============================================================================= 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 6.558 -7.191 7.467 -99.200 -91.000 HIS 15 0.900 -5.083 1.716 -6.920 -99.200 -91.000 PHE 18 1.000 1.461 11.089 -3.330 -99.200 -91.000 TYR 23 0.840 11.196 21.290 -0.771 -99.200 -91.000 TRP 47 1.040 -4.609 2.259 6.753 -99.200 -91.000 TRP6 47 1.020 -5.481 0.854 5.070 -99.200 -91.000 PHE 58 1.000 0.281 2.440 3.043 -99.200 -91.000 PHE 60 1.000 -8.090 5.233 2.891 -99.200 -91.000 TYR 62 0.840 -3.102 8.553 -4.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA3 GLY 1 HA2 -0.01 -0.11 0.20 -0.51 4.01 3.57 2ebpA3 GLY 1 HA3 -0.01 0.00 0.10 -0.51 4.01 3.59 2ebpA3 SER 2 H -0.02 0.08 0.03 -0.55 8.46 8.00 2ebpA3 SER 2 HA -0.02 0.03 0.38 -0.75 4.49 4.12 2ebpA3 SER 2 HB2 -0.03 0.00 0.02 -0.04 3.95 3.91 2ebpA3 SER 2 HB3 -0.03 -0.04 -0.16 -0.04 3.93 3.66 2ebpA3 SER 3 H -0.02 0.12 0.16 -0.55 8.46 8.18 2ebpA3 SER 3 HA -0.02 0.12 0.36 -0.75 4.49 4.19 2ebpA3 SER 3 HB2 -0.02 -0.08 0.14 -0.04 3.95 3.95 2ebpA3 SER 3 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 2ebpA3 GLY 4 H -0.04 0.04 -0.32 -0.55 8.43 7.56 2ebpA3 GLY 4 HA2 -0.09 0.17 0.68 -0.51 4.01 4.26 2ebpA3 GLY 4 HA3 -0.10 0.03 0.25 -0.51 4.01 3.67 2ebpA3 SER 5 H -0.05 0.43 -0.38 -0.55 8.46 7.91 2ebpA3 SER 5 HA -0.05 0.10 0.55 -0.75 4.49 4.34 2ebpA3 SER 5 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 2ebpA3 SER 5 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2ebpA3 SER 6 H -0.05 0.11 0.02 -0.55 8.46 8.00 2ebpA3 SER 6 HA -0.03 0.09 0.45 -0.75 4.49 4.24 2ebpA3 SER 6 HB2 -0.03 0.01 0.18 -0.04 3.95 4.07 2ebpA3 SER 6 HB3 -0.01 0.02 0.01 -0.04 3.93 3.90 2ebpA3 GLY 7 H -0.10 0.06 -0.14 -0.55 8.43 7.71 2ebpA3 GLY 7 HA2 -0.28 0.10 0.24 -0.51 4.01 3.56 2ebpA3 GLY 7 HA3 -0.09 0.07 0.37 -0.51 4.01 3.84 2ebpA3 PHE 8 H 0.03 0.23 0.13 -0.55 8.34 8.18 2ebpA3 PHE 8 HA -0.01 0.16 0.59 -0.75 4.62 4.61 2ebpA3 PHE 8 HB2 -0.01 -0.03 -0.13 -0.04 3.15 2.93 2ebpA3 PHE 8 HB3 -0.01 -0.00 0.12 -0.04 3.06 3.12 2ebpA3 PHE 8 HD2 -0.00 -0.03 -0.17 -0.04 7.28 7.04 2ebpA3 PHE 8 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 2ebpA3 PHE 8 HZ -0.00 -0.05 -0.00 -0.04 7.32 7.22 2ebpA3 CYS 9 H 0.19 0.58 0.33 -0.55 8.50 9.06 2ebpA3 CYS 9 HA 0.01 0.12 0.78 -0.75 4.58 4.74 2ebpA3 CYS 9 HB2 0.01 0.13 -0.02 -0.04 2.97 3.04 2ebpA3 CYS 9 HB3 -0.03 -0.07 -0.08 -0.04 2.97 2.75 2ebpA3 GLY 10 H 0.03 0.25 0.27 -0.55 8.43 8.44 2ebpA3 GLY 10 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 2ebpA3 GLY 10 HA3 -0.06 0.07 0.35 -0.51 4.01 3.87 2ebpA3 ARG 11 H -0.01 0.30 0.22 -0.55 8.46 8.42 2ebpA3 ARG 11 HA -0.05 0.23 1.00 -0.75 4.34 4.77 2ebpA3 ARG 11 HB2 -0.04 -0.00 -0.14 -0.04 1.90 1.68 2ebpA3 ARG 11 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.72 2ebpA3 ARG 11 HG2 -0.05 -0.02 0.04 -0.04 1.67 1.59 2ebpA3 ARG 11 HG3 -0.11 0.02 0.02 -0.04 1.67 1.56 2ebpA3 ARG 11 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.08 2ebpA3 ARG 11 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 2ebpA3 ALA 12 H -0.02 0.23 0.28 -0.55 8.40 8.34 2ebpA3 ALA 12 HA 0.10 0.19 0.82 -0.75 4.34 4.70 2ebpA3 ALA 12 HB3 0.20 0.02 -0.13 -0.04 1.41 1.46 2ebpA3 ARG 13 H 0.11 0.38 0.25 -0.55 8.46 8.65 2ebpA3 ARG 13 HA 0.01 0.20 0.92 -0.75 4.34 4.71 2ebpA3 ARG 13 HB2 0.04 0.01 -0.03 -0.04 1.90 1.88 2ebpA3 ARG 13 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 2ebpA3 ARG 13 HG2 0.07 0.03 -0.38 -0.04 1.67 1.35 2ebpA3 ARG 13 HG3 0.03 -0.05 -0.02 -0.04 1.67 1.58 2ebpA3 ARG 13 HD2 0.04 0.02 -0.07 -0.04 3.22 3.18 2ebpA3 ARG 13 HD3 0.03 -0.00 -0.05 -0.04 3.22 3.16 2ebpA3 VAL 14 H -0.00 0.19 0.17 -0.55 8.24 8.05 2ebpA3 VAL 14 HA -0.06 0.15 0.71 -0.75 4.13 4.17 2ebpA3 VAL 14 HB -0.03 -0.15 0.34 -0.04 2.12 2.24 2ebpA3 VAL 14 HG13 -0.06 -0.06 -0.60 -0.04 0.97 0.20 2ebpA3 VAL 14 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.81 2ebpA3 HIS 15 H -0.34 0.44 0.30 -0.55 8.41 8.26 2ebpA3 HIS 15 HA 0.03 0.11 0.80 -0.75 4.63 4.81 2ebpA3 HIS 15 HB2 0.04 -0.01 0.03 -0.04 3.26 3.28 2ebpA3 HIS 15 HB3 0.04 -0.04 -0.03 -0.04 3.20 3.13 2ebpA3 HIS 15 HD2 0.08 -0.11 -0.21 -0.04 6.97 6.68 2ebpA3 HIS 15 HE1 0.07 0.12 0.04 -0.04 7.75 7.94 2ebpA3 THR 16 H -0.43 0.31 0.10 -0.55 8.28 7.71 2ebpA3 THR 16 HA 0.04 0.14 0.96 -0.75 4.39 4.77 2ebpA3 THR 16 HB 0.05 0.00 0.20 -0.04 4.32 4.53 2ebpA3 THR 16 HG23 0.13 0.04 -0.14 -0.04 1.22 1.21 2ebpA3 ASP 17 H -0.01 0.14 0.02 -0.55 8.40 7.99 2ebpA3 ASP 17 HA -0.05 0.05 0.12 -0.75 4.63 4.00 2ebpA3 ASP 17 HB2 -0.05 0.11 0.05 -0.04 2.71 2.78 2ebpA3 ASP 17 HB3 -0.03 -0.28 0.14 -0.04 2.70 2.49 2ebpA3 PHE 18 H -0.02 0.74 0.27 -0.55 8.34 8.77 2ebpA3 PHE 18 HA -0.23 0.07 0.75 -0.75 4.62 4.47 2ebpA3 PHE 18 HB2 -0.86 0.06 -0.09 -0.04 3.15 2.23 2ebpA3 PHE 18 HB3 -0.47 -0.03 0.06 -0.04 3.06 2.58 2ebpA3 PHE 18 HD2 -0.22 -0.01 -0.03 -0.04 7.28 6.98 2ebpA3 PHE 18 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.29 2ebpA3 PHE 18 HZ 0.00 -0.07 -0.06 -0.04 7.32 7.15 2ebpA3 THR 19 H -0.57 0.16 0.07 -0.55 8.28 7.38 2ebpA3 THR 19 HA -0.33 0.21 0.99 -0.75 4.39 4.51 2ebpA3 THR 19 HB -0.26 -0.05 0.17 -0.04 4.32 4.14 2ebpA3 THR 19 HG23 -0.16 0.02 -0.05 -0.04 1.22 1.00 2ebpA3 PRO 20 HA -0.32 -0.00 0.37 -0.51 4.44 3.98 2ebpA3 PRO 20 HB2 0.07 0.04 0.08 -0.04 2.28 2.44 2ebpA3 PRO 20 HB3 0.38 -0.06 0.05 -0.04 2.02 2.35 2ebpA3 PRO 20 HG2 0.00 0.14 -0.14 -0.04 2.03 1.99 2ebpA3 PRO 20 HG3 0.21 0.16 -0.25 -0.04 2.03 2.11 2ebpA3 PRO 20 HD2 -0.14 0.06 0.19 -0.04 3.68 3.75 2ebpA3 PRO 20 HD3 -0.11 0.18 0.00 -0.04 3.65 3.68 2ebpA3 SER 21 H 0.01 0.02 0.15 -0.55 8.46 8.10 2ebpA3 SER 21 HA -0.07 0.17 0.49 -0.75 4.49 4.32 2ebpA3 SER 21 HB2 0.08 -0.08 0.18 -0.04 3.95 4.09 2ebpA3 SER 21 HB3 0.12 -0.07 0.13 -0.04 3.93 4.07 2ebpA3 PRO 22 HA -0.16 0.18 0.35 -0.51 4.44 4.30 2ebpA3 PRO 22 HB2 -0.42 0.02 0.02 -0.04 2.28 1.86 2ebpA3 PRO 22 HB3 -0.23 0.05 0.10 -0.04 2.02 1.90 2ebpA3 PRO 22 HG2 -1.14 -0.00 0.02 -0.04 2.03 0.87 2ebpA3 PRO 22 HG3 -0.33 0.05 0.07 -0.04 2.03 1.78 2ebpA3 PRO 22 HD2 -0.17 0.01 0.24 -0.04 3.68 3.71 2ebpA3 PRO 22 HD3 -0.16 0.23 0.20 -0.04 3.65 3.88 2ebpA3 TYR 23 H -0.13 -0.07 -0.47 -0.55 8.29 7.06 2ebpA3 TYR 23 HA 0.00 0.21 0.70 -0.75 4.56 4.71 2ebpA3 TYR 23 HB2 0.01 -0.06 0.02 -0.04 3.06 2.98 2ebpA3 TYR 23 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 2ebpA3 TYR 23 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 2ebpA3 TYR 23 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2ebpA3 ASP 24 H 0.12 -0.06 -0.13 -0.55 8.40 7.78 2ebpA3 ASP 24 HA 0.08 -0.04 0.46 -0.75 4.63 4.37 2ebpA3 ASP 24 HB2 0.09 -0.06 0.13 -0.04 2.71 2.83 2ebpA3 ASP 24 HB3 0.08 0.12 0.15 -0.04 2.70 3.00 2ebpA3 THR 25 H 0.06 0.04 0.25 -0.55 8.28 8.08 2ebpA3 THR 25 HA 0.04 0.25 0.58 -0.75 4.39 4.51 2ebpA3 THR 25 HB 0.04 -0.10 0.16 -0.04 4.32 4.38 2ebpA3 THR 25 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 2ebpA3 ASP 26 H 0.05 -0.04 0.07 -0.55 8.40 7.94 2ebpA3 ASP 26 HA 0.06 0.09 0.35 -0.75 4.63 4.37 2ebpA3 ASP 26 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 2ebpA3 ASP 26 HB3 0.06 -0.08 0.08 -0.04 2.70 2.72 2ebpA3 SER 27 H 0.08 -0.06 -0.24 -0.55 8.46 7.69 2ebpA3 SER 27 HA 0.10 0.03 0.50 -0.75 4.49 4.37 2ebpA3 SER 27 HB2 0.13 0.02 0.01 -0.04 3.95 4.08 2ebpA3 SER 27 HB3 0.19 0.10 0.02 -0.04 3.93 4.20 2ebpA3 LEU 28 H 0.13 0.16 0.29 -0.55 8.37 8.40 2ebpA3 LEU 28 HA 0.07 0.20 0.58 -0.75 4.35 4.45 2ebpA3 LEU 28 HB2 0.10 -0.08 -0.05 -0.04 1.64 1.57 2ebpA3 LEU 28 HB3 0.04 0.04 0.04 -0.04 1.64 1.73 2ebpA3 LEU 28 HG 0.12 -0.14 0.07 -0.04 1.64 1.64 2ebpA3 LEU 28 HD13 0.10 -0.06 0.04 -0.04 0.93 0.96 2ebpA3 LEU 28 HD23 0.06 0.10 -0.28 -0.04 0.89 0.73 2ebpA3 LYS 29 H 0.04 0.14 0.13 -0.55 8.42 8.18 2ebpA3 LYS 29 HA 0.08 0.16 0.69 -0.75 4.32 4.49 2ebpA3 LYS 29 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2ebpA3 LYS 29 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 2ebpA3 LYS 29 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 2ebpA3 LYS 29 HG3 -0.04 0.04 0.08 -0.04 1.46 1.49 2ebpA3 LYS 29 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.53 2ebpA3 LYS 29 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 2ebpA3 LYS 29 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2ebpA3 LYS 29 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2ebpA3 LEU 30 H 0.12 0.52 0.32 -0.55 8.37 8.78 2ebpA3 LEU 30 HA -0.01 0.16 0.89 -0.75 4.35 4.63 2ebpA3 LEU 30 HB2 0.03 -0.05 0.18 -0.04 1.64 1.75 2ebpA3 LEU 30 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 2ebpA3 LEU 30 HG 0.11 0.17 -0.10 -0.04 1.64 1.77 2ebpA3 LEU 30 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 2ebpA3 LEU 30 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.58 2ebpA3 LYS 31 H -0.03 0.25 0.08 -0.55 8.42 8.17 2ebpA3 LYS 31 HA -0.03 0.08 0.85 -0.75 4.32 4.47 2ebpA3 LYS 31 HB2 -0.03 0.02 -0.24 -0.04 1.87 1.58 2ebpA3 LYS 31 HB3 -0.02 0.05 -0.20 -0.04 1.79 1.58 2ebpA3 LYS 31 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2ebpA3 LYS 31 HG3 -0.03 0.01 -0.08 -0.04 1.46 1.32 2ebpA3 LYS 31 HD2 -0.02 0.14 -0.27 -0.04 1.69 1.50 2ebpA3 LYS 31 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 2ebpA3 LYS 31 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2ebpA3 LYS 31 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2ebpA3 LYS 32 H -0.02 0.10 0.02 -0.55 8.42 7.97 2ebpA3 LYS 32 HA -0.00 0.14 0.18 -0.75 4.32 3.88 2ebpA3 LYS 32 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 2ebpA3 LYS 32 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 2ebpA3 LYS 32 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 2ebpA3 LYS 32 HG3 0.04 0.13 0.03 -0.04 1.46 1.62 2ebpA3 LYS 32 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 2ebpA3 LYS 32 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 2ebpA3 LYS 32 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2ebpA3 LYS 32 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2ebpA3 GLY 33 H 0.00 0.52 0.44 -0.55 8.43 8.84 2ebpA3 GLY 33 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2ebpA3 GLY 33 HA3 -0.00 0.15 0.83 -0.51 4.01 4.48 2ebpA3 ASP 34 H -0.02 0.05 0.29 -0.55 8.40 8.17 2ebpA3 ASP 34 HA -0.03 0.13 0.92 -0.75 4.63 4.90 2ebpA3 ASP 34 HB2 -0.04 0.05 0.15 -0.04 2.71 2.82 2ebpA3 ASP 34 HB3 -0.05 0.07 0.00 -0.04 2.70 2.68 2ebpA3 ILE 35 H -0.05 0.14 0.17 -0.55 8.25 7.96 2ebpA3 ILE 35 HA -0.06 0.32 0.82 -0.75 4.18 4.49 2ebpA3 ILE 35 HB -0.07 -0.02 0.10 -0.04 1.89 1.86 2ebpA3 ILE 35 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 2ebpA3 ILE 35 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2ebpA3 ILE 35 HG23 -0.09 0.00 -0.05 -0.04 0.93 0.75 2ebpA3 ILE 35 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 2ebpA3 ILE 36 H -0.12 0.27 0.26 -0.55 8.25 8.11 2ebpA3 ILE 36 HA -0.16 0.26 0.89 -0.75 4.18 4.41 2ebpA3 ILE 36 HB -0.46 -0.06 -0.02 -0.04 1.89 1.32 2ebpA3 ILE 36 HG12 -0.23 0.06 -0.22 -0.04 1.49 1.06 2ebpA3 ILE 36 HG13 -0.21 -0.00 -0.78 -0.04 1.21 0.18 2ebpA3 ILE 36 HG23 -0.39 0.01 -0.43 -0.04 0.93 0.08 2ebpA3 ILE 36 HD13 -0.51 -0.01 -0.21 -0.04 0.88 0.11 2ebpA3 ASP 37 H -0.18 0.52 0.22 -0.55 8.40 8.41 2ebpA3 ASP 37 HA -0.30 0.15 0.66 -0.75 4.63 4.38 2ebpA3 ASP 37 HB2 -0.28 0.01 0.28 -0.04 2.71 2.67 2ebpA3 ASP 37 HB3 -0.83 0.04 0.07 -0.04 2.70 1.95 2ebpA3 ILE 38 H -0.04 0.52 0.39 -0.55 8.25 8.57 2ebpA3 ILE 38 HA 0.18 0.11 0.57 -0.75 4.18 4.28 2ebpA3 ILE 38 HB -0.01 -0.21 0.16 -0.04 1.89 1.79 2ebpA3 ILE 38 HG12 0.38 0.00 -0.15 -0.04 1.49 1.68 2ebpA3 ILE 38 HG13 0.06 0.12 -0.14 -0.04 1.21 1.21 2ebpA3 ILE 38 HG23 -0.11 0.03 -0.20 -0.04 0.93 0.61 2ebpA3 ILE 38 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.58 2ebpA3 ILE 39 H 0.15 0.44 0.45 -0.55 8.25 8.74 2ebpA3 ILE 39 HA 0.14 0.09 0.82 -0.75 4.18 4.48 2ebpA3 ILE 39 HB 0.10 -0.03 0.04 -0.04 1.89 1.97 2ebpA3 ILE 39 HG12 0.21 0.04 -0.02 -0.04 1.49 1.67 2ebpA3 ILE 39 HG13 0.20 0.12 0.01 -0.04 1.21 1.50 2ebpA3 ILE 39 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 2ebpA3 ILE 39 HD13 0.12 -0.02 -0.10 -0.04 0.88 0.84 2ebpA3 SER 40 H 0.07 0.29 0.23 -0.55 8.46 8.50 2ebpA3 SER 40 HA -0.02 0.20 0.85 -0.75 4.49 4.77 2ebpA3 SER 40 HB2 0.03 0.03 -0.13 -0.04 3.95 3.84 2ebpA3 SER 40 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 2ebpA3 LYS 41 H -0.07 0.21 0.03 -0.55 8.42 8.04 2ebpA3 LYS 41 HA -0.09 0.13 0.88 -0.75 4.32 4.48 2ebpA3 LYS 41 HB2 -0.32 -0.01 0.06 -0.04 1.87 1.56 2ebpA3 LYS 41 HB3 -0.61 0.10 -0.01 -0.04 1.79 1.23 2ebpA3 LYS 41 HG2 -1.22 -0.01 -0.02 -0.04 1.46 0.16 2ebpA3 LYS 41 HG3 -0.37 -0.08 -0.54 -0.04 1.46 0.43 2ebpA3 LYS 41 HD2 -0.66 -0.06 -0.16 -0.04 1.69 0.78 2ebpA3 LYS 41 HD3 -0.55 0.03 -0.12 -0.04 1.68 1.00 2ebpA3 LYS 41 HE2 -1.84 0.07 -0.06 -0.04 2.99 1.11 2ebpA3 LYS 41 HE3 -3.64 -0.04 -0.08 -0.04 2.99 -0.81 2ebpA3 PRO 42 HA 0.04 0.07 0.38 -0.51 4.44 4.42 2ebpA3 PRO 42 HB2 0.07 -0.01 -0.11 -0.04 2.28 2.19 2ebpA3 PRO 42 HB3 0.06 -0.01 0.04 -0.04 2.02 2.06 2ebpA3 PRO 42 HG2 0.18 -0.01 -0.33 -0.04 2.03 1.83 2ebpA3 PRO 42 HG3 0.10 0.05 -0.03 -0.04 2.03 2.11 2ebpA3 PRO 42 HD2 0.32 0.07 0.12 -0.04 3.68 4.16 2ebpA3 PRO 42 HD3 0.10 0.06 -0.05 -0.04 3.65 3.71 2ebpA3 PRO 43 HA 0.04 0.12 0.43 -0.51 4.44 4.52 2ebpA3 PRO 43 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 2ebpA3 PRO 43 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 2ebpA3 PRO 43 HG2 0.02 -0.02 0.14 -0.04 2.03 2.14 2ebpA3 PRO 43 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2ebpA3 PRO 43 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 2ebpA3 PRO 43 HD3 0.02 0.15 0.18 -0.04 3.65 3.97 2ebpA3 MET 44 H 0.04 0.16 -0.05 -0.55 8.47 8.08 2ebpA3 MET 44 HA 0.02 0.18 0.85 -0.75 4.52 4.82 2ebpA3 MET 44 HB2 0.01 0.00 -0.13 -0.04 2.15 2.00 2ebpA3 MET 44 HB3 0.02 -0.02 0.08 -0.04 2.03 2.06 2ebpA3 MET 44 HG2 0.01 -0.01 -0.10 -0.04 2.63 2.49 2ebpA3 MET 44 HG3 0.00 0.04 0.05 -0.04 2.56 2.61 2ebpA3 MET 44 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2ebpA3 GLY 45 H 0.02 0.24 0.08 -0.55 8.43 8.23 2ebpA3 GLY 45 HA2 0.01 -0.01 0.26 -0.51 4.01 3.75 2ebpA3 GLY 45 HA3 0.02 0.19 0.86 -0.51 4.01 4.57 2ebpA3 THR 46 H 0.00 0.12 0.11 -0.55 8.28 7.96 2ebpA3 THR 46 HA -0.16 0.09 0.71 -0.75 4.39 4.28 2ebpA3 THR 46 HB -0.03 0.05 -0.03 -0.04 4.32 4.27 2ebpA3 THR 46 HG23 -0.17 0.03 -0.21 -0.04 1.22 0.83 2ebpA3 TRP 47 H -0.28 0.25 0.19 -0.55 7.97 7.59 2ebpA3 TRP 47 HA -0.14 0.20 0.80 -0.75 4.62 4.72 2ebpA3 TRP 47 HB2 -1.01 0.10 0.07 -0.04 3.23 2.36 2ebpA3 TRP 47 HB3 -0.32 0.02 0.07 -0.04 3.23 2.95 2ebpA3 TRP 47 HD1 -0.08 0.09 -0.30 -0.04 7.22 6.88 2ebpA3 TRP 47 HE1 -0.13 0.14 -0.12 -0.04 10.20 10.05 2ebpA3 TRP 47 HE3 0.07 0.01 -0.12 -0.04 7.59 7.52 2ebpA3 TRP 47 HZ2 -0.22 0.04 -0.03 -0.04 7.44 7.19 2ebpA3 TRP 47 HZ3 0.14 -0.04 -0.07 -0.04 7.13 7.12 2ebpA3 TRP 47 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07 2ebpA3 MET 48 H 0.14 0.57 0.37 -0.55 8.47 9.01 2ebpA3 MET 48 HA 0.24 0.27 1.07 -0.75 4.52 5.34 2ebpA3 MET 48 HB2 0.11 0.05 0.01 -0.04 2.15 2.28 2ebpA3 MET 48 HB3 0.10 -0.05 0.22 -0.04 2.03 2.27 2ebpA3 MET 48 HG2 0.13 -0.15 -0.21 -0.04 2.63 2.36 2ebpA3 MET 48 HG3 0.13 0.27 0.12 -0.04 2.56 3.05 2ebpA3 MET 48 HE3 0.07 0.02 -0.07 -0.04 2.10 2.07 2ebpA3 GLY 49 H 0.35 0.27 0.14 -0.55 8.43 8.65 2ebpA3 GLY 49 HA2 0.18 0.05 0.82 -0.51 4.01 4.54 2ebpA3 GLY 49 HA3 0.19 0.03 0.00 -0.51 4.01 3.73 2ebpA3 LEU 50 H 0.05 0.72 0.28 -0.55 8.37 8.88 2ebpA3 LEU 50 HA 0.05 0.18 0.67 -0.75 4.35 4.50 2ebpA3 LEU 50 HB2 0.12 0.03 0.03 -0.04 1.64 1.78 2ebpA3 LEU 50 HB3 0.08 -0.00 0.15 -0.04 1.64 1.82 2ebpA3 LEU 50 HG 0.04 -0.14 -0.20 -0.04 1.64 1.30 2ebpA3 LEU 50 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.73 2ebpA3 LEU 50 HD23 0.12 0.02 -0.03 -0.04 0.89 0.95 2ebpA3 LEU 51 H 0.01 0.54 0.10 -0.55 8.37 8.47 2ebpA3 LEU 51 HA -0.05 0.06 0.81 -0.75 4.35 4.42 2ebpA3 LEU 51 HB2 -0.09 0.03 -0.09 -0.04 1.64 1.45 2ebpA3 LEU 51 HB3 -0.03 0.09 0.08 -0.04 1.64 1.73 2ebpA3 LEU 51 HG -0.03 -0.01 -0.24 -0.04 1.64 1.33 2ebpA3 LEU 51 HD13 -0.06 0.03 0.05 -0.04 0.93 0.92 2ebpA3 LEU 51 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 2ebpA3 ASN 52 H -0.02 0.16 0.13 -0.55 8.53 8.25 2ebpA3 ASN 52 HA -0.01 0.02 0.34 -0.75 4.76 4.36 2ebpA3 ASN 52 HB2 -0.01 0.26 -0.12 -0.04 2.88 2.98 2ebpA3 ASN 52 HB3 -0.00 0.02 0.23 -0.04 2.79 3.00 2ebpA3 ASN 52 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.99 2ebpA3 ASN 52 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2ebpA3 ASN 53 H 0.01 -0.01 -0.15 -0.55 8.53 7.84 2ebpA3 ASN 53 HA 0.03 -0.03 0.24 -0.75 4.76 4.24 2ebpA3 ASN 53 HB2 0.02 -0.08 -0.20 -0.04 2.88 2.58 2ebpA3 ASN 53 HB3 0.01 0.23 0.24 -0.04 2.79 3.24 2ebpA3 ASN 53 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2ebpA3 ASN 53 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2ebpA3 LYS 54 H 0.02 -0.11 -0.39 -0.55 8.42 7.39 2ebpA3 LYS 54 HA 0.03 0.06 0.61 -0.75 4.32 4.27 2ebpA3 LYS 54 HB2 0.02 0.14 -0.22 -0.04 1.87 1.77 2ebpA3 LYS 54 HB3 0.02 0.14 0.05 -0.04 1.79 1.96 2ebpA3 LYS 54 HG2 0.04 0.03 -0.27 -0.04 1.46 1.22 2ebpA3 LYS 54 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2ebpA3 LYS 54 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2ebpA3 LYS 54 HD3 0.04 0.13 -0.08 -0.04 1.68 1.73 2ebpA3 LYS 54 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2ebpA3 LYS 54 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2ebpA3 VAL 55 H 0.05 0.18 0.12 -0.55 8.24 8.04 2ebpA3 VAL 55 HA 0.08 0.39 1.08 -0.75 4.13 4.92 2ebpA3 VAL 55 HB 0.08 -0.10 -0.13 -0.04 2.12 1.93 2ebpA3 VAL 55 HG13 0.06 0.00 0.03 -0.04 0.97 1.02 2ebpA3 VAL 55 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 2ebpA3 GLY 56 H 0.14 0.23 0.17 -0.55 8.43 8.42 2ebpA3 GLY 56 HA2 0.09 0.06 0.60 -0.51 4.01 4.25 2ebpA3 GLY 56 HA3 0.10 0.40 0.46 -0.51 4.01 4.46 2ebpA3 THR 57 H 0.12 0.34 0.13 -0.55 8.28 8.32 2ebpA3 THR 57 HA 0.13 0.43 1.05 -0.75 4.39 5.24 2ebpA3 THR 57 HB 0.02 -0.02 -0.03 -0.04 4.32 4.25 2ebpA3 THR 57 HG23 0.06 0.04 -0.29 -0.04 1.22 0.99 2ebpA3 PHE 58 H -0.07 0.66 0.22 -0.55 8.34 8.60 2ebpA3 PHE 58 HA -0.04 0.10 0.79 -0.75 4.62 4.72 2ebpA3 PHE 58 HB2 0.02 0.05 -0.03 -0.04 3.15 3.15 2ebpA3 PHE 58 HB3 0.05 0.01 -0.28 -0.04 3.06 2.80 2ebpA3 PHE 58 HD2 0.11 0.11 -0.26 -0.04 7.28 7.20 2ebpA3 PHE 58 HE2 0.28 -0.04 -0.46 -0.04 7.38 7.12 2ebpA3 PHE 58 HZ 0.30 0.00 -0.23 -0.04 7.32 7.35 2ebpA3 LYS 59 H -0.04 0.15 0.11 -0.55 8.42 8.09 2ebpA3 LYS 59 HA -0.43 0.09 0.53 -0.75 4.32 3.75 2ebpA3 LYS 59 HB2 -0.21 0.05 0.05 -0.04 1.87 1.72 2ebpA3 LYS 59 HB3 -0.72 -0.13 0.13 -0.04 1.79 1.03 2ebpA3 LYS 59 HG2 -0.32 0.01 0.00 -0.04 1.46 1.12 2ebpA3 LYS 59 HG3 -0.22 0.05 0.03 -0.04 1.46 1.28 2ebpA3 LYS 59 HD2 -0.24 0.04 -0.01 -0.04 1.69 1.44 2ebpA3 LYS 59 HD3 -0.52 0.01 -0.00 -0.04 1.68 1.13 2ebpA3 LYS 59 HE2 -0.72 -0.07 0.05 -0.04 2.99 2.20 2ebpA3 LYS 59 HE3 -0.45 0.01 0.01 -0.04 2.99 2.52 2ebpA3 PHE 60 H -1.30 0.12 0.22 -0.55 8.34 6.82 2ebpA3 PHE 60 HA -0.09 0.21 0.76 -0.75 4.62 4.74 2ebpA3 PHE 60 HB2 -0.38 0.08 -0.01 -0.04 3.15 2.79 2ebpA3 PHE 60 HB3 -1.45 0.07 0.04 -0.04 3.06 1.68 2ebpA3 PHE 60 HD2 -0.75 0.04 0.03 -0.04 7.28 6.56 2ebpA3 PHE 60 HE2 -0.33 0.12 0.07 -0.04 7.38 7.19 2ebpA3 PHE 60 HZ -0.23 0.02 0.05 -0.04 7.32 7.11 2ebpA3 ILE 61 H -1.07 0.01 0.14 -0.55 8.25 6.78 2ebpA3 ILE 61 HA -0.04 0.13 0.36 -0.75 4.18 3.88 2ebpA3 ILE 61 HB -0.28 0.07 0.07 -0.04 1.89 1.71 2ebpA3 ILE 61 HG12 -0.89 -0.18 0.06 -0.04 1.49 0.44 2ebpA3 ILE 61 HG13 -1.09 0.09 -0.24 -0.04 1.21 -0.07 2ebpA3 ILE 61 HG23 -0.43 -0.00 0.09 -0.04 0.93 0.54 2ebpA3 ILE 61 HD13 -0.59 0.02 -0.02 -0.04 0.88 0.25 2ebpA3 TYR 62 H -0.23 -0.13 -0.92 -0.55 8.29 6.46 2ebpA3 TYR 62 HA -0.16 0.13 0.59 -0.75 4.56 4.37 2ebpA3 TYR 62 HB2 -0.14 -0.01 -0.12 -0.04 3.06 2.75 2ebpA3 TYR 62 HB3 -0.16 0.11 -0.03 -0.04 2.98 2.86 2ebpA3 TYR 62 HD2 -0.22 -0.02 -0.05 -0.04 7.15 6.82 2ebpA3 TYR 62 HE2 -0.28 -0.00 -0.06 -0.04 6.85 6.47 2ebpA3 VAL 63 H 0.12 0.20 -0.15 -0.55 8.24 7.85 2ebpA3 VAL 63 HA -0.02 0.09 1.03 -0.75 4.13 4.47 2ebpA3 VAL 63 HB 0.19 -0.11 -0.01 -0.04 2.12 2.14 2ebpA3 VAL 63 HG13 0.06 -0.04 -0.27 -0.04 0.97 0.68 2ebpA3 VAL 63 HG23 0.44 0.03 -0.04 -0.04 0.95 1.34 2ebpA3 ASP 64 H 0.24 0.33 0.25 -0.55 8.40 8.67 2ebpA3 ASP 64 HA 0.21 0.19 0.94 -0.75 4.63 5.22 2ebpA3 ASP 64 HB2 0.18 -0.05 0.11 -0.04 2.71 2.91 2ebpA3 ASP 64 HB3 0.10 0.05 -0.05 -0.04 2.70 2.76 2ebpA3 VAL 65 H 0.23 0.17 0.08 -0.55 8.24 8.17 2ebpA3 VAL 65 HA 0.20 0.05 0.54 -0.75 4.13 4.16 2ebpA3 VAL 65 HB 0.17 -0.02 0.15 -0.04 2.12 2.39 2ebpA3 VAL 65 HG13 0.07 0.02 -0.05 -0.04 0.97 0.97 2ebpA3 VAL 65 HG23 0.50 -0.01 0.02 -0.04 0.95 1.42 2ebpA3 LEU 66 H 0.08 0.31 0.44 -0.55 8.37 8.65 2ebpA3 LEU 66 HA 0.05 0.11 0.70 -0.75 4.35 4.45 2ebpA3 LEU 66 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 2ebpA3 LEU 66 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 2ebpA3 LEU 66 HG 0.07 0.10 0.12 -0.04 1.64 1.88 2ebpA3 LEU 66 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2ebpA3 LEU 66 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 2ebpA3 SER 67 H 0.02 0.16 0.19 -0.55 8.46 8.29 2ebpA3 SER 67 HA 0.01 0.19 0.94 -0.75 4.49 4.87 2ebpA3 SER 67 HB2 0.02 0.05 -0.06 -0.04 3.95 3.91 2ebpA3 SER 67 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 2ebpA3 SER 68 H 0.01 0.21 0.08 -0.55 8.46 8.22 2ebpA3 SER 68 HA 0.01 0.15 0.97 -0.75 4.49 4.87 2ebpA3 SER 68 HB2 0.01 -0.00 -0.09 -0.04 3.95 3.82 2ebpA3 SER 68 HB3 0.00 0.01 0.15 -0.04 3.93 4.06 2ebpA3 GLY 69 H 0.01 0.21 0.10 -0.55 8.43 8.21 2ebpA3 GLY 69 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 2ebpA3 GLY 69 HA3 0.00 0.23 0.93 -0.51 4.01 4.66 2ebpA3 PRO 70 HA 0.00 0.05 0.41 -0.51 4.44 4.39 2ebpA3 PRO 70 HB2 0.00 0.10 0.02 -0.04 2.28 2.36 2ebpA3 PRO 70 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2ebpA3 PRO 70 HG2 0.00 0.07 -0.06 -0.04 2.03 1.99 2ebpA3 PRO 70 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2ebpA3 PRO 70 HD2 0.00 0.17 0.20 -0.04 3.68 4.00 2ebpA3 PRO 70 HD3 0.00 0.10 0.17 -0.04 3.65 3.87 2ebpA3 SER 71 H 0.00 0.06 0.12 -0.55 8.46 8.09 2ebpA3 SER 71 HA 0.01 0.05 0.41 -0.75 4.49 4.20 2ebpA3 SER 71 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2ebpA3 SER 71 HB3 0.00 -0.04 0.10 -0.04 3.93 3.96 2ebpA3 SER 72 H 0.01 0.11 0.17 -0.55 8.46 8.21 2ebpA3 SER 72 HA 0.00 0.08 0.65 -0.75 4.49 4.46 2ebpA3 SER 72 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 2ebpA3 SER 72 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2ebpA3 GLY 73 H 0.00 0.09 0.05 -0.55 8.43 8.03 2ebpA3 GLY 73 HA2 0.00 0.19 0.43 -0.51 4.01 4.12 2ebpA3 GLY 73 HA3 0.00 0.04 0.17 -0.51 4.01 3.72