============================================================================= 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 6.305 -6.085 8.149 -99.200 -91.000 HIS 15 0.900 -5.130 1.761 -6.294 -99.200 -91.000 PHE 18 1.000 1.556 11.192 -2.867 -99.200 -91.000 TYR 23 0.840 11.099 21.662 -1.639 -99.200 -91.000 TRP 47 1.040 -4.376 2.969 6.426 -99.200 -91.000 TRP6 47 1.020 -4.892 1.004 5.227 -99.200 -91.000 PHE 58 1.000 0.734 3.122 3.046 -99.200 -91.000 PHE 60 1.000 -7.820 4.673 3.787 -99.200 -91.000 TYR 62 0.840 -3.211 8.003 -2.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ebpA10 GLY 1 HA2 -0.06 -0.02 0.11 -0.51 4.01 3.53 2ebpA10 GLY 1 HA3 -0.04 0.01 0.17 -0.51 4.01 3.64 2ebpA10 SER 2 H -0.04 0.05 0.06 -0.55 8.46 7.99 2ebpA10 SER 2 HA -0.02 0.17 0.76 -0.75 4.49 4.64 2ebpA10 SER 2 HB2 -0.02 -0.08 0.17 -0.04 3.95 3.98 2ebpA10 SER 2 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.86 2ebpA10 SER 3 H -0.03 0.05 0.10 -0.55 8.46 8.03 2ebpA10 SER 3 HA -0.02 0.04 0.61 -0.75 4.49 4.37 2ebpA10 SER 3 HB2 -0.03 -0.03 0.10 -0.04 3.95 3.96 2ebpA10 SER 3 HB3 -0.03 0.02 0.21 -0.04 3.93 4.08 2ebpA10 GLY 4 H -0.02 0.16 0.12 -0.55 8.43 8.15 2ebpA10 GLY 4 HA2 -0.02 -0.08 0.35 -0.51 4.01 3.75 2ebpA10 GLY 4 HA3 -0.03 0.19 0.63 -0.51 4.01 4.29 2ebpA10 SER 5 H -0.01 0.03 0.10 -0.55 8.46 8.03 2ebpA10 SER 5 HA -0.01 0.29 0.66 -0.75 4.49 4.68 2ebpA10 SER 5 HB2 -0.00 -0.10 0.16 -0.04 3.95 3.97 2ebpA10 SER 5 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2ebpA10 SER 6 H 0.00 0.01 0.09 -0.55 8.46 8.02 2ebpA10 SER 6 HA 0.03 0.03 0.34 -0.75 4.49 4.14 2ebpA10 SER 6 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2ebpA10 SER 6 HB3 0.06 0.04 -0.01 -0.04 3.93 3.98 2ebpA10 GLY 7 H -0.02 0.01 -0.47 -0.55 8.43 7.40 2ebpA10 GLY 7 HA2 -0.13 0.07 0.17 -0.51 4.01 3.61 2ebpA10 GLY 7 HA3 -0.17 0.18 0.81 -0.51 4.01 4.32 2ebpA10 PHE 8 H 0.14 0.17 -0.30 -0.55 8.34 7.79 2ebpA10 PHE 8 HA -0.01 0.17 0.64 -0.75 4.62 4.67 2ebpA10 PHE 8 HB2 0.01 -0.02 -0.07 -0.04 3.15 3.02 2ebpA10 PHE 8 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 2ebpA10 PHE 8 HD2 0.01 0.04 -0.20 -0.04 7.28 7.10 2ebpA10 PHE 8 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2ebpA10 PHE 8 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.24 2ebpA10 CYS 9 H 0.15 0.58 0.30 -0.55 8.50 8.98 2ebpA10 CYS 9 HA 0.01 0.05 0.47 -0.75 4.58 4.36 2ebpA10 CYS 9 HB2 -0.02 0.14 0.05 -0.04 2.97 3.11 2ebpA10 CYS 9 HB3 -0.07 -0.05 -0.06 -0.04 2.97 2.75 2ebpA10 GLY 10 H 0.09 0.26 0.15 -0.55 8.43 8.38 2ebpA10 GLY 10 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 2ebpA10 GLY 10 HA3 0.05 0.08 0.32 -0.51 4.01 3.95 2ebpA10 ARG 11 H 0.06 0.30 0.17 -0.55 8.46 8.44 2ebpA10 ARG 11 HA 0.04 0.21 1.01 -0.75 4.34 4.85 2ebpA10 ARG 11 HB2 -0.00 -0.01 -0.12 -0.04 1.90 1.73 2ebpA10 ARG 11 HB3 0.03 0.05 0.02 -0.04 1.80 1.86 2ebpA10 ARG 11 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.59 2ebpA10 ARG 11 HG3 -0.04 -0.01 -0.06 -0.04 1.67 1.51 2ebpA10 ARG 11 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 2ebpA10 ARG 11 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2ebpA10 ALA 12 H 0.07 0.28 0.24 -0.55 8.40 8.44 2ebpA10 ALA 12 HA 0.12 0.18 0.85 -0.75 4.34 4.75 2ebpA10 ALA 12 HB3 0.24 0.00 -0.25 -0.04 1.41 1.36 2ebpA10 ARG 13 H 0.10 0.35 0.16 -0.55 8.46 8.52 2ebpA10 ARG 13 HA 0.03 0.20 0.85 -0.75 4.34 4.67 2ebpA10 ARG 13 HB2 0.05 0.01 0.03 -0.04 1.90 1.96 2ebpA10 ARG 13 HB3 0.08 -0.00 0.10 -0.04 1.80 1.94 2ebpA10 ARG 13 HG2 0.04 0.05 -0.13 -0.04 1.67 1.59 2ebpA10 ARG 13 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.59 2ebpA10 ARG 13 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2ebpA10 ARG 13 HD3 0.03 0.00 -0.04 -0.04 3.22 3.18 2ebpA10 VAL 14 H 0.00 0.41 0.29 -0.55 8.24 8.39 2ebpA10 VAL 14 HA -0.09 0.14 0.55 -0.75 4.13 3.98 2ebpA10 VAL 14 HB -0.03 -0.12 0.35 -0.04 2.12 2.27 2ebpA10 VAL 14 HG13 -0.07 -0.07 -0.49 -0.04 0.97 0.29 2ebpA10 VAL 14 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2ebpA10 HIS 15 H -0.44 0.55 0.41 -0.55 8.41 8.38 2ebpA10 HIS 15 HA 0.02 0.12 0.82 -0.75 4.63 4.83 2ebpA10 HIS 15 HB2 0.03 -0.02 0.08 -0.04 3.26 3.31 2ebpA10 HIS 15 HB3 0.03 -0.02 0.04 -0.04 3.20 3.22 2ebpA10 HIS 15 HD2 0.05 -0.18 0.03 -0.04 6.97 6.82 2ebpA10 HIS 15 HE1 0.07 0.06 0.08 -0.04 7.75 7.92 2ebpA10 THR 16 H -0.35 0.23 0.06 -0.55 8.28 7.68 2ebpA10 THR 16 HA 0.02 0.15 0.91 -0.75 4.39 4.72 2ebpA10 THR 16 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 2ebpA10 THR 16 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 2ebpA10 ASP 17 H -0.03 0.15 0.01 -0.55 8.40 7.99 2ebpA10 ASP 17 HA -0.05 0.05 0.09 -0.75 4.63 3.97 2ebpA10 ASP 17 HB2 -0.05 0.12 0.01 -0.04 2.71 2.75 2ebpA10 ASP 17 HB3 -0.03 -0.28 0.12 -0.04 2.70 2.47 2ebpA10 PHE 18 H 0.00 0.40 0.21 -0.55 8.34 8.40 2ebpA10 PHE 18 HA -0.18 0.12 0.89 -0.75 4.62 4.69 2ebpA10 PHE 18 HB2 -0.58 0.02 -0.09 -0.04 3.15 2.46 2ebpA10 PHE 18 HB3 -0.34 -0.02 0.13 -0.04 3.06 2.78 2ebpA10 PHE 18 HD2 -0.15 0.02 0.02 -0.04 7.28 7.13 2ebpA10 PHE 18 HE2 -0.00 0.04 -0.07 -0.04 7.38 7.30 2ebpA10 PHE 18 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.19 2ebpA10 THR 19 H -0.40 0.16 0.05 -0.55 8.28 7.53 2ebpA10 THR 19 HA -0.34 0.21 0.94 -0.75 4.39 4.44 2ebpA10 THR 19 HB -0.21 -0.06 0.17 -0.04 4.32 4.18 2ebpA10 THR 19 HG23 -0.15 0.06 -0.08 -0.04 1.22 1.01 2ebpA10 PRO 20 HA -0.39 -0.02 0.39 -0.51 4.44 3.90 2ebpA10 PRO 20 HB2 0.03 0.05 0.10 -0.04 2.28 2.42 2ebpA10 PRO 20 HB3 0.17 -0.08 0.07 -0.04 2.02 2.14 2ebpA10 PRO 20 HG2 -0.05 0.13 -0.05 -0.04 2.03 2.02 2ebpA10 PRO 20 HG3 0.14 0.21 -0.15 -0.04 2.03 2.19 2ebpA10 PRO 20 HD2 -0.22 0.03 0.23 -0.04 3.68 3.68 2ebpA10 PRO 20 HD3 -0.53 0.24 0.04 -0.04 3.65 3.37 2ebpA10 SER 21 H 0.01 0.01 0.16 -0.55 8.46 8.10 2ebpA10 SER 21 HA 0.01 0.15 0.44 -0.75 4.49 4.33 2ebpA10 SER 21 HB2 0.23 0.03 0.16 -0.04 3.95 4.33 2ebpA10 SER 21 HB3 0.08 0.03 0.18 -0.04 3.93 4.18 2ebpA10 PRO 22 HA -0.11 0.19 0.36 -0.51 4.44 4.37 2ebpA10 PRO 22 HB2 -0.39 0.03 -0.02 -0.04 2.28 1.85 2ebpA10 PRO 22 HB3 -0.18 0.06 0.09 -0.04 2.02 1.95 2ebpA10 PRO 22 HG2 -0.93 -0.01 0.05 -0.04 2.03 1.10 2ebpA10 PRO 22 HG3 -0.21 0.06 0.07 -0.04 2.03 1.91 2ebpA10 PRO 22 HD2 0.14 0.01 0.24 -0.04 3.68 4.03 2ebpA10 PRO 22 HD3 -0.04 0.22 0.20 -0.04 3.65 3.99 2ebpA10 TYR 23 H 0.11 0.01 -0.27 -0.55 8.29 7.59 2ebpA10 TYR 23 HA 0.00 0.17 0.55 -0.75 4.56 4.52 2ebpA10 TYR 23 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.98 2ebpA10 TYR 23 HB3 0.00 0.02 0.04 -0.04 2.98 3.01 2ebpA10 TYR 23 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.11 2ebpA10 TYR 23 HE2 -0.01 0.01 0.01 -0.04 6.85 6.83 2ebpA10 ASP 24 H 0.14 0.03 -0.31 -0.55 8.40 7.70 2ebpA10 ASP 24 HA 0.08 0.04 0.65 -0.75 4.63 4.65 2ebpA10 ASP 24 HB2 0.10 -0.06 0.09 -0.04 2.71 2.80 2ebpA10 ASP 24 HB3 0.09 0.10 0.17 -0.04 2.70 3.02 2ebpA10 THR 25 H 0.05 0.19 0.17 -0.55 8.28 8.15 2ebpA10 THR 25 HA 0.03 0.26 0.52 -0.75 4.39 4.45 2ebpA10 THR 25 HB 0.02 0.06 -0.01 -0.04 4.32 4.36 2ebpA10 THR 25 HG23 0.04 -0.05 0.02 -0.04 1.22 1.19 2ebpA10 ASP 26 H 0.06 -0.05 -0.08 -0.55 8.40 7.78 2ebpA10 ASP 26 HA 0.06 0.12 0.39 -0.75 4.63 4.45 2ebpA10 ASP 26 HB2 0.08 -0.05 0.05 -0.04 2.71 2.74 2ebpA10 ASP 26 HB3 0.07 0.02 0.04 -0.04 2.70 2.79 2ebpA10 SER 27 H 0.10 -0.02 -0.22 -0.55 8.46 7.77 2ebpA10 SER 27 HA 0.16 0.06 0.51 -0.75 4.49 4.47 2ebpA10 SER 27 HB2 0.17 -0.01 0.10 -0.04 3.95 4.17 2ebpA10 SER 27 HB3 0.37 0.11 0.01 -0.04 3.93 4.38 2ebpA10 LEU 28 H 0.15 0.13 0.34 -0.55 8.37 8.44 2ebpA10 LEU 28 HA 0.06 0.11 0.37 -0.75 4.35 4.14 2ebpA10 LEU 28 HB2 0.05 -0.07 -0.02 -0.04 1.64 1.56 2ebpA10 LEU 28 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2ebpA10 LEU 28 HG 0.11 -0.07 0.14 -0.04 1.64 1.78 2ebpA10 LEU 28 HD13 0.03 -0.05 -0.01 -0.04 0.93 0.85 2ebpA10 LEU 28 HD23 0.04 0.04 -0.20 -0.04 0.89 0.73 2ebpA10 LYS 29 H 0.02 0.12 0.14 -0.55 8.42 8.14 2ebpA10 LYS 29 HA 0.03 0.21 0.73 -0.75 4.32 4.54 2ebpA10 LYS 29 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 2ebpA10 LYS 29 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.77 2ebpA10 LYS 29 HG2 -0.04 -0.05 -0.22 -0.04 1.46 1.10 2ebpA10 LYS 29 HG3 -0.08 0.08 0.06 -0.04 1.46 1.48 2ebpA10 LYS 29 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.61 2ebpA10 LYS 29 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 2ebpA10 LYS 29 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 2ebpA10 LYS 29 HE3 -0.07 -0.01 -0.08 -0.04 2.99 2.79 2ebpA10 LEU 30 H 0.09 0.57 0.33 -0.55 8.37 8.81 2ebpA10 LEU 30 HA -0.03 0.14 0.81 -0.75 4.35 4.52 2ebpA10 LEU 30 HB2 0.04 -0.16 0.23 -0.04 1.64 1.71 2ebpA10 LEU 30 HB3 -0.03 0.01 -0.00 -0.04 1.64 1.58 2ebpA10 LEU 30 HG 0.17 0.21 -0.02 -0.04 1.64 1.96 2ebpA10 LEU 30 HD13 0.04 -0.04 -0.02 -0.04 0.93 0.87 2ebpA10 LEU 30 HD23 -0.09 0.01 -0.25 -0.04 0.89 0.52 2ebpA10 LYS 31 H -0.04 0.24 0.09 -0.55 8.42 8.16 2ebpA10 LYS 31 HA -0.03 0.08 0.78 -0.75 4.32 4.40 2ebpA10 LYS 31 HB2 -0.03 0.05 -0.28 -0.04 1.87 1.56 2ebpA10 LYS 31 HB3 -0.03 0.03 -0.18 -0.04 1.79 1.57 2ebpA10 LYS 31 HG2 -0.02 0.13 -0.20 -0.04 1.46 1.33 2ebpA10 LYS 31 HG3 -0.03 -0.12 0.04 -0.04 1.46 1.32 2ebpA10 LYS 31 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2ebpA10 LYS 31 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.51 2ebpA10 LYS 31 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2ebpA10 LYS 31 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 2ebpA10 LYS 32 H -0.02 0.11 0.00 -0.55 8.42 7.96 2ebpA10 LYS 32 HA -0.00 0.15 0.21 -0.75 4.32 3.92 2ebpA10 LYS 32 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.84 2ebpA10 LYS 32 HB3 -0.00 0.00 0.14 -0.04 1.79 1.90 2ebpA10 LYS 32 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2ebpA10 LYS 32 HG3 0.03 0.10 -0.00 -0.04 1.46 1.55 2ebpA10 LYS 32 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 2ebpA10 LYS 32 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 2ebpA10 LYS 32 HE2 0.02 -0.05 0.03 -0.04 2.99 2.96 2ebpA10 LYS 32 HE3 0.04 -0.00 0.06 -0.04 2.99 3.05 2ebpA10 GLY 33 H 0.00 0.44 0.40 -0.55 8.43 8.73 2ebpA10 GLY 33 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 2ebpA10 GLY 33 HA3 -0.00 0.16 0.85 -0.51 4.01 4.51 2ebpA10 ASP 34 H -0.01 0.07 0.31 -0.55 8.40 8.21 2ebpA10 ASP 34 HA -0.03 0.16 0.94 -0.75 4.63 4.95 2ebpA10 ASP 34 HB2 -0.04 -0.05 0.15 -0.04 2.71 2.72 2ebpA10 ASP 34 HB3 -0.05 0.06 0.01 -0.04 2.70 2.68 2ebpA10 ILE 35 H -0.04 0.16 0.17 -0.55 8.25 7.99 2ebpA10 ILE 35 HA -0.03 0.24 0.81 -0.75 4.18 4.45 2ebpA10 ILE 35 HB -0.05 -0.01 0.11 -0.04 1.89 1.90 2ebpA10 ILE 35 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 2ebpA10 ILE 35 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 2ebpA10 ILE 35 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.72 2ebpA10 ILE 35 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.69 2ebpA10 ILE 36 H -0.04 0.33 0.26 -0.55 8.25 8.26 2ebpA10 ILE 36 HA -0.12 0.24 0.94 -0.75 4.18 4.48 2ebpA10 ILE 36 HB -0.15 -0.03 0.03 -0.04 1.89 1.70 2ebpA10 ILE 36 HG12 -0.24 0.07 -0.24 -0.04 1.49 1.03 2ebpA10 ILE 36 HG13 -0.15 -0.02 -0.60 -0.04 1.21 0.39 2ebpA10 ILE 36 HG23 -0.38 0.01 -0.35 -0.04 0.93 0.16 2ebpA10 ILE 36 HD13 -0.44 -0.01 -0.19 -0.04 0.88 0.19 2ebpA10 ASP 37 H -0.15 0.47 0.19 -0.55 8.40 8.36 2ebpA10 ASP 37 HA -0.20 0.15 0.61 -0.75 4.63 4.43 2ebpA10 ASP 37 HB2 -0.41 0.06 0.28 -0.04 2.71 2.60 2ebpA10 ASP 37 HB3 -1.22 -0.00 0.04 -0.04 2.70 1.49 2ebpA10 ILE 38 H 0.07 0.54 0.38 -0.55 8.25 8.69 2ebpA10 ILE 38 HA 0.25 0.11 0.52 -0.75 4.18 4.31 2ebpA10 ILE 38 HB 0.07 -0.15 0.17 -0.04 1.89 1.94 2ebpA10 ILE 38 HG12 0.50 0.00 -0.13 -0.04 1.49 1.82 2ebpA10 ILE 38 HG13 0.21 0.15 -0.01 -0.04 1.21 1.53 2ebpA10 ILE 38 HG23 -0.13 0.00 -0.25 -0.04 0.93 0.51 2ebpA10 ILE 38 HD13 0.27 -0.02 -0.24 -0.04 0.88 0.85 2ebpA10 ILE 39 H 0.21 0.36 0.48 -0.55 8.25 8.74 2ebpA10 ILE 39 HA 0.19 0.05 0.62 -0.75 4.18 4.29 2ebpA10 ILE 39 HB 0.11 0.01 -0.01 -0.04 1.89 1.96 2ebpA10 ILE 39 HG12 0.39 0.02 -0.02 -0.04 1.49 1.84 2ebpA10 ILE 39 HG13 0.31 0.12 0.16 -0.04 1.21 1.76 2ebpA10 ILE 39 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 2ebpA10 ILE 39 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.89 2ebpA10 SER 40 H 0.02 0.34 0.09 -0.55 8.46 8.37 2ebpA10 SER 40 HA -0.11 0.11 0.62 -0.75 4.49 4.36 2ebpA10 SER 40 HB2 -0.03 0.06 -0.25 -0.04 3.95 3.68 2ebpA10 SER 40 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 2ebpA10 LYS 41 H -0.30 0.21 0.02 -0.55 8.42 7.79 2ebpA10 LYS 41 HA -1.08 0.17 1.00 -0.75 4.32 3.66 2ebpA10 LYS 41 HB2 -1.81 0.09 -0.00 -0.04 1.87 0.10 2ebpA10 LYS 41 HB3 -1.28 -0.06 -0.07 -0.04 1.79 0.34 2ebpA10 LYS 41 HG2 -0.37 -0.06 0.08 -0.04 1.46 1.07 2ebpA10 LYS 41 HG3 -0.43 0.05 0.10 -0.04 1.46 1.13 2ebpA10 LYS 41 HD2 -0.43 -0.05 -0.10 -0.04 1.69 1.07 2ebpA10 LYS 41 HD3 -0.22 0.03 -0.06 -0.04 1.68 1.38 2ebpA10 LYS 41 HE2 -0.24 0.02 -0.04 -0.04 2.99 2.68 2ebpA10 LYS 41 HE3 -0.65 0.00 -0.06 -0.04 2.99 2.24 2ebpA10 PRO 42 HA -0.11 0.07 0.41 -0.51 4.44 4.31 2ebpA10 PRO 42 HB2 0.03 -0.01 0.11 -0.04 2.28 2.37 2ebpA10 PRO 42 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.05 2ebpA10 PRO 42 HG2 0.22 -0.04 -0.16 -0.04 2.03 2.01 2ebpA10 PRO 42 HG3 0.07 0.14 0.14 -0.04 2.03 2.33 2ebpA10 PRO 42 HD2 -0.57 0.00 0.23 -0.04 3.68 3.31 2ebpA10 PRO 42 HD3 -0.19 0.15 0.02 -0.04 3.65 3.59 2ebpA10 PRO 43 HA -0.03 0.10 0.43 -0.51 4.44 4.43 2ebpA10 PRO 43 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 2ebpA10 PRO 43 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 2ebpA10 PRO 43 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2ebpA10 PRO 43 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2ebpA10 PRO 43 HD2 -0.01 0.12 0.25 -0.04 3.68 3.99 2ebpA10 PRO 43 HD3 -0.04 0.14 0.20 -0.04 3.65 3.91 2ebpA10 MET 44 H 0.07 0.20 -0.21 -0.55 8.47 7.98 2ebpA10 MET 44 HA 0.13 0.11 0.38 -0.75 4.52 4.39 2ebpA10 MET 44 HB2 0.07 -0.07 0.09 -0.04 2.15 2.21 2ebpA10 MET 44 HB3 0.04 0.18 -0.14 -0.04 2.03 2.07 2ebpA10 MET 44 HG2 0.03 -0.07 -0.15 -0.04 2.63 2.41 2ebpA10 MET 44 HG3 0.05 0.00 -0.25 -0.04 2.56 2.32 2ebpA10 MET 44 HE3 0.01 0.02 -0.09 -0.04 2.10 2.00 2ebpA10 GLY 45 H 0.17 0.13 0.11 -0.55 8.43 8.30 2ebpA10 GLY 45 HA2 0.06 -0.00 0.32 -0.51 4.01 3.88 2ebpA10 GLY 45 HA3 0.09 0.15 0.83 -0.51 4.01 4.57 2ebpA10 THR 46 H 0.10 0.17 0.19 -0.55 8.28 8.20 2ebpA10 THR 46 HA -0.03 0.11 0.88 -0.75 4.39 4.60 2ebpA10 THR 46 HB 0.05 0.05 0.03 -0.04 4.32 4.41 2ebpA10 THR 46 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 2ebpA10 TRP 47 H -0.06 0.47 0.31 -0.55 7.97 8.14 2ebpA10 TRP 47 HA -0.12 0.25 0.98 -0.75 4.62 4.97 2ebpA10 TRP 47 HB2 -0.97 0.17 0.02 -0.04 3.23 2.41 2ebpA10 TRP 47 HB3 -0.48 -0.02 0.04 -0.04 3.23 2.74 2ebpA10 TRP 47 HD1 0.01 0.05 -0.82 -0.04 7.22 6.42 2ebpA10 TRP 47 HE1 -0.25 0.13 -0.23 -0.04 10.20 9.80 2ebpA10 TRP 47 HE3 0.01 0.01 -0.14 -0.04 7.59 7.42 2ebpA10 TRP 47 HZ2 -0.46 0.06 -0.08 -0.04 7.44 6.92 2ebpA10 TRP 47 HZ3 0.11 -0.00 -0.10 -0.04 7.13 7.10 2ebpA10 TRP 47 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.06 2ebpA10 MET 48 H 0.07 0.44 0.31 -0.55 8.47 8.74 2ebpA10 MET 48 HA 0.29 0.21 0.95 -0.75 4.52 5.22 2ebpA10 MET 48 HB2 0.10 0.06 -0.02 -0.04 2.15 2.24 2ebpA10 MET 48 HB3 0.07 -0.02 0.16 -0.04 2.03 2.20 2ebpA10 MET 48 HG2 0.15 -0.10 -0.16 -0.04 2.63 2.47 2ebpA10 MET 48 HG3 0.13 0.28 0.15 -0.04 2.56 3.08 2ebpA10 MET 48 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 2ebpA10 GLY 49 H 0.33 0.27 0.16 -0.55 8.43 8.65 2ebpA10 GLY 49 HA2 0.23 -0.00 0.70 -0.51 4.01 4.43 2ebpA10 GLY 49 HA3 0.27 0.06 0.15 -0.51 4.01 3.98 2ebpA10 LEU 50 H 0.10 0.47 0.27 -0.55 8.37 8.66 2ebpA10 LEU 50 HA 0.06 0.20 0.74 -0.75 4.35 4.59 2ebpA10 LEU 50 HB2 0.16 0.04 -0.01 -0.04 1.64 1.79 2ebpA10 LEU 50 HB3 0.08 0.00 0.14 -0.04 1.64 1.82 2ebpA10 LEU 50 HG 0.03 -0.12 -0.26 -0.04 1.64 1.25 2ebpA10 LEU 50 HD13 0.07 0.01 -0.25 -0.04 0.93 0.71 2ebpA10 LEU 50 HD23 0.12 0.02 -0.04 -0.04 0.89 0.94 2ebpA10 LEU 51 H 0.00 0.65 0.11 -0.55 8.37 8.59 2ebpA10 LEU 51 HA -0.06 0.08 0.87 -0.75 4.35 4.50 2ebpA10 LEU 51 HB2 -0.11 0.00 -0.11 -0.04 1.64 1.39 2ebpA10 LEU 51 HB3 -0.05 0.10 0.10 -0.04 1.64 1.75 2ebpA10 LEU 51 HG -0.04 0.00 -0.23 -0.04 1.64 1.34 2ebpA10 LEU 51 HD13 -0.06 0.01 0.05 -0.04 0.93 0.89 2ebpA10 LEU 51 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 2ebpA10 ASN 52 H -0.03 0.16 0.13 -0.55 8.53 8.24 2ebpA10 ASN 52 HA -0.01 0.02 0.34 -0.75 4.76 4.36 2ebpA10 ASN 52 HB2 -0.01 0.25 -0.14 -0.04 2.88 2.93 2ebpA10 ASN 52 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 2ebpA10 ASN 52 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2ebpA10 ASN 52 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 2ebpA10 ASN 53 H 0.00 0.01 -0.13 -0.55 8.53 7.87 2ebpA10 ASN 53 HA 0.03 -0.02 0.24 -0.75 4.76 4.25 2ebpA10 ASN 53 HB2 0.01 0.22 -0.26 -0.04 2.88 2.81 2ebpA10 ASN 53 HB3 0.02 0.01 0.26 -0.04 2.79 3.04 2ebpA10 ASN 53 HD21 0.01 -0.14 -0.20 -0.04 7.03 6.66 2ebpA10 ASN 53 HD22 0.01 0.02 -0.04 -0.04 7.74 7.70 2ebpA10 LYS 54 H 0.02 -0.09 -0.46 -0.55 8.42 7.32 2ebpA10 LYS 54 HA 0.03 0.08 0.66 -0.75 4.32 4.34 2ebpA10 LYS 54 HB2 0.01 0.12 -0.24 -0.04 1.87 1.73 2ebpA10 LYS 54 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 2ebpA10 LYS 54 HG2 0.03 0.03 -0.20 -0.04 1.46 1.28 2ebpA10 LYS 54 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 2ebpA10 LYS 54 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2ebpA10 LYS 54 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.58 2ebpA10 LYS 54 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 2ebpA10 LYS 54 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2ebpA10 VAL 55 H 0.05 0.19 0.14 -0.55 8.24 8.07 2ebpA10 VAL 55 HA 0.07 0.36 1.15 -0.75 4.13 4.95 2ebpA10 VAL 55 HB 0.09 -0.11 -0.12 -0.04 2.12 1.94 2ebpA10 VAL 55 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 2ebpA10 VAL 55 HG23 0.11 -0.01 -0.08 -0.04 0.95 0.94 2ebpA10 GLY 56 H 0.14 0.22 0.19 -0.55 8.43 8.43 2ebpA10 GLY 56 HA2 0.10 0.08 0.64 -0.51 4.01 4.32 2ebpA10 GLY 56 HA3 0.11 0.25 0.50 -0.51 4.01 4.36 2ebpA10 THR 57 H 0.16 0.34 0.25 -0.55 8.28 8.48 2ebpA10 THR 57 HA 0.22 0.41 1.03 -0.75 4.39 5.29 2ebpA10 THR 57 HB 0.08 -0.03 0.06 -0.04 4.32 4.39 2ebpA10 THR 57 HG23 0.09 0.06 -0.19 -0.04 1.22 1.14 2ebpA10 PHE 58 H 0.05 0.58 0.29 -0.55 8.34 8.71 2ebpA10 PHE 58 HA -0.03 0.06 0.52 -0.75 4.62 4.42 2ebpA10 PHE 58 HB2 0.04 0.01 0.06 -0.04 3.15 3.21 2ebpA10 PHE 58 HB3 0.07 0.12 -0.28 -0.04 3.06 2.93 2ebpA10 PHE 58 HD2 0.09 0.06 -0.30 -0.04 7.28 7.09 2ebpA10 PHE 58 HE2 0.20 -0.05 -0.46 -0.04 7.38 7.03 2ebpA10 PHE 58 HZ 0.35 0.00 -0.29 -0.04 7.32 7.34 2ebpA10 LYS 59 H -0.00 0.16 0.14 -0.55 8.42 8.16 2ebpA10 LYS 59 HA -0.65 0.16 0.70 -0.75 4.32 3.77 2ebpA10 LYS 59 HB2 -1.09 0.03 0.08 -0.04 1.87 0.85 2ebpA10 LYS 59 HB3 -1.11 -0.11 0.13 -0.04 1.79 0.66 2ebpA10 LYS 59 HG2 -0.31 -0.04 -0.01 -0.04 1.46 1.05 2ebpA10 LYS 59 HG3 -0.46 0.05 0.02 -0.04 1.46 1.03 2ebpA10 LYS 59 HD2 -0.65 -0.02 0.06 -0.04 1.69 1.03 2ebpA10 LYS 59 HD3 -0.52 0.12 0.09 -0.04 1.68 1.32 2ebpA10 LYS 59 HE2 -0.22 0.00 -0.01 -0.04 2.99 2.72 2ebpA10 LYS 59 HE3 -0.22 0.03 -0.02 -0.04 2.99 2.74 2ebpA10 PHE 60 H -1.75 0.18 0.20 -0.55 8.34 6.42 2ebpA10 PHE 60 HA -0.72 0.19 0.67 -0.75 4.62 4.01 2ebpA10 PHE 60 HB2 -1.17 0.08 0.01 -0.04 3.15 2.03 2ebpA10 PHE 60 HB3 -4.12 0.06 0.03 -0.04 3.06 -1.02 2ebpA10 PHE 60 HD2 -1.32 0.04 -0.08 -0.04 7.28 5.88 2ebpA10 PHE 60 HE2 -0.20 0.07 -0.03 -0.04 7.38 7.19 2ebpA10 PHE 60 HZ -0.15 -0.01 0.04 -0.04 7.32 7.16 2ebpA10 ILE 61 H -1.22 0.03 0.07 -0.55 8.25 6.57 2ebpA10 ILE 61 HA -0.09 0.13 0.32 -0.75 4.18 3.79 2ebpA10 ILE 61 HB -0.22 0.06 0.03 -0.04 1.89 1.72 2ebpA10 ILE 61 HG12 -1.10 -0.15 0.04 -0.04 1.49 0.24 2ebpA10 ILE 61 HG13 -1.18 0.07 -0.23 -0.04 1.21 -0.17 2ebpA10 ILE 61 HG23 -0.37 0.01 0.06 -0.04 0.93 0.59 2ebpA10 ILE 61 HD13 -0.50 0.02 -0.03 -0.04 0.88 0.33 2ebpA10 TYR 62 H -0.47 -0.03 -0.84 -0.55 8.29 6.40 2ebpA10 TYR 62 HA -0.24 0.10 0.48 -0.75 4.56 4.15 2ebpA10 TYR 62 HB2 -0.11 0.11 -0.08 -0.04 3.06 2.94 2ebpA10 TYR 62 HB3 -0.18 0.09 0.02 -0.04 2.98 2.87 2ebpA10 TYR 62 HD2 -0.16 0.03 -0.08 -0.04 7.15 6.90 2ebpA10 TYR 62 HE2 -0.33 0.00 -0.04 -0.04 6.85 6.43 2ebpA10 VAL 63 H 0.01 0.32 -0.28 -0.55 8.24 7.74 2ebpA10 VAL 63 HA 0.01 0.18 0.89 -0.75 4.13 4.45 2ebpA10 VAL 63 HB 0.16 -0.08 -0.33 -0.04 2.12 1.82 2ebpA10 VAL 63 HG13 0.16 -0.01 -0.26 -0.04 0.97 0.82 2ebpA10 VAL 63 HG23 0.30 -0.01 -0.06 -0.04 0.95 1.14 2ebpA10 ASP 64 H 0.30 0.46 0.19 -0.55 8.40 8.80 2ebpA10 ASP 64 HA 0.15 0.13 0.66 -0.75 4.63 4.81 2ebpA10 ASP 64 HB2 0.18 0.01 0.20 -0.04 2.71 3.06 2ebpA10 ASP 64 HB3 0.08 0.01 -0.02 -0.04 2.70 2.73 2ebpA10 VAL 65 H 0.15 0.23 0.15 -0.55 8.24 8.22 2ebpA10 VAL 65 HA 0.18 0.03 0.41 -0.75 4.13 4.00 2ebpA10 VAL 65 HB 0.14 -0.04 0.16 -0.04 2.12 2.34 2ebpA10 VAL 65 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 2ebpA10 VAL 65 HG23 0.38 0.02 0.01 -0.04 0.95 1.32 2ebpA10 LEU 66 H 0.10 0.24 0.44 -0.55 8.37 8.61 2ebpA10 LEU 66 HA 0.06 0.02 0.60 -0.75 4.35 4.27 2ebpA10 LEU 66 HB2 0.05 0.10 0.14 -0.04 1.64 1.90 2ebpA10 LEU 66 HB3 0.04 -0.09 0.14 -0.04 1.64 1.69 2ebpA10 LEU 66 HG 0.08 0.15 0.24 -0.04 1.64 2.07 2ebpA10 LEU 66 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2ebpA10 LEU 66 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 2ebpA10 SER 67 H 0.04 0.07 0.22 -0.55 8.46 8.24 2ebpA10 SER 67 HA 0.03 0.18 0.69 -0.75 4.49 4.64 2ebpA10 SER 67 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 2ebpA10 SER 67 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 2ebpA10 SER 68 H 0.03 -0.04 0.07 -0.55 8.46 7.97 2ebpA10 SER 68 HA 0.02 0.12 0.72 -0.75 4.49 4.60 2ebpA10 SER 68 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 2ebpA10 SER 68 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2ebpA10 GLY 69 H 0.02 0.03 0.06 -0.55 8.43 7.99 2ebpA10 GLY 69 HA2 0.02 0.18 0.71 -0.51 4.01 4.41 2ebpA10 GLY 69 HA3 0.02 0.07 0.34 -0.51 4.01 3.94 2ebpA10 PRO 70 HA 0.01 0.11 0.40 -0.51 4.44 4.45 2ebpA10 PRO 70 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2ebpA10 PRO 70 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 2ebpA10 PRO 70 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2ebpA10 PRO 70 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2ebpA10 PRO 70 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 2ebpA10 PRO 70 HD3 0.02 0.15 0.14 -0.04 3.65 3.91 2ebpA10 SER 71 H 0.01 -0.16 -0.72 -0.55 8.46 7.05 2ebpA10 SER 71 HA 0.01 -0.00 0.36 -0.75 4.49 4.10 2ebpA10 SER 71 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2ebpA10 SER 71 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 2ebpA10 SER 72 H 0.01 0.03 0.17 -0.55 8.46 8.12 2ebpA10 SER 72 HA 0.01 0.19 0.62 -0.75 4.49 4.56 2ebpA10 SER 72 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 2ebpA10 SER 72 HB3 0.01 -0.08 0.10 -0.04 3.93 3.91 2ebpA10 GLY 73 H 0.01 0.12 0.06 -0.55 8.43 8.07 2ebpA10 GLY 73 HA2 0.01 0.12 0.16 -0.51 4.01 3.78 2ebpA10 GLY 73 HA3 0.01 0.04 0.19 -0.51 4.01 3.73