebpA8 ASP 26 H 0.05 -0.05 0.05 -0.55 8.40 7.90 2ebpA8 ASP 26 HA 0.05 0.12 0.38 -0.75 4.63 4.42 2ebpA8 ASP 26 HB2 0.04 -0.07 0.07 -0.04 2.71 2.71 2ebpA8 ASP 26 HB3 0.04 0.02 0.00 -0.04 2.70 2.73 2ebpA8 SER 27 H 0.06 -0.05 -0.24 -0.55 8.46 7.68 2ebpA8 SER 27 HA 0.04 0.03 0.45 -0.75 4.49 4.25 2ebpA8 SER 27 HB2 0.11 0.03 0.05 -0.04 3.95 4.10 2ebpA8 SER 27 HB3 0.08 0.08 0.01 -0.04 3.93 4.06 2ebpA8 LEU 28 H 0.07 0.22 0.40 -0.55 8.37 8.51 2ebpA8 LEU 28 HA 0.05 0.15 0.44 -0.75 4.35 4.23 2ebpA8 LEU 28 HB2 0.05 -0.04 -0.00 -0.04 1.64 1.61 2ebpA8 LEU 28 HB3 0.02 0.03 0.04 -0.04 1.64 1.68 2ebpA8 LEU 28 HG 0.10 -0.08 0.28 -0.04 1.64 1.90 2ebpA8 LEU 28 HD13 0.17 -0.04 -0.13 -0.04 0.93 0.88 2ebpA8 LEU 28 HD23 0.05 0.08 -0.03 -0.04 0.89 0.95 2ebpA8 LYS 29 H 0.03 0.14 0.14 -0.55 8.42 8.17 2ebpA8 LYS 29 HA 0.11 0.18 0.78 -0.75 4.32 4.63 2ebpA8 LYS 29 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 2ebpA8 LYS 29 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 2ebpA8 LYS 29 HG2 0.02 0.01 -0.17 -0.04 1.46 1.27 2ebpA8 LYS 29 HG3 0.03 0.02 0.10 -0.04 1.46 1.58 2ebpA8 LYS 29 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 2ebpA8 LYS 29 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2ebpA8 LYS 29 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2ebpA8 LYS 29 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2ebpA8 LEU 30 H 0.12 0.61 0.37 -0.55 8.37 8.92 2ebpA8 LEU 30 HA -0.03 0.11 0.87 -0.75 4.35 4.55 2ebpA8 LEU 30 HB2 0.02 -0.15 0.21 -0.04 1.64 1.67 2ebpA8 LEU 30 HB3 -0.04 0.08 0.08 -0.04 1.64 1.71 2ebpA8 LEU 30 HG -0.03 0.16 -0.13 -0.04 1.64 1.60 2ebpA8 LEU 30 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.79 2ebpA8 LEU 30 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.56 2ebpA8 LYS 31 H -0.03 0.22 0.14 -0.55 8.42 8.21 2ebpA8 LYS 31 HA -0.02 0.01 0.76 -0.75 4.32 4.32 2ebpA8 LYS 31 HB2 -0.01 0.03 -0.33 -0.04 1.87 1.51 2ebpA8 LYS 31 HB3 -0.02 0.03 -0.19 -0.04 1.79 1.58 2ebpA8 LYS 31 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 2ebpA8 LYS 31 HG3 -0.02 -0.00 -0.09 -0.04 1.46 1.31 2ebpA8 LYS 31 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.48 2ebpA8 LYS 31 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.54 2ebpA8 LYS 31 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2ebpA8 LYS 31 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2ebpA8 LYS 32 H -0.02 0.06 -0.08 -0.55 8.42 7.82 2ebpA8 LYS 32 HA -0.01 0.28 0.20 -0.75 4.32 4.04 2ebpA8 LYS 32 HB2 -0.00 -0.08 0.11 -0.04 1.87 1.86 2ebpA8 LYS 32 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 2ebpA8 LYS 32 HG2 0.03 0.10 0.08 -0.04 1.46 1.63 2ebpA8 LYS 32 HG3 -0.01 -0.13 -0.31 -0.04 1.46 0.97 2ebpA8 LYS 32 HD2 -0.00 -0.09 0.05 -0.04 1.69 1.61 2ebpA8 LYS 32 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2ebpA8 LYS 32 HE2 0.04 0.11 0.11 -0.04 2.99 3.22 2ebpA8 LYS 32 HE3 0.02 -0.17 0.16 -0.04 2.99 2.96 2ebpA8 GLY 33 H 0.01 0.52 0.37 -0.55 8.43 8.78 2ebpA8 GLY 33 HA2 0.01 -0.05 0.33 -0.51 4.01 3.78 2ebpA8 GLY 33 HA3 0.00 0.13 0.77 -0.51 4.01 4.40 2ebpA8 ASP 34 H -0.01 0.10 0.30 -0.55 8.40 8.25 2ebpA8 ASP 34 HA -0.02 0.15 0.97 -0.75 4.63 4.98 2ebpA8 ASP 34 HB2 -0.03 -0.02 0.19 -0.04 2.71 2.81 2ebpA8 ASP 34 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 2ebpA8 ILE 35 H -0.03 0.16 0.19 -0.55 8.25 8.02 2ebpA8 ILE 35 HA -0.03 0.30 0.92 -0.75 4.18 4.61 2ebpA8 ILE 35 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 2ebpA8 ILE 35 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.41 2ebpA8 ILE 35 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 2ebpA8 ILE 35 HG23 -0.05 -0.00 -0.08 -0.04 0.93 0.75 2ebpA8 ILE 35 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 2ebpA8 ILE 36 H -0.05 0.34 0.30 -0.55 8.25 8.29 2ebpA8 ILE 36 HA -0.09 0.22 0.91 -0.75 4.18 4.47 2ebpA8 ILE 36 HB -0.22 -0.06 -0.06 -0.04 1.89 1.51 2ebpA8 ILE 36 HG12 -0.18 0.06 -0.22 -0.04 1.49 1.10 2ebpA8 ILE 36 HG13 -0.14 -0.03 -0.67 -0.04 1.21 0.34 2ebpA8 ILE 36 HG23 -0.29 -0.00 -0.41 -0.04 0.93 0.19 2ebpA8 ILE 36 HD13 -0.37 -0.01 -0.20 -0.04 0.88 0.25 2ebpA8 ASP 37 H -0.06 0.54 0.17 -0.55 8.40 8.50 2ebpA8 ASP 37 HA -0.10 0.17 0.68 -0.75 4.63 4.62 2ebpA8 ASP 37 HB2 -0.07 0.15 0.31 -0.04 2.71 3.05 2ebpA8 ASP 37 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 2ebpA8 ILE 38 H 0.11 0.33 0.14 -0.55 8.25 8.27 2ebpA8 ILE 38 HA 0.25 0.15 0.50 -0.75 4.18 4.33 2ebpA8 ILE 38 HB 0.10 -0.16 0.05 -0.04 1.89 1.84 2ebpA8 ILE 38 HG12 0.54 0.03 -0.21 -0.04 1.49 1.80 2ebpA8 ILE 38 HG13 0.21 0.09 -0.14 -0.04 1.21 1.33 2ebpA8 ILE 38 HG23 -0.15 0.03 -0.25 -0.04 0.93 0.53 2ebpA8 ILE 38 HD13 0.34 -0.01 -0.25 -0.04 0.88 0.92 2ebpA8 ILE 39 H 0.15 0.42 0.38 -0.55 8.25 8.66 2ebpA8 ILE 39 HA 0.06 0.09 0.66 -0.75 4.18 4.24 2ebpA8 ILE 39 HB 0.05 0.01 -0.03 -0.04 1.89 1.88 2ebpA8 ILE 39 HG12 0.12 0.01 -0.10 -0.04 1.49 1.47 2ebpA8 ILE 39 HG13 0.22 0.07 -0.01 -0.04 1.21 1.44 2ebpA8 ILE 39 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 2ebpA8 ILE 39 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 2ebpA8 SER 40 H -0.04 0.33 0.14 -0.55 8.46 8.34 2ebpA8 SER 40 HA -0.16 0.15 0.68 -0.75 4.49 4.41 2ebpA8 SER 40 HB2 -0.07 0.07 -0.21 -0.04 3.95 3.71 2ebpA8 SER 40 HB3 -0.08 -0.05 0.06 -0.04 3.93 3.82 2ebpA8 LYS 41 H -0.35 0.23 0.01 -0.55 8.42 7.75 2ebpA8 LYS 41 HA -1.14 0.17 0.97 -0.75 4.32 3.57 2ebpA8 LYS 41 HB2 -2.12 0.09 -0.02 -0.04 1.87 -0.23 2ebpA8 LYS 41 HB3 -2.31 -0.05 -0.10 -0.04 1.79 -0.72 2ebpA8 LYS 41 HG2 -0.55 -0.05 -0.09 -0.04 1.46 0.72 2ebpA8 LYS 41 HG3 -0.44 0.03 0.14 -0.04 1.46 1.15 2ebpA8 LYS 41 HD2 -0.22 0.04 -0.03 -0.04 1.69 1.44 2ebpA8 LYS 41 HD3 -0.80 -0.03 -0.07 -0.04 1.68 0.73 2ebpA8 LYS 41 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2ebpA8 LYS 41 HE3 -0.17 -0.05 -0.09 -0.04 2.99 2.63 2ebpA8 PRO 42 HA -0.05 0.09 0.39 -0.51 4.44 4.36 2ebpA8 PRO 42 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.21 2ebpA8 PRO 42 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2ebpA8 PRO 42 HG2 0.18 -0.08 -0.28 -0.04 2.03 1.81 2ebpA8 PRO 42 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 2ebpA8 PRO 42 HD2 -0.30 0.06 0.16 -0.04 3.68 3.56 2ebpA8 PRO 42 HD3 -0.18 0.11 -0.03 -0.04 3.65 3.51 2ebpA8 PRO 43 HA 0.09 0.11 0.42 -0.51 4.44 4.55 2ebpA8 PRO 43 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2ebpA8 PRO 43 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 2ebpA8 PRO 43 HG2 0.04 0.04 0.10 -0.04 2.03 2.16 2ebpA8 PRO 43 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2ebpA8 PRO 43 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 2ebpA8 PRO 43 HD3 0.00 0.15 0.19 -0.04 3.65 3.96 2ebpA8 MET 44 H 0.10 0.17 -0.17 -0.55 8.47 8.01 2ebpA8 MET 44 HA 0.18 0.10 0.56 -0.75 4.52 4.61 2ebpA8 MET 44 HB2 0.07 0.07 -0.26 -0.04 2.15 1.98 2ebpA8 MET 44 HB3 0.06 -0.03 0.01 -0.04 2.03 2.03 2ebpA8 MET 44 HG2 0.05 -0.02 -0.12 -0.04 2.63 2.50 2ebpA8 MET 44 HG3 0.09 0.01 0.08 -0.04 2.56 2.70 2ebpA8 MET 44 HE3 0.04 0.02 0.00 -0.04 2.10 2.12 2ebpA8 GLY 45 H 0.15 0.22 0.06 -0.55 8.43 8.31 2ebpA8 GLY 45 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 2ebpA8 GLY 45 HA3 0.06 0.17 0.89 -0.51 4.01 4.61 2ebpA8 THR 46 H 0.04 0.18 0.14 -0.55 8.28 8.09 2ebpA8 THR 46 HA -0.10 0.14 0.92 -0.75 4.39 4.59 2ebpA8 THR 46 HB -0.01 0.04 -0.01 -0.04 4.32 4.31 2ebpA8 THR 46 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.12 2ebpA8 TRP 47 H -0.16 0.54 0.37 -0.55 7.97 8.17 2ebpA8 TRP 47 HA -0.22 0.23 0.99 -0.75 4.62 4.87 2ebpA8 TRP 47 HB2 -1.16 0.13 0.05 -0.04 3.23 2.21 2ebpA8 TRP 47 HB3 -0.98 -0.01 -0.11 -0.04 3.23 2.10 2ebpA8 TRP 47 HD1 -0.08 -0.03 -0.65 -0.04 7.22 6.42 2ebpA8 TRP 47 HE1 0.15 0.23 -0.19 -0.04 10.20 10.35 2ebpA8 TRP 47 HE3 0.25 -0.01 -0.21 -0.04 7.59 7.58 2ebpA8 TRP 47 HZ2 0.01 0.08 -0.08 -0.04 7.44 7.41 2ebpA8 TRP 47 HZ3 0.18 -0.03 -0.14 -0.04 7.13 7.09 2ebpA8 TRP 47 HH2 0.05 0.02 -0.06 -0.04 7.19 7.15 2ebpA8 MET 48 H -0.08 0.56 0.35 -0.55 8.47 8.75 2ebpA8 MET 48 HA 0.19 0.24 1.00 -0.75 4.52 5.20 2ebpA8 MET 48 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 2ebpA8 MET 48 HB3 0.01 -0.05 0.17 -0.04 2.03 2.12 2ebpA8 MET 48 HG2 0.09 -0.13 -0.19 -0.04 2.63 2.36 2ebpA8 MET 48 HG3 0.10 0.23 0.09 -0.04 2.56 2.94 2ebpA8 MET 48 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 2ebpA8 GLY 49 H 0.30 0.30 0.12 -0.55 8.43 8.61 2ebpA8 GLY 49 HA2 0.21 0.01 0.69 -0.51 4.01 4.42 2ebpA8 GLY 49 HA3 0.28 0.03 0.13 -0.51 4.01 3.94 2ebpA8 LEU 50 H 0.14 0.47 0.25 -0.55 8.37 8.69 2ebpA8 LEU 50 HA 0.07 0.20 0.68 -0.75 4.35 4.55 2ebpA8 LEU 50 HB2 0.14 0.03 -0.00 -0.04 1.64 1.76 2ebpA8 LEU 50 HB3 0.14 -0.02 0.16 -0.04 1.64 1.88 2ebpA8 LEU 50 HG 0.05 -0.12 -0.28 -0.04 1.64 1.25 2ebpA8 LEU 50 HD13 0.06 0.01 -0.28 -0.04 0.93 0.68 2ebpA8 LEU 50 HD23 0.11 0.02 -0.05 -0.04 0.89 0.93 2ebpA8 LEU 51 H 0.02 0.89 0.23 -0.55 8.37 8.97 2ebpA8 LEU 51 HA -0.03 0.09 0.99 -0.75 4.35 4.65 2ebpA8 LEU 51 HB2 -0.07 -0.05 -0.09 -0.04 1.64 1.39 2ebpA8 LEU 51 HB3 -0.03 0.08 0.13 -0.04 1.64 1.77 2ebpA8 LEU 51 HG -0.02 0.01 -0.22 -0.04 1.64 1.37 2ebpA8 LEU 51 HD13 -0.04 -0.00 0.08 -0.04 0.93 0.93 2ebpA8 LEU 51 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 2ebpA8 ASN 52 H -0.02 0.17 0.15 -0.55 8.53 8.28 2ebpA8 ASN 52 HA -0.01 0.02 0.35 -0.75 4.76 4.37 2ebpA8 ASN 52 HB2 -0.00 0.25 -0.09 -0.04 2.88 2.99 2ebpA8 ASN 52 HB3 -0.00 0.02 0.23 -0.04 2.79 2.99 2ebpA8 ASN 52 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2ebpA8 ASN 52 HD22 -0.01 -0.01 0.08 -0.04 7.74 7.75 2ebpA8 ASN 53 H 0.01 0.01 -0.15 -0.55 8.53 7.85 2ebpA8 ASN 53 HA 0.03 -0.04 0.22 -0.75 4.76 4.22 2ebpA8 ASN 53 HB2 0.01 0.27 -0.02 -0.04 2.88 3.11 2ebpA8 ASN 53 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 2ebpA8 ASN 53 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2ebpA8 ASN 53 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 2ebpA8 LYS 54 H 0.02 -0.06 -0.47 -0.55 8.42 7.36 2ebpA8 LYS 54 HA 0.03 0.06 0.60 -0.75 4.32 4.26 2ebpA8 LYS 54 HB2 0.02 0.14 -0.19 -0.04 1.87 1.80 2ebpA8 LYS 54 HB3 0.02 0.16 0.06 -0.04 1.79 1.98 2ebpA8 LYS 54 HG2 0.03 -0.02 -0.31 -0.04 1.46 1.12 2ebpA8 LYS 54 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2ebpA8 LYS 54 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 2ebpA8 LYS 54 HD3 0.03 -0.09 -0.05 -0.04 1.68 1.53 2ebpA8 LYS 54 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2ebpA8 LYS 54 HE3 0.03 0.17 -0.05 -0.04 2.99 3.09 2ebpA8 VAL 55 H 0.04 0.20 0.11 -0.55 8.24 8.04 2ebpA8 VAL 55 HA 0.08 0.36 1.12 -0.75 4.13 4.93 2ebpA8 VAL 55 HB 0.08 -0.11 -0.13 -0.04 2.12 1.91 2ebpA8 VAL 55 HG13 0.05 0.00 0.06 -0.04 0.97 1.03 2ebpA8 VAL 55 HG23 0.08 0.00 -0.19 -0.04 0.95 0.81 2ebpA8 GLY 56 H 0.11 0.22 0.18 -0.55 8.43 8.39 2ebpA8 GLY 56 HA2 0.07 0.11 0.90 -0.51 4.01 4.58 2ebpA8 GLY 56 HA3 0.08 0.35 0.52 -0.51 4.01 4.46 2ebpA8 THR 57 H 0.11 0.47 0.33 -0.55 8.28 8.64 2ebpA8 THR 57 HA 0.13 0.34 0.97 -0.75 4.39 5.07 2ebpA8 THR 57 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 2ebpA8 THR 57 HG23 0.04 0.07 -0.20 -0.04 1.22 1.09 2ebpA8 PHE 58 H -0.06 0.66 0.36 -0.55 8.34 8.74 2ebpA8 PHE 58 HA -0.05 0.06 0.52 -0.75 4.62 4.41 2ebpA8 PHE 58 HB2 0.01 0.01 0.03 -0.04 3.15 3.16 2ebpA8 PHE 58 HB3 0.02 0.11 -0.32 -0.04 3.06 2.84 2ebpA8 PHE 58 HD2 0.07 0.10 -0.40 -0.04 7.28 7.00 2ebpA8 PHE 58 HE2 0.21 -0.03 -0.64 -0.04 7.38 6.88 2ebpA8 PHE 58 HZ 0.50 -0.01 -0.35 -0.04 7.32 7.43 2ebpA8 LYS 59 H 0.10 0.19 0.14 -0.55 8.42 8.29 2ebpA8 LYS 59 HA -0.64 0.21 0.95 -0.75 4.32 4.08 2ebpA8 LYS 59 HB2 -0.47 0.04 0.11 -0.04 1.87 1.50 2ebpA8 LYS 59 HB3 -0.83 -0.14 0.10 -0.04 1.79 0.88 2ebpA8 LYS 59 HG2 -0.45 0.05 0.04 -0.04 1.46 1.06 2ebpA8 LYS 59 HG3 -0.43 0.10 0.04 -0.04 1.46 1.13 2ebpA8 LYS 59 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.58 2ebpA8 LYS 59 HD3 -0.13 0.06 -0.06 -0.04 1.68 1.50 2ebpA8 LYS 59 HE2 -0.16 -0.00 -0.61 -0.04 2.99 2.18 2ebpA8 LYS 59 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2ebpA8 PHE 60 H -1.59 0.25 0.16 -0.55 8.34 6.60 2ebpA8 PHE 60 HA -0.37 0.11 0.38 -0.75 4.62 3.99 2ebpA8 PHE 60 HB2 -0.56 0.07 0.03 -0.04 3.15 2.65 2ebpA8 PHE 60 HB3 -1.69 0.04 0.03 -0.04 3.06 1.40 2ebpA8 PHE 60 HD2 -0.93 0.05 -0.15 -0.04 7.28 6.21 2ebpA8 PHE 60 HE2 -0.16 0.03 -0.02 -0.04 7.38 7.19 2ebpA8 PHE 60 HZ -0.13 0.01 0.04 -0.04 7.32 7.19 2ebpA8 ILE 61 H -0.66 0.01 -0.24 -0.55 8.25 6.81 2ebpA8 ILE 61 HA 0.00 0.16 0.43 -0.75 4.18 4.02 2ebpA8 ILE 61 HB -0.22 0.06 0.08 -0.04 1.89 1.76 2ebpA8 ILE 61 HG12 -1.05 -0.15 -0.04 -0.04 1.49 0.21 2ebpA8 ILE 61 HG13 -1.92 0.09 -0.34 -0.04 1.21 -1.01 2ebpA8 ILE 61 HG23 -0.25 -0.01 0.04 -0.04 0.93 0.67 2ebpA8 ILE 61 HD13 -0.55 0.01 -0.04 -0.04 0.88 0.26 2ebpA8 TYR 62 H -0.20 0.18 -0.59 -0.55 8.29 7.12 2ebpA8 TYR 62 HA -0.05 0.17 0.77 -0.75 4.56 4.70 2ebpA8 TYR 62 HB2 -0.04 0.07 0.02 -0.04 3.06 3.07 2ebpA8 TYR 62 HB3 -0.13 0.01 0.11 -0.04 2.98 2.93 2ebpA8 TYR 62 HD2 -0.09 0.01 -0.08 -0.04 7.15 6.96 2ebpA8 TYR 62 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.66 2ebpA8 VAL 63 H 0.21 0.50 -0.41 -0.55 8.24 7.99 2ebpA8 VAL 63 HA 0.24 0.13 0.62 -0.75 4.13 4.37 2ebpA8 VAL 63 HB 0.13 -0.13 -0.13 -0.04 2.12 1.94 2ebpA8 VAL 63 HG13 0.06 0.02 -0.39 -0.04 0.97 0.63 2ebpA8 VAL 63 HG23 0.24 0.05 -0.19 -0.04 0.95 1.00 2ebpA8 ASP 64 H 0.13 0.14 0.13 -0.55 8.40 8.25 2ebpA8 ASP 64 HA 0.04 0.20 0.94 -0.75 4.63 5.06 2ebpA8 ASP 64 HB2 0.06 -0.07 0.17 -0.04 2.71 2.83 2ebpA8 ASP 64 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2ebpA8 VAL 65 H 0.07 0.18 0.08 -0.55 8.24 8.02 2ebpA8 VAL 65 HA 0.18 0.08 0.54 -0.75 4.13 4.17 2ebpA8 VAL 65 HB 0.13 -0.01 0.15 -0.04 2.12 2.35 2ebpA8 VAL 65 HG13 0.18 0.05 -0.12 -0.04 0.97 1.04 2ebpA8 VAL 65 HG23 0.41 -0.02 -0.02 -0.04 0.95 1.27 2ebpA8 LEU 66 H 0.09 0.49 0.51 -0.55 8.37 8.91 2ebpA8 LEU 66 HA 0.04 0.13 0.80 -0.75 4.35 4.57 2ebpA8 LEU 66 HB2 0.04 -0.02 0.05 -0.04 1.64 1.68 2ebpA8 LEU 66 HB3 0.03 -0.02 0.07 -0.04 1.64 1.69 2ebpA8 LEU 66 HG 0.05 0.16 0.12 -0.04 1.64 1.92 2ebpA8 LEU 66 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2ebpA8 LEU 66 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 2ebpA8 SER 67 H 0.03 0.25 0.22 -0.55 8.46 8.42 2ebpA8 SER 67 HA 0.03 0.08 0.52 -0.75 4.49 4.36 2ebpA8 SER 67 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 2ebpA8 SER 67 HB3 0.05 0.13 -0.28 -0.04 3.93 3.78 2ebpA8 SER 68 H 0.02 0.24 0.14 -0.55 8.46 8.32 2ebpA8 SER 68 HA 0.01 0.15 0.92 -0.75 4.49 4.82 2ebpA8 SER 68 HB2 0.01 0.02 -0.08 -0.04 3.95 3.86 2ebpA8 SER 68 HB3 0.01 0.00 -0.13 -0.04 3.93 3.77 2ebpA8 GLY 69 H 0.01 0.11 0.06 -0.55 8.43 8.07 2ebpA8 GLY 69 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 2ebpA8 GLY 69 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 2ebpA8 PRO 70 HA 0.01 0.04 0.38 -0.51 4.44 4.35 2ebpA8 PRO 70 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2ebpA8 PRO 70 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2ebpA8 PRO 70 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2ebpA8 PRO 70 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ebpA8 PRO 70 HD2 0.01 0.02 0.13 -0.04 3.68 3.80 2ebpA8 PRO 70 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 2ebpA8 SER 71 H 0.01 0.24 0.24 -0.55 8.46 8.40 2ebpA8 SER 71 HA 0.01 0.08 0.41 -0.75 4.49 4.23 2ebpA8 SER 71 HB2 0.01 0.14 0.16 -0.04 3.95 4.22 2ebpA8 SER 71 HB3 0.01 -0.08 0.15 -0.04 3.93 3.97 2ebpA8 SER 72 H 0.01 0.10 -0.00 -0.55 8.46 8.02 2ebpA8 SER 72 HA 0.01 0.21 0.91 -0.75 4.49 4.87 2ebpA8 SER 72 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2ebpA8 SER 72 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 2ebpA8 GLY 73 H 0.01 0.26 -0.09 -0.55 8.43 8.05 2ebpA8 GLY 73 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 2ebpA8 GLY 73 HA3 0.00 0.05 0.08 -0.51 4.01 3.63