============================================================================= 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 6.509 -6.261 7.945 -99.200 -91.000 HIS 15 0.900 -5.230 1.856 -6.794 -99.200 -91.000 PHE 18 1.000 1.379 11.064 -3.004 -99.200 -91.000 TYR 23 0.840 10.731 21.727 -0.711 -99.200 -91.000 TRP 47 1.040 -4.552 2.515 6.662 -99.200 -91.000 TRP6 47 1.020 -5.499 0.996 5.124 -99.200 -91.000 PHE 58 1.000 0.423 2.685 3.088 -99.200 -91.000 PHE 60 1.000 -7.934 5.512 2.974 -99.200 -91.000 TYR 62 0.840 -3.005 8.289 -4.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA20 GLY 1 HA2 0.03 -0.08 0.17 -0.51 4.01 3.62 2ebpA20 GLY 1 HA3 0.05 -0.01 0.09 -0.51 4.01 3.62 2ebpA20 SER 2 H 0.02 0.07 0.06 -0.55 8.46 8.07 2ebpA20 SER 2 HA 0.02 0.14 0.70 -0.75 4.49 4.59 2ebpA20 SER 2 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2ebpA20 SER 2 HB3 0.01 -0.00 0.04 -0.04 3.93 3.94 2ebpA20 SER 3 H 0.02 0.11 0.13 -0.55 8.46 8.18 2ebpA20 SER 3 HA 0.03 0.07 0.44 -0.75 4.49 4.28 2ebpA20 SER 3 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2ebpA20 SER 3 HB3 0.02 0.01 -0.01 -0.04 3.93 3.91 2ebpA20 GLY 4 H 0.04 0.22 0.05 -0.55 8.43 8.20 2ebpA20 GLY 4 HA2 0.02 0.00 0.29 -0.51 4.01 3.81 2ebpA20 GLY 4 HA3 0.02 0.05 0.55 -0.51 4.01 4.11 2ebpA20 SER 5 H 0.01 0.11 0.06 -0.55 8.46 8.10 2ebpA20 SER 5 HA 0.01 0.01 0.46 -0.75 4.49 4.22 2ebpA20 SER 5 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2ebpA20 SER 5 HB3 -0.02 0.07 0.06 -0.04 3.93 4.01 2ebpA20 SER 6 H 0.01 0.10 0.23 -0.55 8.46 8.26 2ebpA20 SER 6 HA 0.03 0.23 0.87 -0.75 4.49 4.87 2ebpA20 SER 6 HB2 0.09 0.00 0.07 -0.04 3.95 4.08 2ebpA20 SER 6 HB3 0.29 -0.11 0.09 -0.04 3.93 4.16 2ebpA20 GLY 7 H -0.56 0.12 -0.01 -0.55 8.43 7.43 2ebpA20 GLY 7 HA2 -0.14 0.07 0.37 -0.51 4.01 3.80 2ebpA20 GLY 7 HA3 -0.29 0.08 0.40 -0.51 4.01 3.69 2ebpA20 PHE 8 H 0.08 0.18 0.09 -0.55 8.34 8.14 2ebpA20 PHE 8 HA -0.01 0.25 1.01 -0.75 4.62 5.11 2ebpA20 PHE 8 HB2 -0.00 -0.07 -0.01 -0.04 3.15 3.02 2ebpA20 PHE 8 HB3 0.00 0.25 -0.11 -0.04 3.06 3.16 2ebpA20 PHE 8 HD2 0.00 0.04 -0.16 -0.04 7.28 7.13 2ebpA20 PHE 8 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 2ebpA20 PHE 8 HZ 0.00 0.07 -0.06 -0.04 7.32 7.29 2ebpA20 CYS 9 H 0.07 0.32 0.22 -0.55 8.50 8.56 2ebpA20 CYS 9 HA -0.00 0.01 0.36 -0.75 4.58 4.20 2ebpA20 CYS 9 HB2 -0.03 0.05 0.07 -0.04 2.97 3.01 2ebpA20 CYS 9 HB3 -0.07 -0.01 -0.04 -0.04 2.97 2.80 2ebpA20 GLY 10 H 0.07 0.21 -0.12 -0.55 8.43 8.04 2ebpA20 GLY 10 HA2 0.04 0.09 0.41 -0.51 4.01 4.05 2ebpA20 GLY 10 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 2ebpA20 ARG 11 H 0.03 0.19 0.22 -0.55 8.46 8.35 2ebpA20 ARG 11 HA 0.00 0.35 1.14 -0.75 4.34 5.08 2ebpA20 ARG 11 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 2ebpA20 ARG 11 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.67 2ebpA20 ARG 11 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2ebpA20 ARG 11 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 2ebpA20 ARG 11 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.05 2ebpA20 ARG 11 HD3 -0.02 0.00 -0.07 -0.04 3.22 3.09 2ebpA20 ALA 12 H 0.01 0.33 0.33 -0.55 8.40 8.52 2ebpA20 ALA 12 HA 0.10 0.18 0.90 -0.75 4.34 4.77 2ebpA20 ALA 12 HB3 0.22 -0.01 -0.18 -0.04 1.41 1.39 2ebpA20 ARG 13 H 0.10 0.47 0.25 -0.55 8.46 8.73 2ebpA20 ARG 13 HA 0.02 0.19 0.85 -0.75 4.34 4.64 2ebpA20 ARG 13 HB2 0.05 0.00 0.05 -0.04 1.90 1.97 2ebpA20 ARG 13 HB3 0.09 0.01 0.05 -0.04 1.80 1.91 2ebpA20 ARG 13 HG2 0.04 0.00 -0.07 -0.04 1.67 1.60 2ebpA20 ARG 13 HG3 0.03 -0.00 -0.05 -0.04 1.67 1.60 2ebpA20 ARG 13 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2ebpA20 ARG 13 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.18 2ebpA20 VAL 14 H 0.00 0.24 0.25 -0.55 8.24 8.18 2ebpA20 VAL 14 HA -0.08 0.14 0.69 -0.75 4.13 4.12 2ebpA20 VAL 14 HB -0.02 -0.08 0.33 -0.04 2.12 2.30 2ebpA20 VAL 14 HG13 -0.03 -0.04 -0.47 -0.04 0.97 0.39 2ebpA20 VAL 14 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 2ebpA20 HIS 15 H -0.44 0.49 0.34 -0.55 8.41 8.25 2ebpA20 HIS 15 HA 0.03 0.08 0.71 -0.75 4.63 4.70 2ebpA20 HIS 15 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 2ebpA20 HIS 15 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 2ebpA20 HIS 15 HD2 0.05 -0.09 -0.13 -0.04 6.97 6.75 2ebpA20 HIS 15 HE1 -0.11 0.02 0.12 -0.04 7.75 7.74 2ebpA20 THR 16 H -0.35 0.30 0.06 -0.55 8.28 7.75 2ebpA20 THR 16 HA 0.09 0.14 0.92 -0.75 4.39 4.79 2ebpA20 THR 16 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 2ebpA20 THR 16 HG23 0.12 0.00 -0.08 -0.04 1.22 1.23 2ebpA20 ASP 17 H 0.08 0.15 0.02 -0.55 8.40 8.11 2ebpA20 ASP 17 HA 0.06 0.02 0.07 -0.75 4.63 4.02 2ebpA20 ASP 17 HB2 0.02 0.15 0.03 -0.04 2.71 2.86 2ebpA20 ASP 17 HB3 0.03 -0.32 0.12 -0.04 2.70 2.49 2ebpA20 PHE 18 H 0.08 0.45 0.09 -0.55 8.34 8.41 2ebpA20 PHE 18 HA -0.06 0.12 0.86 -0.75 4.62 4.78 2ebpA20 PHE 18 HB2 -0.74 0.03 -0.11 -0.04 3.15 2.29 2ebpA20 PHE 18 HB3 -0.43 -0.05 0.11 -0.04 3.06 2.65 2ebpA20 PHE 18 HD2 -0.22 -0.00 0.02 -0.04 7.28 7.03 2ebpA20 PHE 18 HE2 -0.10 0.04 -0.06 -0.04 7.38 7.23 2ebpA20 PHE 18 HZ -0.09 -0.06 -0.05 -0.04 7.32 7.08 2ebpA20 THR 19 H -0.37 0.15 0.05 -0.55 8.28 7.56 2ebpA20 THR 19 HA -0.29 0.20 0.90 -0.75 4.39 4.45 2ebpA20 THR 19 HB -0.19 0.11 0.02 -0.04 4.32 4.22 2ebpA20 THR 19 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.00 2ebpA20 PRO 20 HA -0.42 -0.04 0.39 -0.51 4.44 3.86 2ebpA20 PRO 20 HB2 -0.01 0.09 0.05 -0.04 2.28 2.38 2ebpA20 PRO 20 HB3 0.16 -0.08 0.06 -0.04 2.02 2.13 2ebpA20 PRO 20 HG2 -0.06 0.09 -0.06 -0.04 2.03 1.96 2ebpA20 PRO 20 HG3 0.08 0.28 -0.16 -0.04 2.03 2.18 2ebpA20 PRO 20 HD2 -0.17 0.02 0.26 -0.04 3.68 3.75 2ebpA20 PRO 20 HD3 -0.20 0.28 0.21 -0.04 3.65 3.89 2ebpA20 SER 21 H -0.06 0.00 0.17 -0.55 8.46 8.03 2ebpA20 SER 21 HA -0.13 0.16 0.45 -0.75 4.49 4.22 2ebpA20 SER 21 HB2 0.02 -0.07 0.19 -0.04 3.95 4.04 2ebpA20 SER 21 HB3 -0.05 -0.08 0.13 -0.04 3.93 3.89 2ebpA20 PRO 22 HA -0.15 0.19 0.36 -0.51 4.44 4.33 2ebpA20 PRO 22 HB2 -0.34 0.03 0.02 -0.04 2.28 1.94 2ebpA20 PRO 22 HB3 -0.21 0.05 0.10 -0.04 2.02 1.92 2ebpA20 PRO 22 HG2 -1.10 -0.00 0.02 -0.04 2.03 0.91 2ebpA20 PRO 22 HG3 -0.36 0.05 0.07 -0.04 2.03 1.75 2ebpA20 PRO 22 HD2 -0.32 0.01 0.23 -0.04 3.68 3.57 2ebpA20 PRO 22 HD3 -0.21 0.21 0.20 -0.04 3.65 3.80 2ebpA20 TYR 23 H -0.20 -0.08 -0.49 -0.55 8.29 6.97 2ebpA20 TYR 23 HA -0.00 0.20 0.69 -0.75 4.56 4.70 2ebpA20 TYR 23 HB2 -0.00 -0.07 0.03 -0.04 3.06 2.98 2ebpA20 TYR 23 HB3 0.00 0.01 0.00 -0.04 2.98 2.95 2ebpA20 TYR 23 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.10 2ebpA20 TYR 23 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2ebpA20 ASP 24 H 0.08 -0.05 -0.13 -0.55 8.40 7.75 2ebpA20 ASP 24 HA 0.07 -0.04 0.49 -0.75 4.63 4.40 2ebpA20 ASP 24 HB2 0.07 -0.08 0.13 -0.04 2.71 2.79 2ebpA20 ASP 24 HB3 0.05 0.13 0.12 -0.04 2.70 2.95 2ebpA20 THR 25 H 0.05 0.01 0.23 -0.55 8.28 8.02 2ebpA20 THR 25 HA 0.03 0.28 0.68 -0.75 4.39 4.63 2ebpA20 THR 25 HB 0.04 -0.10 0.15 -0.04 4.32 4.36 2ebpA20 THR 25 HG23 0.03 0.00 -0.19 -0.04 1.22 1.02 2ebpA20 ASP 26 H 0.04 -0.04 0.11 -0.55 8.40 7.97 2ebpA20 ASP 26 HA 0.05 0.11 0.35 -0.75 4.63 4.38 2ebpA20 ASP 26 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 2ebpA20 ASP 26 HB3 0.04 -0.06 0.07 -0.04 2.70 2.72 2ebpA20 SER 27 H 0.06 -0.06 -0.24 -0.55 8.46 7.67 2ebpA20 SER 27 HA 0.08 0.09 0.53 -0.75 4.49 4.43 2ebpA20 SER 27 HB2 0.11 -0.04 0.03 -0.04 3.95 4.00 2ebpA20 SER 27 HB3 0.19 0.12 0.02 -0.04 3.93 4.23 2ebpA20 LEU 28 H 0.10 0.13 0.31 -0.55 8.37 8.37 2ebpA20 LEU 28 HA 0.05 0.18 0.43 -0.75 4.35 4.26 2ebpA20 LEU 28 HB2 0.06 -0.08 -0.07 -0.04 1.64 1.50 2ebpA20 LEU 28 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 2ebpA20 LEU 28 HG 0.11 -0.15 0.09 -0.04 1.64 1.65 2ebpA20 LEU 28 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 2ebpA20 LEU 28 HD23 0.04 0.04 -0.26 -0.04 0.89 0.67 2ebpA20 LYS 29 H 0.01 0.14 0.12 -0.55 8.42 8.14 2ebpA20 LYS 29 HA 0.04 0.22 0.84 -0.75 4.32 4.67 2ebpA20 LYS 29 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 2ebpA20 LYS 29 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 2ebpA20 LYS 29 HG2 -0.03 -0.05 -0.23 -0.04 1.46 1.11 2ebpA20 LYS 29 HG3 -0.05 0.07 0.05 -0.04 1.46 1.49 2ebpA20 LYS 29 HD2 -0.05 0.05 -0.02 -0.04 1.69 1.62 2ebpA20 LYS 29 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2ebpA20 LYS 29 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.85 2ebpA20 LYS 29 HE3 -0.04 -0.04 -0.10 -0.04 2.99 2.78 2ebpA20 LEU 30 H 0.10 0.53 0.29 -0.55 8.37 8.74 2ebpA20 LEU 30 HA -0.02 0.13 0.79 -0.75 4.35 4.49 2ebpA20 LEU 30 HB2 0.06 -0.10 0.20 -0.04 1.64 1.76 2ebpA20 LEU 30 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 2ebpA20 LEU 30 HG 0.07 0.16 -0.07 -0.04 1.64 1.76 2ebpA20 LEU 30 HD13 -0.22 -0.04 -0.01 -0.04 0.93 0.63 2ebpA20 LEU 30 HD23 -0.07 -0.00 -0.22 -0.04 0.89 0.55 2ebpA20 LYS 31 H -0.02 0.24 0.11 -0.55 8.42 8.20 2ebpA20 LYS 31 HA 0.01 0.06 0.73 -0.75 4.32 4.36 2ebpA20 LYS 31 HB2 -0.02 0.02 -0.17 -0.04 1.87 1.66 2ebpA20 LYS 31 HB3 -0.01 0.09 -0.18 -0.04 1.79 1.66 2ebpA20 LYS 31 HG2 -0.02 0.16 -0.32 -0.04 1.46 1.25 2ebpA20 LYS 31 HG3 -0.02 0.02 -0.19 -0.04 1.46 1.24 2ebpA20 LYS 31 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2ebpA20 LYS 31 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.59 2ebpA20 LYS 31 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.87 2ebpA20 LYS 31 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2ebpA20 LYS 32 H 0.01 0.11 0.01 -0.55 8.42 8.00 2ebpA20 LYS 32 HA 0.02 0.15 0.22 -0.75 4.32 3.97 2ebpA20 LYS 32 HB2 0.03 -0.07 0.09 -0.04 1.87 1.88 2ebpA20 LYS 32 HB3 0.02 -0.00 0.15 -0.04 1.79 1.91 2ebpA20 LYS 32 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 2ebpA20 LYS 32 HG3 0.05 0.13 0.02 -0.04 1.46 1.61 2ebpA20 LYS 32 HD2 0.02 -0.05 0.03 -0.04 1.69 1.66 2ebpA20 LYS 32 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2ebpA20 LYS 32 HE2 0.05 0.17 0.12 -0.04 2.99 3.29 2ebpA20 LYS 32 HE3 0.05 -0.13 0.06 -0.04 2.99 2.93 2ebpA20 GLY 33 H 0.01 0.48 0.40 -0.55 8.43 8.78 2ebpA20 GLY 33 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 2ebpA20 GLY 33 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 2ebpA20 ASP 34 H -0.01 0.07 0.28 -0.55 8.40 8.19 2ebpA20 ASP 34 HA -0.03 0.17 0.96 -0.75 4.63 4.98 2ebpA20 ASP 34 HB2 -0.04 -0.04 0.18 -0.04 2.71 2.77 2ebpA20 ASP 34 HB3 -0.06 0.04 -0.03 -0.04 2.70 2.62 2ebpA20 ILE 35 H -0.05 0.18 0.15 -0.55 8.25 7.98 2ebpA20 ILE 35 HA -0.05 0.27 0.85 -0.75 4.18 4.50 2ebpA20 ILE 35 HB -0.06 -0.01 0.13 -0.04 1.89 1.92 2ebpA20 ILE 35 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.39 2ebpA20 ILE 35 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.12 2ebpA20 ILE 35 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 2ebpA20 ILE 35 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2ebpA20 ILE 36 H -0.10 0.35 0.32 -0.55 8.25 8.27 2ebpA20 ILE 36 HA -0.18 0.25 0.91 -0.75 4.18 4.41 2ebpA20 ILE 36 HB -0.37 -0.03 0.00 -0.04 1.89 1.44 2ebpA20 ILE 36 HG12 -0.29 0.04 -0.23 -0.04 1.49 0.96 2ebpA20 ILE 36 HG13 -0.21 -0.03 -0.53 -0.04 1.21 0.40 2ebpA20 ILE 36 HG23 -0.44 -0.01 -0.32 -0.04 0.93 0.12 2ebpA20 ILE 36 HD13 -0.52 -0.00 -0.17 -0.04 0.88 0.14 2ebpA20 ASP 37 H -0.21 0.44 0.15 -0.55 8.40 8.23 2ebpA20 ASP 37 HA -0.20 0.15 0.77 -0.75 4.63 4.59 2ebpA20 ASP 37 HB2 -0.60 0.08 0.25 -0.04 2.71 2.40 2ebpA20 ASP 37 HB3 -1.41 0.02 -0.02 -0.04 2.70 1.25 2ebpA20 ILE 38 H 0.03 0.62 0.30 -0.55 8.25 8.65 2ebpA20 ILE 38 HA 0.21 0.14 0.56 -0.75 4.18 4.34 2ebpA20 ILE 38 HB 0.04 -0.00 0.22 -0.04 1.89 2.10 2ebpA20 ILE 38 HG12 0.46 -0.02 -0.15 -0.04 1.49 1.74 2ebpA20 ILE 38 HG13 0.18 0.03 -0.02 -0.04 1.21 1.36 2ebpA20 ILE 38 HG23 -0.10 -0.00 -0.29 -0.04 0.93 0.49 2ebpA20 ILE 38 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.62 2ebpA20 ILE 39 H 0.17 0.56 0.38 -0.55 8.25 8.82 2ebpA20 ILE 39 HA 0.18 0.12 0.88 -0.75 4.18 4.60 2ebpA20 ILE 39 HB 0.12 -0.05 0.06 -0.04 1.89 1.99 2ebpA20 ILE 39 HG12 0.44 0.03 -0.07 -0.04 1.49 1.84 2ebpA20 ILE 39 HG13 0.25 0.10 -0.01 -0.04 1.21 1.52 2ebpA20 ILE 39 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 2ebpA20 ILE 39 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 2ebpA20 SER 40 H 0.08 0.24 0.20 -0.55 8.46 8.43 2ebpA20 SER 40 HA -0.03 0.17 0.91 -0.75 4.49 4.79 2ebpA20 SER 40 HB2 0.02 0.04 -0.10 -0.04 3.95 3.86 2ebpA20 SER 40 HB3 0.03 -0.03 0.13 -0.04 3.93 4.03 2ebpA20 LYS 41 H -0.12 0.21 0.06 -0.55 8.42 8.01 2ebpA20 LYS 41 HA -0.25 0.14 0.98 -0.75 4.32 4.44 2ebpA20 LYS 41 HB2 -0.35 -0.03 0.10 -0.04 1.87 1.55 2ebpA20 LYS 41 HB3 -0.54 0.09 0.01 -0.04 1.79 1.31 2ebpA20 LYS 41 HG2 -2.15 0.02 -0.04 -0.04 1.46 -0.76 2ebpA20 LYS 41 HG3 -0.58 -0.06 -0.22 -0.04 1.46 0.55 2ebpA20 LYS 41 HD2 -0.83 -0.02 -0.11 -0.04 1.69 0.69 2ebpA20 LYS 41 HD3 -0.58 0.01 -0.07 -0.04 1.68 1.00 2ebpA20 LYS 41 HE2 -1.55 0.07 -0.07 -0.04 2.99 1.39 2ebpA20 LYS 41 HE3 -3.57 -0.04 -0.08 -0.04 2.99 -0.74 2ebpA20 PRO 42 HA 0.02 0.07 0.41 -0.51 4.44 4.44 2ebpA20 PRO 42 HB2 0.08 0.01 0.09 -0.04 2.28 2.41 2ebpA20 PRO 42 HB3 0.05 -0.02 0.11 -0.04 2.02 2.12 2ebpA20 PRO 42 HG2 0.23 -0.01 -0.17 -0.04 2.03 2.04 2ebpA20 PRO 42 HG3 0.12 0.08 0.13 -0.04 2.03 2.32 2ebpA20 PRO 42 HD2 0.25 -0.00 0.26 -0.04 3.68 4.15 2ebpA20 PRO 42 HD3 0.07 0.17 0.09 -0.04 3.65 3.94 2ebpA20 PRO 43 HA 0.04 0.10 0.42 -0.51 4.44 4.48 2ebpA20 PRO 43 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 2ebpA20 PRO 43 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2ebpA20 PRO 43 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2ebpA20 PRO 43 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2ebpA20 PRO 43 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 2ebpA20 PRO 43 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 2ebpA20 MET 44 H 0.07 0.18 -0.23 -0.55 8.47 7.94 2ebpA20 MET 44 HA 0.05 0.14 0.49 -0.75 4.52 4.45 2ebpA20 MET 44 HB2 0.03 -0.05 0.08 -0.04 2.15 2.17 2ebpA20 MET 44 HB3 0.03 0.11 -0.23 -0.04 2.03 1.89 2ebpA20 MET 44 HG2 0.02 0.01 -0.09 -0.04 2.63 2.53 2ebpA20 MET 44 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.44 2ebpA20 MET 44 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.02 2ebpA20 GLY 45 H 0.06 0.13 0.11 -0.55 8.43 8.19 2ebpA20 GLY 45 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2ebpA20 GLY 45 HA3 0.04 0.15 0.82 -0.51 4.01 4.52 2ebpA20 THR 46 H 0.02 0.15 0.16 -0.55 8.28 8.06 2ebpA20 THR 46 HA -0.16 0.13 0.86 -0.75 4.39 4.47 2ebpA20 THR 46 HB -0.14 0.02 -0.02 -0.04 4.32 4.15 2ebpA20 THR 46 HG23 -0.16 -0.01 -0.23 -0.04 1.22 0.78 2ebpA20 TRP 47 H -0.38 0.46 0.26 -0.55 7.97 7.76 2ebpA20 TRP 47 HA -0.15 0.20 0.85 -0.75 4.62 4.77 2ebpA20 TRP 47 HB2 -1.08 0.02 0.02 -0.04 3.23 2.15 2ebpA20 TRP 47 HB3 -0.25 0.03 -0.06 -0.04 3.23 2.92 2ebpA20 TRP 47 HD1 -0.08 0.11 -0.36 -0.04 7.22 6.85 2ebpA20 TRP 47 HE1 -0.14 0.13 -0.17 -0.04 10.20 9.97 2ebpA20 TRP 47 HE3 0.14 0.00 -0.15 -0.04 7.59 7.55 2ebpA20 TRP 47 HZ2 -0.22 0.04 -0.07 -0.04 7.44 7.15 2ebpA20 TRP 47 HZ3 0.14 -0.04 -0.11 -0.04 7.13 7.08 2ebpA20 TRP 47 HH2 -0.03 -0.00 -0.05 -0.04 7.19 7.06 2ebpA20 MET 48 H 0.13 0.53 0.37 -0.55 8.47 8.95 2ebpA20 MET 48 HA 0.22 0.28 0.90 -0.75 4.52 5.17 2ebpA20 MET 48 HB2 0.10 0.05 0.18 -0.04 2.15 2.43 2ebpA20 MET 48 HB3 0.10 -0.12 0.34 -0.04 2.03 2.31 2ebpA20 MET 48 HG2 0.13 -0.12 -0.12 -0.04 2.63 2.47 2ebpA20 MET 48 HG3 0.12 0.22 0.14 -0.04 2.56 3.00 2ebpA20 MET 48 HE3 0.06 0.02 -0.01 -0.04 2.10 2.12 2ebpA20 GLY 49 H 0.32 0.26 0.19 -0.55 8.43 8.65 2ebpA20 GLY 49 HA2 0.18 0.21 0.83 -0.51 4.01 4.72 2ebpA20 GLY 49 HA3 0.19 -0.01 0.06 -0.51 4.01 3.74 2ebpA20 LEU 50 H -0.03 0.54 0.26 -0.55 8.37 8.60 2ebpA20 LEU 50 HA 0.02 0.25 0.84 -0.75 4.35 4.70 2ebpA20 LEU 50 HB2 0.09 0.02 -0.03 -0.04 1.64 1.68 2ebpA20 LEU 50 HB3 -0.09 -0.02 0.17 -0.04 1.64 1.65 2ebpA20 LEU 50 HG -0.02 -0.11 -0.31 -0.04 1.64 1.17 2ebpA20 LEU 50 HD13 0.05 0.02 -0.28 -0.04 0.93 0.68 2ebpA20 LEU 50 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 2ebpA20 LEU 51 H -0.02 0.90 0.26 -0.55 8.37 8.96 2ebpA20 LEU 51 HA -0.08 0.10 0.92 -0.75 4.35 4.53 2ebpA20 LEU 51 HB2 -0.13 -0.02 -0.11 -0.04 1.64 1.33 2ebpA20 LEU 51 HB3 -0.08 0.04 0.04 -0.04 1.64 1.60 2ebpA20 LEU 51 HG -0.05 0.03 -0.33 -0.04 1.64 1.25 2ebpA20 LEU 51 HD13 -0.08 0.02 0.00 -0.04 0.93 0.84 2ebpA20 LEU 51 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2ebpA20 ASN 52 H -0.05 0.17 0.15 -0.55 8.53 8.26 2ebpA20 ASN 52 HA -0.02 0.03 0.34 -0.75 4.76 4.35 2ebpA20 ASN 52 HB2 -0.02 0.19 -0.27 -0.04 2.88 2.73 2ebpA20 ASN 52 HB3 -0.01 0.03 0.27 -0.04 2.79 3.03 2ebpA20 ASN 52 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 2ebpA20 ASN 52 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2ebpA20 ASN 53 H -0.02 0.02 -0.14 -0.55 8.53 7.84 2ebpA20 ASN 53 HA 0.01 0.01 0.21 -0.75 4.76 4.24 2ebpA20 ASN 53 HB2 0.00 -0.09 -0.18 -0.04 2.88 2.57 2ebpA20 ASN 53 HB3 0.00 0.17 0.15 -0.04 2.79 3.07 2ebpA20 ASN 53 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2ebpA20 ASN 53 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2ebpA20 LYS 54 H -0.00 -0.00 -0.56 -0.55 8.42 7.30 2ebpA20 LYS 54 HA 0.02 0.08 0.67 -0.75 4.32 4.35 2ebpA20 LYS 54 HB2 0.01 0.12 -0.18 -0.04 1.87 1.78 2ebpA20 LYS 54 HB3 0.01 0.11 0.03 -0.04 1.79 1.91 2ebpA20 LYS 54 HG2 0.03 -0.03 -0.26 -0.04 1.46 1.16 2ebpA20 LYS 54 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 2ebpA20 LYS 54 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2ebpA20 LYS 54 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2ebpA20 LYS 54 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2ebpA20 LYS 54 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ebpA20 VAL 55 H 0.04 0.20 0.15 -0.55 8.24 8.08 2ebpA20 VAL 55 HA 0.06 0.37 1.18 -0.75 4.13 4.99 2ebpA20 VAL 55 HB 0.07 -0.08 -0.10 -0.04 2.12 1.98 2ebpA20 VAL 55 HG13 0.06 0.01 0.05 -0.04 0.97 1.04 2ebpA20 VAL 55 HG23 0.10 0.00 -0.15 -0.04 0.95 0.85 2ebpA20 GLY 56 H 0.12 0.23 0.19 -0.55 8.43 8.42 2ebpA20 GLY 56 HA2 0.07 0.06 0.63 -0.51 4.01 4.27 2ebpA20 GLY 56 HA3 0.08 0.42 0.48 -0.51 4.01 4.48 2ebpA20 THR 57 H 0.11 0.37 0.13 -0.55 8.28 8.33 2ebpA20 THR 57 HA 0.12 0.32 0.84 -0.75 4.39 4.92 2ebpA20 THR 57 HB -0.00 -0.03 -0.06 -0.04 4.32 4.18 2ebpA20 THR 57 HG23 0.05 0.08 -0.32 -0.04 1.22 0.98 2ebpA20 PHE 58 H -0.14 0.59 0.26 -0.55 8.34 8.49 2ebpA20 PHE 58 HA -0.16 0.12 0.78 -0.75 4.62 4.60 2ebpA20 PHE 58 HB2 -0.09 0.02 0.02 -0.04 3.15 3.06 2ebpA20 PHE 58 HB3 -0.02 0.01 -0.23 -0.04 3.06 2.79 2ebpA20 PHE 58 HD2 0.05 0.10 -0.19 -0.04 7.28 7.19 2ebpA20 PHE 58 HE2 0.24 -0.04 -0.53 -0.04 7.38 7.00 2ebpA20 PHE 58 HZ 0.33 -0.01 -0.29 -0.04 7.32 7.31 2ebpA20 LYS 59 H -0.24 0.16 0.13 -0.55 8.42 7.91 2ebpA20 LYS 59 HA -0.46 0.12 0.59 -0.75 4.32 3.81 2ebpA20 LYS 59 HB2 -0.23 0.04 0.06 -0.04 1.87 1.70 2ebpA20 LYS 59 HB3 -0.42 -0.10 0.09 -0.04 1.79 1.32 2ebpA20 LYS 59 HG2 -0.35 0.04 -0.01 -0.04 1.46 1.10 2ebpA20 LYS 59 HG3 -0.47 0.03 0.02 -0.04 1.46 0.99 2ebpA20 LYS 59 HD2 -0.14 0.03 -0.01 -0.04 1.69 1.52 2ebpA20 LYS 59 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.43 2ebpA20 LYS 59 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.86 2ebpA20 LYS 59 HE3 -0.18 -0.00 -0.03 -0.04 2.99 2.74 2ebpA20 PHE 60 H -1.24 0.14 0.21 -0.55 8.34 6.89 2ebpA20 PHE 60 HA -0.22 0.19 0.68 -0.75 4.62 4.51 2ebpA20 PHE 60 HB2 -0.61 0.07 -0.04 -0.04 3.15 2.53 2ebpA20 PHE 60 HB3 -2.02 0.06 0.03 -0.04 3.06 1.09 2ebpA20 PHE 60 HD2 -0.71 0.06 0.03 -0.04 7.28 6.62 2ebpA20 PHE 60 HE2 -0.24 0.14 0.08 -0.04 7.38 7.32 2ebpA20 PHE 60 HZ -0.16 0.01 0.05 -0.04 7.32 7.19 2ebpA20 ILE 61 H -1.00 0.03 0.13 -0.55 8.25 6.86 2ebpA20 ILE 61 HA 0.06 0.13 0.36 -0.75 4.18 3.97 2ebpA20 ILE 61 HB -0.15 0.07 0.03 -0.04 1.89 1.79 2ebpA20 ILE 61 HG12 -0.54 -0.15 0.08 -0.04 1.49 0.84 2ebpA20 ILE 61 HG13 -0.26 0.06 -0.15 -0.04 1.21 0.82 2ebpA20 ILE 61 HG23 -0.14 0.00 0.08 -0.04 0.93 0.83 2ebpA20 ILE 61 HD13 -0.22 0.02 -0.02 -0.04 0.88 0.62 2ebpA20 TYR 62 H 0.00 -0.11 -0.73 -0.55 8.29 6.91 2ebpA20 TYR 62 HA -0.14 0.07 0.42 -0.75 4.56 4.16 2ebpA20 TYR 62 HB2 -0.17 -0.04 -0.10 -0.04 3.06 2.71 2ebpA20 TYR 62 HB3 -0.17 0.07 -0.06 -0.04 2.98 2.78 2ebpA20 TYR 62 HD2 -0.17 0.06 -0.11 -0.04 7.15 6.89 2ebpA20 TYR 62 HE2 -0.05 0.04 -0.12 -0.04 6.85 6.68 2ebpA20 VAL 63 H 0.10 0.28 -0.26 -0.55 8.24 7.82 2ebpA20 VAL 63 HA -0.07 0.11 1.00 -0.75 4.13 4.42 2ebpA20 VAL 63 HB 0.15 -0.11 -0.16 -0.04 2.12 1.96 2ebpA20 VAL 63 HG13 0.05 -0.04 -0.24 -0.04 0.97 0.70 2ebpA20 VAL 63 HG23 0.38 -0.01 -0.11 -0.04 0.95 1.17 2ebpA20 ASP 64 H 0.20 0.29 0.18 -0.55 8.40 8.53 2ebpA20 ASP 64 HA 0.21 0.14 0.82 -0.75 4.63 5.05 2ebpA20 ASP 64 HB2 0.20 -0.02 0.06 -0.04 2.71 2.91 2ebpA20 ASP 64 HB3 0.11 0.03 -0.05 -0.04 2.70 2.75 2ebpA20 VAL 65 H 0.23 0.16 0.07 -0.55 8.24 8.15 2ebpA20 VAL 65 HA 0.17 0.06 0.49 -0.75 4.13 4.10 2ebpA20 VAL 65 HB 0.15 -0.02 0.09 -0.04 2.12 2.31 2ebpA20 VAL 65 HG13 0.06 0.04 -0.13 -0.04 0.97 0.91 2ebpA20 VAL 65 HG23 0.36 -0.01 -0.03 -0.04 0.95 1.23 2ebpA20 LEU 66 H 0.08 0.36 0.39 -0.55 8.37 8.65 2ebpA20 LEU 66 HA 0.05 0.10 0.76 -0.75 4.35 4.51 2ebpA20 LEU 66 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2ebpA20 LEU 66 HB3 0.04 0.01 -0.02 -0.04 1.64 1.63 2ebpA20 LEU 66 HG 0.07 0.07 0.11 -0.04 1.64 1.85 2ebpA20 LEU 66 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.80 2ebpA20 LEU 66 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 2ebpA20 SER 67 H 0.03 0.15 0.15 -0.55 8.46 8.25 2ebpA20 SER 67 HA 0.02 0.13 0.72 -0.75 4.49 4.61 2ebpA20 SER 67 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 2ebpA20 SER 67 HB3 0.02 -0.03 0.18 -0.04 3.93 4.06 2ebpA20 SER 68 H 0.02 0.28 0.27 -0.55 8.46 8.48 2ebpA20 SER 68 HA 0.01 0.11 0.94 -0.75 4.49 4.80 2ebpA20 SER 68 HB2 0.02 -0.02 -0.15 -0.04 3.95 3.76 2ebpA20 SER 68 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 2ebpA20 GLY 69 H 0.01 0.10 0.17 -0.55 8.43 8.17 2ebpA20 GLY 69 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 2ebpA20 GLY 69 HA3 0.01 0.07 0.46 -0.51 4.01 4.04 2ebpA20 PRO 70 HA 0.01 0.16 0.37 -0.51 4.44 4.46 2ebpA20 PRO 70 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2ebpA20 PRO 70 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2ebpA20 PRO 70 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 2ebpA20 PRO 70 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2ebpA20 PRO 70 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 2ebpA20 PRO 70 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2ebpA20 SER 71 H 0.01 -0.06 -0.57 -0.55 8.46 7.28 2ebpA20 SER 71 HA 0.01 0.11 0.52 -0.75 4.49 4.37 2ebpA20 SER 71 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 2ebpA20 SER 71 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2ebpA20 SER 72 H 0.01 0.01 0.03 -0.55 8.46 7.97 2ebpA20 SER 72 HA 0.01 0.19 0.88 -0.75 4.49 4.82 2ebpA20 SER 72 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2ebpA20 SER 72 HB3 0.01 -0.02 0.03 -0.04 3.93 3.90 2ebpA20 GLY 73 H 0.01 0.09 0.04 -0.55 8.43 8.02 2ebpA20 GLY 73 HA2 0.01 0.02 0.17 -0.51 4.01 3.71 2ebpA20 GLY 73 HA3 0.01 0.25 0.67 -0.51 4.01 4.43