============================================================================= 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 6.659 -6.506 8.117 -99.200 -91.000 HIS 15 0.900 -5.088 1.810 -6.454 -99.200 -91.000 PHE 18 1.000 1.176 11.153 -3.241 -99.200 -91.000 TYR 23 0.840 12.282 21.234 -0.665 -99.200 -91.000 TRP 47 1.040 -4.672 2.143 6.446 -99.200 -91.000 TRP6 47 1.020 -5.520 0.596 4.881 -99.200 -91.000 PHE 58 1.000 0.312 2.884 3.077 -99.200 -91.000 PHE 60 1.000 -8.222 5.274 3.194 -99.200 -91.000 TYR 62 0.840 -3.608 8.790 -4.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA19 GLY 1 HA2 -0.02 -0.14 0.18 -0.51 4.01 3.52 2ebpA19 GLY 1 HA3 -0.02 0.04 0.16 -0.51 4.01 3.68 2ebpA19 SER 2 H -0.02 0.09 0.07 -0.55 8.46 8.06 2ebpA19 SER 2 HA -0.01 0.11 0.36 -0.75 4.49 4.19 2ebpA19 SER 2 HB2 -0.01 -0.13 0.15 -0.04 3.95 3.92 2ebpA19 SER 2 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2ebpA19 SER 3 H -0.02 -0.03 -0.07 -0.55 8.46 7.79 2ebpA19 SER 3 HA -0.02 0.14 0.46 -0.75 4.49 4.31 2ebpA19 SER 3 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2ebpA19 SER 3 HB3 -0.02 -0.14 0.09 -0.04 3.93 3.82 2ebpA19 GLY 4 H -0.03 -0.07 -0.11 -0.55 8.43 7.67 2ebpA19 GLY 4 HA2 -0.05 -0.05 0.28 -0.51 4.01 3.68 2ebpA19 GLY 4 HA3 -0.05 0.22 0.27 -0.51 4.01 3.94 2ebpA19 SER 5 H -0.05 -0.08 -0.18 -0.55 8.46 7.60 2ebpA19 SER 5 HA -0.06 0.12 0.29 -0.75 4.49 4.09 2ebpA19 SER 5 HB2 -0.04 0.01 -0.01 -0.04 3.95 3.88 2ebpA19 SER 5 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 2ebpA19 SER 6 H -0.09 -0.06 -0.15 -0.55 8.46 7.61 2ebpA19 SER 6 HA -0.30 0.19 0.75 -0.75 4.49 4.38 2ebpA19 SER 6 HB2 -0.08 -0.01 -0.02 -0.04 3.95 3.80 2ebpA19 SER 6 HB3 -0.10 -0.07 0.08 -0.04 3.93 3.80 2ebpA19 GLY 7 H -0.42 0.02 0.04 -0.55 8.43 7.52 2ebpA19 GLY 7 HA2 -0.10 -0.06 0.36 -0.51 4.01 3.69 2ebpA19 GLY 7 HA3 -0.14 0.24 0.84 -0.51 4.01 4.43 2ebpA19 PHE 8 H 0.06 0.02 0.13 -0.55 8.34 8.00 2ebpA19 PHE 8 HA -0.01 0.24 0.83 -0.75 4.62 4.93 2ebpA19 PHE 8 HB2 -0.01 -0.08 0.04 -0.04 3.15 3.06 2ebpA19 PHE 8 HB3 -0.00 0.24 0.04 -0.04 3.06 3.29 2ebpA19 PHE 8 HD2 0.00 0.05 -0.07 -0.04 7.28 7.22 2ebpA19 PHE 8 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2ebpA19 PHE 8 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2ebpA19 CYS 9 H 0.10 0.34 0.24 -0.55 8.50 8.62 2ebpA19 CYS 9 HA -0.00 0.04 0.37 -0.75 4.58 4.22 2ebpA19 CYS 9 HB2 -0.03 0.03 -0.02 -0.04 2.97 2.91 2ebpA19 CYS 9 HB3 -0.09 -0.04 -0.08 -0.04 2.97 2.72 2ebpA19 GLY 10 H 0.04 0.26 0.04 -0.55 8.43 8.22 2ebpA19 GLY 10 HA2 0.02 0.13 0.42 -0.51 4.01 4.07 2ebpA19 GLY 10 HA3 -0.02 0.08 0.32 -0.51 4.01 3.89 2ebpA19 ARG 11 H 0.02 0.24 0.14 -0.55 8.46 8.31 2ebpA19 ARG 11 HA 0.00 0.24 0.97 -0.75 4.34 4.80 2ebpA19 ARG 11 HB2 0.02 0.00 0.00 -0.04 1.90 1.88 2ebpA19 ARG 11 HB3 0.01 -0.07 0.01 -0.04 1.80 1.70 2ebpA19 ARG 11 HG2 -0.07 -0.00 -0.13 -0.04 1.67 1.43 2ebpA19 ARG 11 HG3 -0.02 0.02 -0.27 -0.04 1.67 1.37 2ebpA19 ARG 11 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 2ebpA19 ARG 11 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2ebpA19 ALA 12 H 0.02 0.10 0.17 -0.55 8.40 8.15 2ebpA19 ALA 12 HA 0.16 0.24 0.84 -0.75 4.34 4.82 2ebpA19 ALA 12 HB3 0.27 0.03 -0.09 -0.04 1.41 1.59 2ebpA19 ARG 13 H 0.12 0.54 0.26 -0.55 8.46 8.83 2ebpA19 ARG 13 HA 0.04 0.14 0.67 -0.75 4.34 4.44 2ebpA19 ARG 13 HB2 0.06 -0.02 0.02 -0.04 1.90 1.91 2ebpA19 ARG 13 HB3 0.10 0.02 0.14 -0.04 1.80 2.01 2ebpA19 ARG 13 HG2 0.09 0.02 -0.31 -0.04 1.67 1.42 2ebpA19 ARG 13 HG3 0.05 -0.04 -0.12 -0.04 1.67 1.51 2ebpA19 ARG 13 HD2 0.05 0.01 -0.06 -0.04 3.22 3.17 2ebpA19 ARG 13 HD3 0.04 0.03 -0.08 -0.04 3.22 3.17 2ebpA19 VAL 14 H 0.02 0.63 0.31 -0.55 8.24 8.65 2ebpA19 VAL 14 HA 0.01 0.05 0.54 -0.75 4.13 3.98 2ebpA19 VAL 14 HB -0.01 0.07 0.38 -0.04 2.12 2.52 2ebpA19 VAL 14 HG13 -0.02 -0.06 -0.44 -0.04 0.97 0.41 2ebpA19 VAL 14 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 2ebpA19 HIS 15 H -0.08 0.34 0.37 -0.55 8.41 8.49 2ebpA19 HIS 15 HA 0.04 0.05 0.65 -0.75 4.63 4.61 2ebpA19 HIS 15 HB2 0.03 -0.02 0.01 -0.04 3.26 3.24 2ebpA19 HIS 15 HB3 0.04 -0.03 0.02 -0.04 3.20 3.18 2ebpA19 HIS 15 HD2 0.07 -0.07 -0.11 -0.04 6.97 6.81 2ebpA19 HIS 15 HE1 -0.06 0.13 0.06 -0.04 7.75 7.83 2ebpA19 THR 16 H -0.56 0.43 0.09 -0.55 8.28 7.70 2ebpA19 THR 16 HA 0.03 0.13 0.88 -0.75 4.39 4.67 2ebpA19 THR 16 HB -0.01 -0.02 0.20 -0.04 4.32 4.46 2ebpA19 THR 16 HG23 0.18 0.00 -0.12 -0.04 1.22 1.23 2ebpA19 ASP 17 H 0.04 0.16 -0.03 -0.55 8.40 8.03 2ebpA19 ASP 17 HA 0.04 -0.01 -0.05 -0.75 4.63 3.85 2ebpA19 ASP 17 HB2 0.01 0.10 -0.03 -0.04 2.71 2.75 2ebpA19 ASP 17 HB3 0.01 -0.25 0.10 -0.04 2.70 2.52 2ebpA19 PHE 18 H 0.09 0.30 0.10 -0.55 8.34 8.27 2ebpA19 PHE 18 HA -0.09 0.11 0.89 -0.75 4.62 4.78 2ebpA19 PHE 18 HB2 -0.41 0.06 -0.10 -0.04 3.15 2.66 2ebpA19 PHE 18 HB3 -0.23 -0.04 0.16 -0.04 3.06 2.91 2ebpA19 PHE 18 HD2 -0.30 0.05 -0.06 -0.04 7.28 6.94 2ebpA19 PHE 18 HE2 -0.14 -0.01 -0.08 -0.04 7.38 7.12 2ebpA19 PHE 18 HZ -0.11 -0.05 -0.07 -0.04 7.32 7.05 2ebpA19 THR 19 H -0.47 0.16 0.04 -0.55 8.28 7.46 2ebpA19 THR 19 HA -0.21 0.20 0.98 -0.75 4.39 4.61 2ebpA19 THR 19 HB -0.20 -0.05 0.16 -0.04 4.32 4.19 2ebpA19 THR 19 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.03 2ebpA19 PRO 20 HA -0.33 0.00 0.35 -0.51 4.44 3.95 2ebpA19 PRO 20 HB2 0.03 0.00 0.06 -0.04 2.28 2.33 2ebpA19 PRO 20 HB3 0.23 -0.06 0.02 -0.04 2.02 2.17 2ebpA19 PRO 20 HG2 -0.00 0.18 -0.20 -0.04 2.03 1.96 2ebpA19 PRO 20 HG3 0.14 0.05 -0.35 -0.04 2.03 1.84 2ebpA19 PRO 20 HD2 -0.08 0.06 0.12 -0.04 3.68 3.74 2ebpA19 PRO 20 HD3 0.01 0.20 -0.08 -0.04 3.65 3.74 2ebpA19 SER 21 H -0.02 -0.00 0.12 -0.55 8.46 8.01 2ebpA19 SER 21 HA -0.07 0.18 0.51 -0.75 4.49 4.35 2ebpA19 SER 21 HB2 0.04 -0.06 0.16 -0.04 3.95 4.05 2ebpA19 SER 21 HB3 0.05 -0.14 0.10 -0.04 3.93 3.90 2ebpA19 PRO 22 HA -0.12 0.18 0.40 -0.51 4.44 4.39 2ebpA19 PRO 22 HB2 -0.39 0.04 -0.03 -0.04 2.28 1.86 2ebpA19 PRO 22 HB3 -0.21 0.05 0.10 -0.04 2.02 1.92 2ebpA19 PRO 22 HG2 -0.89 -0.04 0.11 -0.04 2.03 1.16 2ebpA19 PRO 22 HG3 -0.32 0.06 0.09 -0.04 2.03 1.82 2ebpA19 PRO 22 HD2 -0.12 0.01 0.25 -0.04 3.68 3.78 2ebpA19 PRO 22 HD3 -0.14 0.21 0.21 -0.04 3.65 3.89 2ebpA19 TYR 23 H -0.23 0.03 -0.08 -0.55 8.29 7.46 2ebpA19 TYR 23 HA -0.00 0.12 0.43 -0.75 4.56 4.36 2ebpA19 TYR 23 HB2 -0.00 -0.07 0.05 -0.04 3.06 2.99 2ebpA19 TYR 23 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 2ebpA19 TYR 23 HD2 -0.00 0.01 0.02 -0.04 7.15 7.14 2ebpA19 TYR 23 HE2 -0.01 0.01 0.00 -0.04 6.85 6.82 2ebpA19 ASP 24 H 0.10 -0.08 -0.28 -0.55 8.40 7.59 2ebpA19 ASP 24 HA 0.07 -0.07 0.40 -0.75 4.63 4.28 2ebpA19 ASP 24 HB2 0.07 -0.07 0.09 -0.04 2.71 2.76 2ebpA19 ASP 24 HB3 0.05 0.18 0.04 -0.04 2.70 2.93 2ebpA19 THR 25 H 0.05 -0.09 0.24 -0.55 8.28 7.93 2ebpA19 THR 25 HA 0.03 0.34 0.87 -0.75 4.39 4.87 2ebpA19 THR 25 HB 0.03 0.02 0.03 -0.04 4.32 4.36 2ebpA19 THR 25 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 2ebpA19 ASP 26 H 0.04 -0.10 0.16 -0.55 8.40 7.96 2ebpA19 ASP 26 HA 0.05 0.10 0.42 -0.75 4.63 4.45 2ebpA19 ASP 26 HB2 0.04 -0.08 0.15 -0.04 2.71 2.79 2ebpA19 ASP 26 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2ebpA19 SER 27 H 0.06 -0.07 -0.23 -0.55 8.46 7.67 2ebpA19 SER 27 HA 0.07 0.24 0.60 -0.75 4.49 4.65 2ebpA19 SER 27 HB2 0.11 -0.09 0.01 -0.04 3.95 3.94 2ebpA19 SER 27 HB3 0.19 0.12 -0.05 -0.04 3.93 4.15 2ebpA19 LEU 28 H 0.08 0.21 0.18 -0.55 8.37 8.30 2ebpA19 LEU 28 HA 0.03 0.21 0.66 -0.75 4.35 4.50 2ebpA19 LEU 28 HB2 0.00 -0.06 -0.07 -0.04 1.64 1.47 2ebpA19 LEU 28 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 2ebpA19 LEU 28 HG 0.07 -0.00 -0.02 -0.04 1.64 1.64 2ebpA19 LEU 28 HD13 0.02 0.03 0.07 -0.04 0.93 1.02 2ebpA19 LEU 28 HD23 0.03 0.07 -0.29 -0.04 0.89 0.66 2ebpA19 LYS 29 H 0.01 0.15 0.09 -0.55 8.42 8.12 2ebpA19 LYS 29 HA 0.02 0.15 0.62 -0.75 4.32 4.36 2ebpA19 LYS 29 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 2ebpA19 LYS 29 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.83 2ebpA19 LYS 29 HG2 -0.03 -0.04 -0.20 -0.04 1.46 1.14 2ebpA19 LYS 29 HG3 -0.04 0.05 0.01 -0.04 1.46 1.44 2ebpA19 LYS 29 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 2ebpA19 LYS 29 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 2ebpA19 LYS 29 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2ebpA19 LYS 29 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2ebpA19 LEU 30 H 0.09 0.62 0.41 -0.55 8.37 8.95 2ebpA19 LEU 30 HA -0.02 0.09 0.68 -0.75 4.35 4.35 2ebpA19 LEU 30 HB2 0.10 -0.16 0.24 -0.04 1.64 1.77 2ebpA19 LEU 30 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 2ebpA19 LEU 30 HG 0.10 0.28 0.10 -0.04 1.64 2.07 2ebpA19 LEU 30 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.76 2ebpA19 LEU 30 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.57 2ebpA19 LYS 31 H -0.01 0.21 0.14 -0.55 8.42 8.20 2ebpA19 LYS 31 HA 0.00 0.12 0.82 -0.75 4.32 4.51 2ebpA19 LYS 31 HB2 -0.01 0.01 -0.10 -0.04 1.87 1.73 2ebpA19 LYS 31 HB3 -0.01 0.07 -0.17 -0.04 1.79 1.64 2ebpA19 LYS 31 HG2 -0.01 0.11 -0.37 -0.04 1.46 1.14 2ebpA19 LYS 31 HG3 -0.02 0.02 -0.16 -0.04 1.46 1.26 2ebpA19 LYS 31 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2ebpA19 LYS 31 HD3 -0.01 -0.10 0.04 -0.04 1.68 1.57 2ebpA19 LYS 31 HE2 -0.02 0.06 -0.08 -0.04 2.99 2.90 2ebpA19 LYS 31 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2ebpA19 LYS 32 H 0.01 0.12 0.05 -0.55 8.42 8.04 2ebpA19 LYS 32 HA 0.03 0.24 0.36 -0.75 4.32 4.19 2ebpA19 LYS 32 HB2 0.02 -0.08 0.14 -0.04 1.87 1.91 2ebpA19 LYS 32 HB3 0.02 -0.02 0.20 -0.04 1.79 1.95 2ebpA19 LYS 32 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 2ebpA19 LYS 32 HG3 0.05 0.25 0.12 -0.04 1.46 1.84 2ebpA19 LYS 32 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 2ebpA19 LYS 32 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 2ebpA19 LYS 32 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2ebpA19 LYS 32 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2ebpA19 GLY 33 H 0.03 0.74 0.44 -0.55 8.43 9.09 2ebpA19 GLY 33 HA2 0.03 -0.06 0.30 -0.51 4.01 3.76 2ebpA19 GLY 33 HA3 0.01 0.16 0.85 -0.51 4.01 4.53 2ebpA19 ASP 34 H 0.01 0.16 0.27 -0.55 8.40 8.29 2ebpA19 ASP 34 HA -0.02 0.14 0.88 -0.75 4.63 4.88 2ebpA19 ASP 34 HB2 -0.03 -0.00 0.14 -0.04 2.71 2.78 2ebpA19 ASP 34 HB3 -0.04 0.06 0.01 -0.04 2.70 2.68 2ebpA19 ILE 35 H -0.03 0.16 0.17 -0.55 8.25 8.00 2ebpA19 ILE 35 HA -0.03 0.38 0.85 -0.75 4.18 4.63 2ebpA19 ILE 35 HB -0.04 0.01 0.09 -0.04 1.89 1.91 2ebpA19 ILE 35 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 2ebpA19 ILE 35 HG13 0.00 -0.01 -0.17 -0.04 1.21 0.99 2ebpA19 ILE 35 HG23 -0.04 -0.06 -0.09 -0.04 0.93 0.69 2ebpA19 ILE 35 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 2ebpA19 ILE 36 H -0.08 0.28 0.27 -0.55 8.25 8.18 2ebpA19 ILE 36 HA -0.15 0.17 0.87 -0.75 4.18 4.32 2ebpA19 ILE 36 HB -0.38 -0.02 0.02 -0.04 1.89 1.46 2ebpA19 ILE 36 HG12 -0.20 0.04 -0.21 -0.04 1.49 1.07 2ebpA19 ILE 36 HG13 -0.18 -0.04 -0.58 -0.04 1.21 0.38 2ebpA19 ILE 36 HG23 -0.28 0.02 -0.40 -0.04 0.93 0.24 2ebpA19 ILE 36 HD13 -0.46 0.00 -0.14 -0.04 0.88 0.24 2ebpA19 ASP 37 H -0.20 0.33 0.07 -0.55 8.40 8.06 2ebpA19 ASP 37 HA -0.23 0.06 0.49 -0.75 4.63 4.20 2ebpA19 ASP 37 HB2 -0.48 0.18 0.30 -0.04 2.71 2.67 2ebpA19 ASP 37 HB3 -1.21 0.03 0.05 -0.04 2.70 1.53 2ebpA19 ILE 38 H -0.00 0.53 0.49 -0.55 8.25 8.72 2ebpA19 ILE 38 HA 0.17 0.09 0.56 -0.75 4.18 4.25 2ebpA19 ILE 38 HB 0.02 -0.06 0.13 -0.04 1.89 1.93 2ebpA19 ILE 38 HG12 0.44 -0.01 -0.17 -0.04 1.49 1.72 2ebpA19 ILE 38 HG13 0.14 0.10 -0.07 -0.04 1.21 1.33 2ebpA19 ILE 38 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 2ebpA19 ILE 38 HD13 0.03 -0.02 -0.26 -0.04 0.88 0.58 2ebpA19 ILE 39 H 0.15 0.66 0.51 -0.55 8.25 9.03 2ebpA19 ILE 39 HA 0.19 0.11 0.87 -0.75 4.18 4.59 2ebpA19 ILE 39 HB 0.12 -0.03 0.07 -0.04 1.89 2.01 2ebpA19 ILE 39 HG12 0.30 0.05 -0.03 -0.04 1.49 1.76 2ebpA19 ILE 39 HG13 0.22 0.03 -0.03 -0.04 1.21 1.39 2ebpA19 ILE 39 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 2ebpA19 ILE 39 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.85 2ebpA19 SER 40 H 0.07 0.29 0.29 -0.55 8.46 8.56 2ebpA19 SER 40 HA -0.03 0.20 0.86 -0.75 4.49 4.76 2ebpA19 SER 40 HB2 0.04 -0.06 0.04 -0.04 3.95 3.92 2ebpA19 SER 40 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2ebpA19 LYS 41 H -0.11 0.21 0.05 -0.55 8.42 8.02 2ebpA19 LYS 41 HA -0.24 0.19 0.90 -0.75 4.32 4.43 2ebpA19 LYS 41 HB2 -0.39 -0.01 0.10 -0.04 1.87 1.52 2ebpA19 LYS 41 HB3 -0.87 0.05 0.03 -0.04 1.79 0.96 2ebpA19 LYS 41 HG2 -1.28 0.02 -0.06 -0.04 1.46 0.10 2ebpA19 LYS 41 HG3 -0.40 -0.10 -0.61 -0.04 1.46 0.31 2ebpA19 LYS 41 HD2 -0.58 -0.03 -0.16 -0.04 1.69 0.89 2ebpA19 LYS 41 HD3 -0.48 0.01 -0.12 -0.04 1.68 1.05 2ebpA19 LYS 41 HE2 -1.30 0.03 -0.04 -0.04 2.99 1.64 2ebpA19 LYS 41 HE3 -3.25 -0.02 -0.07 -0.04 2.99 -0.38 2ebpA19 PRO 42 HA 0.02 0.10 0.39 -0.51 4.44 4.44 2ebpA19 PRO 42 HB2 0.08 0.05 -0.11 -0.04 2.28 2.26 2ebpA19 PRO 42 HB3 0.05 0.01 0.03 -0.04 2.02 2.08 2ebpA19 PRO 42 HG2 0.21 -0.16 -0.26 -0.04 2.03 1.78 2ebpA19 PRO 42 HG3 0.12 0.05 -0.05 -0.04 2.03 2.11 2ebpA19 PRO 42 HD2 0.30 0.16 0.10 -0.04 3.68 4.19 2ebpA19 PRO 42 HD3 0.08 0.06 -0.03 -0.04 3.65 3.73 2ebpA19 PRO 43 HA 0.03 0.08 0.43 -0.51 4.44 4.47 2ebpA19 PRO 43 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 2ebpA19 PRO 43 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2ebpA19 PRO 43 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2ebpA19 PRO 43 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2ebpA19 PRO 43 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 2ebpA19 PRO 43 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2ebpA19 MET 44 H 0.09 0.31 0.27 -0.55 8.47 8.59 2ebpA19 MET 44 HA -0.07 -0.00 0.32 -0.75 4.52 4.02 2ebpA19 MET 44 HB2 0.01 0.20 -0.26 -0.04 2.15 2.06 2ebpA19 MET 44 HB3 -0.00 -0.04 0.27 -0.04 2.03 2.22 2ebpA19 MET 44 HG2 -0.09 -0.01 0.05 -0.04 2.63 2.54 2ebpA19 MET 44 HG3 -0.02 -0.01 -0.08 -0.04 2.56 2.41 2ebpA19 MET 44 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.04 2ebpA19 GLY 45 H 0.20 0.28 -0.20 -0.55 8.43 8.16 2ebpA19 GLY 45 HA2 0.10 0.15 0.72 -0.51 4.01 4.48 2ebpA19 GLY 45 HA3 0.11 0.03 0.12 -0.51 4.01 3.76 2ebpA19 THR 46 H 0.05 0.09 0.09 -0.55 8.28 7.96 2ebpA19 THR 46 HA -0.11 -0.01 0.39 -0.75 4.39 3.90 2ebpA19 THR 46 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 2ebpA19 THR 46 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.01 2ebpA19 TRP 47 H -0.31 0.40 0.35 -0.55 7.97 7.86 2ebpA19 TRP 47 HA -0.15 0.22 1.00 -0.75 4.62 4.94 2ebpA19 TRP 47 HB2 -1.13 0.02 0.07 -0.04 3.23 2.14 2ebpA19 TRP 47 HB3 -0.25 0.02 0.01 -0.04 3.23 2.97 2ebpA19 TRP 47 HD1 -0.06 0.15 -0.46 -0.04 7.22 6.80 2ebpA19 TRP 47 HE1 -0.12 -0.03 0.01 -0.04 10.20 10.03 2ebpA19 TRP 47 HE3 0.19 0.01 -0.12 -0.04 7.59 7.63 2ebpA19 TRP 47 HZ2 -0.19 -0.01 -0.01 -0.04 7.44 7.19 2ebpA19 TRP 47 HZ3 0.14 -0.04 -0.09 -0.04 7.13 7.10 2ebpA19 TRP 47 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.09 2ebpA19 MET 48 H 0.14 0.51 0.35 -0.55 8.47 8.92 2ebpA19 MET 48 HA 0.32 0.37 1.08 -0.75 4.52 5.53 2ebpA19 MET 48 HB2 0.11 -0.01 -0.06 -0.04 2.15 2.15 2ebpA19 MET 48 HB3 0.12 -0.10 0.15 -0.04 2.03 2.15 2ebpA19 MET 48 HG2 0.10 -0.03 -0.12 -0.04 2.63 2.53 2ebpA19 MET 48 HG3 0.16 0.03 -0.09 -0.04 2.56 2.61 2ebpA19 MET 48 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 2ebpA19 GLY 49 H 0.32 0.54 0.32 -0.55 8.43 9.06 2ebpA19 GLY 49 HA2 0.15 0.09 0.88 -0.51 4.01 4.62 2ebpA19 GLY 49 HA3 0.11 0.01 0.00 -0.51 4.01 3.62 2ebpA19 LEU 50 H -0.00 0.65 0.23 -0.55 8.37 8.70 2ebpA19 LEU 50 HA 0.02 0.16 0.65 -0.75 4.35 4.43 2ebpA19 LEU 50 HB2 0.09 0.03 0.01 -0.04 1.64 1.74 2ebpA19 LEU 50 HB3 -0.02 -0.00 0.18 -0.04 1.64 1.75 2ebpA19 LEU 50 HG -0.00 -0.12 -0.30 -0.04 1.64 1.17 2ebpA19 LEU 50 HD13 0.04 0.02 -0.30 -0.04 0.93 0.65 2ebpA19 LEU 50 HD23 0.11 0.02 -0.05 -0.04 0.89 0.92 2ebpA19 LEU 51 H -0.03 0.84 0.21 -0.55 8.37 8.85 2ebpA19 LEU 51 HA -0.08 0.08 1.02 -0.75 4.35 4.62 2ebpA19 LEU 51 HB2 -0.12 -0.05 -0.05 -0.04 1.64 1.38 2ebpA19 LEU 51 HB3 -0.08 0.11 0.08 -0.04 1.64 1.71 2ebpA19 LEU 51 HG -0.05 0.02 -0.34 -0.04 1.64 1.23 2ebpA19 LEU 51 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 2ebpA19 LEU 51 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.67 2ebpA19 ASN 52 H -0.05 0.16 0.16 -0.55 8.53 8.26 2ebpA19 ASN 52 HA -0.02 0.01 0.34 -0.75 4.76 4.34 2ebpA19 ASN 52 HB2 -0.02 0.20 -0.13 -0.04 2.88 2.88 2ebpA19 ASN 52 HB3 -0.02 0.02 0.20 -0.04 2.79 2.95 2ebpA19 ASN 52 HD21 -0.02 0.01 0.04 -0.04 7.03 7.01 2ebpA19 ASN 52 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2ebpA19 ASN 53 H -0.01 0.02 -0.23 -0.55 8.53 7.76 2ebpA19 ASN 53 HA 0.01 -0.03 0.19 -0.75 4.76 4.18 2ebpA19 ASN 53 HB2 0.00 0.24 -0.00 -0.04 2.88 3.08 2ebpA19 ASN 53 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 2ebpA19 ASN 53 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 2ebpA19 ASN 53 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2ebpA19 LYS 54 H -0.00 0.02 -0.57 -0.55 8.42 7.31 2ebpA19 LYS 54 HA 0.02 0.05 0.65 -0.75 4.32 4.28 2ebpA19 LYS 54 HB2 0.01 0.11 -0.21 -0.04 1.87 1.74 2ebpA19 LYS 54 HB3 0.00 0.10 0.09 -0.04 1.79 1.94 2ebpA19 LYS 54 HG2 0.02 0.02 -0.28 -0.04 1.46 1.17 2ebpA19 LYS 54 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 2ebpA19 LYS 54 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 2ebpA19 LYS 54 HD3 0.02 0.11 -0.06 -0.04 1.68 1.71 2ebpA19 LYS 54 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2ebpA19 LYS 54 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2ebpA19 VAL 55 H 0.04 0.17 0.09 -0.55 8.24 7.98 2ebpA19 VAL 55 HA 0.05 0.34 0.99 -0.75 4.13 4.75 2ebpA19 VAL 55 HB 0.07 -0.08 -0.06 -0.04 2.12 2.01 2ebpA19 VAL 55 HG13 0.05 0.00 0.07 -0.04 0.97 1.05 2ebpA19 VAL 55 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 2ebpA19 GLY 56 H 0.09 0.42 0.37 -0.55 8.43 8.77 2ebpA19 GLY 56 HA2 0.08 0.07 0.79 -0.51 4.01 4.44 2ebpA19 GLY 56 HA3 0.08 0.25 0.39 -0.51 4.01 4.22 2ebpA19 THR 57 H 0.09 0.37 0.18 -0.55 8.28 8.37 2ebpA19 THR 57 HA 0.15 0.20 0.71 -0.75 4.39 4.70 2ebpA19 THR 57 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 2ebpA19 THR 57 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 2ebpA19 PHE 58 H -0.09 0.50 0.32 -0.55 8.34 8.53 2ebpA19 PHE 58 HA -0.16 0.03 0.62 -0.75 4.62 4.35 2ebpA19 PHE 58 HB2 -0.09 -0.03 0.08 -0.04 3.15 3.07 2ebpA19 PHE 58 HB3 -0.02 0.08 -0.24 -0.04 3.06 2.84 2ebpA19 PHE 58 HD2 0.05 0.12 -0.08 -0.04 7.28 7.34 2ebpA19 PHE 58 HE2 0.25 -0.11 -0.46 -0.04 7.38 7.02 2ebpA19 PHE 58 HZ 0.34 -0.02 -0.26 -0.04 7.32 7.34 2ebpA19 LYS 59 H -0.20 0.14 0.14 -0.55 8.42 7.95 2ebpA19 LYS 59 HA -0.48 0.11 0.60 -0.75 4.32 3.80 2ebpA19 LYS 59 HB2 -0.14 0.04 0.07 -0.04 1.87 1.79 2ebpA19 LYS 59 HB3 -0.47 -0.14 0.12 -0.04 1.79 1.26 2ebpA19 LYS 59 HG2 -0.33 0.03 0.00 -0.04 1.46 1.11 2ebpA19 LYS 59 HG3 -0.34 0.02 0.01 -0.04 1.46 1.12 2ebpA19 LYS 59 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2ebpA19 LYS 59 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.41 2ebpA19 LYS 59 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.78 2ebpA19 LYS 59 HE3 -0.21 0.02 -0.02 -0.04 2.99 2.73 2ebpA19 PHE 60 H -1.36 0.11 0.18 -0.55 8.34 6.71 2ebpA19 PHE 60 HA -0.29 0.22 0.74 -0.75 4.62 4.54 2ebpA19 PHE 60 HB2 -0.68 0.07 -0.04 -0.04 3.15 2.46 2ebpA19 PHE 60 HB3 -2.11 0.09 0.02 -0.04 3.06 1.02 2ebpA19 PHE 60 HD2 -0.73 0.09 -0.04 -0.04 7.28 6.56 2ebpA19 PHE 60 HE2 -0.23 0.04 -0.12 -0.04 7.38 7.04 2ebpA19 PHE 60 HZ -0.15 0.06 -0.05 -0.04 7.32 7.14 2ebpA19 ILE 61 H -0.87 0.02 0.12 -0.55 8.25 6.97 2ebpA19 ILE 61 HA 0.04 0.13 0.37 -0.75 4.18 3.97 2ebpA19 ILE 61 HB -0.19 0.07 0.05 -0.04 1.89 1.78 2ebpA19 ILE 61 HG12 -0.51 -0.15 0.07 -0.04 1.49 0.86 2ebpA19 ILE 61 HG13 -0.38 0.07 -0.18 -0.04 1.21 0.68 2ebpA19 ILE 61 HG23 -0.16 0.01 0.07 -0.04 0.93 0.80 2ebpA19 ILE 61 HD13 -0.24 0.02 -0.03 -0.04 0.88 0.59 2ebpA19 TYR 62 H -0.01 -0.12 -0.76 -0.55 8.29 6.85 2ebpA19 TYR 62 HA -0.19 0.12 0.55 -0.75 4.56 4.29 2ebpA19 TYR 62 HB2 -0.18 -0.06 -0.09 -0.04 3.06 2.68 2ebpA19 TYR 62 HB3 -0.17 0.11 -0.04 -0.04 2.98 2.83 2ebpA19 TYR 62 HD2 -0.18 -0.01 -0.07 -0.04 7.15 6.85 2ebpA19 TYR 62 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.71 2ebpA19 VAL 63 H 0.16 0.18 -0.28 -0.55 8.24 7.75 2ebpA19 VAL 63 HA 0.13 0.00 0.94 -0.75 4.13 4.45 2ebpA19 VAL 63 HB 0.23 -0.12 -0.18 -0.04 2.12 2.01 2ebpA19 VAL 63 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 2ebpA19 VAL 63 HG23 0.44 0.08 -0.04 -0.04 0.95 1.39 2ebpA19 ASP 64 H 0.28 0.30 0.15 -0.55 8.40 8.58 2ebpA19 ASP 64 HA 0.16 0.20 0.95 -0.75 4.63 5.19 2ebpA19 ASP 64 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 2ebpA19 ASP 64 HB3 0.13 -0.04 0.14 -0.04 2.70 2.89 2ebpA19 VAL 65 H 0.20 0.18 0.11 -0.55 8.24 8.18 2ebpA19 VAL 65 HA 0.26 0.11 0.55 -0.75 4.13 4.30 2ebpA19 VAL 65 HB 0.16 -0.04 0.17 -0.04 2.12 2.37 2ebpA19 VAL 65 HG13 0.09 0.02 -0.10 -0.04 0.97 0.93 2ebpA19 VAL 65 HG23 0.50 -0.00 0.02 -0.04 0.95 1.43 2ebpA19 LEU 66 H 0.11 0.43 0.34 -0.55 8.37 8.70 2ebpA19 LEU 66 HA 0.06 0.10 0.65 -0.75 4.35 4.40 2ebpA19 LEU 66 HB2 0.05 -0.04 -0.09 -0.04 1.64 1.52 2ebpA19 LEU 66 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 2ebpA19 LEU 66 HG 0.09 0.04 0.01 -0.04 1.64 1.74 2ebpA19 LEU 66 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 2ebpA19 LEU 66 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 2ebpA19 SER 67 H 0.03 0.11 0.15 -0.55 8.46 8.20 2ebpA19 SER 67 HA 0.02 0.03 0.32 -0.75 4.49 4.11 2ebpA19 SER 67 HB2 0.02 -0.10 -0.10 -0.04 3.95 3.73 2ebpA19 SER 67 HB3 0.02 0.19 0.16 -0.04 3.93 4.26 2ebpA19 SER 68 H 0.03 -0.02 -0.15 -0.55 8.46 7.77 2ebpA19 SER 68 HA 0.02 0.07 0.41 -0.75 4.49 4.23 2ebpA19 SER 68 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 2ebpA19 SER 68 HB3 0.04 0.11 0.03 -0.04 3.93 4.07 2ebpA19 GLY 69 H 0.01 0.09 0.12 -0.55 8.43 8.10 2ebpA19 GLY 69 HA2 0.01 0.13 0.50 -0.51 4.01 4.13 2ebpA19 GLY 69 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2ebpA19 PRO 70 HA 0.00 -0.01 0.42 -0.51 4.44 4.34 2ebpA19 PRO 70 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2ebpA19 PRO 70 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2ebpA19 PRO 70 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2ebpA19 PRO 70 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2ebpA19 PRO 70 HD2 0.00 0.10 0.15 -0.04 3.68 3.89 2ebpA19 PRO 70 HD3 0.00 0.13 0.16 -0.04 3.65 3.89 2ebpA19 SER 71 H 0.01 0.32 0.25 -0.55 8.46 8.49 2ebpA19 SER 71 HA 0.01 0.09 0.29 -0.75 4.49 4.12 2ebpA19 SER 71 HB2 0.01 -0.11 0.12 -0.04 3.95 3.93 2ebpA19 SER 71 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 2ebpA19 SER 72 H 0.00 -0.01 -0.08 -0.55 8.46 7.83 2ebpA19 SER 72 HA 0.00 0.15 0.52 -0.75 4.49 4.41 2ebpA19 SER 72 HB2 0.00 -0.11 0.10 -0.04 3.95 3.91 2ebpA19 SER 72 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 2ebpA19 GLY 73 H 0.00 -0.06 -0.17 -0.55 8.43 7.66 2ebpA19 GLY 73 HA2 0.00 0.20 0.10 -0.51 4.01 3.81 2ebpA19 GLY 73 HA3 0.00 0.11 0.21 -0.51 4.01 3.82