============================================================================= 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 -10.017 9.584 6.187 -99.200 -91.000 PHE 15 1.000 -1.143 -0.424 3.149 -99.200 -91.000 TRP 19 1.040 -3.004 17.874 5.096 -99.200 -91.000 TRP6 19 1.020 -3.173 20.226 5.013 -99.200 -91.000 TYR 25 0.840 -0.445 6.730 1.132 -99.200 -91.000 PHE 28 1.000 7.119 -2.296 5.760 -99.200 -91.000 PHE 35 1.000 9.987 -11.807 2.835 -99.200 -91.000 PHE 41 1.000 5.796 3.479 -5.298 -99.200 -91.000 TRP 50 1.040 2.610 -5.145 -2.952 -99.200 -91.000 TRP6 50 1.020 3.653 -4.474 -4.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d35A2 THR 1 HA 0.00 -0.01 0.11 -0.75 4.39 3.74 2d35A2 THR 1 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2d35A2 THR 1 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2d35A2 GLU 2 H 0.00 0.11 0.07 -0.55 8.60 8.23 2d35A2 GLU 2 HA -0.00 0.07 0.50 -0.75 4.29 4.10 2d35A2 GLU 2 HB2 0.00 -0.01 0.16 -0.04 2.09 2.21 2d35A2 GLU 2 HB3 0.00 -0.02 0.03 -0.04 1.99 1.97 2d35A2 GLU 2 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 2d35A2 GLU 2 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2d35A2 PRO 3 HA 0.00 0.01 0.48 -0.51 4.44 4.42 2d35A2 PRO 3 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.27 2d35A2 PRO 3 HB3 0.00 -0.00 0.09 -0.04 2.02 2.06 2d35A2 PRO 3 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 2d35A2 PRO 3 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2d35A2 PRO 3 HD2 0.00 -0.00 0.15 -0.04 3.68 3.79 2d35A2 PRO 3 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 2d35A2 ALA 4 H -0.00 0.09 0.08 -0.55 8.40 8.02 2d35A2 ALA 4 HA -0.00 0.08 0.38 -0.75 4.34 4.05 2d35A2 ALA 4 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 2d35A2 PRO 5 HA -0.00 0.11 0.56 -0.51 4.44 4.60 2d35A2 PRO 5 HB2 -0.00 0.08 0.08 -0.04 2.28 2.40 2d35A2 PRO 5 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 2d35A2 PRO 5 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 2d35A2 PRO 5 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2d35A2 PRO 5 HD2 -0.00 0.15 -0.00 -0.04 3.68 3.78 2d35A2 PRO 5 HD3 -0.00 -0.07 0.14 -0.04 3.65 3.67 2d35A2 PRO 6 HA -0.01 0.06 0.37 -0.51 4.44 4.35 2d35A2 PRO 6 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 2d35A2 PRO 6 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2d35A2 PRO 6 HG2 0.00 -0.02 0.01 -0.04 2.03 1.98 2d35A2 PRO 6 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2d35A2 PRO 6 HD2 0.00 0.01 0.28 -0.04 3.68 3.93 2d35A2 PRO 6 HD3 -0.00 0.44 0.37 -0.04 3.65 4.42 2d35A2 GLU 7 H -0.03 0.21 0.14 -0.55 8.60 8.38 2d35A2 GLU 7 HA -0.01 0.13 0.62 -0.75 4.29 4.28 2d35A2 GLU 7 HB2 -0.33 -0.15 0.12 -0.04 2.09 1.69 2d35A2 GLU 7 HB3 -0.08 0.14 -0.04 -0.04 1.99 1.97 2d35A2 GLU 7 HG2 -0.08 -0.10 -0.08 -0.04 2.34 2.03 2d35A2 GLU 7 HG3 -0.14 0.20 0.06 -0.04 2.34 2.42 2d35A2 HIS 8 H -0.07 0.15 0.14 -0.55 8.41 8.09 2d35A2 HIS 8 HA 0.01 0.08 0.42 -0.75 4.63 4.39 2d35A2 HIS 8 HB2 0.02 0.01 0.03 -0.04 3.26 3.29 2d35A2 HIS 8 HB3 0.00 0.03 0.13 -0.04 3.20 3.32 2d35A2 HIS 8 HD2 0.05 0.04 0.00 -0.04 6.97 7.02 2d35A2 HIS 8 HE1 0.01 0.05 0.06 -0.04 7.75 7.83 2d35A2 ALA 9 H -0.81 0.09 -0.00 -0.55 8.40 7.13 2d35A2 ALA 9 HA 0.06 0.16 0.90 -0.75 4.34 4.70 2d35A2 ALA 9 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 2d35A2 ILE 10 H 0.07 0.10 0.04 -0.55 8.25 7.91 2d35A2 ILE 10 HA 0.01 0.22 0.88 -0.75 4.18 4.53 2d35A2 ILE 10 HB 0.14 -0.04 0.24 -0.04 1.89 2.19 2d35A2 ILE 10 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 2d35A2 ILE 10 HG13 -0.01 -0.02 -0.40 -0.04 1.21 0.75 2d35A2 ILE 10 HG23 0.10 -0.01 -0.04 -0.04 0.93 0.94 2d35A2 ILE 10 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.68 2d35A2 LYS 11 H -0.01 0.25 0.02 -0.55 8.42 8.12 2d35A2 LYS 11 HA -0.09 0.19 0.92 -0.75 4.32 4.59 2d35A2 LYS 11 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 2d35A2 LYS 11 HB3 -0.04 0.02 0.19 -0.04 1.79 1.92 2d35A2 LYS 11 HG2 -0.04 0.02 -0.19 -0.04 1.46 1.21 2d35A2 LYS 11 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.30 2d35A2 LYS 11 HD2 -0.08 0.03 -0.15 -0.04 1.69 1.45 2d35A2 LYS 11 HD3 -0.17 -0.09 -0.44 -0.04 1.68 0.94 2d35A2 LYS 11 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 2d35A2 LYS 11 HE3 -0.06 0.06 -0.13 -0.04 2.99 2.82 2d35A2 MET 12 H -0.54 0.06 0.11 -0.55 8.47 7.56 2d35A2 MET 12 HA -0.13 0.29 0.90 -0.75 4.52 4.83 2d35A2 MET 12 HB2 0.02 0.04 -0.05 -0.04 2.15 2.12 2d35A2 MET 12 HB3 -0.11 -0.22 0.17 -0.04 2.03 1.84 2d35A2 MET 12 HG2 0.07 -0.05 -0.00 -0.04 2.63 2.61 2d35A2 MET 12 HG3 -0.05 0.07 -0.17 -0.04 2.56 2.38 2d35A2 MET 12 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2d35A2 ASP 13 H -1.05 0.02 0.15 -0.55 8.40 6.97 2d35A2 ASP 13 HA -0.17 0.22 0.61 -0.75 4.63 4.54 2d35A2 ASP 13 HB2 0.04 -0.07 0.15 -0.04 2.71 2.79 2d35A2 ASP 13 HB3 -0.07 0.05 0.10 -0.04 2.70 2.74 2d35A2 SER 14 H -1.55 -0.14 0.08 -0.55 8.46 6.30 2d35A2 SER 14 HA -0.18 0.10 0.23 -0.75 4.49 3.89 2d35A2 SER 14 HB2 0.02 -0.05 0.24 -0.04 3.95 4.12 2d35A2 SER 14 HB3 -0.01 0.16 0.30 -0.04 3.93 4.34 2d35A2 PHE 15 H -0.60 -0.01 0.19 -0.55 8.34 7.36 2d35A2 PHE 15 HA 0.11 0.36 1.21 -0.75 4.62 5.54 2d35A2 PHE 15 HB2 0.10 0.30 0.24 -0.04 3.15 3.75 2d35A2 PHE 15 HB3 0.27 -0.07 0.17 -0.04 3.06 3.39 2d35A2 PHE 15 HD2 -0.01 0.26 -0.12 -0.04 7.28 7.37 2d35A2 PHE 15 HE2 -0.06 0.14 -0.33 -0.04 7.38 7.08 2d35A2 PHE 15 HZ 0.01 0.12 -0.05 -0.04 7.32 7.36 2d35A2 ARG 16 H 0.18 0.53 0.18 -0.55 8.46 8.80 2d35A2 ARG 16 HA 0.19 -0.03 0.51 -0.75 4.34 4.25 2d35A2 ARG 16 HB2 0.06 0.02 -0.41 -0.04 1.90 1.53 2d35A2 ARG 16 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 2d35A2 ARG 16 HG2 0.11 -0.02 -0.08 -0.04 1.67 1.64 2d35A2 ARG 16 HG3 0.06 0.01 -0.03 -0.04 1.67 1.67 2d35A2 ARG 16 HD2 0.05 0.03 -0.10 -0.04 3.22 3.16 2d35A2 ARG 16 HD3 0.08 -0.02 -0.13 -0.04 3.22 3.11 2d35A2 ASP 17 H 0.25 0.12 0.08 -0.55 8.40 8.30 2d35A2 ASP 17 HA 0.01 0.00 0.88 -0.75 4.63 4.77 2d35A2 ASP 17 HB2 0.42 -0.04 0.04 -0.04 2.71 3.08 2d35A2 ASP 17 HB3 0.24 0.04 0.01 -0.04 2.70 2.95 2d35A2 VAL 18 H 0.06 0.13 -0.02 -0.55 8.24 7.87 2d35A2 VAL 18 HA 0.15 0.22 0.85 -0.75 4.13 4.60 2d35A2 VAL 18 HB 0.06 -0.22 -0.15 -0.04 2.12 1.77 2d35A2 VAL 18 HG13 0.09 0.03 -0.12 -0.04 0.97 0.94 2d35A2 VAL 18 HG23 0.08 0.15 -0.35 -0.04 0.95 0.78 2d35A2 TRP 19 H 0.29 0.22 0.06 -0.55 7.97 7.99 2d35A2 TRP 19 HA 0.00 0.09 0.61 -0.75 4.62 4.57 2d35A2 TRP 19 HB2 -0.01 -0.00 0.17 -0.04 3.23 3.34 2d35A2 TRP 19 HB3 -0.00 0.05 0.14 -0.04 3.23 3.37 2d35A2 TRP 19 HD1 0.01 -0.05 -0.16 -0.04 7.22 6.98 2d35A2 TRP 19 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2d35A2 TRP 19 HE3 -0.00 0.00 -0.01 -0.04 7.59 7.53 2d35A2 TRP 19 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2d35A2 TRP 19 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 2d35A2 TRP 19 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2d35A2 MET 20 H -0.08 0.25 0.08 -0.55 8.47 8.18 2d35A2 MET 20 HA -0.06 0.07 0.36 -0.75 4.52 4.14 2d35A2 MET 20 HB2 0.06 -0.03 -0.52 -0.04 2.15 1.62 2d35A2 MET 20 HB3 0.01 0.00 -0.06 -0.04 2.03 1.94 2d35A2 MET 20 HG2 0.02 -0.04 0.11 -0.04 2.63 2.67 2d35A2 MET 20 HG3 0.08 0.21 0.25 -0.04 2.56 3.05 2d35A2 MET 20 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2d35A2 LEU 21 H -0.00 0.05 -0.02 -0.55 8.37 7.85 2d35A2 LEU 21 HA -0.05 0.07 0.38 -0.75 4.35 3.99 2d35A2 LEU 21 HB2 -0.03 0.10 -0.41 -0.04 1.64 1.26 2d35A2 LEU 21 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 2d35A2 LEU 21 HG -0.04 -0.03 0.15 -0.04 1.64 1.68 2d35A2 LEU 21 HD13 -0.06 0.02 0.15 -0.04 0.93 1.00 2d35A2 LEU 21 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.87 2d35A2 ARG 22 H -0.00 0.10 0.12 -0.55 8.46 8.13 2d35A2 ARG 22 HA -0.01 0.26 0.77 -0.75 4.34 4.61 2d35A2 ARG 22 HB2 0.03 -0.09 -0.01 -0.04 1.90 1.78 2d35A2 ARG 22 HB3 0.02 0.06 0.17 -0.04 1.80 2.01 2d35A2 ARG 22 HG2 0.00 0.15 -0.03 -0.04 1.67 1.76 2d35A2 ARG 22 HG3 0.01 -0.10 -0.36 -0.04 1.67 1.18 2d35A2 ARG 22 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2d35A2 ARG 22 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2d35A2 GLY 23 H -0.04 0.13 0.06 -0.55 8.43 8.03 2d35A2 GLY 23 HA2 -0.06 0.51 1.32 -0.51 4.01 5.27 2d35A2 GLY 23 HA3 -0.07 -0.04 0.47 -0.51 4.01 3.86 2d35A2 LYS 24 H -0.21 0.47 0.16 -0.55 8.42 8.29 2d35A2 LYS 24 HA -0.36 0.11 0.55 -0.75 4.32 3.86 2d35A2 LYS 24 HB2 -0.06 0.02 -0.15 -0.04 1.87 1.63 2d35A2 LYS 24 HB3 -0.07 -0.01 -0.06 -0.04 1.79 1.61 2d35A2 LYS 24 HG2 -0.11 0.14 0.25 -0.04 1.46 1.70 2d35A2 LYS 24 HG3 -0.07 -0.05 -0.32 -0.04 1.46 0.98 2d35A2 LYS 24 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 2d35A2 LYS 24 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2d35A2 LYS 24 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 2d35A2 LYS 24 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2d35A2 TYR 25 H -0.17 0.36 0.17 -0.55 8.29 8.10 2d35A2 TYR 25 HA 0.10 0.14 1.05 -0.75 4.56 5.10 2d35A2 TYR 25 HB2 -0.05 -0.07 -0.04 -0.04 3.06 2.86 2d35A2 TYR 25 HB3 -0.18 0.02 -0.11 -0.04 2.98 2.66 2d35A2 TYR 25 HD2 0.07 -0.05 -0.26 -0.04 7.15 6.88 2d35A2 TYR 25 HE2 0.06 0.03 -0.22 -0.04 6.85 6.68 2d35A2 VAL 26 H 0.28 0.37 0.05 -0.55 8.24 8.39 2d35A2 VAL 26 HA -0.22 0.26 0.65 -0.75 4.13 4.07 2d35A2 VAL 26 HB -0.09 -0.07 -0.24 -0.04 2.12 1.67 2d35A2 VAL 26 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.75 2d35A2 VAL 26 HG23 -0.61 0.09 -0.20 -0.04 0.95 0.19 2d35A2 ALA 27 H -0.38 0.45 0.16 -0.55 8.40 8.08 2d35A2 ALA 27 HA 0.00 0.11 0.92 -0.75 4.34 4.62 2d35A2 ALA 27 HB3 0.17 -0.01 0.02 -0.04 1.41 1.54 2d35A2 PHE 28 H -0.09 0.21 0.03 -0.55 8.34 7.94 2d35A2 PHE 28 HA 0.02 0.17 0.99 -0.75 4.62 5.04 2d35A2 PHE 28 HB2 -0.02 0.03 0.14 -0.04 3.15 3.26 2d35A2 PHE 28 HB3 -0.06 0.03 -0.01 -0.04 3.06 2.97 2d35A2 PHE 28 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 2d35A2 PHE 28 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.21 2d35A2 PHE 28 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.12 2d35A2 VAL 29 H 0.15 0.34 0.14 -0.55 8.24 8.32 2d35A2 VAL 29 HA 0.07 0.18 0.97 -0.75 4.13 4.60 2d35A2 VAL 29 HB 0.12 0.04 -0.04 -0.04 2.12 2.20 2d35A2 VAL 29 HG13 0.15 0.03 -0.09 -0.04 0.97 1.01 2d35A2 VAL 29 HG23 0.23 -0.04 0.13 -0.04 0.95 1.23 2d35A2 LEU 30 H -0.00 0.25 0.15 -0.55 8.37 8.23 2d35A2 LEU 30 HA -0.16 0.10 0.86 -0.75 4.35 4.40 2d35A2 LEU 30 HB2 -0.14 0.07 -0.03 -0.04 1.64 1.50 2d35A2 LEU 30 HB3 -0.41 -0.00 -0.17 -0.04 1.64 1.01 2d35A2 LEU 30 HG -0.03 -0.03 0.12 -0.04 1.64 1.65 2d35A2 LEU 30 HD13 -0.00 0.01 -0.18 -0.04 0.93 0.72 2d35A2 LEU 30 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2d35A2 MET 31 H 0.35 0.13 -0.04 -0.55 8.47 8.36 2d35A2 MET 31 HA 0.09 0.23 0.84 -0.75 4.52 4.92 2d35A2 MET 31 HB2 0.13 0.27 -0.07 -0.04 2.15 2.44 2d35A2 MET 31 HB3 0.08 -0.10 0.16 -0.04 2.03 2.13 2d35A2 MET 31 HG2 0.09 0.08 -0.29 -0.04 2.63 2.47 2d35A2 MET 31 HG3 0.17 -0.12 -0.28 -0.04 2.56 2.29 2d35A2 MET 31 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.13 2d35A2 GLY 32 H 0.07 0.18 0.13 -0.55 8.43 8.26 2d35A2 GLY 32 HA2 0.06 0.12 0.57 -0.51 4.01 4.26 2d35A2 GLY 32 HA3 0.04 0.04 0.32 -0.51 4.01 3.91 2d35A2 GLU 33 H 0.06 0.11 -0.10 -0.55 8.60 8.13 2d35A2 GLU 33 HA 0.01 0.13 0.89 -0.75 4.29 4.57 2d35A2 GLU 33 HB2 0.02 0.02 0.16 -0.04 2.09 2.24 2d35A2 GLU 33 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2d35A2 GLU 33 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 2d35A2 GLU 33 HG3 0.01 0.15 -0.13 -0.04 2.34 2.33 2d35A2 SER 34 H -0.04 0.13 -0.07 -0.55 8.46 7.93 2d35A2 SER 34 HA -0.32 -0.03 0.36 -0.75 4.49 3.75 2d35A2 SER 34 HB2 -0.14 -0.01 0.09 -0.04 3.95 3.85 2d35A2 SER 34 HB3 -0.08 -0.06 -0.22 -0.04 3.93 3.53 2d35A2 PHE 35 H -0.63 0.16 0.16 -0.55 8.34 7.47 2d35A2 PHE 35 HA 0.05 0.21 0.65 -0.75 4.62 4.78 2d35A2 PHE 35 HB2 0.09 0.30 0.17 -0.04 3.15 3.66 2d35A2 PHE 35 HB3 0.06 -0.24 -0.07 -0.04 3.06 2.77 2d35A2 PHE 35 HD2 0.07 -0.02 -0.32 -0.04 7.28 6.97 2d35A2 PHE 35 HE2 0.05 0.00 -0.08 -0.04 7.38 7.31 2d35A2 PHE 35 HZ 0.03 -0.00 -0.05 -0.04 7.32 7.26 2d35A2 LEU 36 H 0.36 0.23 0.12 -0.55 8.37 8.54 2d35A2 LEU 36 HA 0.26 0.16 1.00 -0.75 4.35 5.03 2d35A2 LEU 36 HB2 0.20 -0.03 0.09 -0.04 1.64 1.85 2d35A2 LEU 36 HB3 0.43 0.02 -0.08 -0.04 1.64 1.96 2d35A2 LEU 36 HG -0.07 0.00 -0.04 -0.04 1.64 1.49 2d35A2 LEU 36 HD13 0.15 0.01 0.03 -0.04 0.93 1.09 2d35A2 LEU 36 HD23 0.05 0.06 -0.27 -0.04 0.89 0.68 2d35A2 ARG 37 H 0.32 0.19 0.17 -0.55 8.46 8.59 2d35A2 ARG 37 HA 0.26 0.17 0.98 -0.75 4.34 5.00 2d35A2 ARG 37 HB2 0.34 -0.00 -0.01 -0.04 1.90 2.19 2d35A2 ARG 37 HB3 0.20 0.00 0.08 -0.04 1.80 2.03 2d35A2 ARG 37 HG2 0.22 0.02 0.04 -0.04 1.67 1.91 2d35A2 ARG 37 HG3 0.19 -0.00 -0.04 -0.04 1.67 1.78 2d35A2 ARG 37 HD2 0.11 -0.00 -0.21 -0.04 3.22 3.08 2d35A2 ARG 37 HD3 0.14 -0.01 -0.22 -0.04 3.22 3.09 2d35A2 SER 38 H 0.05 0.30 0.16 -0.55 8.46 8.43 2d35A2 SER 38 HA -0.21 0.18 0.91 -0.75 4.49 4.61 2d35A2 SER 38 HB2 -0.87 -0.04 -0.14 -0.04 3.95 2.86 2d35A2 SER 38 HB3 -0.78 -0.08 0.21 -0.04 3.93 3.23 2d35A2 PRO 39 HA -0.02 0.02 0.32 -0.51 4.44 4.26 2d35A2 PRO 39 HB2 -0.32 0.13 0.01 -0.04 2.28 2.05 2d35A2 PRO 39 HB3 -0.12 -0.02 0.16 -0.04 2.02 2.01 2d35A2 PRO 39 HG2 -0.13 0.05 0.06 -0.04 2.03 1.96 2d35A2 PRO 39 HG3 -0.05 0.02 0.05 -0.04 2.03 2.02 2d35A2 PRO 39 HD2 -0.18 0.11 0.15 -0.04 3.68 3.71 2d35A2 PRO 39 HD3 -0.04 0.17 -0.01 -0.04 3.65 3.73 2d35A2 ALA 40 H -0.12 0.06 0.17 -0.55 8.40 7.95 2d35A2 ALA 40 HA -0.11 0.29 0.69 -0.75 4.34 4.47 2d35A2 ALA 40 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.34 2d35A2 PHE 41 H 0.06 0.69 0.43 -0.55 8.34 8.97 2d35A2 PHE 41 HA -0.03 0.21 0.81 -0.75 4.62 4.86 2d35A2 PHE 41 HB2 -0.13 0.13 -0.01 -0.04 3.15 3.10 2d35A2 PHE 41 HB3 -0.03 -0.23 0.15 -0.04 3.06 2.90 2d35A2 PHE 41 HD2 -0.13 -0.02 0.00 -0.04 7.28 7.09 2d35A2 PHE 41 HE2 -0.07 0.00 -0.01 -0.04 7.38 7.26 2d35A2 PHE 41 HZ -0.03 0.00 -0.01 -0.04 7.32 7.25 2d35A2 THR 42 H 0.34 0.19 0.11 -0.55 8.28 8.37 2d35A2 THR 42 HA 0.39 0.20 0.88 -0.75 4.39 5.11 2d35A2 THR 42 HB 0.12 0.01 0.13 -0.04 4.32 4.55 2d35A2 THR 42 HG23 0.15 0.01 0.10 -0.04 1.22 1.44 2d35A2 VAL 43 H 0.17 0.16 -0.25 -0.55 8.24 7.77 2d35A2 VAL 43 HA -0.25 0.27 0.83 -0.75 4.13 4.23 2d35A2 VAL 43 HB -0.14 0.14 -0.10 -0.04 2.12 1.98 2d35A2 VAL 43 HG13 -0.24 -0.02 0.07 -0.04 0.97 0.74 2d35A2 VAL 43 HG23 -0.16 -0.05 0.02 -0.04 0.95 0.72 2d35A2 PRO 44 HA -0.57 0.08 0.48 -0.51 4.44 3.92 2d35A2 PRO 44 HB2 -0.18 0.04 0.09 -0.04 2.28 2.18 2d35A2 PRO 44 HB3 -0.72 0.01 0.06 -0.04 2.02 1.32 2d35A2 PRO 44 HG2 -0.24 0.11 0.05 -0.04 2.03 1.90 2d35A2 PRO 44 HG3 -0.33 0.10 0.07 -0.04 2.03 1.83 2d35A2 PRO 44 HD2 -0.35 0.14 0.22 -0.04 3.68 3.65 2d35A2 PRO 44 HD3 -1.14 0.19 -0.00 -0.04 3.65 2.65 2d35A2 GLU 45 H -0.25 0.12 -0.26 -0.55 8.60 7.67 2d35A2 GLU 45 HA -0.08 0.16 0.45 -0.75 4.29 4.07 2d35A2 GLU 45 HB2 -0.11 0.00 0.12 -0.04 2.09 2.06 2d35A2 GLU 45 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 2d35A2 GLU 45 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 2d35A2 GLU 45 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2d35A2 SER 46 H -0.13 0.14 -0.07 -0.55 8.46 7.86 2d35A2 SER 46 HA 0.01 0.10 0.32 -0.75 4.49 4.17 2d35A2 SER 46 HB2 -0.10 -0.00 0.06 -0.04 3.95 3.87 2d35A2 SER 46 HB3 0.08 0.06 -0.05 -0.04 3.93 3.98 2d35A2 ALA 47 H -0.26 0.08 -0.84 -0.55 8.40 6.83 2d35A2 ALA 47 HA -0.45 0.07 0.32 -0.75 4.34 3.54 2d35A2 ALA 47 HB3 -1.46 0.06 0.08 -0.04 1.41 0.04 2d35A2 GLN 48 H -0.05 0.47 -0.01 -0.55 8.47 8.33 2d35A2 GLN 48 HA 0.36 -0.04 0.45 -0.75 4.36 4.38 2d35A2 GLN 48 HB2 0.14 0.08 0.18 -0.04 2.15 2.51 2d35A2 GLN 48 HB3 0.08 0.09 0.01 -0.04 2.02 2.15 2d35A2 GLN 48 HG2 0.16 -0.09 0.08 -0.04 2.40 2.51 2d35A2 GLN 48 HG3 0.11 0.02 -0.01 -0.04 2.39 2.47 2d35A2 GLN 48 HE21 0.09 -0.12 -0.02 -0.04 6.97 6.88 2d35A2 GLN 48 HE22 0.05 0.06 -0.08 -0.04 7.69 7.67 2d35A2 ARG 49 H 0.05 0.29 -0.34 -0.55 8.46 7.91 2d35A2 ARG 49 HA 0.05 0.09 0.47 -0.75 4.34 4.20 2d35A2 ARG 49 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2d35A2 ARG 49 HB3 0.02 0.01 -0.01 -0.04 1.80 1.79 2d35A2 ARG 49 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 2d35A2 ARG 49 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 2d35A2 ARG 49 HD2 0.02 0.00 -0.00 -0.04 3.22 3.19 2d35A2 ARG 49 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2d35A2 TRP 50 H 0.21 0.35 -0.36 -0.55 7.97 7.62 2d35A2 TRP 50 HA -0.00 0.09 0.59 -0.75 4.62 4.54 2d35A2 TRP 50 HB2 -0.05 0.08 0.08 -0.04 3.23 3.29 2d35A2 TRP 50 HB3 -0.06 -0.02 0.21 -0.04 3.23 3.32 2d35A2 TRP 50 HD1 0.04 -0.02 -0.47 -0.04 7.22 6.73 2d35A2 TRP 50 HE1 0.06 -0.01 -0.27 -0.04 10.20 9.94 2d35A2 TRP 50 HE3 -0.02 -0.02 -0.05 -0.04 7.59 7.47 2d35A2 TRP 50 HZ2 0.06 0.07 -0.09 -0.04 7.44 7.44 2d35A2 TRP 50 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.07 2d35A2 TRP 50 HH2 0.06 0.01 -0.00 -0.04 7.19 7.21 2d35A2 ALA 51 H 0.35 0.60 0.13 -0.55 8.40 8.93 2d35A2 ALA 51 HA 0.32 0.07 0.42 -0.75 4.34 4.39 2d35A2 ALA 51 HB3 0.30 -0.00 0.07 -0.04 1.41 1.73 2d35A2 ASN 52 H 0.16 0.38 -0.15 -0.55 8.53 8.37 2d35A2 ASN 52 HA 0.07 0.02 0.35 -0.75 4.76 4.45 2d35A2 ASN 52 HB2 0.08 0.05 0.18 -0.04 2.88 3.15 2d35A2 ASN 52 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 2d35A2 ASN 52 HD21 0.04 -0.02 0.00 -0.04 7.03 7.02 2d35A2 ASN 52 HD22 0.03 0.01 -0.02 -0.04 7.74 7.71 2d35A2 GLN 53 H 0.03 0.23 -0.61 -0.55 8.47 7.58 2d35A2 GLN 53 HA -0.02 0.03 0.36 -0.75 4.36 3.98 2d35A2 GLN 53 HB2 -0.09 0.33 0.21 -0.04 2.15 2.55 2d35A2 GLN 53 HB3 -0.14 -0.03 -0.01 -0.04 2.02 1.80 2d35A2 GLN 53 HG2 -0.05 -0.06 0.05 -0.04 2.40 2.31 2d35A2 GLN 53 HG3 -0.09 0.07 0.08 -0.04 2.39 2.41 2d35A2 GLN 53 HE21 -0.05 -0.00 -0.00 -0.04 6.97 6.87 2d35A2 GLN 53 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 2d35A2 ILE 54 H -0.01 0.41 -0.14 -0.55 8.25 7.95 2d35A2 ILE 54 HA -0.01 0.04 0.36 -0.75 4.18 3.82 2d35A2 ILE 54 HB 0.10 0.08 0.10 -0.04 1.89 2.13 2d35A2 ILE 54 HG12 -0.03 0.34 0.16 -0.04 1.49 1.92 2d35A2 ILE 54 HG13 0.13 -0.05 0.03 -0.04 1.21 1.28 2d35A2 ILE 54 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.89 2d35A2 ILE 54 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.64 2d35A2 ARG 55 H 0.05 0.52 -0.21 -0.55 8.46 8.28 2d35A2 ARG 55 HA 0.04 0.01 0.35 -0.75 4.34 3.99 2d35A2 ARG 55 HB2 0.05 0.10 0.13 -0.04 1.90 2.14 2d35A2 ARG 55 HB3 0.03 0.03 -0.05 -0.04 1.80 1.77 2d35A2 ARG 55 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 2d35A2 ARG 55 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.63 2d35A2 ARG 55 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2d35A2 ARG 55 HD3 0.03 -0.00 0.08 -0.04 3.22 3.29 2d35A2 GLN 56 H 0.02 0.43 -0.31 -0.55 8.47 8.06 2d35A2 GLN 56 HA 0.01 0.09 0.59 -0.75 4.36 4.30 2d35A2 GLN 56 HB2 0.01 0.17 0.14 -0.04 2.15 2.42 2d35A2 GLN 56 HB3 -0.00 -0.02 -0.05 -0.04 2.02 1.90 2d35A2 GLN 56 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 2d35A2 GLN 56 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.34 2d35A2 GLN 56 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2d35A2 GLN 56 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2d35A2 GLU 57 H -0.00 0.64 -0.01 -0.55 8.60 8.69 2d35A2 GLU 57 HA -0.01 -0.01 0.41 -0.75 4.29 3.92 2d35A2 GLU 57 HB2 -0.03 0.13 0.04 -0.04 2.09 2.18 2d35A2 GLU 57 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 2d35A2 GLU 57 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 2d35A2 GLU 57 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 2d35A2 GLY 58 H 0.02 0.42 -0.43 -0.55 8.43 7.90 2d35A2 GLY 58 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 2d35A2 GLY 58 HA3 0.03 0.01 0.25 -0.51 4.01 3.80 2d35A2 GLU 59 H 0.01 0.24 -0.44 -0.55 8.60 7.87 2d35A2 GLU 59 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2d35A2 GLU 59 HB2 0.01 -0.09 -0.31 -0.04 2.09 1.66 2d35A2 GLU 59 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 2d35A2 GLU 59 HG2 0.01 0.20 0.34 -0.04 2.34 2.84 2d35A2 GLU 59 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 2d35A2 VAL 60 H 0.00 0.12 0.08 -0.55 8.24 7.90 2d35A2 VAL 60 HA 0.00 0.06 0.55 -0.75 4.13 3.99 2d35A2 VAL 60 HB -0.00 -0.00 -0.00 -0.04 2.12 2.08 2d35A2 VAL 60 HG13 -0.00 0.06 0.04 -0.04 0.97 1.03 2d35A2 VAL 60 HG23 -0.00 -0.01 0.10 -0.04 0.95 1.00 2d35A2 THR 61 H 0.00 0.19 0.29 -0.55 8.28 8.22 2d35A2 THR 61 HA 0.00 0.18 0.84 -0.75 4.39 4.67 2d35A2 THR 61 HB 0.00 -0.10 0.10 -0.04 4.32 4.29 2d35A2 THR 61 HG23 0.01 0.07 -0.25 -0.04 1.22 1.01 2d35A2 GLU 62 H 0.00 0.15 0.06 -0.55 8.60 8.27 2d35A2 GLU 62 HA 0.00 0.03 0.21 -0.75 4.29 3.78 2d35A2 GLU 62 HB2 0.00 -0.04 -0.32 -0.04 2.09 1.69 2d35A2 GLU 62 HB3 0.00 0.13 0.16 -0.04 1.99 2.24 2d35A2 GLU 62 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2d35A2 GLU 62 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29