============================================================================= 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 36.322 56.416 -23.993 -99.200 -91.000 TYR 14 0.840 42.460 52.908 -39.020 -99.200 -91.000 PHE 21 1.000 25.636 50.272 -25.352 -99.200 -91.000 PHE 29 1.000 27.033 56.413 -26.004 -99.200 -91.000 PHE 31 1.000 32.049 52.391 -27.093 -99.200 -91.000 PHE 40 1.000 30.307 54.320 -21.820 -99.200 -91.000 TRP 51 1.040 44.624 56.634 -23.200 -99.200 -91.000 TRP6 51 1.020 43.201 55.950 -24.929 -99.200 -91.000 PHE 55 1.000 43.630 65.976 -21.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7nD1 MET 1 HA -0.01 0.00 0.18 -0.75 4.52 3.94 2x7nD1 MET 1 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.06 2x7nD1 MET 1 HB3 -0.01 0.00 -0.06 -0.04 2.03 1.93 2x7nD1 MET 1 HG2 -0.01 -0.01 0.05 -0.04 2.63 2.61 2x7nD1 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2x7nD1 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 2x7nD1 LYS 2 H -0.01 0.13 0.11 -0.55 8.42 8.10 2x7nD1 LYS 2 HA -0.00 0.03 0.36 -0.75 4.32 3.95 2x7nD1 LYS 2 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 2x7nD1 LYS 2 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 2x7nD1 LYS 2 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 2x7nD1 LYS 2 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.19 2x7nD1 LYS 2 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2x7nD1 LYS 2 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2x7nD1 LYS 2 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2x7nD1 LYS 2 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2x7nD1 VAL 3 H -0.01 0.10 -0.11 -0.55 8.24 7.68 2x7nD1 VAL 3 HA -0.01 0.16 0.81 -0.75 4.13 4.33 2x7nD1 VAL 3 HB -0.01 -0.00 -0.01 -0.04 2.12 2.05 2x7nD1 VAL 3 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 2x7nD1 VAL 3 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2x7nD1 GLU 4 H -0.02 0.20 0.17 -0.55 8.60 8.40 2x7nD1 GLU 4 HA -0.01 0.27 1.06 -0.75 4.29 4.86 2x7nD1 GLU 4 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 2x7nD1 GLU 4 HB3 0.00 -0.03 -0.09 -0.04 1.99 1.83 2x7nD1 GLU 4 HG2 -0.00 0.09 -0.14 -0.04 2.34 2.24 2x7nD1 GLU 4 HG3 0.00 0.09 -0.30 -0.04 2.34 2.08 2x7nD1 ILE 5 H -0.02 0.26 0.11 -0.55 8.25 8.06 2x7nD1 ILE 5 HA -0.01 0.20 0.89 -0.75 4.18 4.50 2x7nD1 ILE 5 HB -0.02 0.00 -0.11 -0.04 1.89 1.72 2x7nD1 ILE 5 HG12 -0.01 0.06 -0.25 -0.04 1.49 1.25 2x7nD1 ILE 5 HG13 -0.01 0.23 -0.12 -0.04 1.21 1.27 2x7nD1 ILE 5 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2x7nD1 ILE 5 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2x7nD1 ASP 6 H 0.02 0.70 0.04 -0.55 8.40 8.60 2x7nD1 ASP 6 HA 0.01 0.17 0.49 -0.75 4.63 4.55 2x7nD1 ASP 6 HB2 0.09 0.19 0.09 -0.04 2.71 3.04 2x7nD1 ASP 6 HB3 0.09 -0.40 0.22 -0.04 2.70 2.58 2x7nD1 SER 7 H -0.08 0.62 0.38 -0.55 8.46 8.84 2x7nD1 SER 7 HA -0.02 0.14 0.31 -0.75 4.49 4.16 2x7nD1 SER 7 HB2 0.06 0.07 0.23 -0.04 3.95 4.26 2x7nD1 SER 7 HB3 -0.05 -0.04 0.26 -0.04 3.93 4.05 2x7nD1 PHE 8 H 0.07 -0.21 -0.75 -0.55 8.34 6.89 2x7nD1 PHE 8 HA -0.07 0.31 0.86 -0.75 4.62 4.96 2x7nD1 PHE 8 HB2 -0.08 0.04 -0.03 -0.04 3.15 3.03 2x7nD1 PHE 8 HB3 0.06 -0.32 0.19 -0.04 3.06 2.96 2x7nD1 PHE 8 HD2 0.07 -0.05 -0.00 -0.04 7.28 7.25 2x7nD1 PHE 8 HE2 0.04 0.09 -0.06 -0.04 7.38 7.41 2x7nD1 PHE 8 HZ 0.01 0.02 -0.25 -0.04 7.32 7.05 2x7nD1 SER 9 H 0.34 -0.03 0.14 -0.55 8.46 8.36 2x7nD1 SER 9 HA -0.27 0.14 0.53 -0.75 4.49 4.15 2x7nD1 SER 9 HB2 0.22 -0.08 0.18 -0.04 3.95 4.23 2x7nD1 SER 9 HB3 0.12 -0.02 0.15 -0.04 3.93 4.14 2x7nD1 GLY 10 H 0.04 0.03 -0.03 -0.55 8.43 7.93 2x7nD1 GLY 10 HA2 -0.01 0.21 0.27 -0.51 4.01 3.96 2x7nD1 GLY 10 HA3 -0.03 0.22 0.79 -0.51 4.01 4.49 2x7nD1 ALA 11 H 0.08 -0.14 -0.13 -0.55 8.40 7.66 2x7nD1 ALA 11 HA 0.03 0.16 0.38 -0.75 4.34 4.17 2x7nD1 ALA 11 HB3 0.10 -0.01 0.09 -0.04 1.41 1.56 2x7nD1 LYS 12 H -0.03 0.10 0.20 -0.55 8.42 8.13 2x7nD1 LYS 12 HA -0.04 0.23 0.64 -0.75 4.32 4.40 2x7nD1 LYS 12 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.89 2x7nD1 LYS 12 HB3 -0.18 -0.06 0.03 -0.04 1.79 1.55 2x7nD1 LYS 12 HG2 -0.14 0.06 -0.10 -0.04 1.46 1.23 2x7nD1 LYS 12 HG3 -0.07 0.16 0.15 -0.04 1.46 1.67 2x7nD1 LYS 12 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 2x7nD1 LYS 12 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.49 2x7nD1 LYS 12 HE2 -0.05 0.05 0.03 -0.04 2.99 2.98 2x7nD1 LYS 12 HE3 -0.04 -0.07 0.05 -0.04 2.99 2.89 2x7nD1 ILE 13 H -0.05 0.61 0.20 -0.55 8.25 8.45 2x7nD1 ILE 13 HA -0.03 0.09 0.92 -0.75 4.18 4.41 2x7nD1 ILE 13 HB 0.02 0.02 -0.10 -0.04 1.89 1.78 2x7nD1 ILE 13 HG12 0.08 -0.14 -0.15 -0.04 1.49 1.24 2x7nD1 ILE 13 HG13 0.03 0.01 -0.36 -0.04 1.21 0.84 2x7nD1 ILE 13 HG23 0.09 0.09 -0.23 -0.04 0.93 0.84 2x7nD1 ILE 13 HD13 0.05 0.00 -0.43 -0.04 0.88 0.47 2x7nD1 TYR 14 H 0.11 0.07 0.10 -0.55 8.29 8.01 2x7nD1 TYR 14 HA 0.02 0.06 0.37 -0.75 4.56 4.27 2x7nD1 TYR 14 HB2 0.03 -0.06 0.04 -0.04 3.06 3.03 2x7nD1 TYR 14 HB3 0.02 0.11 0.03 -0.04 2.98 3.10 2x7nD1 TYR 14 HD2 0.03 -0.00 0.06 -0.04 7.15 7.20 2x7nD1 TYR 14 HE2 0.03 -0.02 0.01 -0.04 6.85 6.83 2x7nD1 PRO 15 HA 0.06 0.08 0.50 -0.51 4.44 4.56 2x7nD1 PRO 15 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 2x7nD1 PRO 15 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 2x7nD1 PRO 15 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 2x7nD1 PRO 15 HG3 0.02 0.13 0.14 -0.04 2.03 2.28 2x7nD1 PRO 15 HD2 0.09 0.03 0.26 -0.04 3.68 4.02 2x7nD1 PRO 15 HD3 -0.00 0.36 0.33 -0.04 3.65 4.30 2x7nD1 GLY 16 H 0.05 0.16 0.19 -0.55 8.43 8.28 2x7nD1 GLY 16 HA2 0.04 -0.01 0.34 -0.51 4.01 3.86 2x7nD1 GLY 16 HA3 0.04 0.10 0.55 -0.51 4.01 4.19 2x7nD1 ARG 17 H 0.07 0.28 -0.11 -0.55 8.46 8.14 2x7nD1 ARG 17 HA 0.05 0.18 0.75 -0.75 4.34 4.57 2x7nD1 ARG 17 HB2 0.10 0.05 -0.09 -0.04 1.90 1.92 2x7nD1 ARG 17 HB3 0.07 -0.21 0.19 -0.04 1.80 1.81 2x7nD1 ARG 17 HG2 0.04 0.28 0.12 -0.04 1.67 2.07 2x7nD1 ARG 17 HG3 0.04 0.01 -0.41 -0.04 1.67 1.28 2x7nD1 ARG 17 HD2 0.02 -0.08 0.05 -0.04 3.22 3.17 2x7nD1 ARG 17 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2x7nD1 GLY 18 H 0.07 0.03 0.15 -0.55 8.43 8.14 2x7nD1 GLY 18 HA2 0.10 0.04 0.37 -0.51 4.01 4.02 2x7nD1 GLY 18 HA3 0.10 0.16 0.71 -0.51 4.01 4.47 2x7nD1 THR 19 H 0.16 0.56 0.29 -0.55 8.28 8.74 2x7nD1 THR 19 HA 0.10 0.24 0.95 -0.75 4.39 4.92 2x7nD1 THR 19 HB 0.15 -0.10 -0.04 -0.04 4.32 4.29 2x7nD1 THR 19 HG23 0.12 0.03 -0.08 -0.04 1.22 1.24 2x7nD1 LEU 20 H 0.12 0.25 0.17 -0.55 8.37 8.36 2x7nD1 LEU 20 HA 0.17 0.21 1.13 -0.75 4.35 5.11 2x7nD1 LEU 20 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 2x7nD1 LEU 20 HB3 0.05 0.04 -0.07 -0.04 1.64 1.62 2x7nD1 LEU 20 HG 0.06 -0.01 -0.20 -0.04 1.64 1.45 2x7nD1 LEU 20 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 2x7nD1 LEU 20 HD23 0.05 0.04 -0.17 -0.04 0.89 0.77 2x7nD1 PHE 21 H 0.37 0.76 0.36 -0.55 8.34 9.28 2x7nD1 PHE 21 HA 0.14 0.15 0.85 -0.75 4.62 5.01 2x7nD1 PHE 21 HB2 0.33 -0.02 -0.02 -0.04 3.15 3.40 2x7nD1 PHE 21 HB3 0.43 -0.05 0.13 -0.04 3.06 3.53 2x7nD1 PHE 21 HD2 0.32 -0.06 -0.15 -0.04 7.28 7.35 2x7nD1 PHE 21 HE2 0.18 -0.03 -0.10 -0.04 7.38 7.39 2x7nD1 PHE 21 HZ 0.13 0.02 -0.04 -0.04 7.32 7.40 2x7nD1 VAL 22 H -0.63 0.22 0.16 -0.55 8.24 7.43 2x7nD1 VAL 22 HA -0.23 0.27 0.95 -0.75 4.13 4.36 2x7nD1 VAL 22 HB -0.26 0.02 0.14 -0.04 2.12 1.97 2x7nD1 VAL 22 HG13 -0.13 -0.04 -0.10 -0.04 0.97 0.66 2x7nD1 VAL 22 HG23 -0.10 0.03 -0.07 -0.04 0.95 0.77 2x7nD1 ARG 23 H -0.15 0.75 0.20 -0.55 8.46 8.70 2x7nD1 ARG 23 HA 0.11 0.15 0.32 -0.75 4.34 4.17 2x7nD1 ARG 23 HB2 0.03 -0.28 0.18 -0.04 1.90 1.78 2x7nD1 ARG 23 HB3 0.14 -0.04 -0.01 -0.04 1.80 1.85 2x7nD1 ARG 23 HG2 0.65 0.04 -0.19 -0.04 1.67 2.12 2x7nD1 ARG 23 HG3 0.17 -0.04 -0.13 -0.04 1.67 1.63 2x7nD1 ARG 23 HD2 0.48 0.03 0.00 -0.04 3.22 3.69 2x7nD1 ARG 23 HD3 0.77 0.05 -0.07 -0.04 3.22 3.92 2x7nD1 GLY 24 H -0.08 0.06 -0.10 -0.55 8.43 7.77 2x7nD1 GLY 24 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 2x7nD1 GLY 24 HA3 0.01 0.30 0.83 -0.51 4.01 4.64 2x7nD1 ASP 25 H 0.03 0.14 -0.55 -0.55 8.40 7.48 2x7nD1 ASP 25 HA 0.01 0.26 0.80 -0.75 4.63 4.94 2x7nD1 ASP 25 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 2x7nD1 ASP 25 HB3 0.04 0.06 0.03 -0.04 2.70 2.78 2x7nD1 SER 26 H -0.03 -0.17 -0.51 -0.55 8.46 7.21 2x7nD1 SER 26 HA -0.06 -0.03 0.23 -0.75 4.49 3.88 2x7nD1 SER 26 HB2 -0.03 0.23 -0.01 -0.04 3.95 4.10 2x7nD1 SER 26 HB3 -0.04 0.00 0.17 -0.04 3.93 4.02 2x7nD1 LYS 27 H -0.02 -0.16 -0.23 -0.55 8.42 7.45 2x7nD1 LYS 27 HA -0.11 0.23 0.61 -0.75 4.32 4.30 2x7nD1 LYS 27 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 2x7nD1 LYS 27 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.66 2x7nD1 LYS 27 HG2 -0.20 0.02 -0.02 -0.04 1.46 1.22 2x7nD1 LYS 27 HG3 -0.56 0.01 0.04 -0.04 1.46 0.91 2x7nD1 LYS 27 HD2 -0.14 0.04 0.12 -0.04 1.69 1.66 2x7nD1 LYS 27 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 2x7nD1 LYS 27 HE2 -0.12 0.00 0.03 -0.04 2.99 2.86 2x7nD1 LYS 27 HE3 -0.27 0.05 0.09 -0.04 2.99 2.83 2x7nD1 ILE 28 H -0.33 0.24 0.19 -0.55 8.25 7.80 2x7nD1 ILE 28 HA -0.13 0.36 1.27 -0.75 4.18 4.93 2x7nD1 ILE 28 HB -0.09 -0.01 -0.04 -0.04 1.89 1.71 2x7nD1 ILE 28 HG12 -0.17 -0.00 0.12 -0.04 1.49 1.40 2x7nD1 ILE 28 HG13 -0.22 -0.03 0.06 -0.04 1.21 0.97 2x7nD1 ILE 28 HG23 -0.09 0.03 -0.20 -0.04 0.93 0.63 2x7nD1 ILE 28 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 2x7nD1 PHE 29 H 0.15 0.54 0.27 -0.55 8.34 8.75 2x7nD1 PHE 29 HA -0.14 0.27 1.09 -0.75 4.62 5.08 2x7nD1 PHE 29 HB2 0.09 -0.06 0.07 -0.04 3.15 3.21 2x7nD1 PHE 29 HB3 -0.72 -0.02 -0.10 -0.04 3.06 2.17 2x7nD1 PHE 29 HD2 0.10 -0.01 -0.10 -0.04 7.28 7.23 2x7nD1 PHE 29 HE2 0.07 0.01 -0.07 -0.04 7.38 7.36 2x7nD1 PHE 29 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 2x7nD1 ARG 30 H -0.10 0.21 0.16 -0.55 8.46 8.19 2x7nD1 ARG 30 HA 0.05 0.25 1.02 -0.75 4.34 4.90 2x7nD1 ARG 30 HB2 -0.04 -0.00 0.20 -0.04 1.90 2.02 2x7nD1 ARG 30 HB3 0.02 0.08 -0.05 -0.04 1.80 1.81 2x7nD1 ARG 30 HG2 0.01 0.02 -0.08 -0.04 1.67 1.59 2x7nD1 ARG 30 HG3 -0.03 -0.05 -0.09 -0.04 1.67 1.46 2x7nD1 ARG 30 HD2 0.00 0.03 -0.06 -0.04 3.22 3.16 2x7nD1 ARG 30 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.15 2x7nD1 PHE 31 H 0.25 0.91 0.38 -0.55 8.34 9.32 2x7nD1 PHE 31 HA 0.08 0.03 0.99 -0.75 4.62 4.96 2x7nD1 PHE 31 HB2 0.03 0.05 0.05 -0.04 3.15 3.25 2x7nD1 PHE 31 HB3 0.01 -0.06 0.03 -0.04 3.06 3.01 2x7nD1 PHE 31 HD2 -0.02 -0.04 -0.14 -0.04 7.28 7.04 2x7nD1 PHE 31 HE2 -0.23 0.05 -0.14 -0.04 7.38 7.02 2x7nD1 PHE 31 HZ -1.02 0.09 -0.10 -0.04 7.32 6.24 2x7nD1 GLN 32 H 0.20 0.02 0.20 -0.55 8.47 8.35 2x7nD1 GLN 32 HA 0.13 0.21 0.54 -0.75 4.36 4.48 2x7nD1 GLN 32 HB2 0.13 0.04 0.04 -0.04 2.15 2.32 2x7nD1 GLN 32 HB3 0.18 -0.14 0.12 -0.04 2.02 2.14 2x7nD1 GLN 32 HG2 0.16 -0.04 -0.14 -0.04 2.40 2.34 2x7nD1 GLN 32 HG3 0.14 0.03 0.07 -0.04 2.39 2.59 2x7nD1 GLN 32 HE21 0.14 0.02 0.01 -0.04 6.97 7.10 2x7nD1 GLN 32 HE22 0.21 -0.04 0.00 -0.04 7.69 7.82 2x7nD1 ASN 33 H 0.19 0.06 0.10 -0.55 8.53 8.33 2x7nD1 ASN 33 HA 0.08 0.32 0.60 -0.75 4.76 5.00 2x7nD1 ASN 33 HB2 0.05 -0.02 0.23 -0.04 2.88 3.09 2x7nD1 ASN 33 HB3 0.09 0.21 -0.14 -0.04 2.79 2.92 2x7nD1 ASN 33 HD21 0.03 0.08 0.03 -0.04 7.03 7.12 2x7nD1 ASN 33 HD22 0.02 0.18 0.05 -0.04 7.74 7.95 2x7nD1 SER 34 H 0.02 0.28 0.16 -0.55 8.46 8.37 2x7nD1 SER 34 HA -0.07 0.12 0.40 -0.75 4.49 4.18 2x7nD1 SER 34 HB2 -0.02 0.09 0.11 -0.04 3.95 4.08 2x7nD1 SER 34 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2x7nD1 LYS 35 H 0.02 0.11 -0.12 -0.55 8.42 7.88 2x7nD1 LYS 35 HA -0.00 0.15 0.24 -0.75 4.32 3.95 2x7nD1 LYS 35 HB2 0.02 0.09 0.03 -0.04 1.87 1.97 2x7nD1 LYS 35 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2x7nD1 LYS 35 HG2 0.09 -0.10 0.00 -0.04 1.46 1.41 2x7nD1 LYS 35 HG3 0.25 0.02 -0.20 -0.04 1.46 1.48 2x7nD1 LYS 35 HD2 -0.33 0.05 -0.06 -0.04 1.69 1.31 2x7nD1 LYS 35 HD3 -0.16 0.05 -0.02 -0.04 1.68 1.52 2x7nD1 LYS 35 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 2x7nD1 LYS 35 HE3 0.36 -0.06 -0.04 -0.04 2.99 3.20 2x7nD1 SER 36 H 0.09 0.05 -0.29 -0.55 8.46 7.76 2x7nD1 SER 36 HA -0.09 0.11 0.37 -0.75 4.49 4.13 2x7nD1 SER 36 HB2 0.22 0.05 0.16 -0.04 3.95 4.34 2x7nD1 SER 36 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2x7nD1 ALA 37 H -0.18 0.30 -0.15 -0.55 8.40 7.83 2x7nD1 ALA 37 HA -0.93 0.03 0.26 -0.75 4.34 2.95 2x7nD1 ALA 37 HB3 -0.56 0.03 0.06 -0.04 1.41 0.90 2x7nD1 SER 38 H -0.14 0.71 -0.19 -0.55 8.46 8.29 2x7nD1 SER 38 HA -0.11 0.03 0.30 -0.75 4.49 3.95 2x7nD1 SER 38 HB2 -0.06 -0.02 0.06 -0.04 3.95 3.89 2x7nD1 SER 38 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 2x7nD1 LEU 39 H -0.11 0.46 -0.17 -0.55 8.37 8.00 2x7nD1 LEU 39 HA 0.01 0.03 0.33 -0.75 4.35 3.97 2x7nD1 LEU 39 HB2 -0.32 0.09 0.12 -0.04 1.64 1.49 2x7nD1 LEU 39 HB3 0.17 -0.05 -0.06 -0.04 1.64 1.66 2x7nD1 LEU 39 HG 0.16 0.25 0.08 -0.04 1.64 2.09 2x7nD1 LEU 39 HD13 0.61 -0.04 -0.06 -0.04 0.93 1.40 2x7nD1 LEU 39 HD23 0.19 -0.01 -0.03 -0.04 0.89 0.99 2x7nD1 PHE 40 H -0.19 0.50 -0.15 -0.55 8.34 7.95 2x7nD1 PHE 40 HA -0.00 0.13 0.37 -0.75 4.62 4.37 2x7nD1 PHE 40 HB2 -0.13 -0.07 0.07 -0.04 3.15 2.97 2x7nD1 PHE 40 HB3 -0.26 0.08 0.13 -0.04 3.06 2.97 2x7nD1 PHE 40 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.13 2x7nD1 PHE 40 HE2 -0.24 0.00 -0.04 -0.04 7.38 7.06 2x7nD1 PHE 40 HZ -0.28 -0.00 -0.04 -0.04 7.32 6.96 2x7nD1 LYS 41 H -0.10 0.59 -0.12 -0.55 8.42 8.24 2x7nD1 LYS 41 HA -0.20 0.00 0.34 -0.75 4.32 3.72 2x7nD1 LYS 41 HB2 -0.10 0.13 0.14 -0.04 1.87 2.00 2x7nD1 LYS 41 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.63 2x7nD1 LYS 41 HG2 -0.15 0.14 0.01 -0.04 1.46 1.43 2x7nD1 LYS 41 HG3 -0.11 -0.08 -0.03 -0.04 1.46 1.20 2x7nD1 LYS 41 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 2x7nD1 LYS 41 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 2x7nD1 LYS 41 HE2 -0.21 -0.04 -0.04 -0.04 2.99 2.65 2x7nD1 LYS 41 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 2x7nD1 GLN 42 H -0.10 0.32 -0.44 -0.55 8.47 7.71 2x7nD1 GLN 42 HA -0.07 -0.03 0.37 -0.75 4.36 3.88 2x7nD1 GLN 42 HB2 -0.03 0.36 0.24 -0.04 2.15 2.68 2x7nD1 GLN 42 HB3 -0.03 -0.09 0.02 -0.04 2.02 1.88 2x7nD1 GLN 42 HG2 -0.04 0.13 0.05 -0.04 2.40 2.49 2x7nD1 GLN 42 HG3 -0.00 -0.13 -0.01 -0.04 2.39 2.21 2x7nD1 GLN 42 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2x7nD1 GLN 42 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2x7nD1 ARG 43 H -0.25 0.42 -0.55 -0.55 8.46 7.51 2x7nD1 ARG 43 HA -0.38 0.08 0.31 -0.75 4.34 3.60 2x7nD1 ARG 43 HB2 -0.11 0.29 0.36 -0.04 1.90 2.39 2x7nD1 ARG 43 HB3 -0.14 0.00 0.23 -0.04 1.80 1.85 2x7nD1 ARG 43 HG2 -0.27 0.16 -0.16 -0.04 1.67 1.35 2x7nD1 ARG 43 HG3 -0.13 -0.01 -0.13 -0.04 1.67 1.36 2x7nD1 ARG 43 HD2 -0.22 -0.03 0.01 -0.04 3.22 2.94 2x7nD1 ARG 43 HD3 -0.11 -0.06 0.01 -0.04 3.22 3.01 2x7nD1 LYS 44 H -0.04 0.32 -0.03 -0.55 8.42 8.11 2x7nD1 LYS 44 HA -0.01 0.15 0.71 -0.75 4.32 4.42 2x7nD1 LYS 44 HB2 0.11 -0.03 -0.09 -0.04 1.87 1.82 2x7nD1 LYS 44 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 2x7nD1 LYS 44 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2x7nD1 LYS 44 HG3 0.00 0.07 -0.15 -0.04 1.46 1.34 2x7nD1 LYS 44 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 2x7nD1 LYS 44 HD3 0.06 -0.05 -0.06 -0.04 1.68 1.59 2x7nD1 LYS 44 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2x7nD1 LYS 44 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 2x7nD1 ASN 45 H -0.00 0.16 0.13 -0.55 8.53 8.27 2x7nD1 ASN 45 HA 0.07 0.33 1.02 -0.75 4.76 5.42 2x7nD1 ASN 45 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 2x7nD1 ASN 45 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.68 2x7nD1 ASN 45 HD21 0.02 0.04 -0.03 -0.04 7.03 7.01 2x7nD1 ASN 45 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.67 2x7nD1 PRO 46 HA -0.54 -0.01 0.26 -0.51 4.44 3.63 2x7nD1 PRO 46 HB2 -0.56 0.07 -0.03 -0.04 2.28 1.72 2x7nD1 PRO 46 HB3 -1.74 -0.10 -0.05 -0.04 2.02 0.08 2x7nD1 PRO 46 HG2 -0.24 0.04 0.04 -0.04 2.03 1.82 2x7nD1 PRO 46 HG3 -0.39 0.16 0.12 -0.04 2.03 1.89 2x7nD1 PRO 46 HD2 -0.09 0.09 0.17 -0.04 3.68 3.80 2x7nD1 PRO 46 HD3 -0.09 0.22 0.24 -0.04 3.65 3.98 2x7nD1 ARG 47 H -0.12 0.09 -0.35 -0.55 8.46 7.53 2x7nD1 ARG 47 HA 0.00 0.11 0.21 -0.75 4.34 3.91 2x7nD1 ARG 47 HB2 0.05 0.08 -0.03 -0.04 1.90 1.96 2x7nD1 ARG 47 HB3 -0.03 0.01 0.00 -0.04 1.80 1.74 2x7nD1 ARG 47 HG2 -0.03 -0.12 -0.05 -0.04 1.67 1.44 2x7nD1 ARG 47 HG3 -0.00 0.06 -0.24 -0.04 1.67 1.44 2x7nD1 ARG 47 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2x7nD1 ARG 47 HD3 0.02 0.04 -0.07 -0.04 3.22 3.16 2x7nD1 ARG 48 H -0.08 0.26 -0.25 -0.55 8.46 7.83 2x7nD1 ARG 48 HA -0.09 0.07 0.34 -0.75 4.34 3.91 2x7nD1 ARG 48 HB2 -0.07 0.07 0.10 -0.04 1.90 1.97 2x7nD1 ARG 48 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 2x7nD1 ARG 48 HG2 -0.03 0.03 0.02 -0.04 1.67 1.64 2x7nD1 ARG 48 HG3 -0.03 -0.07 0.06 -0.04 1.67 1.59 2x7nD1 ARG 48 HD2 -0.02 -0.08 0.08 -0.04 3.22 3.15 2x7nD1 ARG 48 HD3 -0.03 0.01 0.03 -0.04 3.22 3.20 2x7nD1 ILE 49 H -0.22 0.23 -0.37 -0.55 8.25 7.35 2x7nD1 ILE 49 HA -0.24 0.05 0.56 -0.75 4.18 3.80 2x7nD1 ILE 49 HB -0.51 0.08 0.12 -0.04 1.89 1.53 2x7nD1 ILE 49 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.29 2x7nD1 ILE 49 HG13 -0.08 -0.05 -0.07 -0.04 1.21 0.97 2x7nD1 ILE 49 HG23 -1.15 -0.10 -0.18 -0.04 0.93 -0.54 2x7nD1 ILE 49 HD13 0.02 0.02 -0.06 -0.04 0.88 0.81 2x7nD1 ALA 50 H -0.27 0.13 0.20 -0.55 8.40 7.91 2x7nD1 ALA 50 HA -0.91 0.18 0.21 -0.75 4.34 3.08 2x7nD1 ALA 50 HB3 -0.14 -0.00 0.07 -0.04 1.41 1.30 2x7nD1 TRP 51 H 0.04 -0.01 -0.13 -0.55 7.97 7.32 2x7nD1 TRP 51 HA 0.06 0.10 0.23 -0.75 4.62 4.26 2x7nD1 TRP 51 HB2 0.05 -0.00 0.03 -0.04 3.23 3.26 2x7nD1 TRP 51 HB3 0.03 0.00 0.06 -0.04 3.23 3.28 2x7nD1 TRP 51 HD1 0.01 0.01 0.01 -0.04 7.22 7.22 2x7nD1 TRP 51 HE1 0.06 0.03 -0.04 -0.04 10.20 10.21 2x7nD1 TRP 51 HE3 0.08 0.06 -0.35 -0.04 7.59 7.34 2x7nD1 TRP 51 HZ2 0.13 0.02 -0.09 -0.04 7.44 7.46 2x7nD1 TRP 51 HZ3 0.12 -0.07 -0.05 -0.04 7.13 7.09 2x7nD1 TRP 51 HH2 0.18 -0.13 -0.07 -0.04 7.19 7.12 2x7nD1 THR 52 H -0.62 0.14 -0.46 -0.55 8.28 6.79 2x7nD1 THR 52 HA -0.23 -0.10 0.34 -0.75 4.39 3.65 2x7nD1 THR 52 HB -0.81 -0.08 0.14 -0.04 4.32 3.53 2x7nD1 THR 52 HG23 -0.16 0.15 -0.04 -0.04 1.22 1.13 2x7nD1 VAL 53 H 0.02 -0.00 0.22 -0.55 8.24 7.93 2x7nD1 VAL 53 HA 0.04 0.10 0.43 -0.75 4.13 3.95 2x7nD1 VAL 53 HB 0.01 0.07 0.03 -0.04 2.12 2.18 2x7nD1 VAL 53 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.80 2x7nD1 VAL 53 HG23 0.08 -0.04 0.00 -0.04 0.95 0.95 2x7nD1 LEU 54 H -0.10 0.23 0.03 -0.55 8.37 7.99 2x7nD1 LEU 54 HA -0.08 0.03 0.23 -0.75 4.35 3.77 2x7nD1 LEU 54 HB2 -0.15 0.08 -0.01 -0.04 1.64 1.53 2x7nD1 LEU 54 HB3 -0.17 -0.09 -0.09 -0.04 1.64 1.25 2x7nD1 LEU 54 HG -0.14 -0.06 -0.10 -0.04 1.64 1.30 2x7nD1 LEU 54 HD13 -0.07 -0.01 -0.29 -0.04 0.93 0.52 2x7nD1 LEU 54 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 2x7nD1 PHE 55 H 0.00 0.01 -0.38 -0.55 8.34 7.41 2x7nD1 PHE 55 HA -0.10 -0.06 0.36 -0.75 4.62 4.07 2x7nD1 PHE 55 HB2 -0.15 0.11 0.02 -0.04 3.15 3.08 2x7nD1 PHE 55 HB3 -0.14 0.15 0.08 -0.04 3.06 3.11 2x7nD1 PHE 55 HD2 -0.05 0.23 -0.02 -0.04 7.28 7.39 2x7nD1 PHE 55 HE2 -0.02 -0.08 -0.05 -0.04 7.38 7.19 2x7nD1 PHE 55 HZ -0.01 -0.08 -0.04 -0.04 7.32 7.15 2x7nD1 ARG 56 H 0.05 0.40 -0.27 -0.55 8.46 8.09 2x7nD1 ARG 56 HA -0.40 0.02 0.09 -0.75 4.34 3.30 2x7nD1 ARG 56 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 2x7nD1 ARG 56 HB3 0.01 -0.11 0.06 -0.04 1.80 1.72 2x7nD1 ARG 56 HG2 0.29 -0.13 -0.00 -0.04 1.67 1.79 2x7nD1 ARG 56 HG3 0.29 0.44 0.05 -0.04 1.67 2.41 2x7nD1 ARG 56 HD2 0.11 -0.12 -0.01 -0.04 3.22 3.17 2x7nD1 ARG 56 HD3 0.18 -0.09 -0.03 -0.04 3.22 3.24