============================================================================= 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 6.373 -6.818 7.869 -99.200 -91.000 HIS 15 0.900 -5.136 2.167 -6.539 -99.200 -91.000 PHE 18 1.000 1.104 11.110 -3.435 -99.200 -91.000 TYR 23 0.840 11.083 22.035 -0.255 -99.200 -91.000 TRP 47 1.040 -4.639 2.239 6.289 -99.200 -91.000 TRP6 47 1.020 -5.555 1.069 4.456 -99.200 -91.000 PHE 58 1.000 0.367 2.476 2.975 -99.200 -91.000 PHE 60 1.000 -7.882 5.944 3.217 -99.200 -91.000 TYR 62 0.840 -3.594 8.951 -4.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA11 GLY 1 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 2ebpA11 GLY 1 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.61 2ebpA11 SER 2 H -0.01 0.09 0.10 -0.55 8.46 8.10 2ebpA11 SER 2 HA -0.00 -0.00 0.36 -0.75 4.49 4.09 2ebpA11 SER 2 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 2ebpA11 SER 2 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 2ebpA11 SER 3 H -0.01 0.04 -0.28 -0.55 8.46 7.66 2ebpA11 SER 3 HA -0.01 0.16 0.82 -0.75 4.49 4.71 2ebpA11 SER 3 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2ebpA11 SER 3 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.86 2ebpA11 GLY 4 H -0.02 0.20 0.08 -0.55 8.43 8.14 2ebpA11 GLY 4 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2ebpA11 GLY 4 HA3 -0.03 0.20 0.70 -0.51 4.01 4.38 2ebpA11 SER 5 H -0.03 0.44 -0.45 -0.55 8.46 7.87 2ebpA11 SER 5 HA -0.05 0.02 0.31 -0.75 4.49 4.02 2ebpA11 SER 5 HB2 -0.03 -0.05 -0.03 -0.04 3.95 3.80 2ebpA11 SER 5 HB3 -0.02 0.05 0.06 -0.04 3.93 3.97 2ebpA11 SER 6 H -0.04 0.08 -0.24 -0.55 8.46 7.71 2ebpA11 SER 6 HA -0.16 0.12 0.82 -0.75 4.49 4.52 2ebpA11 SER 6 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2ebpA11 SER 6 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 2ebpA11 GLY 7 H -0.34 0.10 -0.00 -0.55 8.43 7.63 2ebpA11 GLY 7 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 2ebpA11 GLY 7 HA3 -0.07 0.14 0.50 -0.51 4.01 4.06 2ebpA11 PHE 8 H 0.18 0.04 0.11 -0.55 8.34 8.12 2ebpA11 PHE 8 HA -0.01 0.16 0.63 -0.75 4.62 4.64 2ebpA11 PHE 8 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 2ebpA11 PHE 8 HB3 -0.00 0.10 0.11 -0.04 3.06 3.22 2ebpA11 PHE 8 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 2ebpA11 PHE 8 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2ebpA11 PHE 8 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 2ebpA11 CYS 9 H 0.16 0.45 0.33 -0.55 8.50 8.89 2ebpA11 CYS 9 HA 0.01 0.11 0.61 -0.75 4.58 4.56 2ebpA11 CYS 9 HB2 -0.00 0.12 0.10 -0.04 2.97 3.15 2ebpA11 CYS 9 HB3 -0.02 -0.07 0.04 -0.04 2.97 2.88 2ebpA11 GLY 10 H 0.05 0.26 0.23 -0.55 8.43 8.43 2ebpA11 GLY 10 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 2ebpA11 GLY 10 HA3 -0.04 0.10 0.38 -0.51 4.01 3.93 2ebpA11 ARG 11 H -0.01 0.36 0.25 -0.55 8.46 8.49 2ebpA11 ARG 11 HA -0.04 0.25 1.01 -0.75 4.34 4.81 2ebpA11 ARG 11 HB2 -0.02 0.01 0.01 -0.04 1.90 1.87 2ebpA11 ARG 11 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.74 2ebpA11 ARG 11 HG2 -0.11 0.02 -0.08 -0.04 1.67 1.46 2ebpA11 ARG 11 HG3 -0.06 0.01 -0.26 -0.04 1.67 1.32 2ebpA11 ARG 11 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.05 2ebpA11 ARG 11 HD3 -0.08 0.01 -0.08 -0.04 3.22 3.03 2ebpA11 ALA 12 H -0.04 0.18 0.21 -0.55 8.40 8.21 2ebpA11 ALA 12 HA 0.09 0.28 0.73 -0.75 4.34 4.69 2ebpA11 ALA 12 HB3 0.07 -0.00 -0.18 -0.04 1.41 1.26 2ebpA11 ARG 13 H 0.09 0.69 0.22 -0.55 8.46 8.91 2ebpA11 ARG 13 HA 0.01 0.18 0.89 -0.75 4.34 4.67 2ebpA11 ARG 13 HB2 0.04 -0.02 0.01 -0.04 1.90 1.89 2ebpA11 ARG 13 HB3 0.08 0.02 0.16 -0.04 1.80 2.02 2ebpA11 ARG 13 HG2 0.05 0.06 -0.24 -0.04 1.67 1.50 2ebpA11 ARG 13 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.57 2ebpA11 ARG 13 HD2 0.04 0.00 -0.04 -0.04 3.22 3.19 2ebpA11 ARG 13 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 2ebpA11 VAL 14 H -0.02 0.42 0.20 -0.55 8.24 8.29 2ebpA11 VAL 14 HA -0.06 0.03 0.44 -0.75 4.13 3.78 2ebpA11 VAL 14 HB -0.03 -0.08 0.26 -0.04 2.12 2.23 2ebpA11 VAL 14 HG13 -0.07 -0.03 -0.64 -0.04 0.97 0.19 2ebpA11 VAL 14 HG23 -0.08 0.02 0.06 -0.04 0.95 0.92 2ebpA11 HIS 15 H -0.30 0.33 0.37 -0.55 8.41 8.26 2ebpA11 HIS 15 HA 0.03 0.10 0.75 -0.75 4.63 4.76 2ebpA11 HIS 15 HB2 0.04 -0.03 0.04 -0.04 3.26 3.27 2ebpA11 HIS 15 HB3 0.05 0.01 0.02 -0.04 3.20 3.23 2ebpA11 HIS 15 HD2 0.08 -0.11 -0.39 -0.04 6.97 6.50 2ebpA11 HIS 15 HE1 0.06 0.17 0.07 -0.04 7.75 8.00 2ebpA11 THR 16 H -0.44 0.31 0.08 -0.55 8.28 7.68 2ebpA11 THR 16 HA 0.02 0.14 0.91 -0.75 4.39 4.71 2ebpA11 THR 16 HB 0.05 -0.01 0.14 -0.04 4.32 4.47 2ebpA11 THR 16 HG23 0.07 0.00 -0.13 -0.04 1.22 1.12 2ebpA11 ASP 17 H -0.02 0.14 0.02 -0.55 8.40 8.00 2ebpA11 ASP 17 HA -0.04 0.07 0.21 -0.75 4.63 4.12 2ebpA11 ASP 17 HB2 -0.05 0.09 0.01 -0.04 2.71 2.72 2ebpA11 ASP 17 HB3 -0.03 -0.29 0.15 -0.04 2.70 2.49 2ebpA11 PHE 18 H 0.01 0.50 0.26 -0.55 8.34 8.55 2ebpA11 PHE 18 HA -0.25 0.12 0.93 -0.75 4.62 4.66 2ebpA11 PHE 18 HB2 -0.84 0.03 -0.07 -0.04 3.15 2.22 2ebpA11 PHE 18 HB3 -0.33 -0.04 0.16 -0.04 3.06 2.82 2ebpA11 PHE 18 HD2 -0.32 0.01 -0.00 -0.04 7.28 6.93 2ebpA11 PHE 18 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.27 2ebpA11 PHE 18 HZ -0.01 -0.06 -0.06 -0.04 7.32 7.15 2ebpA11 THR 19 H -0.48 0.16 0.07 -0.55 8.28 7.48 2ebpA11 THR 19 HA -0.27 0.19 0.90 -0.75 4.39 4.45 2ebpA11 THR 19 HB -0.24 -0.05 0.16 -0.04 4.32 4.15 2ebpA11 THR 19 HG23 -0.14 0.05 -0.07 -0.04 1.22 1.02 2ebpA11 PRO 20 HA -0.34 -0.02 0.39 -0.51 4.44 3.95 2ebpA11 PRO 20 HB2 0.05 0.14 0.06 -0.04 2.28 2.49 2ebpA11 PRO 20 HB3 0.29 -0.08 0.04 -0.04 2.02 2.23 2ebpA11 PRO 20 HG2 -0.01 0.09 -0.07 -0.04 2.03 2.00 2ebpA11 PRO 20 HG3 0.13 0.19 -0.27 -0.04 2.03 2.04 2ebpA11 PRO 20 HD2 -0.12 0.02 0.24 -0.04 3.68 3.79 2ebpA11 PRO 20 HD3 -0.05 0.26 0.15 -0.04 3.65 3.98 2ebpA11 SER 21 H 0.00 0.01 0.17 -0.55 8.46 8.09 2ebpA11 SER 21 HA -0.04 0.17 0.49 -0.75 4.49 4.35 2ebpA11 SER 21 HB2 0.07 -0.06 0.19 -0.04 3.95 4.10 2ebpA11 SER 21 HB3 0.10 -0.11 0.13 -0.04 3.93 4.01 2ebpA11 PRO 22 HA -0.10 0.18 0.36 -0.51 4.44 4.38 2ebpA11 PRO 22 HB2 -0.32 0.03 0.00 -0.04 2.28 1.95 2ebpA11 PRO 22 HB3 -0.15 0.05 0.10 -0.04 2.02 1.98 2ebpA11 PRO 22 HG2 -0.39 -0.01 0.04 -0.04 2.03 1.63 2ebpA11 PRO 22 HG3 -0.16 0.05 0.07 -0.04 2.03 1.96 2ebpA11 PRO 22 HD2 -0.01 0.01 0.24 -0.04 3.68 3.89 2ebpA11 PRO 22 HD3 -0.07 0.22 0.20 -0.04 3.65 3.96 2ebpA11 TYR 23 H 0.04 -0.03 -0.36 -0.55 8.29 7.38 2ebpA11 TYR 23 HA 0.00 0.19 0.64 -0.75 4.56 4.64 2ebpA11 TYR 23 HB2 0.00 -0.06 0.05 -0.04 3.06 3.01 2ebpA11 TYR 23 HB3 0.01 0.01 -0.03 -0.04 2.98 2.92 2ebpA11 TYR 23 HD2 -0.00 0.00 0.01 -0.04 7.15 7.12 2ebpA11 TYR 23 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.80 2ebpA11 ASP 24 H 0.11 -0.03 -0.18 -0.55 8.40 7.76 2ebpA11 ASP 24 HA 0.08 0.01 0.60 -0.75 4.63 4.56 2ebpA11 ASP 24 HB2 0.09 -0.06 0.11 -0.04 2.71 2.80 2ebpA11 ASP 24 HB3 0.08 0.08 0.13 -0.04 2.70 2.95 2ebpA11 THR 25 H 0.06 0.07 0.20 -0.55 8.28 8.07 2ebpA11 THR 25 HA 0.04 0.29 0.66 -0.75 4.39 4.62 2ebpA11 THR 25 HB 0.04 -0.08 0.13 -0.04 4.32 4.37 2ebpA11 THR 25 HG23 0.04 0.01 -0.21 -0.04 1.22 1.01 2ebpA11 ASP 26 H 0.05 -0.01 0.09 -0.55 8.40 7.99 2ebpA11 ASP 26 HA 0.06 0.08 0.33 -0.75 4.63 4.34 2ebpA11 ASP 26 HB2 0.05 -0.05 0.04 -0.04 2.71 2.71 2ebpA11 ASP 26 HB3 0.05 0.02 0.03 -0.04 2.70 2.75 2ebpA11 SER 27 H 0.08 -0.07 -0.49 -0.55 8.46 7.44 2ebpA11 SER 27 HA 0.10 0.10 0.58 -0.75 4.49 4.52 2ebpA11 SER 27 HB2 0.13 -0.03 0.01 -0.04 3.95 4.03 2ebpA11 SER 27 HB3 0.23 0.10 -0.01 -0.04 3.93 4.20 2ebpA11 LEU 28 H 0.14 0.33 0.38 -0.55 8.37 8.67 2ebpA11 LEU 28 HA 0.08 0.15 0.51 -0.75 4.35 4.35 2ebpA11 LEU 28 HB2 0.15 -0.07 -0.06 -0.04 1.64 1.61 2ebpA11 LEU 28 HB3 0.08 0.05 0.04 -0.04 1.64 1.76 2ebpA11 LEU 28 HG 0.14 -0.10 0.19 -0.04 1.64 1.83 2ebpA11 LEU 28 HD13 0.24 -0.02 -0.12 -0.04 0.93 1.00 2ebpA11 LEU 28 HD23 0.08 0.06 -0.15 -0.04 0.89 0.84 2ebpA11 LYS 29 H 0.05 0.13 0.14 -0.55 8.42 8.20 2ebpA11 LYS 29 HA 0.08 0.17 0.68 -0.75 4.32 4.50 2ebpA11 LYS 29 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 2ebpA11 LYS 29 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 2ebpA11 LYS 29 HG2 -0.02 -0.07 -0.28 -0.04 1.46 1.05 2ebpA11 LYS 29 HG3 -0.03 0.08 0.02 -0.04 1.46 1.49 2ebpA11 LYS 29 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2ebpA11 LYS 29 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.48 2ebpA11 LYS 29 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 2ebpA11 LYS 29 HE3 -0.04 0.07 0.00 -0.04 2.99 2.98 2ebpA11 LEU 30 H 0.13 0.52 0.32 -0.55 8.37 8.79 2ebpA11 LEU 30 HA -0.01 0.12 0.83 -0.75 4.35 4.54 2ebpA11 LEU 30 HB2 0.06 -0.08 0.22 -0.04 1.64 1.80 2ebpA11 LEU 30 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.53 2ebpA11 LEU 30 HG 0.14 0.23 0.01 -0.04 1.64 1.97 2ebpA11 LEU 30 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 2ebpA11 LEU 30 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2ebpA11 LYS 31 H -0.03 0.22 0.09 -0.55 8.42 8.15 2ebpA11 LYS 31 HA -0.03 0.11 0.87 -0.75 4.32 4.52 2ebpA11 LYS 31 HB2 -0.02 0.03 -0.21 -0.04 1.87 1.63 2ebpA11 LYS 31 HB3 -0.02 0.02 -0.14 -0.04 1.79 1.61 2ebpA11 LYS 31 HG2 -0.02 0.14 -0.19 -0.04 1.46 1.34 2ebpA11 LYS 31 HG3 -0.02 -0.11 0.03 -0.04 1.46 1.32 2ebpA11 LYS 31 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2ebpA11 LYS 31 HD3 -0.03 0.00 -0.10 -0.04 1.68 1.52 2ebpA11 LYS 31 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2ebpA11 LYS 31 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2ebpA11 LYS 32 H -0.02 0.11 0.02 -0.55 8.42 7.98 2ebpA11 LYS 32 HA -0.01 0.10 0.16 -0.75 4.32 3.82 2ebpA11 LYS 32 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.82 2ebpA11 LYS 32 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 2ebpA11 LYS 32 HG2 0.02 0.05 -0.15 -0.04 1.46 1.33 2ebpA11 LYS 32 HG3 0.03 0.12 -0.03 -0.04 1.46 1.54 2ebpA11 LYS 32 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2ebpA11 LYS 32 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2ebpA11 LYS 32 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 2ebpA11 LYS 32 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2ebpA11 GLY 33 H -0.00 0.44 0.33 -0.55 8.43 8.66 2ebpA11 GLY 33 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2ebpA11 GLY 33 HA3 -0.00 0.13 0.73 -0.51 4.01 4.36 2ebpA11 ASP 34 H -0.02 0.06 0.24 -0.55 8.40 8.13 2ebpA11 ASP 34 HA -0.03 0.17 0.97 -0.75 4.63 4.98 2ebpA11 ASP 34 HB2 -0.05 -0.03 0.19 -0.04 2.71 2.77 2ebpA11 ASP 34 HB3 -0.05 0.03 -0.02 -0.04 2.70 2.61 2ebpA11 ILE 35 H -0.05 0.18 0.14 -0.55 8.25 7.98 2ebpA11 ILE 35 HA -0.06 0.28 0.80 -0.75 4.18 4.44 2ebpA11 ILE 35 HB -0.06 -0.00 0.17 -0.04 1.89 1.95 2ebpA11 ILE 35 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 2ebpA11 ILE 35 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.15 2ebpA11 ILE 35 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 2ebpA11 ILE 35 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 2ebpA11 ILE 36 H -0.12 0.39 0.32 -0.55 8.25 8.29 2ebpA11 ILE 36 HA -0.13 0.22 0.91 -0.75 4.18 4.42 2ebpA11 ILE 36 HB -0.43 -0.04 0.01 -0.04 1.89 1.39 2ebpA11 ILE 36 HG12 -0.16 0.03 -0.23 -0.04 1.49 1.09 2ebpA11 ILE 36 HG13 -0.18 0.00 -0.49 -0.04 1.21 0.51 2ebpA11 ILE 36 HG23 -0.21 0.01 -0.40 -0.04 0.93 0.30 2ebpA11 ILE 36 HD13 -0.42 0.01 -0.16 -0.04 0.88 0.27 2ebpA11 ASP 37 H -0.16 0.34 0.13 -0.55 8.40 8.16 2ebpA11 ASP 37 HA -0.20 0.13 0.63 -0.75 4.63 4.44 2ebpA11 ASP 37 HB2 -0.45 0.03 0.26 -0.04 2.71 2.51 2ebpA11 ASP 37 HB3 -1.06 0.02 0.03 -0.04 2.70 1.65 2ebpA11 ILE 38 H 0.01 0.63 0.38 -0.55 8.25 8.73 2ebpA11 ILE 38 HA 0.22 0.20 0.64 -0.75 4.18 4.49 2ebpA11 ILE 38 HB 0.01 -0.18 0.10 -0.04 1.89 1.78 2ebpA11 ILE 38 HG12 0.40 0.01 -0.22 -0.04 1.49 1.65 2ebpA11 ILE 38 HG13 0.08 0.04 -0.26 -0.04 1.21 1.03 2ebpA11 ILE 38 HG23 -0.07 0.02 -0.18 -0.04 0.93 0.66 2ebpA11 ILE 38 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.60 2ebpA11 ILE 39 H 0.18 0.56 0.37 -0.55 8.25 8.81 2ebpA11 ILE 39 HA 0.15 0.10 0.86 -0.75 4.18 4.53 2ebpA11 ILE 39 HB 0.11 -0.04 0.08 -0.04 1.89 2.00 2ebpA11 ILE 39 HG12 0.24 0.03 -0.04 -0.04 1.49 1.67 2ebpA11 ILE 39 HG13 0.28 0.04 -0.06 -0.04 1.21 1.43 2ebpA11 ILE 39 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2ebpA11 ILE 39 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.89 2ebpA11 SER 40 H 0.08 0.20 0.21 -0.55 8.46 8.40 2ebpA11 SER 40 HA -0.01 0.20 0.88 -0.75 4.49 4.80 2ebpA11 SER 40 HB2 0.02 0.06 -0.10 -0.04 3.95 3.88 2ebpA11 SER 40 HB3 0.04 -0.04 0.08 -0.04 3.93 3.97 2ebpA11 LYS 41 H -0.07 0.21 0.04 -0.55 8.42 8.05 2ebpA11 LYS 41 HA -0.03 0.19 0.98 -0.75 4.32 4.71 2ebpA11 LYS 41 HB2 -0.29 -0.04 0.07 -0.04 1.87 1.57 2ebpA11 LYS 41 HB3 -0.44 0.12 -0.00 -0.04 1.79 1.42 2ebpA11 LYS 41 HG2 -1.84 0.03 -0.02 -0.04 1.46 -0.42 2ebpA11 LYS 41 HG3 -0.41 -0.07 -0.31 -0.04 1.46 0.63 2ebpA11 LYS 41 HD2 -0.82 -0.04 -0.11 -0.04 1.69 0.68 2ebpA11 LYS 41 HD3 -0.49 -0.00 -0.10 -0.04 1.68 1.04 2ebpA11 LYS 41 HE2 -2.46 0.04 -0.05 -0.04 2.99 0.48 2ebpA11 LYS 41 HE3 -1.18 -0.02 -0.05 -0.04 2.99 1.69 2ebpA11 PRO 42 HA 0.03 0.06 0.39 -0.51 4.44 4.41 2ebpA11 PRO 42 HB2 0.05 -0.24 0.01 -0.04 2.28 2.05 2ebpA11 PRO 42 HB3 0.04 -0.00 0.06 -0.04 2.02 2.07 2ebpA11 PRO 42 HG2 0.14 0.25 -0.53 -0.04 2.03 1.84 2ebpA11 PRO 42 HG3 0.08 -0.02 -0.08 -0.04 2.03 1.97 2ebpA11 PRO 42 HD2 0.32 0.09 0.05 -0.04 3.68 4.10 2ebpA11 PRO 42 HD3 0.09 0.06 -0.05 -0.04 3.65 3.70 2ebpA11 PRO 43 HA 0.02 0.14 0.44 -0.51 4.44 4.53 2ebpA11 PRO 43 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 2ebpA11 PRO 43 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2ebpA11 PRO 43 HG2 0.01 -0.13 0.18 -0.04 2.03 2.04 2ebpA11 PRO 43 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2ebpA11 PRO 43 HD2 0.02 0.03 0.23 -0.04 3.68 3.93 2ebpA11 PRO 43 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2ebpA11 MET 44 H 0.02 -0.05 0.06 -0.55 8.47 7.95 2ebpA11 MET 44 HA -0.02 0.24 0.90 -0.75 4.52 4.89 2ebpA11 MET 44 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 2ebpA11 MET 44 HB3 0.00 -0.01 -0.01 -0.04 2.03 1.97 2ebpA11 MET 44 HG2 0.01 -0.08 0.09 -0.04 2.63 2.61 2ebpA11 MET 44 HG3 0.01 0.05 -0.22 -0.04 2.56 2.36 2ebpA11 MET 44 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 2ebpA11 GLY 45 H 0.02 -0.14 0.03 -0.55 8.43 7.80 2ebpA11 GLY 45 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2ebpA11 GLY 45 HA3 0.03 0.02 0.32 -0.51 4.01 3.86 2ebpA11 THR 46 H 0.01 0.01 0.10 -0.55 8.28 7.85 2ebpA11 THR 46 HA -0.10 0.13 0.50 -0.75 4.39 4.17 2ebpA11 THR 46 HB -0.06 0.01 -0.04 -0.04 4.32 4.19 2ebpA11 THR 46 HG23 -0.22 0.00 -0.09 -0.04 1.22 0.87 2ebpA11 TRP 47 H -0.31 0.20 0.19 -0.55 7.97 7.50 2ebpA11 TRP 47 HA -0.18 0.23 0.88 -0.75 4.62 4.79 2ebpA11 TRP 47 HB2 -1.09 0.06 0.08 -0.04 3.23 2.24 2ebpA11 TRP 47 HB3 -0.28 0.01 0.00 -0.04 3.23 2.93 2ebpA11 TRP 47 HD1 -0.12 0.12 -0.36 -0.04 7.22 6.81 2ebpA11 TRP 47 HE1 -0.21 0.17 -0.10 -0.04 10.20 10.03 2ebpA11 TRP 47 HE3 0.35 -0.00 -0.10 -0.04 7.59 7.80 2ebpA11 TRP 47 HZ2 -0.20 0.04 -0.02 -0.04 7.44 7.22 2ebpA11 TRP 47 HZ3 0.21 -0.11 -0.01 -0.04 7.13 7.18 2ebpA11 TRP 47 HH2 0.04 0.01 0.02 -0.04 7.19 7.21 2ebpA11 MET 48 H 0.10 0.54 0.38 -0.55 8.47 8.94 2ebpA11 MET 48 HA 0.16 0.25 1.05 -0.75 4.52 5.22 2ebpA11 MET 48 HB2 0.08 0.06 0.08 -0.04 2.15 2.33 2ebpA11 MET 48 HB3 0.09 -0.07 0.23 -0.04 2.03 2.25 2ebpA11 MET 48 HG2 0.14 -0.14 -0.19 -0.04 2.63 2.40 2ebpA11 MET 48 HG3 0.13 0.20 0.16 -0.04 2.56 3.01 2ebpA11 MET 48 HE3 0.06 0.02 -0.03 -0.04 2.10 2.10 2ebpA11 GLY 49 H 0.31 0.26 0.18 -0.55 8.43 8.64 2ebpA11 GLY 49 HA2 0.22 0.09 0.75 -0.51 4.01 4.56 2ebpA11 GLY 49 HA3 0.28 0.04 0.07 -0.51 4.01 3.89 2ebpA11 LEU 50 H 0.11 0.43 0.21 -0.55 8.37 8.58 2ebpA11 LEU 50 HA 0.08 0.10 0.59 -0.75 4.35 4.37 2ebpA11 LEU 50 HB2 0.17 0.03 0.07 -0.04 1.64 1.87 2ebpA11 LEU 50 HB3 0.08 -0.01 0.17 -0.04 1.64 1.84 2ebpA11 LEU 50 HG 0.06 -0.12 -0.23 -0.04 1.64 1.31 2ebpA11 LEU 50 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 2ebpA11 LEU 50 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 2ebpA11 LEU 51 H 0.04 0.56 0.03 -0.55 8.37 8.46 2ebpA11 LEU 51 HA -0.03 0.13 0.97 -0.75 4.35 4.66 2ebpA11 LEU 51 HB2 -0.05 -0.04 -0.16 -0.04 1.64 1.35 2ebpA11 LEU 51 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 2ebpA11 LEU 51 HG -0.01 0.02 -0.27 -0.04 1.64 1.34 2ebpA11 LEU 51 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 2ebpA11 LEU 51 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2ebpA11 ASN 52 H -0.02 0.19 0.14 -0.55 8.53 8.29 2ebpA11 ASN 52 HA -0.00 0.03 0.34 -0.75 4.76 4.37 2ebpA11 ASN 52 HB2 0.00 0.16 -0.22 -0.04 2.88 2.79 2ebpA11 ASN 52 HB3 0.00 0.03 0.21 -0.04 2.79 2.99 2ebpA11 ASN 52 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.99 2ebpA11 ASN 52 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 2ebpA11 ASN 53 H 0.01 0.03 -0.24 -0.55 8.53 7.79 2ebpA11 ASN 53 HA 0.03 -0.03 0.20 -0.75 4.76 4.20 2ebpA11 ASN 53 HB2 0.01 0.23 -0.14 -0.04 2.88 2.94 2ebpA11 ASN 53 HB3 0.02 -0.00 0.20 -0.04 2.79 2.97 2ebpA11 ASN 53 HD21 0.01 0.06 -0.09 -0.04 7.03 6.97 2ebpA11 ASN 53 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 2ebpA11 LYS 54 H 0.03 0.05 -0.63 -0.55 8.42 7.31 2ebpA11 LYS 54 HA 0.04 0.07 0.71 -0.75 4.32 4.39 2ebpA11 LYS 54 HB2 0.02 0.10 -0.17 -0.04 1.87 1.78 2ebpA11 LYS 54 HB3 0.03 0.11 0.13 -0.04 1.79 2.02 2ebpA11 LYS 54 HG2 0.05 0.01 -0.28 -0.04 1.46 1.19 2ebpA11 LYS 54 HG3 0.03 -0.02 0.01 -0.04 1.46 1.45 2ebpA11 LYS 54 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2ebpA11 LYS 54 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.58 2ebpA11 LYS 54 HE2 0.04 0.07 -0.11 -0.04 2.99 2.95 2ebpA11 LYS 54 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 2ebpA11 VAL 55 H 0.06 0.17 0.09 -0.55 8.24 8.00 2ebpA11 VAL 55 HA 0.10 0.33 0.97 -0.75 4.13 4.78 2ebpA11 VAL 55 HB 0.09 -0.10 -0.05 -0.04 2.12 2.01 2ebpA11 VAL 55 HG13 0.06 0.01 0.02 -0.04 0.97 1.02 2ebpA11 VAL 55 HG23 0.12 0.03 -0.17 -0.04 0.95 0.88 2ebpA11 GLY 56 H 0.15 0.20 0.20 -0.55 8.43 8.42 2ebpA11 GLY 56 HA2 0.08 0.08 0.66 -0.51 4.01 4.31 2ebpA11 GLY 56 HA3 0.10 0.25 0.47 -0.51 4.01 4.31 2ebpA11 THR 57 H 0.12 0.50 0.35 -0.55 8.28 8.70 2ebpA11 THR 57 HA 0.06 0.32 0.96 -0.75 4.39 4.98 2ebpA11 THR 57 HB -0.01 -0.04 -0.06 -0.04 4.32 4.16 2ebpA11 THR 57 HG23 0.04 0.00 -0.26 -0.04 1.22 0.96 2ebpA11 PHE 58 H -0.26 0.69 0.28 -0.55 8.34 8.50 2ebpA11 PHE 58 HA -0.04 0.11 0.88 -0.75 4.62 4.82 2ebpA11 PHE 58 HB2 0.02 0.01 -0.00 -0.04 3.15 3.14 2ebpA11 PHE 58 HB3 0.05 0.02 -0.19 -0.04 3.06 2.90 2ebpA11 PHE 58 HD2 0.11 0.12 -0.23 -0.04 7.28 7.24 2ebpA11 PHE 58 HE2 0.37 -0.05 -0.47 -0.04 7.38 7.18 2ebpA11 PHE 58 HZ 0.30 0.00 -0.28 -0.04 7.32 7.31 2ebpA11 LYS 59 H -0.06 0.15 0.13 -0.55 8.42 8.08 2ebpA11 LYS 59 HA -0.35 0.09 0.46 -0.75 4.32 3.77 2ebpA11 LYS 59 HB2 -0.11 0.02 0.07 -0.04 1.87 1.81 2ebpA11 LYS 59 HB3 -0.58 -0.13 0.16 -0.04 1.79 1.20 2ebpA11 LYS 59 HG2 -0.26 0.02 0.04 -0.04 1.46 1.22 2ebpA11 LYS 59 HG3 -0.28 0.06 0.07 -0.04 1.46 1.27 2ebpA11 LYS 59 HD2 -0.14 0.04 0.00 -0.04 1.69 1.56 2ebpA11 LYS 59 HD3 -0.44 -0.04 0.04 -0.04 1.68 1.20 2ebpA11 LYS 59 HE2 -0.17 0.03 0.00 -0.04 2.99 2.81 2ebpA11 LYS 59 HE3 -0.18 -0.00 -0.00 -0.04 2.99 2.76 2ebpA11 PHE 60 H -1.22 0.14 0.23 -0.55 8.34 6.94 2ebpA11 PHE 60 HA -0.25 0.20 0.80 -0.75 4.62 4.61 2ebpA11 PHE 60 HB2 -0.72 0.06 0.05 -0.04 3.15 2.50 2ebpA11 PHE 60 HB3 -2.40 0.06 0.06 -0.04 3.06 0.74 2ebpA11 PHE 60 HD2 -0.65 0.00 -0.02 -0.04 7.28 6.58 2ebpA11 PHE 60 HE2 -0.26 0.05 -0.00 -0.04 7.38 7.12 2ebpA11 PHE 60 HZ -0.19 0.03 0.02 -0.04 7.32 7.14 2ebpA11 ILE 61 H -0.89 -0.03 0.11 -0.55 8.25 6.90 2ebpA11 ILE 61 HA -0.10 0.20 0.51 -0.75 4.18 4.03 2ebpA11 ILE 61 HB -0.35 0.06 0.10 -0.04 1.89 1.67 2ebpA11 ILE 61 HG12 -0.83 -0.14 0.09 -0.04 1.49 0.57 2ebpA11 ILE 61 HG13 -1.10 0.06 -0.21 -0.04 1.21 -0.09 2ebpA11 ILE 61 HG23 -0.46 -0.00 0.05 -0.04 0.93 0.48 2ebpA11 ILE 61 HD13 -0.59 0.02 -0.02 -0.04 0.88 0.25 2ebpA11 TYR 62 H -0.16 -0.09 -0.54 -0.55 8.29 6.94 2ebpA11 TYR 62 HA -0.12 0.21 0.75 -0.75 4.56 4.64 2ebpA11 TYR 62 HB2 -0.19 -0.06 -0.06 -0.04 3.06 2.71 2ebpA11 TYR 62 HB3 -0.18 0.13 -0.00 -0.04 2.98 2.88 2ebpA11 TYR 62 HD2 -0.26 -0.02 -0.02 -0.04 7.15 6.81 2ebpA11 TYR 62 HE2 -0.17 0.00 -0.05 -0.04 6.85 6.60 2ebpA11 VAL 63 H 0.13 -0.00 -0.34 -0.55 8.24 7.48 2ebpA11 VAL 63 HA -0.01 0.04 0.84 -0.75 4.13 4.25 2ebpA11 VAL 63 HB 0.14 -0.15 -0.16 -0.04 2.12 1.91 2ebpA11 VAL 63 HG13 0.03 0.03 -0.26 -0.04 0.97 0.72 2ebpA11 VAL 63 HG23 0.50 -0.00 -0.07 -0.04 0.95 1.33 2ebpA11 ASP 64 H 0.23 0.11 -0.06 -0.55 8.40 8.12 2ebpA11 ASP 64 HA 0.26 0.23 0.90 -0.75 4.63 5.27 2ebpA11 ASP 64 HB2 0.20 0.11 0.13 -0.04 2.71 3.11 2ebpA11 ASP 64 HB3 0.12 -0.00 -0.00 -0.04 2.70 2.78 2ebpA11 VAL 65 H 0.40 0.20 0.08 -0.55 8.24 8.37 2ebpA11 VAL 65 HA 0.16 0.21 0.76 -0.75 4.13 4.51 2ebpA11 VAL 65 HB 0.24 -0.04 0.09 -0.04 2.12 2.38 2ebpA11 VAL 65 HG13 0.22 -0.01 0.08 -0.04 0.97 1.22 2ebpA11 VAL 65 HG23 -0.17 0.05 -0.06 -0.04 0.95 0.74 2ebpA11 LEU 66 H 0.05 0.45 0.22 -0.55 8.37 8.54 2ebpA11 LEU 66 HA 0.04 0.10 0.63 -0.75 4.35 4.36 2ebpA11 LEU 66 HB2 0.01 -0.11 -0.00 -0.04 1.64 1.50 2ebpA11 LEU 66 HB3 0.02 0.05 0.03 -0.04 1.64 1.69 2ebpA11 LEU 66 HG 0.04 0.03 -0.05 -0.04 1.64 1.63 2ebpA11 LEU 66 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.77 2ebpA11 LEU 66 HD23 0.04 0.02 -0.04 -0.04 0.89 0.86 2ebpA11 SER 67 H 0.01 0.13 0.18 -0.55 8.46 8.24 2ebpA11 SER 67 HA -0.01 0.18 0.83 -0.75 4.49 4.73 2ebpA11 SER 67 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 2ebpA11 SER 67 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2ebpA11 SER 68 H -0.01 0.25 0.19 -0.55 8.46 8.35 2ebpA11 SER 68 HA 0.00 0.10 0.93 -0.75 4.49 4.77 2ebpA11 SER 68 HB2 0.00 -0.07 -0.00 -0.04 3.95 3.84 2ebpA11 SER 68 HB3 0.00 0.02 -0.02 -0.04 3.93 3.88 2ebpA11 GLY 69 H 0.00 0.11 0.13 -0.55 8.43 8.12 2ebpA11 GLY 69 HA2 -0.00 0.27 0.98 -0.51 4.01 4.75 2ebpA11 GLY 69 HA3 0.00 0.08 0.34 -0.51 4.01 3.91 2ebpA11 PRO 70 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2ebpA11 PRO 70 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 2ebpA11 PRO 70 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2ebpA11 PRO 70 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 2ebpA11 PRO 70 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 2ebpA11 PRO 70 HD2 0.00 -0.06 0.27 -0.04 3.68 3.85 2ebpA11 PRO 70 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 2ebpA11 SER 71 H 0.00 -0.05 -0.48 -0.55 8.46 7.39 2ebpA11 SER 71 HA 0.01 0.06 0.25 -0.75 4.49 4.05 2ebpA11 SER 71 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2ebpA11 SER 71 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.80 2ebpA11 SER 72 H 0.00 0.11 -0.37 -0.55 8.46 7.66 2ebpA11 SER 72 HA 0.01 0.10 0.50 -0.75 4.49 4.34 2ebpA11 SER 72 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2ebpA11 SER 72 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 2ebpA11 GLY 73 H 0.00 0.00 -0.15 -0.55 8.43 7.74 2ebpA11 GLY 73 HA2 0.00 0.10 0.14 -0.51 4.01 3.74 2ebpA11 GLY 73 HA3 0.00 0.21 0.66 -0.51 4.01 4.37