============================================================================= 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 6.634 -6.277 7.960 -99.200 -91.000 HIS 15 0.900 -5.025 2.614 -7.163 -99.200 -91.000 PHE 18 1.000 1.833 11.734 -3.775 -99.200 -91.000 TYR 23 0.840 11.736 21.714 -0.897 -99.200 -91.000 TRP 47 1.040 -4.574 1.998 7.145 -99.200 -91.000 TRP6 47 1.020 -5.437 0.591 5.459 -99.200 -91.000 PHE 58 1.000 0.273 2.753 2.897 -99.200 -91.000 PHE 60 1.000 -8.644 4.974 2.985 -99.200 -91.000 TYR 62 0.840 -3.208 8.443 -2.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA1 GLY 1 HA2 0.01 -0.08 0.16 -0.51 4.01 3.59 2ebpA1 GLY 1 HA3 0.01 0.01 0.09 -0.51 4.01 3.61 2ebpA1 SER 2 H 0.02 0.07 0.05 -0.55 8.46 8.05 2ebpA1 SER 2 HA 0.02 0.05 0.52 -0.75 4.49 4.33 2ebpA1 SER 2 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 2ebpA1 SER 2 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2ebpA1 SER 3 H 0.01 0.14 0.19 -0.55 8.46 8.24 2ebpA1 SER 3 HA -0.00 0.11 0.36 -0.75 4.49 4.21 2ebpA1 SER 3 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.03 2ebpA1 SER 3 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2ebpA1 GLY 4 H -0.00 0.07 -0.23 -0.55 8.43 7.71 2ebpA1 GLY 4 HA2 0.00 0.06 0.23 -0.51 4.01 3.78 2ebpA1 GLY 4 HA3 -0.00 0.16 0.61 -0.51 4.01 4.27 2ebpA1 SER 5 H -0.02 0.10 0.01 -0.55 8.46 8.01 2ebpA1 SER 5 HA -0.02 0.18 0.79 -0.75 4.49 4.69 2ebpA1 SER 5 HB2 -0.03 0.01 0.01 -0.04 3.95 3.90 2ebpA1 SER 5 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.82 2ebpA1 SER 6 H -0.03 0.20 0.16 -0.55 8.46 8.24 2ebpA1 SER 6 HA -0.09 0.12 0.84 -0.75 4.49 4.60 2ebpA1 SER 6 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2ebpA1 SER 6 HB3 0.11 0.01 -0.01 -0.04 3.93 4.00 2ebpA1 GLY 7 H -0.56 0.17 0.05 -0.55 8.43 7.55 2ebpA1 GLY 7 HA2 -0.20 0.22 0.92 -0.51 4.01 4.45 2ebpA1 GLY 7 HA3 -0.34 0.01 0.34 -0.51 4.01 3.50 2ebpA1 PHE 8 H -0.06 0.31 -0.07 -0.55 8.34 7.97 2ebpA1 PHE 8 HA -0.02 0.19 0.84 -0.75 4.62 4.87 2ebpA1 PHE 8 HB2 -0.01 -0.06 -0.05 -0.04 3.15 2.99 2ebpA1 PHE 8 HB3 -0.01 0.13 0.07 -0.04 3.06 3.21 2ebpA1 PHE 8 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.18 2ebpA1 PHE 8 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 2ebpA1 PHE 8 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 2ebpA1 CYS 9 H 0.12 0.41 0.18 -0.55 8.50 8.66 2ebpA1 CYS 9 HA -0.01 0.03 0.38 -0.75 4.58 4.22 2ebpA1 CYS 9 HB2 -0.04 0.09 -0.11 -0.04 2.97 2.87 2ebpA1 CYS 9 HB3 -0.10 -0.10 -0.07 -0.04 2.97 2.65 2ebpA1 GLY 10 H 0.01 0.15 -0.02 -0.55 8.43 8.02 2ebpA1 GLY 10 HA2 0.01 0.18 0.46 -0.51 4.01 4.16 2ebpA1 GLY 10 HA3 -0.04 0.01 0.33 -0.51 4.01 3.81 2ebpA1 ARG 11 H 0.01 0.28 0.21 -0.55 8.46 8.41 2ebpA1 ARG 11 HA -0.01 0.19 0.90 -0.75 4.34 4.67 2ebpA1 ARG 11 HB2 0.01 0.03 -0.18 -0.04 1.90 1.71 2ebpA1 ARG 11 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 2ebpA1 ARG 11 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 2ebpA1 ARG 11 HG3 -0.05 0.01 -0.03 -0.04 1.67 1.57 2ebpA1 ARG 11 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2ebpA1 ARG 11 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2ebpA1 ALA 12 H 0.02 0.34 0.24 -0.55 8.40 8.46 2ebpA1 ALA 12 HA 0.11 0.16 0.87 -0.75 4.34 4.72 2ebpA1 ALA 12 HB3 0.25 0.00 -0.15 -0.04 1.41 1.47 2ebpA1 ARG 13 H 0.10 0.30 0.19 -0.55 8.46 8.49 2ebpA1 ARG 13 HA 0.02 0.23 0.85 -0.75 4.34 4.68 2ebpA1 ARG 13 HB2 0.04 0.01 0.02 -0.04 1.90 1.92 2ebpA1 ARG 13 HB3 0.07 0.02 0.05 -0.04 1.80 1.90 2ebpA1 ARG 13 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 2ebpA1 ARG 13 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 2ebpA1 ARG 13 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2ebpA1 ARG 13 HD3 0.06 0.02 -0.15 -0.04 3.22 3.11 2ebpA1 VAL 14 H 0.00 0.25 0.27 -0.55 8.24 8.21 2ebpA1 VAL 14 HA 0.00 0.14 0.77 -0.75 4.13 4.29 2ebpA1 VAL 14 HB -0.03 -0.02 0.33 -0.04 2.12 2.35 2ebpA1 VAL 14 HG13 -0.07 -0.11 -0.42 -0.04 0.97 0.33 2ebpA1 VAL 14 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.78 2ebpA1 HIS 15 H -0.09 0.50 0.35 -0.55 8.41 8.63 2ebpA1 HIS 15 HA 0.03 0.10 0.77 -0.75 4.63 4.78 2ebpA1 HIS 15 HB2 0.04 -0.02 0.06 -0.04 3.26 3.31 2ebpA1 HIS 15 HB3 0.05 -0.03 -0.04 -0.04 3.20 3.14 2ebpA1 HIS 15 HD2 0.09 -0.14 -0.55 -0.04 6.97 6.34 2ebpA1 HIS 15 HE1 0.11 -0.08 -0.03 -0.04 7.75 7.70 2ebpA1 THR 16 H -0.38 0.21 0.08 -0.55 8.28 7.64 2ebpA1 THR 16 HA -0.01 0.19 0.91 -0.75 4.39 4.73 2ebpA1 THR 16 HB -0.27 0.05 -0.04 -0.04 4.32 4.02 2ebpA1 THR 16 HG23 -0.17 0.01 -0.15 -0.04 1.22 0.87 2ebpA1 ASP 17 H -0.03 0.18 0.08 -0.55 8.40 8.09 2ebpA1 ASP 17 HA -0.04 0.29 0.80 -0.75 4.63 4.92 2ebpA1 ASP 17 HB2 -0.04 0.01 0.18 -0.04 2.71 2.82 2ebpA1 ASP 17 HB3 -0.03 0.09 0.11 -0.04 2.70 2.83 2ebpA1 PHE 18 H 0.02 0.58 0.26 -0.55 8.34 8.65 2ebpA1 PHE 18 HA -0.15 0.15 0.95 -0.75 4.62 4.82 2ebpA1 PHE 18 HB2 -0.45 -0.03 -0.09 -0.04 3.15 2.54 2ebpA1 PHE 18 HB3 -0.29 -0.03 0.08 -0.04 3.06 2.77 2ebpA1 PHE 18 HD2 -0.22 0.01 -0.34 -0.04 7.28 6.69 2ebpA1 PHE 18 HE2 -0.06 -0.03 -0.18 -0.04 7.38 7.08 2ebpA1 PHE 18 HZ -0.03 -0.06 -0.07 -0.04 7.32 7.12 2ebpA1 THR 19 H -1.06 0.16 0.11 -0.55 8.28 6.93 2ebpA1 THR 19 HA -0.01 0.20 0.90 -0.75 4.39 4.73 2ebpA1 THR 19 HB -0.25 -0.06 0.10 -0.04 4.32 4.07 2ebpA1 THR 19 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.07 2ebpA1 PRO 20 HA 0.27 -0.02 0.42 -0.51 4.44 4.59 2ebpA1 PRO 20 HB2 0.11 0.17 0.08 -0.04 2.28 2.60 2ebpA1 PRO 20 HB3 0.25 -0.10 0.03 -0.04 2.02 2.16 2ebpA1 PRO 20 HG2 0.06 0.07 -0.08 -0.04 2.03 2.03 2ebpA1 PRO 20 HG3 0.11 0.22 -0.33 -0.04 2.03 1.99 2ebpA1 PRO 20 HD2 0.06 0.08 0.13 -0.04 3.68 3.91 2ebpA1 PRO 20 HD3 0.32 0.19 -0.08 -0.04 3.65 4.04 2ebpA1 SER 21 H 0.08 0.01 0.20 -0.55 8.46 8.20 2ebpA1 SER 21 HA -0.04 0.21 0.52 -0.75 4.49 4.42 2ebpA1 SER 21 HB2 0.09 -0.06 0.20 -0.04 3.95 4.14 2ebpA1 SER 21 HB3 0.09 -0.05 0.12 -0.04 3.93 4.05 2ebpA1 PRO 22 HA -0.17 0.17 0.35 -0.51 4.44 4.29 2ebpA1 PRO 22 HB2 -0.50 0.03 0.08 -0.04 2.28 1.84 2ebpA1 PRO 22 HB3 -0.24 0.06 0.11 -0.04 2.02 1.91 2ebpA1 PRO 22 HG2 -1.12 0.01 -0.00 -0.04 2.03 0.88 2ebpA1 PRO 22 HG3 -0.30 0.05 0.07 -0.04 2.03 1.81 2ebpA1 PRO 22 HD2 -0.14 0.03 0.22 -0.04 3.68 3.75 2ebpA1 PRO 22 HD3 -0.15 0.21 0.20 -0.04 3.65 3.88 2ebpA1 TYR 23 H -0.08 -0.13 -0.80 -0.55 8.29 6.73 2ebpA1 TYR 23 HA 0.01 0.25 0.86 -0.75 4.56 4.93 2ebpA1 TYR 23 HB2 0.01 -0.04 -0.03 -0.04 3.06 2.95 2ebpA1 TYR 23 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 2ebpA1 TYR 23 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 2ebpA1 TYR 23 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2ebpA1 ASP 24 H 0.08 0.03 -0.12 -0.55 8.40 7.84 2ebpA1 ASP 24 HA 0.08 0.08 0.79 -0.75 4.63 4.82 2ebpA1 ASP 24 HB2 0.08 -0.05 0.24 -0.04 2.71 2.94 2ebpA1 ASP 24 HB3 0.07 -0.08 0.08 -0.04 2.70 2.73 2ebpA1 THR 25 H 0.05 0.17 0.18 -0.55 8.28 8.14 2ebpA1 THR 25 HA 0.03 0.27 0.64 -0.75 4.39 4.58 2ebpA1 THR 25 HB 0.03 0.05 -0.03 -0.04 4.32 4.32 2ebpA1 THR 25 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 2ebpA1 ASP 26 H 0.04 -0.06 0.01 -0.55 8.40 7.85 2ebpA1 ASP 26 HA 0.04 0.14 0.43 -0.75 4.63 4.48 2ebpA1 ASP 26 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 2ebpA1 ASP 26 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 2ebpA1 SER 27 H 0.05 -0.04 -0.26 -0.55 8.46 7.66 2ebpA1 SER 27 HA 0.02 0.05 0.55 -0.75 4.49 4.35 2ebpA1 SER 27 HB2 0.08 -0.01 0.07 -0.04 3.95 4.05 2ebpA1 SER 27 HB3 0.05 0.11 -0.02 -0.04 3.93 4.03 2ebpA1 LEU 28 H 0.03 0.14 0.22 -0.55 8.37 8.21 2ebpA1 LEU 28 HA 0.02 0.20 0.55 -0.75 4.35 4.37 2ebpA1 LEU 28 HB2 -0.01 -0.06 -0.08 -0.04 1.64 1.45 2ebpA1 LEU 28 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 2ebpA1 LEU 28 HG 0.06 -0.05 0.05 -0.04 1.64 1.66 2ebpA1 LEU 28 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2ebpA1 LEU 28 HD23 0.02 0.11 -0.24 -0.04 0.89 0.73 2ebpA1 LYS 29 H 0.00 0.17 0.08 -0.55 8.42 8.13 2ebpA1 LYS 29 HA 0.08 0.16 0.68 -0.75 4.32 4.48 2ebpA1 LYS 29 HB2 0.01 0.02 0.10 -0.04 1.87 1.97 2ebpA1 LYS 29 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 2ebpA1 LYS 29 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2ebpA1 LYS 29 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 2ebpA1 LYS 29 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2ebpA1 LYS 29 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2ebpA1 LYS 29 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 2ebpA1 LYS 29 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2ebpA1 LEU 30 H 0.07 0.29 0.21 -0.55 8.37 8.39 2ebpA1 LEU 30 HA -0.06 0.09 0.68 -0.75 4.35 4.31 2ebpA1 LEU 30 HB2 -0.05 -0.14 0.17 -0.04 1.64 1.58 2ebpA1 LEU 30 HB3 -0.08 0.06 0.01 -0.04 1.64 1.59 2ebpA1 LEU 30 HG -0.08 0.15 -0.10 -0.04 1.64 1.58 2ebpA1 LEU 30 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.72 2ebpA1 LEU 30 HD23 -0.15 0.01 -0.20 -0.04 0.89 0.51 2ebpA1 LYS 31 H -0.05 0.20 0.15 -0.55 8.42 8.18 2ebpA1 LYS 31 HA -0.03 0.07 0.86 -0.75 4.32 4.47 2ebpA1 LYS 31 HB2 -0.03 0.04 -0.23 -0.04 1.87 1.61 2ebpA1 LYS 31 HB3 -0.03 0.03 -0.17 -0.04 1.79 1.58 2ebpA1 LYS 31 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.38 2ebpA1 LYS 31 HG3 -0.02 -0.00 -0.09 -0.04 1.46 1.31 2ebpA1 LYS 31 HD2 -0.02 0.00 -0.14 -0.04 1.69 1.50 2ebpA1 LYS 31 HD3 -0.02 0.15 -0.29 -0.04 1.68 1.49 2ebpA1 LYS 31 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 2ebpA1 LYS 31 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2ebpA1 LYS 32 H -0.02 0.08 -0.11 -0.55 8.42 7.81 2ebpA1 LYS 32 HA -0.00 0.15 0.10 -0.75 4.32 3.82 2ebpA1 LYS 32 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.72 2ebpA1 LYS 32 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 2ebpA1 LYS 32 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.28 2ebpA1 LYS 32 HG3 0.04 0.06 0.00 -0.04 1.46 1.53 2ebpA1 LYS 32 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 2ebpA1 LYS 32 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 2ebpA1 LYS 32 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 2ebpA1 LYS 32 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ebpA1 GLY 33 H 0.01 0.56 0.42 -0.55 8.43 8.87 2ebpA1 GLY 33 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 2ebpA1 GLY 33 HA3 0.00 0.14 0.80 -0.51 4.01 4.44 2ebpA1 ASP 34 H -0.01 0.04 0.30 -0.55 8.40 8.18 2ebpA1 ASP 34 HA -0.03 0.13 0.91 -0.75 4.63 4.88 2ebpA1 ASP 34 HB2 -0.05 -0.00 0.17 -0.04 2.71 2.79 2ebpA1 ASP 34 HB3 -0.06 0.04 0.02 -0.04 2.70 2.66 2ebpA1 ILE 35 H -0.04 0.16 0.16 -0.55 8.25 7.98 2ebpA1 ILE 35 HA -0.04 0.19 0.73 -0.75 4.18 4.30 2ebpA1 ILE 35 HB -0.05 -0.00 0.11 -0.04 1.89 1.91 2ebpA1 ILE 35 HG12 -0.02 0.01 0.00 -0.04 1.49 1.44 2ebpA1 ILE 35 HG13 -0.02 0.03 -0.02 -0.04 1.21 1.16 2ebpA1 ILE 35 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2ebpA1 ILE 35 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.65 2ebpA1 ILE 36 H -0.09 0.36 0.27 -0.55 8.25 8.24 2ebpA1 ILE 36 HA -0.17 0.28 0.95 -0.75 4.18 4.49 2ebpA1 ILE 36 HB -0.31 -0.04 0.04 -0.04 1.89 1.53 2ebpA1 ILE 36 HG12 -0.24 0.06 -0.24 -0.04 1.49 1.03 2ebpA1 ILE 36 HG13 -0.19 0.01 -0.65 -0.04 1.21 0.34 2ebpA1 ILE 36 HG23 -0.44 0.00 -0.41 -0.04 0.93 0.04 2ebpA1 ILE 36 HD13 -0.50 -0.02 -0.20 -0.04 0.88 0.12 2ebpA1 ASP 37 H -0.23 0.41 0.20 -0.55 8.40 8.24 2ebpA1 ASP 37 HA -0.26 0.14 0.67 -0.75 4.63 4.42 2ebpA1 ASP 37 HB2 -0.62 0.01 0.23 -0.04 2.71 2.30 2ebpA1 ASP 37 HB3 -1.68 0.05 0.01 -0.04 2.70 1.03 2ebpA1 ILE 38 H -0.06 0.40 0.29 -0.55 8.25 8.33 2ebpA1 ILE 38 HA 0.12 0.16 0.70 -0.75 4.18 4.41 2ebpA1 ILE 38 HB -0.03 -0.21 0.05 -0.04 1.89 1.66 2ebpA1 ILE 38 HG12 0.38 0.01 -0.18 -0.04 1.49 1.66 2ebpA1 ILE 38 HG13 0.09 0.10 -0.08 -0.04 1.21 1.28 2ebpA1 ILE 38 HG23 -0.12 0.01 -0.15 -0.04 0.93 0.64 2ebpA1 ILE 38 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.56 2ebpA1 ILE 39 H 0.11 0.71 0.46 -0.55 8.25 8.98 2ebpA1 ILE 39 HA 0.24 0.13 0.85 -0.75 4.18 4.66 2ebpA1 ILE 39 HB 0.11 -0.01 0.12 -0.04 1.89 2.07 2ebpA1 ILE 39 HG12 0.18 -0.00 -0.02 -0.04 1.49 1.60 2ebpA1 ILE 39 HG13 0.35 0.03 -0.09 -0.04 1.21 1.46 2ebpA1 ILE 39 HG23 0.09 -0.00 -0.04 -0.04 0.93 0.93 2ebpA1 ILE 39 HD13 0.09 0.06 -0.09 -0.04 0.88 0.90 2ebpA1 SER 40 H 0.05 0.27 0.29 -0.55 8.46 8.52 2ebpA1 SER 40 HA -0.03 0.17 0.77 -0.75 4.49 4.64 2ebpA1 SER 40 HB2 0.03 0.02 -0.19 -0.04 3.95 3.77 2ebpA1 SER 40 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 2ebpA1 LYS 41 H -0.09 0.21 0.03 -0.55 8.42 8.01 2ebpA1 LYS 41 HA -0.14 0.17 0.83 -0.75 4.32 4.42 2ebpA1 LYS 41 HB2 -0.41 -0.03 0.04 -0.04 1.87 1.43 2ebpA1 LYS 41 HB3 -0.70 0.11 -0.02 -0.04 1.79 1.14 2ebpA1 LYS 41 HG2 -2.09 0.00 -0.02 -0.04 1.46 -0.68 2ebpA1 LYS 41 HG3 -0.52 -0.04 -0.54 -0.04 1.46 0.32 2ebpA1 LYS 41 HD2 -0.77 -0.06 -0.16 -0.04 1.69 0.65 2ebpA1 LYS 41 HD3 -0.63 0.01 -0.14 -0.04 1.68 0.88 2ebpA1 LYS 41 HE2 -2.16 0.08 -0.07 -0.04 2.99 0.80 2ebpA1 LYS 41 HE3 -3.92 -0.04 -0.09 -0.04 2.99 -1.10 2ebpA1 PRO 42 HA 0.04 0.08 0.39 -0.51 4.44 4.44 2ebpA1 PRO 42 HB2 0.08 -0.05 -0.09 -0.04 2.28 2.18 2ebpA1 PRO 42 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 2ebpA1 PRO 42 HG2 0.19 0.01 -0.32 -0.04 2.03 1.87 2ebpA1 PRO 42 HG3 0.11 0.04 -0.06 -0.04 2.03 2.08 2ebpA1 PRO 42 HD2 0.34 0.14 0.09 -0.04 3.68 4.21 2ebpA1 PRO 42 HD3 0.10 0.06 -0.06 -0.04 3.65 3.71 2ebpA1 PRO 43 HA 0.06 0.11 0.43 -0.51 4.44 4.53 2ebpA1 PRO 43 HB2 0.03 0.03 -0.01 -0.04 2.28 2.28 2ebpA1 PRO 43 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2ebpA1 PRO 43 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2ebpA1 PRO 43 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2ebpA1 PRO 43 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 2ebpA1 PRO 43 HD3 0.03 0.15 0.19 -0.04 3.65 3.97 2ebpA1 MET 44 H 0.06 0.14 -0.18 -0.55 8.47 7.94 2ebpA1 MET 44 HA 0.04 0.15 0.75 -0.75 4.52 4.70 2ebpA1 MET 44 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 2ebpA1 MET 44 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.98 2ebpA1 MET 44 HG2 0.01 -0.04 -0.03 -0.04 2.63 2.54 2ebpA1 MET 44 HG3 0.01 0.12 0.07 -0.04 2.56 2.73 2ebpA1 MET 44 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2ebpA1 GLY 45 H 0.04 0.24 0.07 -0.55 8.43 8.24 2ebpA1 GLY 45 HA2 0.00 -0.02 0.27 -0.51 4.01 3.76 2ebpA1 GLY 45 HA3 0.04 0.19 0.77 -0.51 4.01 4.49 2ebpA1 THR 46 H -0.01 0.09 0.12 -0.55 8.28 7.93 2ebpA1 THR 46 HA -0.23 0.05 0.57 -0.75 4.39 4.02 2ebpA1 THR 46 HB -0.04 0.04 0.01 -0.04 4.32 4.29 2ebpA1 THR 46 HG23 -0.19 0.06 0.00 -0.04 1.22 1.06 2ebpA1 TRP 47 H -0.28 0.25 0.27 -0.55 7.97 7.66 2ebpA1 TRP 47 HA -0.11 0.25 0.91 -0.75 4.62 4.91 2ebpA1 TRP 47 HB2 -0.79 0.01 0.05 -0.04 3.23 2.47 2ebpA1 TRP 47 HB3 -0.22 0.01 0.05 -0.04 3.23 3.02 2ebpA1 TRP 47 HD1 -0.05 0.15 -0.34 -0.04 7.22 6.94 2ebpA1 TRP 47 HE1 -0.04 0.16 -0.12 -0.04 10.20 10.17 2ebpA1 TRP 47 HE3 -0.01 -0.01 -0.13 -0.04 7.59 7.41 2ebpA1 TRP 47 HZ2 -0.11 0.05 -0.04 -0.04 7.44 7.30 2ebpA1 TRP 47 HZ3 0.12 -0.04 -0.08 -0.04 7.13 7.09 2ebpA1 TRP 47 HH2 -0.03 -0.00 -0.03 -0.04 7.19 7.08 2ebpA1 MET 48 H 0.14 0.46 0.31 -0.55 8.47 8.84 2ebpA1 MET 48 HA 0.21 0.40 1.16 -0.75 4.52 5.53 2ebpA1 MET 48 HB2 0.10 0.01 -0.01 -0.04 2.15 2.20 2ebpA1 MET 48 HB3 0.10 -0.19 0.21 -0.04 2.03 2.11 2ebpA1 MET 48 HG2 0.09 -0.08 -0.05 -0.04 2.63 2.55 2ebpA1 MET 48 HG3 0.13 0.05 -0.01 -0.04 2.56 2.68 2ebpA1 MET 48 HE3 0.05 -0.02 -0.07 -0.04 2.10 2.02 2ebpA1 GLY 49 H 0.37 0.38 0.17 -0.55 8.43 8.81 2ebpA1 GLY 49 HA2 0.13 0.20 0.99 -0.51 4.01 4.82 2ebpA1 GLY 49 HA3 0.20 -0.00 0.04 -0.51 4.01 3.74 2ebpA1 LEU 50 H -0.08 0.73 0.28 -0.55 8.37 8.75 2ebpA1 LEU 50 HA -0.01 0.19 0.76 -0.75 4.35 4.54 2ebpA1 LEU 50 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 2ebpA1 LEU 50 HB3 -0.13 -0.01 0.12 -0.04 1.64 1.58 2ebpA1 LEU 50 HG -0.02 -0.12 -0.25 -0.04 1.64 1.21 2ebpA1 LEU 50 HD13 0.03 0.02 -0.29 -0.04 0.93 0.65 2ebpA1 LEU 50 HD23 0.03 0.01 -0.07 -0.04 0.89 0.83 2ebpA1 LEU 51 H -0.03 0.71 0.13 -0.55 8.37 8.64 2ebpA1 LEU 51 HA -0.08 0.06 0.78 -0.75 4.35 4.35 2ebpA1 LEU 51 HB2 -0.12 0.04 -0.12 -0.04 1.64 1.40 2ebpA1 LEU 51 HB3 -0.07 0.05 0.04 -0.04 1.64 1.61 2ebpA1 LEU 51 HG -0.05 0.01 -0.26 -0.04 1.64 1.30 2ebpA1 LEU 51 HD13 -0.07 0.00 0.06 -0.04 0.93 0.88 2ebpA1 LEU 51 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2ebpA1 ASN 52 H -0.04 0.16 0.14 -0.55 8.53 8.24 2ebpA1 ASN 52 HA -0.02 0.03 0.35 -0.75 4.76 4.37 2ebpA1 ASN 52 HB2 -0.02 0.25 -0.04 -0.04 2.88 3.03 2ebpA1 ASN 52 HB3 -0.01 0.02 0.22 -0.04 2.79 2.98 2ebpA1 ASN 52 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.98 2ebpA1 ASN 52 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2ebpA1 ASN 53 H -0.01 0.02 -0.11 -0.55 8.53 7.88 2ebpA1 ASN 53 HA 0.01 -0.02 0.23 -0.75 4.76 4.22 2ebpA1 ASN 53 HB2 0.00 0.26 -0.12 -0.04 2.88 2.98 2ebpA1 ASN 53 HB3 0.01 -0.00 0.22 -0.04 2.79 2.98 2ebpA1 ASN 53 HD21 0.00 0.07 -0.12 -0.04 7.03 6.94 2ebpA1 ASN 53 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2ebpA1 LYS 54 H -0.00 -0.06 -0.60 -0.55 8.42 7.21 2ebpA1 LYS 54 HA 0.02 0.10 0.70 -0.75 4.32 4.38 2ebpA1 LYS 54 HB2 0.01 0.11 -0.17 -0.04 1.87 1.77 2ebpA1 LYS 54 HB3 -0.00 0.17 0.08 -0.04 1.79 2.00 2ebpA1 LYS 54 HG2 0.02 -0.07 -0.25 -0.04 1.46 1.12 2ebpA1 LYS 54 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 2ebpA1 LYS 54 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2ebpA1 LYS 54 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2ebpA1 LYS 54 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 2ebpA1 LYS 54 HE3 0.02 0.18 -0.05 -0.04 2.99 3.10 2ebpA1 VAL 55 H 0.03 0.20 0.09 -0.55 8.24 8.02 2ebpA1 VAL 55 HA 0.04 0.32 1.10 -0.75 4.13 4.84 2ebpA1 VAL 55 HB 0.05 -0.10 -0.09 -0.04 2.12 1.94 2ebpA1 VAL 55 HG13 0.05 0.00 0.07 -0.04 0.97 1.05 2ebpA1 VAL 55 HG23 0.09 0.03 -0.24 -0.04 0.95 0.78 2ebpA1 GLY 56 H 0.09 0.33 0.22 -0.55 8.43 8.53 2ebpA1 GLY 56 HA2 0.07 0.15 0.87 -0.51 4.01 4.59 2ebpA1 GLY 56 HA3 0.07 0.22 0.44 -0.51 4.01 4.23 2ebpA1 THR 57 H 0.09 0.34 0.24 -0.55 8.28 8.40 2ebpA1 THR 57 HA 0.14 0.40 1.13 -0.75 4.39 5.31 2ebpA1 THR 57 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 2ebpA1 THR 57 HG23 0.05 0.04 -0.18 -0.04 1.22 1.08 2ebpA1 PHE 58 H -0.12 0.50 0.26 -0.55 8.34 8.43 2ebpA1 PHE 58 HA -0.06 0.11 0.73 -0.75 4.62 4.64 2ebpA1 PHE 58 HB2 0.02 0.01 0.01 -0.04 3.15 3.15 2ebpA1 PHE 58 HB3 -0.00 0.06 -0.25 -0.04 3.06 2.83 2ebpA1 PHE 58 HD2 0.08 0.08 -0.27 -0.04 7.28 7.13 2ebpA1 PHE 58 HE2 0.21 -0.04 -0.35 -0.04 7.38 7.16 2ebpA1 PHE 58 HZ 0.25 0.00 -0.27 -0.04 7.32 7.26 2ebpA1 LYS 59 H 0.11 0.15 0.13 -0.55 8.42 8.26 2ebpA1 LYS 59 HA -0.57 0.15 0.69 -0.75 4.32 3.83 2ebpA1 LYS 59 HB2 -0.41 0.08 0.10 -0.04 1.87 1.60 2ebpA1 LYS 59 HB3 -0.97 -0.07 0.01 -0.04 1.79 0.73 2ebpA1 LYS 59 HG2 -0.85 0.07 0.04 -0.04 1.46 0.68 2ebpA1 LYS 59 HG3 -1.43 -0.21 0.18 -0.04 1.46 -0.04 2ebpA1 LYS 59 HD2 -0.54 0.02 0.02 -0.04 1.69 1.15 2ebpA1 LYS 59 HD3 -0.38 0.04 -0.01 -0.04 1.68 1.29 2ebpA1 LYS 59 HE2 -0.28 0.03 -0.02 -0.04 2.99 2.68 2ebpA1 LYS 59 HE3 -0.49 0.02 0.01 -0.04 2.99 2.49 2ebpA1 PHE 60 H -1.38 0.19 0.20 -0.55 8.34 6.80 2ebpA1 PHE 60 HA -0.16 0.15 0.54 -0.75 4.62 4.39 2ebpA1 PHE 60 HB2 -0.33 0.07 0.02 -0.04 3.15 2.87 2ebpA1 PHE 60 HB3 -1.28 0.06 0.07 -0.04 3.06 1.87 2ebpA1 PHE 60 HD2 -0.71 0.07 -0.03 -0.04 7.28 6.56 2ebpA1 PHE 60 HE2 -0.29 0.06 0.02 -0.04 7.38 7.13 2ebpA1 PHE 60 HZ -0.20 0.02 0.02 -0.04 7.32 7.12 2ebpA1 ILE 61 H -0.87 0.01 -0.02 -0.55 8.25 6.82 2ebpA1 ILE 61 HA 0.05 0.16 0.40 -0.75 4.18 4.04 2ebpA1 ILE 61 HB -0.15 0.07 0.06 -0.04 1.89 1.83 2ebpA1 ILE 61 HG12 -0.97 -0.18 0.01 -0.04 1.49 0.31 2ebpA1 ILE 61 HG13 -1.08 0.08 -0.29 -0.04 1.21 -0.12 2ebpA1 ILE 61 HG23 -0.28 -0.01 0.05 -0.04 0.93 0.66 2ebpA1 ILE 61 HD13 -0.46 0.02 -0.03 -0.04 0.88 0.36 2ebpA1 TYR 62 H -0.24 -0.00 -0.73 -0.55 8.29 6.77 2ebpA1 TYR 62 HA -0.18 0.12 0.56 -0.75 4.56 4.31 2ebpA1 TYR 62 HB2 -0.03 0.13 -0.02 -0.04 3.06 3.09 2ebpA1 TYR 62 HB3 -0.13 0.00 0.01 -0.04 2.98 2.81 2ebpA1 TYR 62 HD2 -0.10 -0.01 -0.05 -0.04 7.15 6.95 2ebpA1 TYR 62 HE2 -0.14 0.02 -0.04 -0.04 6.85 6.64 2ebpA1 VAL 63 H 0.19 0.17 -0.29 -0.55 8.24 7.77 2ebpA1 VAL 63 HA 0.20 0.14 1.05 -0.75 4.13 4.76 2ebpA1 VAL 63 HB 0.20 -0.00 -0.08 -0.04 2.12 2.20 2ebpA1 VAL 63 HG13 0.17 0.00 -0.26 -0.04 0.97 0.84 2ebpA1 VAL 63 HG23 0.43 -0.01 -0.12 -0.04 0.95 1.22 2ebpA1 ASP 64 H 0.20 0.41 0.20 -0.55 8.40 8.67 2ebpA1 ASP 64 HA 0.16 0.21 0.97 -0.75 4.63 5.21 2ebpA1 ASP 64 HB2 0.13 -0.04 0.11 -0.04 2.71 2.87 2ebpA1 ASP 64 HB3 0.09 0.04 -0.02 -0.04 2.70 2.76 2ebpA1 VAL 65 H 0.19 0.20 0.05 -0.55 8.24 8.13 2ebpA1 VAL 65 HA 0.18 0.02 0.45 -0.75 4.13 4.03 2ebpA1 VAL 65 HB 0.15 0.00 0.13 -0.04 2.12 2.36 2ebpA1 VAL 65 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 2ebpA1 VAL 65 HG23 0.44 0.01 0.00 -0.04 0.95 1.36 2ebpA1 LEU 66 H 0.08 0.26 0.35 -0.55 8.37 8.52 2ebpA1 LEU 66 HA 0.05 0.13 0.76 -0.75 4.35 4.54 2ebpA1 LEU 66 HB2 0.04 -0.01 0.22 -0.04 1.64 1.85 2ebpA1 LEU 66 HB3 0.04 0.01 0.03 -0.04 1.64 1.67 2ebpA1 LEU 66 HG 0.07 0.11 0.20 -0.04 1.64 1.98 2ebpA1 LEU 66 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 2ebpA1 LEU 66 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 2ebpA1 SER 67 H 0.03 0.28 0.09 -0.55 8.46 8.32 2ebpA1 SER 67 HA 0.02 0.13 0.92 -0.75 4.49 4.81 2ebpA1 SER 67 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.90 2ebpA1 SER 67 HB3 0.03 0.01 -0.07 -0.04 3.93 3.85 2ebpA1 SER 68 H 0.01 0.19 0.08 -0.55 8.46 8.20 2ebpA1 SER 68 HA 0.01 0.01 0.33 -0.75 4.49 4.09 2ebpA1 SER 68 HB2 0.01 -0.04 0.16 -0.04 3.95 4.03 2ebpA1 SER 68 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 2ebpA1 GLY 69 H 0.01 -0.01 -0.13 -0.55 8.43 7.76 2ebpA1 GLY 69 HA2 0.01 -0.02 0.25 -0.51 4.01 3.74 2ebpA1 GLY 69 HA3 0.01 0.27 0.90 -0.51 4.01 4.67 2ebpA1 PRO 70 HA 0.00 0.07 0.46 -0.51 4.44 4.46 2ebpA1 PRO 70 HB2 0.00 0.04 0.01 -0.04 2.28 2.28 2ebpA1 PRO 70 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 2ebpA1 PRO 70 HG2 0.00 -0.05 0.17 -0.04 2.03 2.11 2ebpA1 PRO 70 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2ebpA1 PRO 70 HD2 0.00 0.17 0.25 -0.04 3.68 4.07 2ebpA1 PRO 70 HD3 0.00 0.10 0.17 -0.04 3.65 3.89 2ebpA1 SER 71 H 0.00 0.08 0.04 -0.55 8.46 8.04 2ebpA1 SER 71 HA 0.00 0.17 0.77 -0.75 4.49 4.68 2ebpA1 SER 71 HB2 0.00 0.03 0.03 -0.04 3.95 3.98 2ebpA1 SER 71 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2ebpA1 SER 72 H 0.00 0.25 0.18 -0.55 8.46 8.35 2ebpA1 SER 72 HA 0.00 0.10 0.51 -0.75 4.49 4.36 2ebpA1 SER 72 HB2 0.00 0.02 -0.19 -0.04 3.95 3.75 2ebpA1 SER 72 HB3 0.00 -0.07 -0.01 -0.04 3.93 3.82 2ebpA1 GLY 73 H 0.00 0.13 0.04 -0.55 8.43 8.05 2ebpA1 GLY 73 HA2 0.00 0.26 0.78 -0.51 4.01 4.54 2ebpA1 GLY 73 HA3 0.00 0.05 0.16 -0.51 4.01 3.72