============================================================================= 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 5.820 -6.549 8.378 -99.200 -91.000 HIS 15 0.900 -5.065 1.932 -6.531 -99.200 -91.000 PHE 18 1.000 0.966 11.097 -3.500 -99.200 -91.000 TYR 23 0.840 10.682 21.799 1.594 -99.200 -91.000 TRP 47 1.040 -4.593 2.237 6.745 -99.200 -91.000 TRP6 47 1.020 -5.497 1.121 4.873 -99.200 -91.000 PHE 58 1.000 0.462 2.576 2.714 -99.200 -91.000 PHE 60 1.000 -8.427 5.095 2.293 -99.200 -91.000 TYR 62 0.840 -2.742 8.883 -3.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA5 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2ebpA5 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.60 2ebpA5 SER 2 H -0.00 0.06 0.07 -0.55 8.46 8.04 2ebpA5 SER 2 HA -0.00 0.07 0.53 -0.75 4.49 4.33 2ebpA5 SER 2 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2ebpA5 SER 2 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.88 2ebpA5 SER 3 H -0.00 0.26 0.20 -0.55 8.46 8.37 2ebpA5 SER 3 HA -0.00 0.01 0.65 -0.75 4.49 4.40 2ebpA5 SER 3 HB2 -0.00 0.04 -0.41 -0.04 3.95 3.53 2ebpA5 SER 3 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2ebpA5 GLY 4 H -0.00 0.09 0.12 -0.55 8.43 8.09 2ebpA5 GLY 4 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 2ebpA5 GLY 4 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 2ebpA5 SER 5 H -0.00 0.19 0.18 -0.55 8.46 8.28 2ebpA5 SER 5 HA -0.01 0.13 0.76 -0.75 4.49 4.62 2ebpA5 SER 5 HB2 -0.01 0.10 -0.19 -0.04 3.95 3.81 2ebpA5 SER 5 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2ebpA5 SER 6 H -0.01 0.20 0.12 -0.55 8.46 8.21 2ebpA5 SER 6 HA 0.01 0.12 0.92 -0.75 4.49 4.79 2ebpA5 SER 6 HB2 0.02 0.12 0.02 -0.04 3.95 4.07 2ebpA5 SER 6 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.87 2ebpA5 GLY 7 H 0.06 0.11 0.16 -0.55 8.43 8.21 2ebpA5 GLY 7 HA2 -0.03 0.08 0.45 -0.51 4.01 4.01 2ebpA5 GLY 7 HA3 0.16 -0.03 0.36 -0.51 4.01 3.99 2ebpA5 PHE 8 H 0.25 0.05 0.07 -0.55 8.34 8.16 2ebpA5 PHE 8 HA -0.01 0.29 0.93 -0.75 4.62 5.07 2ebpA5 PHE 8 HB2 -0.01 -0.07 -0.01 -0.04 3.15 3.03 2ebpA5 PHE 8 HB3 -0.01 0.10 0.15 -0.04 3.06 3.25 2ebpA5 PHE 8 HD2 0.01 0.03 -0.35 -0.04 7.28 6.93 2ebpA5 PHE 8 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 2ebpA5 PHE 8 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2ebpA5 CYS 9 H 0.11 0.38 0.21 -0.55 8.50 8.65 2ebpA5 CYS 9 HA -0.00 0.12 0.60 -0.75 4.58 4.54 2ebpA5 CYS 9 HB2 -0.05 0.04 0.04 -0.04 2.97 2.96 2ebpA5 CYS 9 HB3 -0.05 -0.02 0.04 -0.04 2.97 2.90 2ebpA5 GLY 10 H 0.06 0.21 0.17 -0.55 8.43 8.33 2ebpA5 GLY 10 HA2 0.01 0.13 0.39 -0.51 4.01 4.02 2ebpA5 GLY 10 HA3 -0.03 0.11 0.37 -0.51 4.01 3.94 2ebpA5 ARG 11 H -0.00 0.28 0.24 -0.55 8.46 8.43 2ebpA5 ARG 11 HA -0.00 0.29 1.08 -0.75 4.34 4.96 2ebpA5 ARG 11 HB2 -0.01 0.00 0.09 -0.04 1.90 1.94 2ebpA5 ARG 11 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.80 2ebpA5 ARG 11 HG2 -0.08 0.05 -0.09 -0.04 1.67 1.50 2ebpA5 ARG 11 HG3 -0.04 0.01 -0.13 -0.04 1.67 1.48 2ebpA5 ARG 11 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2ebpA5 ARG 11 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2ebpA5 ALA 12 H -0.01 0.21 0.28 -0.55 8.40 8.33 2ebpA5 ALA 12 HA 0.08 0.20 0.67 -0.75 4.34 4.54 2ebpA5 ALA 12 HB3 0.04 0.03 -0.15 -0.04 1.41 1.30 2ebpA5 ARG 13 H 0.08 0.38 0.15 -0.55 8.46 8.51 2ebpA5 ARG 13 HA -0.00 0.24 0.95 -0.75 4.34 4.77 2ebpA5 ARG 13 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.85 2ebpA5 ARG 13 HB3 0.08 0.02 0.11 -0.04 1.80 1.96 2ebpA5 ARG 13 HG2 0.04 0.06 -0.25 -0.04 1.67 1.48 2ebpA5 ARG 13 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 2ebpA5 ARG 13 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.16 2ebpA5 ARG 13 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2ebpA5 VAL 14 H -0.03 0.37 0.21 -0.55 8.24 8.24 2ebpA5 VAL 14 HA -0.13 0.20 0.67 -0.75 4.13 4.12 2ebpA5 VAL 14 HB -0.05 -0.01 0.30 -0.04 2.12 2.32 2ebpA5 VAL 14 HG13 -0.07 -0.06 -0.61 -0.04 0.97 0.19 2ebpA5 VAL 14 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.81 2ebpA5 HIS 15 H -0.52 0.30 0.17 -0.55 8.41 7.81 2ebpA5 HIS 15 HA 0.03 0.10 0.65 -0.75 4.63 4.65 2ebpA5 HIS 15 HB2 0.04 0.00 -0.03 -0.04 3.26 3.23 2ebpA5 HIS 15 HB3 0.04 -0.00 -0.01 -0.04 3.20 3.18 2ebpA5 HIS 15 HD2 0.06 0.04 -0.21 -0.04 6.97 6.82 2ebpA5 HIS 15 HE1 0.01 0.24 -0.13 -0.04 7.75 7.82 2ebpA5 THR 16 H -0.36 0.24 -0.05 -0.55 8.28 7.56 2ebpA5 THR 16 HA 0.05 0.12 0.86 -0.75 4.39 4.67 2ebpA5 THR 16 HB 0.13 0.01 0.12 -0.04 4.32 4.55 2ebpA5 THR 16 HG23 0.12 0.05 -0.10 -0.04 1.22 1.25 2ebpA5 ASP 17 H 0.01 0.10 -0.02 -0.55 8.40 7.94 2ebpA5 ASP 17 HA -0.03 0.03 0.03 -0.75 4.63 3.90 2ebpA5 ASP 17 HB2 -0.04 0.14 0.04 -0.04 2.71 2.80 2ebpA5 ASP 17 HB3 -0.02 -0.33 0.15 -0.04 2.70 2.46 2ebpA5 PHE 18 H -0.02 0.52 0.15 -0.55 8.34 8.44 2ebpA5 PHE 18 HA -0.26 0.08 0.78 -0.75 4.62 4.47 2ebpA5 PHE 18 HB2 -1.11 0.08 -0.05 -0.04 3.15 2.03 2ebpA5 PHE 18 HB3 -0.63 -0.03 0.09 -0.04 3.06 2.45 2ebpA5 PHE 18 HD2 -0.37 0.00 0.01 -0.04 7.28 6.89 2ebpA5 PHE 18 HE2 -0.05 0.02 -0.08 -0.04 7.38 7.24 2ebpA5 PHE 18 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 2ebpA5 THR 19 H -0.44 0.15 0.04 -0.55 8.28 7.48 2ebpA5 THR 19 HA -0.38 0.21 0.86 -0.75 4.39 4.32 2ebpA5 THR 19 HB -0.24 -0.05 0.16 -0.04 4.32 4.16 2ebpA5 THR 19 HG23 -0.16 0.06 -0.09 -0.04 1.22 0.99 2ebpA5 PRO 20 HA -0.44 -0.00 0.37 -0.51 4.44 3.86 2ebpA5 PRO 20 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 2ebpA5 PRO 20 HB3 0.23 -0.04 0.04 -0.04 2.02 2.20 2ebpA5 PRO 20 HG2 -0.06 0.07 -0.08 -0.04 2.03 1.92 2ebpA5 PRO 20 HG3 0.12 0.16 -0.10 -0.04 2.03 2.16 2ebpA5 PRO 20 HD2 -0.25 0.04 0.27 -0.04 3.68 3.70 2ebpA5 PRO 20 HD3 -0.53 0.30 0.12 -0.04 3.65 3.50 2ebpA5 SER 21 H -0.01 0.04 0.13 -0.55 8.46 8.07 2ebpA5 SER 21 HA -0.02 0.18 0.40 -0.75 4.49 4.29 2ebpA5 SER 21 HB2 0.06 -0.04 0.16 -0.04 3.95 4.08 2ebpA5 SER 21 HB3 0.08 -0.12 0.12 -0.04 3.93 3.97 2ebpA5 PRO 22 HA -0.03 0.19 0.41 -0.51 4.44 4.50 2ebpA5 PRO 22 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 2ebpA5 PRO 22 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2ebpA5 PRO 22 HG2 0.25 0.01 0.05 -0.04 2.03 2.29 2ebpA5 PRO 22 HG3 0.07 0.08 0.08 -0.04 2.03 2.21 2ebpA5 PRO 22 HD2 0.08 0.03 0.24 -0.04 3.68 4.00 2ebpA5 PRO 22 HD3 0.02 0.22 0.20 -0.04 3.65 4.04 2ebpA5 TYR 23 H 0.20 0.02 -0.31 -0.55 8.29 7.65 2ebpA5 TYR 23 HA 0.00 0.24 0.77 -0.75 4.56 4.82 2ebpA5 TYR 23 HB2 0.00 -0.05 0.06 -0.04 3.06 3.04 2ebpA5 TYR 23 HB3 0.01 0.04 -0.02 -0.04 2.98 2.96 2ebpA5 TYR 23 HD2 -0.00 -0.03 -0.01 -0.04 7.15 7.06 2ebpA5 TYR 23 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2ebpA5 ASP 24 H 0.11 0.03 -0.26 -0.55 8.40 7.73 2ebpA5 ASP 24 HA 0.08 0.15 0.58 -0.75 4.63 4.69 2ebpA5 ASP 24 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 2ebpA5 ASP 24 HB3 0.09 0.01 0.17 -0.04 2.70 2.93 2ebpA5 THR 25 H 0.03 0.10 -1.04 -0.55 8.28 6.82 2ebpA5 THR 25 HA 0.02 0.12 0.20 -0.75 4.39 3.97 2ebpA5 THR 25 HB 0.00 -0.02 -0.13 -0.04 4.32 4.13 2ebpA5 THR 25 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2ebpA5 ASP 26 H 0.04 -0.00 -0.77 -0.55 8.40 7.12 2ebpA5 ASP 26 HA 0.04 0.00 0.27 -0.75 4.63 4.19 2ebpA5 ASP 26 HB2 0.06 -0.00 0.01 -0.04 2.71 2.74 2ebpA5 ASP 26 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 2ebpA5 SER 27 H 0.08 0.59 -0.26 -0.55 8.46 8.34 2ebpA5 SER 27 HA 0.12 -0.03 0.72 -0.75 4.49 4.54 2ebpA5 SER 27 HB2 0.17 0.02 0.11 -0.04 3.95 4.20 2ebpA5 SER 27 HB3 0.24 0.02 0.01 -0.04 3.93 4.16 2ebpA5 LEU 28 H 0.18 0.09 0.29 -0.55 8.37 8.37 2ebpA5 LEU 28 HA 0.09 0.09 0.40 -0.75 4.35 4.17 2ebpA5 LEU 28 HB2 0.23 -0.08 -0.05 -0.04 1.64 1.69 2ebpA5 LEU 28 HB3 0.11 0.05 -0.08 -0.04 1.64 1.68 2ebpA5 LEU 28 HG 0.17 -0.16 0.13 -0.04 1.64 1.74 2ebpA5 LEU 28 HD13 0.30 -0.02 -0.09 -0.04 0.93 1.08 2ebpA5 LEU 28 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 2ebpA5 LYS 29 H 0.05 0.13 0.17 -0.55 8.42 8.21 2ebpA5 LYS 29 HA 0.04 0.11 0.50 -0.75 4.32 4.21 2ebpA5 LYS 29 HB2 -0.01 0.05 0.14 -0.04 1.87 2.02 2ebpA5 LYS 29 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.83 2ebpA5 LYS 29 HG2 -0.03 -0.05 -0.27 -0.04 1.46 1.06 2ebpA5 LYS 29 HG3 -0.07 0.08 0.01 -0.04 1.46 1.44 2ebpA5 LYS 29 HD2 -0.06 0.03 -0.00 -0.04 1.69 1.62 2ebpA5 LYS 29 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2ebpA5 LYS 29 HE2 -0.08 0.01 -0.08 -0.04 2.99 2.80 2ebpA5 LYS 29 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2ebpA5 LEU 30 H 0.10 0.32 0.34 -0.55 8.37 8.59 2ebpA5 LEU 30 HA -0.01 0.09 0.64 -0.75 4.35 4.31 2ebpA5 LEU 30 HB2 0.05 -0.07 0.15 -0.04 1.64 1.72 2ebpA5 LEU 30 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 2ebpA5 LEU 30 HG 0.17 0.25 0.14 -0.04 1.64 2.15 2ebpA5 LEU 30 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 2ebpA5 LEU 30 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 2ebpA5 LYS 31 H -0.03 0.22 0.13 -0.55 8.42 8.19 2ebpA5 LYS 31 HA -0.03 0.08 0.80 -0.75 4.32 4.42 2ebpA5 LYS 31 HB2 -0.02 0.02 -0.11 -0.04 1.87 1.71 2ebpA5 LYS 31 HB3 -0.02 0.09 -0.15 -0.04 1.79 1.67 2ebpA5 LYS 31 HG2 -0.03 0.12 -0.34 -0.04 1.46 1.17 2ebpA5 LYS 31 HG3 -0.03 0.02 -0.15 -0.04 1.46 1.26 2ebpA5 LYS 31 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2ebpA5 LYS 31 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.59 2ebpA5 LYS 31 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2ebpA5 LYS 31 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 2ebpA5 LYS 32 H -0.02 0.11 0.05 -0.55 8.42 8.02 2ebpA5 LYS 32 HA -0.00 0.12 0.25 -0.75 4.32 3.94 2ebpA5 LYS 32 HB2 0.00 -0.08 0.13 -0.04 1.87 1.88 2ebpA5 LYS 32 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 2ebpA5 LYS 32 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2ebpA5 LYS 32 HG3 0.03 0.13 -0.01 -0.04 1.46 1.57 2ebpA5 LYS 32 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 2ebpA5 LYS 32 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2ebpA5 LYS 32 HE2 0.03 0.00 0.03 -0.04 2.99 3.02 2ebpA5 LYS 32 HE3 0.04 0.09 0.08 -0.04 2.99 3.16 2ebpA5 GLY 33 H -0.00 0.48 0.35 -0.55 8.43 8.71 2ebpA5 GLY 33 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 2ebpA5 GLY 33 HA3 -0.00 0.11 0.67 -0.51 4.01 4.29 2ebpA5 ASP 34 H -0.02 0.10 0.24 -0.55 8.40 8.17 2ebpA5 ASP 34 HA -0.03 0.17 0.98 -0.75 4.63 5.00 2ebpA5 ASP 34 HB2 -0.04 0.00 0.20 -0.04 2.71 2.83 2ebpA5 ASP 34 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.64 2ebpA5 ILE 35 H -0.03 0.17 0.16 -0.55 8.25 7.99 2ebpA5 ILE 35 HA -0.05 0.33 0.83 -0.75 4.18 4.54 2ebpA5 ILE 35 HB -0.04 -0.01 0.12 -0.04 1.89 1.91 2ebpA5 ILE 35 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.39 2ebpA5 ILE 35 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.16 2ebpA5 ILE 35 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.72 2ebpA5 ILE 35 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.72 2ebpA5 ILE 36 H -0.07 0.28 0.31 -0.55 8.25 8.22 2ebpA5 ILE 36 HA -0.04 0.20 0.86 -0.75 4.18 4.44 2ebpA5 ILE 36 HB -0.26 -0.06 -0.04 -0.04 1.89 1.48 2ebpA5 ILE 36 HG12 -0.11 0.04 -0.26 -0.04 1.49 1.11 2ebpA5 ILE 36 HG13 -0.15 -0.01 -0.80 -0.04 1.21 0.21 2ebpA5 ILE 36 HG23 0.14 0.00 -0.43 -0.04 0.93 0.60 2ebpA5 ILE 36 HD13 -0.60 0.00 -0.24 -0.04 0.88 0.01 2ebpA5 ASP 37 H -0.02 0.41 0.09 -0.55 8.40 8.34 2ebpA5 ASP 37 HA -0.12 0.14 0.72 -0.75 4.63 4.62 2ebpA5 ASP 37 HB2 -0.16 0.08 0.28 -0.04 2.71 2.88 2ebpA5 ASP 37 HB3 -0.88 0.05 0.04 -0.04 2.70 1.87 2ebpA5 ILE 38 H 0.11 0.46 0.35 -0.55 8.25 8.61 2ebpA5 ILE 38 HA 0.23 0.14 0.62 -0.75 4.18 4.43 2ebpA5 ILE 38 HB 0.04 -0.07 0.16 -0.04 1.89 1.98 2ebpA5 ILE 38 HG12 0.40 -0.01 -0.16 -0.04 1.49 1.68 2ebpA5 ILE 38 HG13 0.16 0.06 -0.11 -0.04 1.21 1.27 2ebpA5 ILE 38 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 2ebpA5 ILE 38 HD13 -0.12 -0.01 -0.20 -0.04 0.88 0.51 2ebpA5 ILE 39 H 0.15 0.34 0.25 -0.55 8.25 8.45 2ebpA5 ILE 39 HA -0.02 0.15 0.81 -0.75 4.18 4.37 2ebpA5 ILE 39 HB 0.06 -0.07 0.03 -0.04 1.89 1.87 2ebpA5 ILE 39 HG12 0.09 0.05 -0.03 -0.04 1.49 1.56 2ebpA5 ILE 39 HG13 0.29 0.05 0.03 -0.04 1.21 1.53 2ebpA5 ILE 39 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 2ebpA5 ILE 39 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 2ebpA5 SER 40 H 0.03 0.15 0.13 -0.55 8.46 8.22 2ebpA5 SER 40 HA -0.04 0.21 0.87 -0.75 4.49 4.77 2ebpA5 SER 40 HB2 -0.01 0.01 -0.14 -0.04 3.95 3.76 2ebpA5 SER 40 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 2ebpA5 LYS 41 H -0.06 0.22 0.03 -0.55 8.42 8.06 2ebpA5 LYS 41 HA 0.01 0.15 0.95 -0.75 4.32 4.67 2ebpA5 LYS 41 HB2 -0.26 -0.03 0.05 -0.04 1.87 1.59 2ebpA5 LYS 41 HB3 -0.36 0.11 0.01 -0.04 1.79 1.50 2ebpA5 LYS 41 HG2 -1.54 -0.00 0.03 -0.04 1.46 -0.09 2ebpA5 LYS 41 HG3 -0.42 -0.03 -0.34 -0.04 1.46 0.63 2ebpA5 LYS 41 HD2 -0.76 -0.04 -0.12 -0.04 1.69 0.72 2ebpA5 LYS 41 HD3 -0.56 0.02 -0.09 -0.04 1.68 1.00 2ebpA5 LYS 41 HE2 -1.91 0.09 -0.04 -0.04 2.99 1.09 2ebpA5 LYS 41 HE3 -3.66 -0.07 -0.05 -0.04 2.99 -0.83 2ebpA5 PRO 42 HA 0.05 0.07 0.38 -0.51 4.44 4.43 2ebpA5 PRO 42 HB2 0.07 -0.04 -0.14 -0.04 2.28 2.12 2ebpA5 PRO 42 HB3 0.05 -0.01 0.01 -0.04 2.02 2.04 2ebpA5 PRO 42 HG2 0.17 0.07 -0.30 -0.04 2.03 1.93 2ebpA5 PRO 42 HG3 0.09 0.05 -0.09 -0.04 2.03 2.04 2ebpA5 PRO 42 HD2 0.36 0.09 0.16 -0.04 3.68 4.24 2ebpA5 PRO 42 HD3 0.10 0.07 -0.08 -0.04 3.65 3.70 2ebpA5 PRO 43 HA 0.06 0.11 0.44 -0.51 4.44 4.54 2ebpA5 PRO 43 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2ebpA5 PRO 43 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 2ebpA5 PRO 43 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 2ebpA5 PRO 43 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2ebpA5 PRO 43 HD2 0.04 0.10 0.18 -0.04 3.68 3.97 2ebpA5 PRO 43 HD3 0.03 0.15 0.18 -0.04 3.65 3.97 2ebpA5 MET 44 H 0.05 0.15 -0.10 -0.55 8.47 8.02 2ebpA5 MET 44 HA 0.03 0.16 0.84 -0.75 4.52 4.81 2ebpA5 MET 44 HB2 0.02 -0.01 -0.13 -0.04 2.15 1.99 2ebpA5 MET 44 HB3 0.02 -0.02 0.13 -0.04 2.03 2.12 2ebpA5 MET 44 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 2ebpA5 MET 44 HG3 0.01 -0.01 -0.08 -0.04 2.56 2.43 2ebpA5 MET 44 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.03 2ebpA5 GLY 45 H 0.01 0.24 0.03 -0.55 8.43 8.16 2ebpA5 GLY 45 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.73 2ebpA5 GLY 45 HA3 0.01 0.20 0.73 -0.51 4.01 4.44 2ebpA5 THR 46 H -0.04 0.07 0.11 -0.55 8.28 7.87 2ebpA5 THR 46 HA -0.22 -0.03 0.41 -0.75 4.39 3.80 2ebpA5 THR 46 HB -0.05 0.06 -0.00 -0.04 4.32 4.29 2ebpA5 THR 46 HG23 -0.15 0.07 -0.14 -0.04 1.22 0.96 2ebpA5 TRP 47 H -0.25 0.18 0.26 -0.55 7.97 7.62 2ebpA5 TRP 47 HA -0.14 0.23 0.83 -0.75 4.62 4.79 2ebpA5 TRP 47 HB2 -0.63 0.00 0.11 -0.04 3.23 2.67 2ebpA5 TRP 47 HB3 -0.26 0.04 0.12 -0.04 3.23 3.08 2ebpA5 TRP 47 HD1 -0.05 0.13 -0.10 -0.04 7.22 7.15 2ebpA5 TRP 47 HE1 -0.05 0.14 -0.05 -0.04 10.20 10.20 2ebpA5 TRP 47 HE3 0.33 -0.01 -0.09 -0.04 7.59 7.78 2ebpA5 TRP 47 HZ2 -0.16 0.05 -0.00 -0.04 7.44 7.28 2ebpA5 TRP 47 HZ3 0.22 -0.11 -0.02 -0.04 7.13 7.18 2ebpA5 TRP 47 HH2 -0.07 0.00 0.02 -0.04 7.19 7.10 2ebpA5 MET 48 H 0.05 0.51 0.39 -0.55 8.47 8.88 2ebpA5 MET 48 HA -0.01 0.33 1.10 -0.75 4.52 5.18 2ebpA5 MET 48 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 2ebpA5 MET 48 HB3 0.04 -0.26 0.18 -0.04 2.03 1.95 2ebpA5 MET 48 HG2 0.04 -0.07 0.01 -0.04 2.63 2.57 2ebpA5 MET 48 HG3 0.07 -0.06 0.17 -0.04 2.56 2.70 2ebpA5 MET 48 HE3 0.03 -0.03 -0.05 -0.04 2.10 2.02 2ebpA5 GLY 49 H 0.16 0.40 0.23 -0.55 8.43 8.68 2ebpA5 GLY 49 HA2 0.22 0.02 0.68 -0.51 4.01 4.42 2ebpA5 GLY 49 HA3 0.37 0.02 0.07 -0.51 4.01 3.97 2ebpA5 LEU 50 H 0.21 0.65 0.25 -0.55 8.37 8.93 2ebpA5 LEU 50 HA 0.12 0.16 0.73 -0.75 4.35 4.60 2ebpA5 LEU 50 HB2 0.16 0.03 0.01 -0.04 1.64 1.79 2ebpA5 LEU 50 HB3 0.17 0.01 0.18 -0.04 1.64 1.97 2ebpA5 LEU 50 HG 0.07 -0.10 -0.35 -0.04 1.64 1.21 2ebpA5 LEU 50 HD13 0.07 -0.00 -0.24 -0.04 0.93 0.72 2ebpA5 LEU 50 HD23 0.11 0.02 -0.05 -0.04 0.89 0.92 2ebpA5 LEU 51 H 0.08 0.79 0.18 -0.55 8.37 8.87 2ebpA5 LEU 51 HA 0.01 0.11 0.99 -0.75 4.35 4.72 2ebpA5 LEU 51 HB2 0.02 -0.05 -0.11 -0.04 1.64 1.45 2ebpA5 LEU 51 HB3 0.06 0.07 0.04 -0.04 1.64 1.77 2ebpA5 LEU 51 HG 0.01 0.03 -0.34 -0.04 1.64 1.30 2ebpA5 LEU 51 HD13 -0.02 0.01 0.05 -0.04 0.93 0.92 2ebpA5 LEU 51 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2ebpA5 ASN 52 H 0.00 0.18 0.15 -0.55 8.53 8.32 2ebpA5 ASN 52 HA 0.00 0.03 0.34 -0.75 4.76 4.37 2ebpA5 ASN 52 HB2 0.01 0.10 -0.33 -0.04 2.88 2.62 2ebpA5 ASN 52 HB3 0.01 0.04 0.23 -0.04 2.79 3.02 2ebpA5 ASN 52 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 2ebpA5 ASN 52 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 2ebpA5 ASN 53 H 0.02 0.03 -0.23 -0.55 8.53 7.80 2ebpA5 ASN 53 HA 0.03 -0.03 0.19 -0.75 4.76 4.20 2ebpA5 ASN 53 HB2 0.01 0.17 -0.28 -0.04 2.88 2.75 2ebpA5 ASN 53 HB3 0.02 0.01 0.22 -0.04 2.79 2.99 2ebpA5 ASN 53 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 2ebpA5 ASN 53 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.70 2ebpA5 LYS 54 H 0.04 0.05 -0.60 -0.55 8.42 7.36 2ebpA5 LYS 54 HA 0.04 0.05 0.64 -0.75 4.32 4.29 2ebpA5 LYS 54 HB2 0.03 0.12 -0.22 -0.04 1.87 1.76 2ebpA5 LYS 54 HB3 0.04 0.09 0.06 -0.04 1.79 1.93 2ebpA5 LYS 54 HG2 0.05 0.02 -0.25 -0.04 1.46 1.24 2ebpA5 LYS 54 HG3 0.03 -0.01 0.02 -0.04 1.46 1.45 2ebpA5 LYS 54 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2ebpA5 LYS 54 HD3 0.04 -0.04 -0.12 -0.04 1.68 1.52 2ebpA5 LYS 54 HE2 0.02 0.05 -0.13 -0.04 2.99 2.90 2ebpA5 LYS 54 HE3 0.03 0.02 -0.12 -0.04 2.99 2.87 2ebpA5 VAL 55 H 0.06 0.18 0.11 -0.55 8.24 8.03 2ebpA5 VAL 55 HA 0.11 0.28 1.06 -0.75 4.13 4.82 2ebpA5 VAL 55 HB 0.09 -0.09 -0.03 -0.04 2.12 2.04 2ebpA5 VAL 55 HG13 0.05 0.00 0.10 -0.04 0.97 1.09 2ebpA5 VAL 55 HG23 0.08 0.01 -0.09 -0.04 0.95 0.92 2ebpA5 GLY 56 H 0.14 0.27 0.26 -0.55 8.43 8.55 2ebpA5 GLY 56 HA2 0.07 0.16 0.85 -0.51 4.01 4.59 2ebpA5 GLY 56 HA3 0.10 0.17 0.48 -0.51 4.01 4.25 2ebpA5 THR 57 H 0.11 0.31 0.37 -0.55 8.28 8.53 2ebpA5 THR 57 HA -0.01 0.36 1.00 -0.75 4.39 4.99 2ebpA5 THR 57 HB -0.02 -0.04 0.00 -0.04 4.32 4.23 2ebpA5 THR 57 HG23 0.02 0.06 -0.20 -0.04 1.22 1.06 2ebpA5 PHE 58 H -0.33 0.47 0.20 -0.55 8.34 8.13 2ebpA5 PHE 58 HA 0.03 0.15 0.77 -0.75 4.62 4.81 2ebpA5 PHE 58 HB2 0.08 0.05 -0.05 -0.04 3.15 3.19 2ebpA5 PHE 58 HB3 0.09 0.09 -0.23 -0.04 3.06 2.98 2ebpA5 PHE 58 HD2 0.13 0.03 -0.52 -0.04 7.28 6.88 2ebpA5 PHE 58 HE2 0.36 -0.04 -0.36 -0.04 7.38 7.31 2ebpA5 PHE 58 HZ 0.26 0.03 -0.27 -0.04 7.32 7.29 2ebpA5 LYS 59 H 0.08 0.21 0.13 -0.55 8.42 8.29 2ebpA5 LYS 59 HA -0.28 0.12 0.73 -0.75 4.32 4.13 2ebpA5 LYS 59 HB2 -0.33 0.06 0.12 -0.04 1.87 1.68 2ebpA5 LYS 59 HB3 -0.62 -0.05 0.08 -0.04 1.79 1.16 2ebpA5 LYS 59 HG2 -0.28 0.06 0.01 -0.04 1.46 1.20 2ebpA5 LYS 59 HG3 -0.21 0.00 -0.04 -0.04 1.46 1.17 2ebpA5 LYS 59 HD2 -0.09 0.05 -0.04 -0.04 1.69 1.57 2ebpA5 LYS 59 HD3 -0.10 -0.05 0.08 -0.04 1.68 1.57 2ebpA5 LYS 59 HE2 -0.25 0.05 -0.01 -0.04 2.99 2.74 2ebpA5 LYS 59 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.76 2ebpA5 PHE 60 H -0.49 0.23 0.19 -0.55 8.34 7.73 2ebpA5 PHE 60 HA 0.10 0.06 0.34 -0.75 4.62 4.36 2ebpA5 PHE 60 HB2 -0.12 0.07 0.11 -0.04 3.15 3.17 2ebpA5 PHE 60 HB3 -1.13 0.04 0.11 -0.04 3.06 2.04 2ebpA5 PHE 60 HD2 -0.61 0.03 -0.04 -0.04 7.28 6.62 2ebpA5 PHE 60 HE2 -0.26 0.03 -0.02 -0.04 7.38 7.09 2ebpA5 PHE 60 HZ -0.18 0.02 -0.01 -0.04 7.32 7.12 2ebpA5 ILE 61 H -0.84 -0.04 -0.56 -0.55 8.25 6.25 2ebpA5 ILE 61 HA -0.25 0.14 0.42 -0.75 4.18 3.74 2ebpA5 ILE 61 HB -0.55 0.06 0.09 -0.04 1.89 1.44 2ebpA5 ILE 61 HG12 -0.91 -0.17 -0.06 -0.04 1.49 0.30 2ebpA5 ILE 61 HG13 -2.18 0.12 -0.33 -0.04 1.21 -1.23 2ebpA5 ILE 61 HG23 -0.82 -0.01 0.00 -0.04 0.93 0.07 2ebpA5 ILE 61 HD13 -0.68 0.01 -0.04 -0.04 0.88 0.13 2ebpA5 TYR 62 H -0.19 0.31 -0.47 -0.55 8.29 7.39 2ebpA5 TYR 62 HA -0.23 0.21 0.88 -0.75 4.56 4.67 2ebpA5 TYR 62 HB2 -0.15 0.02 0.01 -0.04 3.06 2.90 2ebpA5 TYR 62 HB3 -0.13 0.13 0.12 -0.04 2.98 3.05 2ebpA5 TYR 62 HD2 -0.28 0.01 -0.01 -0.04 7.15 6.83 2ebpA5 TYR 62 HE2 -0.47 -0.01 -0.05 -0.04 6.85 6.28 2ebpA5 VAL 63 H 0.11 0.25 -0.21 -0.55 8.24 7.84 2ebpA5 VAL 63 HA -0.06 0.13 0.72 -0.75 4.13 4.17 2ebpA5 VAL 63 HB 0.06 -0.18 -0.17 -0.04 2.12 1.79 2ebpA5 VAL 63 HG13 -0.17 0.08 -0.34 -0.04 0.97 0.50 2ebpA5 VAL 63 HG23 0.37 0.03 -0.25 -0.04 0.95 1.06 2ebpA5 ASP 64 H 0.20 0.10 0.05 -0.55 8.40 8.20 2ebpA5 ASP 64 HA 0.27 0.18 0.85 -0.75 4.63 5.17 2ebpA5 ASP 64 HB2 0.20 0.04 0.10 -0.04 2.71 3.01 2ebpA5 ASP 64 HB3 0.11 0.00 0.00 -0.04 2.70 2.78 2ebpA5 VAL 65 H 0.36 0.17 0.07 -0.55 8.24 8.29 2ebpA5 VAL 65 HA 0.13 0.25 0.65 -0.75 4.13 4.40 2ebpA5 VAL 65 HB 0.12 -0.03 0.06 -0.04 2.12 2.23 2ebpA5 VAL 65 HG13 0.24 -0.01 0.09 -0.04 0.97 1.25 2ebpA5 VAL 65 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.58 2ebpA5 LEU 66 H 0.04 0.42 0.26 -0.55 8.37 8.55 2ebpA5 LEU 66 HA 0.03 0.05 0.64 -0.75 4.35 4.32 2ebpA5 LEU 66 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2ebpA5 LEU 66 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.55 2ebpA5 LEU 66 HG 0.04 0.11 0.04 -0.04 1.64 1.79 2ebpA5 LEU 66 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2ebpA5 LEU 66 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2ebpA5 SER 67 H 0.01 0.16 0.20 -0.55 8.46 8.29 2ebpA5 SER 67 HA -0.01 0.17 0.53 -0.75 4.49 4.42 2ebpA5 SER 67 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2ebpA5 SER 67 HB3 0.00 -0.10 0.18 -0.04 3.93 3.98 2ebpA5 SER 68 H 0.00 0.02 0.07 -0.55 8.46 8.01 2ebpA5 SER 68 HA -0.00 0.04 0.34 -0.75 4.49 4.12 2ebpA5 SER 68 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 2ebpA5 SER 68 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 2ebpA5 GLY 69 H 0.00 -0.12 -0.36 -0.55 8.43 7.41 2ebpA5 GLY 69 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 2ebpA5 GLY 69 HA3 -0.00 0.26 0.64 -0.51 4.01 4.40 2ebpA5 PRO 70 HA -0.00 -0.01 0.43 -0.51 4.44 4.36 2ebpA5 PRO 70 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.32 2ebpA5 PRO 70 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.03 2ebpA5 PRO 70 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2ebpA5 PRO 70 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2ebpA5 PRO 70 HD2 -0.00 0.17 0.18 -0.04 3.68 3.99 2ebpA5 PRO 70 HD3 -0.01 0.05 0.13 -0.04 3.65 3.78 2ebpA5 SER 71 H -0.00 0.09 0.17 -0.55 8.46 8.18 2ebpA5 SER 71 HA -0.00 0.15 0.56 -0.75 4.49 4.45 2ebpA5 SER 71 HB2 0.00 -0.09 0.07 -0.04 3.95 3.89 2ebpA5 SER 71 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 2ebpA5 SER 72 H -0.00 0.11 0.12 -0.55 8.46 8.14 2ebpA5 SER 72 HA -0.00 0.13 0.38 -0.75 4.49 4.25 2ebpA5 SER 72 HB2 0.00 -0.10 0.16 -0.04 3.95 3.97 2ebpA5 SER 72 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2ebpA5 GLY 73 H 0.00 0.00 -0.11 -0.55 8.43 7.78 2ebpA5 GLY 73 HA2 -0.00 0.14 0.10 -0.51 4.01 3.74 2ebpA5 GLY 73 HA3 -0.00 0.12 0.21 -0.51 4.01 3.83