============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 -12.219 10.274 4.584 -99.200 -91.000 PHE 15 1.000 -0.964 -0.362 3.190 -99.200 -91.000 TRP 19 1.040 -5.865 17.436 6.730 -99.200 -91.000 TRP6 19 1.020 -5.951 19.793 6.816 -99.200 -91.000 TYR 25 0.840 -0.384 6.624 1.524 -99.200 -91.000 PHE 28 1.000 6.229 -2.768 6.685 -99.200 -91.000 PHE 35 1.000 8.824 -9.999 4.151 -99.200 -91.000 PHE 41 1.000 4.890 2.289 -4.968 -99.200 -91.000 TRP 50 1.040 2.514 -4.722 -3.506 -99.200 -91.000 TRP6 50 1.020 2.933 -4.587 -5.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d35A4 THR 1 HA 0.01 -0.10 0.19 -0.75 4.39 3.73 2d35A4 THR 1 HB 0.01 -0.01 -0.10 -0.04 4.32 4.17 2d35A4 THR 1 HG23 0.01 -0.01 0.00 -0.04 1.22 1.19 2d35A4 GLU 2 H 0.01 0.10 -0.02 -0.55 8.60 8.15 2d35A4 GLU 2 HA 0.01 0.19 0.85 -0.75 4.29 4.59 2d35A4 GLU 2 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 2d35A4 GLU 2 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 2d35A4 GLU 2 HG2 0.01 0.06 0.09 -0.04 2.34 2.45 2d35A4 GLU 2 HG3 0.01 -0.07 0.00 -0.04 2.34 2.24 2d35A4 PRO 3 HA 0.02 0.05 0.39 -0.51 4.44 4.38 2d35A4 PRO 3 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2d35A4 PRO 3 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2d35A4 PRO 3 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 2d35A4 PRO 3 HG3 0.01 0.03 -0.01 -0.04 2.03 2.01 2d35A4 PRO 3 HD2 0.01 0.14 0.15 -0.04 3.68 3.93 2d35A4 PRO 3 HD3 0.01 0.12 -0.09 -0.04 3.65 3.65 2d35A4 ALA 4 H 0.02 0.13 0.02 -0.55 8.40 8.02 2d35A4 ALA 4 HA 0.02 0.07 0.47 -0.75 4.34 4.15 2d35A4 ALA 4 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 2d35A4 PRO 5 HA 0.08 0.10 0.56 -0.51 4.44 4.66 2d35A4 PRO 5 HB2 0.15 0.17 0.12 -0.04 2.28 2.68 2d35A4 PRO 5 HB3 0.12 -0.00 0.12 -0.04 2.02 2.22 2d35A4 PRO 5 HG2 0.06 0.05 0.20 -0.04 2.03 2.30 2d35A4 PRO 5 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 2d35A4 PRO 5 HD2 0.03 -0.06 0.23 -0.04 3.68 3.84 2d35A4 PRO 5 HD3 0.04 0.16 0.16 -0.04 3.65 3.96 2d35A4 PRO 6 HA -0.00 0.11 0.52 -0.51 4.44 4.56 2d35A4 PRO 6 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.31 2d35A4 PRO 6 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2d35A4 PRO 6 HG2 -0.03 -0.03 -0.01 -0.04 2.03 1.92 2d35A4 PRO 6 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2d35A4 PRO 6 HD2 0.01 -0.00 0.23 -0.04 3.68 3.88 2d35A4 PRO 6 HD3 0.02 0.47 0.44 -0.04 3.65 4.55 2d35A4 GLU 7 H -0.05 0.07 -0.34 -0.55 8.60 7.74 2d35A4 GLU 7 HA -0.10 0.18 0.70 -0.75 4.29 4.32 2d35A4 GLU 7 HB2 -0.22 -0.01 -0.17 -0.04 2.09 1.65 2d35A4 GLU 7 HB3 -0.67 -0.02 0.05 -0.04 1.99 1.31 2d35A4 GLU 7 HG2 -0.17 -0.09 0.08 -0.04 2.34 2.12 2d35A4 GLU 7 HG3 -0.11 0.09 0.14 -0.04 2.34 2.42 2d35A4 HIS 8 H -0.21 0.03 0.08 -0.55 8.41 7.77 2d35A4 HIS 8 HA 0.06 -0.07 0.38 -0.75 4.63 4.24 2d35A4 HIS 8 HB2 0.04 0.33 0.19 -0.04 3.26 3.79 2d35A4 HIS 8 HB3 0.06 -0.08 0.12 -0.04 3.20 3.26 2d35A4 HIS 8 HD2 0.03 0.06 -0.14 -0.04 6.97 6.87 2d35A4 HIS 8 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 2d35A4 ALA 9 H 0.18 0.03 0.10 -0.55 8.40 8.16 2d35A4 ALA 9 HA 0.01 0.03 0.28 -0.75 4.34 3.91 2d35A4 ALA 9 HB3 0.17 0.00 0.04 -0.04 1.41 1.58 2d35A4 ILE 10 H 0.06 0.04 0.00 -0.55 8.25 7.80 2d35A4 ILE 10 HA 0.10 0.26 0.85 -0.75 4.18 4.64 2d35A4 ILE 10 HB 0.03 -0.04 0.20 -0.04 1.89 2.03 2d35A4 ILE 10 HG12 0.01 0.05 -0.10 -0.04 1.49 1.40 2d35A4 ILE 10 HG13 0.02 0.23 -0.71 -0.04 1.21 0.71 2d35A4 ILE 10 HG23 0.08 0.02 -0.10 -0.04 0.93 0.89 2d35A4 ILE 10 HD13 -0.09 -0.03 -0.23 -0.04 0.88 0.49 2d35A4 LYS 11 H 0.13 0.23 -0.01 -0.55 8.42 8.22 2d35A4 LYS 11 HA 0.24 0.17 0.78 -0.75 4.32 4.76 2d35A4 LYS 11 HB2 0.08 0.01 0.05 -0.04 1.87 1.98 2d35A4 LYS 11 HB3 0.13 0.03 0.16 -0.04 1.79 2.06 2d35A4 LYS 11 HG2 0.08 -0.03 0.08 -0.04 1.46 1.55 2d35A4 LYS 11 HG3 0.08 -0.01 0.21 -0.04 1.46 1.70 2d35A4 LYS 11 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2d35A4 LYS 11 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2d35A4 LYS 11 HE2 0.03 -0.01 0.05 -0.04 2.99 3.02 2d35A4 LYS 11 HE3 0.05 0.00 0.14 -0.04 2.99 3.14 2d35A4 MET 12 H 0.34 0.08 0.19 -0.55 8.47 8.53 2d35A4 MET 12 HA 0.09 0.28 0.89 -0.75 4.52 5.03 2d35A4 MET 12 HB2 0.42 -0.19 0.19 -0.04 2.15 2.53 2d35A4 MET 12 HB3 0.15 0.08 0.03 -0.04 2.03 2.24 2d35A4 MET 12 HG2 0.19 -0.07 -0.41 -0.04 2.63 2.30 2d35A4 MET 12 HG3 0.18 -0.03 -0.04 -0.04 2.56 2.64 2d35A4 MET 12 HE3 0.07 0.05 -0.16 -0.04 2.10 2.02 2d35A4 ASP 13 H -0.17 0.02 0.18 -0.55 8.40 7.87 2d35A4 ASP 13 HA -0.06 0.22 0.64 -0.75 4.63 4.67 2d35A4 ASP 13 HB2 -0.38 -0.09 0.21 -0.04 2.71 2.42 2d35A4 ASP 13 HB3 -0.10 -0.02 0.11 -0.04 2.70 2.65 2d35A4 SER 14 H -1.15 -0.10 0.14 -0.55 8.46 6.81 2d35A4 SER 14 HA -0.10 0.15 0.33 -0.75 4.49 4.12 2d35A4 SER 14 HB2 0.08 -0.00 -0.33 -0.04 3.95 3.65 2d35A4 SER 14 HB3 0.21 0.09 0.17 -0.04 3.93 4.36 2d35A4 PHE 15 H -0.35 -0.06 0.16 -0.55 8.34 7.54 2d35A4 PHE 15 HA 0.22 0.20 0.99 -0.75 4.62 5.27 2d35A4 PHE 15 HB2 0.15 0.28 0.16 -0.04 3.15 3.70 2d35A4 PHE 15 HB3 0.34 -0.04 0.09 -0.04 3.06 3.41 2d35A4 PHE 15 HD2 0.14 0.05 0.06 -0.04 7.28 7.49 2d35A4 PHE 15 HE2 0.07 0.02 -0.31 -0.04 7.38 7.12 2d35A4 PHE 15 HZ 0.10 0.10 -0.11 -0.04 7.32 7.37 2d35A4 ARG 16 H 0.27 0.53 0.21 -0.55 8.46 8.91 2d35A4 ARG 16 HA 0.22 -0.02 0.52 -0.75 4.34 4.31 2d35A4 ARG 16 HB2 0.10 0.05 -0.43 -0.04 1.90 1.58 2d35A4 ARG 16 HB3 0.07 -0.01 -0.02 -0.04 1.80 1.80 2d35A4 ARG 16 HG2 0.10 0.08 -0.09 -0.04 1.67 1.72 2d35A4 ARG 16 HG3 0.10 0.01 0.04 -0.04 1.67 1.78 2d35A4 ARG 16 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 2d35A4 ARG 16 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.11 2d35A4 ASP 17 H 0.24 0.08 0.08 -0.55 8.40 8.26 2d35A4 ASP 17 HA 0.02 0.10 0.77 -0.75 4.63 4.77 2d35A4 ASP 17 HB2 0.20 0.19 0.06 -0.04 2.71 3.12 2d35A4 ASP 17 HB3 0.47 -0.05 0.04 -0.04 2.70 3.12 2d35A4 VAL 18 H 0.04 0.19 -0.18 -0.55 8.24 7.74 2d35A4 VAL 18 HA 0.13 0.24 0.87 -0.75 4.13 4.61 2d35A4 VAL 18 HB 0.04 -0.12 -0.18 -0.04 2.12 1.81 2d35A4 VAL 18 HG13 0.09 0.05 -0.10 -0.04 0.97 0.97 2d35A4 VAL 18 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 2d35A4 TRP 19 H 0.28 0.23 0.07 -0.55 7.97 8.00 2d35A4 TRP 19 HA 0.03 0.07 0.63 -0.75 4.62 4.60 2d35A4 TRP 19 HB2 0.02 0.02 0.13 -0.04 3.23 3.36 2d35A4 TRP 19 HB3 0.01 0.05 0.13 -0.04 3.23 3.38 2d35A4 TRP 19 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 2d35A4 TRP 19 HE1 0.04 0.01 -0.00 -0.04 10.20 10.21 2d35A4 TRP 19 HE3 0.01 0.01 -0.11 -0.04 7.59 7.46 2d35A4 TRP 19 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.43 2d35A4 TRP 19 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.09 2d35A4 TRP 19 HH2 0.01 0.01 -0.01 -0.04 7.19 7.17 2d35A4 MET 20 H -0.27 0.20 0.24 -0.55 8.47 8.10 2d35A4 MET 20 HA -0.18 0.03 0.34 -0.75 4.52 3.95 2d35A4 MET 20 HB2 0.08 0.20 0.35 -0.04 2.15 2.73 2d35A4 MET 20 HB3 -0.03 -0.01 0.19 -0.04 2.03 2.15 2d35A4 MET 20 HG2 -0.36 -0.17 -0.42 -0.04 2.63 1.63 2d35A4 MET 20 HG3 0.43 0.11 -0.25 -0.04 2.56 2.81 2d35A4 MET 20 HE3 0.14 0.01 0.01 -0.04 2.10 2.21 2d35A4 LEU 21 H -0.02 0.16 -0.35 -0.55 8.37 7.61 2d35A4 LEU 21 HA -0.01 0.26 0.74 -0.75 4.35 4.58 2d35A4 LEU 21 HB2 0.04 -0.04 -0.34 -0.04 1.64 1.26 2d35A4 LEU 21 HB3 0.00 -0.07 0.02 -0.04 1.64 1.56 2d35A4 LEU 21 HG 0.00 0.04 0.08 -0.04 1.64 1.72 2d35A4 LEU 21 HD13 0.04 0.01 -0.25 -0.04 0.93 0.69 2d35A4 LEU 21 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 2d35A4 ARG 22 H -0.05 -0.00 0.05 -0.55 8.46 7.90 2d35A4 ARG 22 HA -0.02 0.01 0.45 -0.75 4.34 4.02 2d35A4 ARG 22 HB2 -0.04 0.15 0.31 -0.04 1.90 2.28 2d35A4 ARG 22 HB3 -0.02 0.03 0.08 -0.04 1.80 1.85 2d35A4 ARG 22 HG2 -0.04 -0.00 -0.06 -0.04 1.67 1.53 2d35A4 ARG 22 HG3 -0.04 -0.16 -0.57 -0.04 1.67 0.86 2d35A4 ARG 22 HD2 -0.03 0.05 -0.12 -0.04 3.22 3.08 2d35A4 ARG 22 HD3 -0.03 0.02 -0.05 -0.04 3.22 3.12 2d35A4 GLY 23 H -0.06 0.76 0.14 -0.55 8.43 8.73 2d35A4 GLY 23 HA2 -0.11 0.04 0.44 -0.51 4.01 3.87 2d35A4 GLY 23 HA3 -0.14 -0.02 0.86 -0.51 4.01 4.19 2d35A4 LYS 24 H -0.23 0.25 0.25 -0.55 8.42 8.14 2d35A4 LYS 24 HA -0.33 0.28 0.95 -0.75 4.32 4.46 2d35A4 LYS 24 HB2 -0.06 0.02 0.08 -0.04 1.87 1.87 2d35A4 LYS 24 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.73 2d35A4 LYS 24 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 2d35A4 LYS 24 HG3 -0.10 0.07 -0.21 -0.04 1.46 1.18 2d35A4 LYS 24 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 2d35A4 LYS 24 HD3 -0.07 0.01 0.12 -0.04 1.68 1.70 2d35A4 LYS 24 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2d35A4 LYS 24 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2d35A4 TYR 25 H -0.02 0.41 0.16 -0.55 8.29 8.28 2d35A4 TYR 25 HA 0.33 0.12 0.95 -0.75 4.56 5.20 2d35A4 TYR 25 HB2 0.09 -0.08 -0.08 -0.04 3.06 2.95 2d35A4 TYR 25 HB3 0.11 -0.03 -0.09 -0.04 2.98 2.92 2d35A4 TYR 25 HD2 0.13 -0.07 -0.32 -0.04 7.15 6.84 2d35A4 TYR 25 HE2 0.06 0.00 -0.30 -0.04 6.85 6.57 2d35A4 VAL 26 H 0.39 0.36 0.02 -0.55 8.24 8.47 2d35A4 VAL 26 HA 0.18 0.25 0.81 -0.75 4.13 4.61 2d35A4 VAL 26 HB 0.05 -0.09 -0.21 -0.04 2.12 1.83 2d35A4 VAL 26 HG13 0.22 0.00 -0.05 -0.04 0.97 1.11 2d35A4 VAL 26 HG23 -0.45 -0.02 -0.09 -0.04 0.95 0.35 2d35A4 ALA 27 H 0.06 0.35 0.18 -0.55 8.40 8.45 2d35A4 ALA 27 HA -0.01 0.09 0.93 -0.75 4.34 4.61 2d35A4 ALA 27 HB3 0.44 -0.00 0.04 -0.04 1.41 1.85 2d35A4 PHE 28 H 0.31 0.17 0.07 -0.55 8.34 8.34 2d35A4 PHE 28 HA 0.12 0.17 0.99 -0.75 4.62 5.15 2d35A4 PHE 28 HB2 0.04 0.02 0.15 -0.04 3.15 3.32 2d35A4 PHE 28 HB3 0.18 0.04 -0.00 -0.04 3.06 3.24 2d35A4 PHE 28 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 2d35A4 PHE 28 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 2d35A4 PHE 28 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.20 2d35A4 VAL 29 H -0.11 0.29 0.11 -0.55 8.24 7.98 2d35A4 VAL 29 HA -0.10 0.22 0.92 -0.75 4.13 4.42 2d35A4 VAL 29 HB -0.16 -0.00 -0.07 -0.04 2.12 1.85 2d35A4 VAL 29 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2d35A4 VAL 29 HG23 -0.12 -0.06 0.07 -0.04 0.95 0.79 2d35A4 LEU 30 H -0.17 0.28 0.14 -0.55 8.37 8.06 2d35A4 LEU 30 HA -0.55 0.12 0.94 -0.75 4.35 4.11 2d35A4 LEU 30 HB2 -0.03 0.04 -0.01 -0.04 1.64 1.60 2d35A4 LEU 30 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 2d35A4 LEU 30 HG 0.35 0.03 0.02 -0.04 1.64 1.99 2d35A4 LEU 30 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 2d35A4 LEU 30 HD23 0.10 0.00 -0.03 -0.04 0.89 0.92 2d35A4 MET 31 H -0.09 0.14 0.01 -0.55 8.47 7.98 2d35A4 MET 31 HA -0.03 0.36 0.90 -0.75 4.52 4.99 2d35A4 MET 31 HB2 -0.06 -0.05 0.02 -0.04 2.15 2.01 2d35A4 MET 31 HB3 0.01 -0.16 0.21 -0.04 2.03 2.05 2d35A4 MET 31 HG2 -0.03 0.09 0.04 -0.04 2.63 2.68 2d35A4 MET 31 HG3 -0.06 0.10 -0.05 -0.04 2.56 2.50 2d35A4 MET 31 HE3 -0.07 0.00 -0.05 -0.04 2.10 1.94 2d35A4 GLY 32 H 0.04 0.18 -0.41 -0.55 8.43 7.69 2d35A4 GLY 32 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 2d35A4 GLY 32 HA3 0.04 0.10 0.55 -0.51 4.01 4.18 2d35A4 GLU 33 H 0.05 0.24 0.26 -0.55 8.60 8.60 2d35A4 GLU 33 HA 0.07 0.22 0.82 -0.75 4.29 4.65 2d35A4 GLU 33 HB2 0.03 -0.04 0.06 -0.04 2.09 2.11 2d35A4 GLU 33 HB3 0.04 0.03 -0.01 -0.04 1.99 2.00 2d35A4 GLU 33 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.32 2d35A4 GLU 33 HG3 0.04 0.04 0.09 -0.04 2.34 2.47 2d35A4 SER 34 H 0.06 0.12 0.05 -0.55 8.46 8.14 2d35A4 SER 34 HA 0.07 0.11 0.45 -0.75 4.49 4.36 2d35A4 SER 34 HB2 0.04 0.03 0.18 -0.04 3.95 4.16 2d35A4 SER 34 HB3 0.05 0.04 -0.08 -0.04 3.93 3.91 2d35A4 PHE 35 H 0.10 -0.03 -0.14 -0.55 8.34 7.72 2d35A4 PHE 35 HA 0.04 -0.25 0.30 -0.75 4.62 3.96 2d35A4 PHE 35 HB2 0.04 -0.03 -0.42 -0.04 3.15 2.70 2d35A4 PHE 35 HB3 0.04 0.26 0.07 -0.04 3.06 3.39 2d35A4 PHE 35 HD2 0.06 -0.08 -0.31 -0.04 7.28 6.91 2d35A4 PHE 35 HE2 0.09 -0.07 -0.13 -0.04 7.38 7.22 2d35A4 PHE 35 HZ 0.18 -0.07 -0.11 -0.04 7.32 7.27 2d35A4 LEU 36 H -0.22 0.12 -0.05 -0.55 8.37 7.67 2d35A4 LEU 36 HA 0.19 0.24 0.89 -0.75 4.35 4.91 2d35A4 LEU 36 HB2 -0.03 -0.08 -0.02 -0.04 1.64 1.47 2d35A4 LEU 36 HB3 0.05 -0.02 0.07 -0.04 1.64 1.70 2d35A4 LEU 36 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 2d35A4 LEU 36 HD13 0.24 0.01 -0.13 -0.04 0.93 1.01 2d35A4 LEU 36 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 2d35A4 ARG 37 H 0.31 0.26 0.04 -0.55 8.46 8.52 2d35A4 ARG 37 HA 0.26 0.11 0.79 -0.75 4.34 4.74 2d35A4 ARG 37 HB2 0.14 0.01 -0.05 -0.04 1.90 1.95 2d35A4 ARG 37 HB3 0.37 0.01 0.01 -0.04 1.80 2.15 2d35A4 ARG 37 HG2 0.18 0.08 0.08 -0.04 1.67 1.96 2d35A4 ARG 37 HG3 0.14 -0.01 0.18 -0.04 1.67 1.94 2d35A4 ARG 37 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 2d35A4 ARG 37 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2d35A4 SER 38 H 0.07 0.33 0.24 -0.55 8.46 8.56 2d35A4 SER 38 HA 0.07 0.20 0.93 -0.75 4.49 4.93 2d35A4 SER 38 HB2 -0.48 0.01 0.06 -0.04 3.95 3.50 2d35A4 SER 38 HB3 0.29 -0.01 -0.00 -0.04 3.93 4.17 2d35A4 PRO 39 HA -0.02 0.02 0.31 -0.51 4.44 4.24 2d35A4 PRO 39 HB2 -0.10 0.06 -0.07 -0.04 2.28 2.12 2d35A4 PRO 39 HB3 -0.05 0.00 0.12 -0.04 2.02 2.04 2d35A4 PRO 39 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2d35A4 PRO 39 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 2d35A4 PRO 39 HD2 0.07 0.06 0.19 -0.04 3.68 3.95 2d35A4 PRO 39 HD3 0.06 0.33 0.22 -0.04 3.65 4.22 2d35A4 ALA 40 H -0.03 0.07 0.14 -0.55 8.40 8.04 2d35A4 ALA 40 HA 0.09 0.19 0.46 -0.75 4.34 4.33 2d35A4 ALA 40 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 2d35A4 PHE 41 H 0.26 0.86 0.46 -0.55 8.34 9.37 2d35A4 PHE 41 HA -0.02 0.21 0.85 -0.75 4.62 4.90 2d35A4 PHE 41 HB2 -0.07 0.13 0.15 -0.04 3.15 3.32 2d35A4 PHE 41 HB3 -0.04 -0.24 0.16 -0.04 3.06 2.89 2d35A4 PHE 41 HD2 -0.15 0.10 -0.08 -0.04 7.28 7.11 2d35A4 PHE 41 HE2 -0.21 0.00 -0.04 -0.04 7.38 7.09 2d35A4 PHE 41 HZ -0.20 0.00 -0.03 -0.04 7.32 7.05 2d35A4 THR 42 H 0.28 0.16 0.11 -0.55 8.28 8.28 2d35A4 THR 42 HA 0.39 0.30 0.87 -0.75 4.39 5.19 2d35A4 THR 42 HB 0.12 0.00 0.24 -0.04 4.32 4.64 2d35A4 THR 42 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 2d35A4 VAL 43 H 0.21 0.14 -0.27 -0.55 8.24 7.77 2d35A4 VAL 43 HA -0.23 0.27 0.80 -0.75 4.13 4.22 2d35A4 VAL 43 HB -0.03 0.15 -0.11 -0.04 2.12 2.09 2d35A4 VAL 43 HG13 -0.12 -0.03 0.07 -0.04 0.97 0.85 2d35A4 VAL 43 HG23 -0.14 -0.06 0.00 -0.04 0.95 0.72 2d35A4 PRO 44 HA -0.64 0.09 0.39 -0.51 4.44 3.78 2d35A4 PRO 44 HB2 -0.22 -0.06 0.05 -0.04 2.28 2.01 2d35A4 PRO 44 HB3 -0.57 0.05 0.02 -0.04 2.02 1.47 2d35A4 PRO 44 HG2 -0.25 0.11 -0.02 -0.04 2.03 1.83 2d35A4 PRO 44 HG3 -0.29 0.06 0.00 -0.04 2.03 1.76 2d35A4 PRO 44 HD2 -0.37 0.16 0.17 -0.04 3.68 3.60 2d35A4 PRO 44 HD3 -1.30 0.24 -0.06 -0.04 3.65 2.49 2d35A4 GLU 45 H -0.27 0.11 -0.32 -0.55 8.60 7.56 2d35A4 GLU 45 HA -0.14 0.19 0.45 -0.75 4.29 4.03 2d35A4 GLU 45 HB2 -0.12 -0.10 0.09 -0.04 2.09 1.92 2d35A4 GLU 45 HB3 -0.09 0.10 -0.01 -0.04 1.99 1.95 2d35A4 GLU 45 HG2 -0.12 -0.01 -0.05 -0.04 2.34 2.12 2d35A4 GLU 45 HG3 -0.11 -0.00 0.02 -0.04 2.34 2.21 2d35A4 SER 46 H -0.17 0.12 -0.06 -0.55 8.46 7.80 2d35A4 SER 46 HA -0.07 0.09 0.33 -0.75 4.49 4.08 2d35A4 SER 46 HB2 -0.14 0.00 0.09 -0.04 3.95 3.86 2d35A4 SER 46 HB3 -0.26 0.06 -0.03 -0.04 3.93 3.65 2d35A4 ALA 47 H -0.35 0.13 -0.76 -0.55 8.40 6.87 2d35A4 ALA 47 HA -0.32 0.06 0.31 -0.75 4.34 3.64 2d35A4 ALA 47 HB3 -1.54 0.01 -0.00 -0.04 1.41 -0.16 2d35A4 GLN 48 H -0.36 0.44 -0.08 -0.55 8.47 7.91 2d35A4 GLN 48 HA 0.13 -0.02 0.42 -0.75 4.36 4.13 2d35A4 GLN 48 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 2d35A4 GLN 48 HB3 -0.06 0.14 0.18 -0.04 2.02 2.25 2d35A4 GLN 48 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 2d35A4 GLN 48 HG3 0.02 0.02 -0.24 -0.04 2.39 2.15 2d35A4 GLN 48 HE21 0.03 0.03 -0.18 -0.04 6.97 6.81 2d35A4 GLN 48 HE22 0.06 0.01 -0.05 -0.04 7.69 7.67 2d35A4 ARG 49 H -0.04 0.33 -0.16 -0.55 8.46 8.04 2d35A4 ARG 49 HA 0.00 0.05 0.36 -0.75 4.34 4.00 2d35A4 ARG 49 HB2 0.02 0.06 0.04 -0.04 1.90 1.98 2d35A4 ARG 49 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 2d35A4 ARG 49 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 2d35A4 ARG 49 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 2d35A4 ARG 49 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 2d35A4 ARG 49 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 2d35A4 TRP 50 H 0.15 0.44 -0.46 -0.55 7.97 7.56 2d35A4 TRP 50 HA -0.07 0.04 0.51 -0.75 4.62 4.35 2d35A4 TRP 50 HB2 -0.16 0.11 0.10 -0.04 3.23 3.25 2d35A4 TRP 50 HB3 -0.07 0.04 0.20 -0.04 3.23 3.35 2d35A4 TRP 50 HD1 -0.01 -0.02 -0.17 -0.04 7.22 6.98 2d35A4 TRP 50 HE1 -0.01 0.03 -0.14 -0.04 10.20 10.03 2d35A4 TRP 50 HE3 -0.14 0.00 -0.03 -0.04 7.59 7.38 2d35A4 TRP 50 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.36 2d35A4 TRP 50 HZ3 -0.09 -0.01 -0.02 -0.04 7.13 6.96 2d35A4 TRP 50 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2d35A4 ALA 51 H 0.28 0.67 0.12 -0.55 8.40 8.92 2d35A4 ALA 51 HA 0.14 0.01 0.38 -0.75 4.34 4.11 2d35A4 ALA 51 HB3 0.29 0.02 0.07 -0.04 1.41 1.74 2d35A4 ASN 52 H 0.06 0.43 -0.47 -0.55 8.53 8.00 2d35A4 ASN 52 HA 0.01 0.05 0.47 -0.75 4.76 4.54 2d35A4 ASN 52 HB2 0.03 0.23 0.08 -0.04 2.88 3.18 2d35A4 ASN 52 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.77 2d35A4 ASN 52 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 2d35A4 ASN 52 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.61 2d35A4 GLN 53 H -0.10 0.45 -0.14 -0.55 8.47 8.13 2d35A4 GLN 53 HA -0.11 0.03 0.38 -0.75 4.36 3.91 2d35A4 GLN 53 HB2 -0.33 0.18 0.28 -0.04 2.15 2.23 2d35A4 GLN 53 HB3 -0.30 -0.05 -0.02 -0.04 2.02 1.61 2d35A4 GLN 53 HG2 -0.11 -0.02 0.09 -0.04 2.40 2.32 2d35A4 GLN 53 HG3 -0.19 -0.01 0.06 -0.04 2.39 2.20 2d35A4 GLN 53 HE21 -0.15 -0.01 -0.00 -0.04 6.97 6.77 2d35A4 GLN 53 HE22 -0.11 -0.02 -0.01 -0.04 7.69 7.51 2d35A4 ILE 54 H -0.21 0.41 -0.22 -0.55 8.25 7.68 2d35A4 ILE 54 HA -0.16 0.05 0.40 -0.75 4.18 3.72 2d35A4 ILE 54 HB -0.11 0.08 0.05 -0.04 1.89 1.88 2d35A4 ILE 54 HG12 -0.40 0.24 0.07 -0.04 1.49 1.36 2d35A4 ILE 54 HG13 -0.16 0.01 -0.01 -0.04 1.21 1.01 2d35A4 ILE 54 HG23 -0.12 -0.03 -0.10 -0.04 0.93 0.64 2d35A4 ILE 54 HD13 -0.30 -0.02 -0.07 -0.04 0.88 0.46 2d35A4 ARG 55 H -0.07 0.40 -0.23 -0.55 8.46 8.01 2d35A4 ARG 55 HA -0.05 0.04 0.37 -0.75 4.34 3.95 2d35A4 ARG 55 HB2 -0.02 0.22 0.22 -0.04 1.90 2.28 2d35A4 ARG 55 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.79 2d35A4 ARG 55 HG2 -0.02 -0.06 0.08 -0.04 1.67 1.63 2d35A4 ARG 55 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 2d35A4 ARG 55 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.06 2d35A4 ARG 55 HD3 -0.02 0.09 0.03 -0.04 3.22 3.28 2d35A4 GLN 56 H -0.06 0.44 -0.45 -0.55 8.47 7.86 2d35A4 GLN 56 HA -0.03 0.02 0.34 -0.75 4.36 3.94 2d35A4 GLN 56 HB2 -0.05 0.10 0.10 -0.04 2.15 2.25 2d35A4 GLN 56 HB3 -0.06 0.08 0.04 -0.04 2.02 2.04 2d35A4 GLN 56 HG2 -0.03 -0.01 0.09 -0.04 2.40 2.41 2d35A4 GLN 56 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 2d35A4 GLN 56 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2d35A4 GLN 56 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.54 2d35A4 GLU 57 H -0.06 0.28 -0.39 -0.55 8.60 7.88 2d35A4 GLU 57 HA -0.04 0.15 0.86 -0.75 4.29 4.51 2d35A4 GLU 57 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 2d35A4 GLU 57 HB3 -0.06 0.01 0.06 -0.04 1.99 1.96 2d35A4 GLU 57 HG2 -0.03 -0.03 0.13 -0.04 2.34 2.37 2d35A4 GLU 57 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.31 2d35A4 GLY 58 H -0.05 0.56 0.03 -0.55 8.43 8.42 2d35A4 GLY 58 HA2 -0.03 0.02 0.65 -0.51 4.01 4.14 2d35A4 GLY 58 HA3 -0.05 -0.04 0.40 -0.51 4.01 3.81 2d35A4 GLU 59 H -0.02 0.46 -0.58 -0.55 8.60 7.91 2d35A4 GLU 59 HA -0.01 -0.06 0.35 -0.75 4.29 3.82 2d35A4 GLU 59 HB2 -0.02 0.18 -0.51 -0.04 2.09 1.70 2d35A4 GLU 59 HB3 -0.01 0.02 -0.22 -0.04 1.99 1.73 2d35A4 GLU 59 HG2 -0.01 0.06 0.25 -0.04 2.34 2.61 2d35A4 GLU 59 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2d35A4 VAL 60 H -0.01 0.12 0.10 -0.55 8.24 7.91 2d35A4 VAL 60 HA -0.01 0.02 0.56 -0.75 4.13 3.95 2d35A4 VAL 60 HB -0.00 -0.05 -0.01 -0.04 2.12 2.01 2d35A4 VAL 60 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 2d35A4 VAL 60 HG23 -0.00 0.02 0.12 -0.04 0.95 1.04 2d35A4 THR 61 H -0.01 0.11 0.28 -0.55 8.28 8.11 2d35A4 THR 61 HA -0.01 0.21 0.78 -0.75 4.39 4.62 2d35A4 THR 61 HB -0.01 0.15 0.05 -0.04 4.32 4.47 2d35A4 THR 61 HG23 -0.01 -0.03 0.11 -0.04 1.22 1.24 2d35A4 GLU 62 H -0.01 -0.01 0.04 -0.55 8.60 8.08 2d35A4 GLU 62 HA -0.01 0.29 0.75 -0.75 4.29 4.57 2d35A4 GLU 62 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 2d35A4 GLU 62 HB3 -0.01 0.00 0.07 -0.04 1.99 2.02 2d35A4 GLU 62 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 2d35A4 GLU 62 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.37