============================================================================= 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 -10.847 9.557 4.708 -99.200 -91.000 PHE 15 1.000 -1.152 -0.840 3.430 -99.200 -91.000 TRP 19 1.040 -4.772 12.914 10.429 -99.200 -91.000 TRP6 19 1.020 -6.019 12.720 12.423 -99.200 -91.000 TYR 25 0.840 -0.692 6.291 1.864 -99.200 -91.000 PHE 28 1.000 6.295 -3.001 6.528 -99.200 -91.000 PHE 35 1.000 11.503 -10.468 3.145 -99.200 -91.000 PHE 41 1.000 4.664 3.195 -5.086 -99.200 -91.000 TRP 50 1.040 2.557 -4.507 -3.514 -99.200 -91.000 TRP6 50 1.020 2.539 -4.534 -5.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d35A9 THR 1 HA -0.02 -0.11 0.19 -0.75 4.39 3.71 2d35A9 THR 1 HB -0.04 0.02 -0.02 -0.04 4.32 4.23 2d35A9 THR 1 HG23 -0.08 -0.01 0.02 -0.04 1.22 1.10 2d35A9 GLU 2 H -0.01 0.01 -0.01 -0.55 8.60 8.05 2d35A9 GLU 2 HA -0.01 0.04 0.45 -0.75 4.29 4.02 2d35A9 GLU 2 HB2 -0.00 0.02 -0.16 -0.04 2.09 1.91 2d35A9 GLU 2 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2d35A9 GLU 2 HG2 -0.01 -0.12 0.08 -0.04 2.34 2.25 2d35A9 GLU 2 HG3 -0.01 0.11 0.37 -0.04 2.34 2.77 2d35A9 PRO 3 HA 0.00 0.07 0.44 -0.51 4.44 4.45 2d35A9 PRO 3 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 2d35A9 PRO 3 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2d35A9 PRO 3 HG2 0.01 -0.10 0.14 -0.04 2.03 2.04 2d35A9 PRO 3 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 2d35A9 PRO 3 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 2d35A9 PRO 3 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2d35A9 ALA 4 H 0.01 0.06 0.01 -0.55 8.40 7.93 2d35A9 ALA 4 HA 0.00 0.11 0.31 -0.75 4.34 4.02 2d35A9 ALA 4 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2d35A9 PRO 5 HA 0.03 0.05 0.43 -0.51 4.44 4.45 2d35A9 PRO 5 HB2 0.03 0.11 0.04 -0.04 2.28 2.42 2d35A9 PRO 5 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 2d35A9 PRO 5 HG2 -0.00 0.14 0.00 -0.04 2.03 2.13 2d35A9 PRO 5 HG3 0.00 0.07 0.08 -0.04 2.03 2.13 2d35A9 PRO 5 HD2 0.00 0.19 0.02 -0.04 3.68 3.84 2d35A9 PRO 5 HD3 0.01 -0.10 0.13 -0.04 3.65 3.64 2d35A9 PRO 6 HA 0.03 0.11 0.40 -0.51 4.44 4.46 2d35A9 PRO 6 HB2 0.04 -0.08 0.10 -0.04 2.28 2.29 2d35A9 PRO 6 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 2d35A9 PRO 6 HG2 0.09 0.00 -0.14 -0.04 2.03 1.93 2d35A9 PRO 6 HG3 0.13 0.01 0.03 -0.04 2.03 2.15 2d35A9 PRO 6 HD2 0.07 0.10 0.16 -0.04 3.68 3.96 2d35A9 PRO 6 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 2d35A9 GLU 7 H 0.03 0.05 0.15 -0.55 8.60 8.28 2d35A9 GLU 7 HA 0.03 0.18 0.53 -0.75 4.29 4.27 2d35A9 GLU 7 HB2 0.05 -0.09 0.20 -0.04 2.09 2.21 2d35A9 GLU 7 HB3 0.08 0.03 0.01 -0.04 1.99 2.06 2d35A9 GLU 7 HG2 0.02 0.07 0.00 -0.04 2.34 2.40 2d35A9 GLU 7 HG3 0.02 -0.03 0.06 -0.04 2.34 2.36 2d35A9 HIS 8 H 0.10 0.12 0.12 -0.55 8.41 8.20 2d35A9 HIS 8 HA 0.07 0.16 0.51 -0.75 4.63 4.62 2d35A9 HIS 8 HB2 0.03 -0.04 -0.29 -0.04 3.26 2.92 2d35A9 HIS 8 HB3 0.04 0.04 -0.09 -0.04 3.20 3.15 2d35A9 HIS 8 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 2d35A9 HIS 8 HE1 0.11 -0.01 0.04 -0.04 7.75 7.84 2d35A9 ALA 9 H 0.30 0.20 0.14 -0.55 8.40 8.49 2d35A9 ALA 9 HA 0.08 0.14 0.86 -0.75 4.34 4.66 2d35A9 ALA 9 HB3 0.29 0.05 0.04 -0.04 1.41 1.74 2d35A9 ILE 10 H 0.08 0.10 0.06 -0.55 8.25 7.94 2d35A9 ILE 10 HA 0.12 0.22 0.94 -0.75 4.18 4.70 2d35A9 ILE 10 HB 0.09 -0.02 0.18 -0.04 1.89 2.09 2d35A9 ILE 10 HG12 0.03 0.06 -0.12 -0.04 1.49 1.42 2d35A9 ILE 10 HG13 0.05 0.01 -0.65 -0.04 1.21 0.58 2d35A9 ILE 10 HG23 0.09 0.00 -0.06 -0.04 0.93 0.92 2d35A9 ILE 10 HD13 -0.05 0.04 -0.25 -0.04 0.88 0.58 2d35A9 LYS 11 H 0.12 0.21 0.06 -0.55 8.42 8.26 2d35A9 LYS 11 HA 0.12 0.21 0.94 -0.75 4.32 4.83 2d35A9 LYS 11 HB2 0.10 0.01 0.07 -0.04 1.87 2.01 2d35A9 LYS 11 HB3 0.07 -0.00 0.21 -0.04 1.79 2.02 2d35A9 LYS 11 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 2d35A9 LYS 11 HG3 -0.01 0.06 -0.21 -0.04 1.46 1.27 2d35A9 LYS 11 HD2 -0.08 -0.28 -0.20 -0.04 1.69 1.09 2d35A9 LYS 11 HD3 0.04 0.09 -0.40 -0.04 1.68 1.37 2d35A9 LYS 11 HE2 -0.05 0.08 -0.17 -0.04 2.99 2.81 2d35A9 LYS 11 HE3 -0.05 -0.05 -0.20 -0.04 2.99 2.65 2d35A9 MET 12 H 0.07 0.08 0.13 -0.55 8.47 8.20 2d35A9 MET 12 HA 0.02 0.28 0.91 -0.75 4.52 4.98 2d35A9 MET 12 HB2 0.20 -0.01 0.03 -0.04 2.15 2.32 2d35A9 MET 12 HB3 0.15 -0.11 0.18 -0.04 2.03 2.21 2d35A9 MET 12 HG2 0.10 -0.01 0.01 -0.04 2.63 2.68 2d35A9 MET 12 HG3 0.06 0.05 -0.00 -0.04 2.56 2.63 2d35A9 MET 12 HE3 0.08 -0.04 -0.17 -0.04 2.10 1.94 2d35A9 ASP 13 H -0.32 0.01 0.19 -0.55 8.40 7.73 2d35A9 ASP 13 HA -0.11 0.21 0.63 -0.75 4.63 4.60 2d35A9 ASP 13 HB2 0.02 -0.03 0.14 -0.04 2.71 2.81 2d35A9 ASP 13 HB3 -0.63 -0.05 0.14 -0.04 2.70 2.12 2d35A9 SER 14 H -1.52 -0.11 0.09 -0.55 8.46 6.37 2d35A9 SER 14 HA -0.18 0.11 0.24 -0.75 4.49 3.92 2d35A9 SER 14 HB2 -0.02 0.10 -0.35 -0.04 3.95 3.64 2d35A9 SER 14 HB3 0.05 0.05 0.19 -0.04 3.93 4.18 2d35A9 PHE 15 H -0.38 0.01 0.18 -0.55 8.34 7.59 2d35A9 PHE 15 HA 0.21 0.22 1.12 -0.75 4.62 5.41 2d35A9 PHE 15 HB2 0.13 0.27 0.25 -0.04 3.15 3.76 2d35A9 PHE 15 HB3 0.32 -0.04 0.11 -0.04 3.06 3.41 2d35A9 PHE 15 HD2 0.07 0.17 -0.02 -0.04 7.28 7.46 2d35A9 PHE 15 HE2 0.03 0.06 -0.20 -0.04 7.38 7.23 2d35A9 PHE 15 HZ 0.07 0.05 -0.03 -0.04 7.32 7.36 2d35A9 ARG 16 H 0.23 0.46 0.21 -0.55 8.46 8.80 2d35A9 ARG 16 HA 0.31 -0.08 0.51 -0.75 4.34 4.33 2d35A9 ARG 16 HB2 0.06 -0.06 -0.41 -0.04 1.90 1.45 2d35A9 ARG 16 HB3 0.00 0.14 -0.03 -0.04 1.80 1.87 2d35A9 ARG 16 HG2 0.13 -0.02 0.05 -0.04 1.67 1.79 2d35A9 ARG 16 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 2d35A9 ARG 16 HD2 0.14 -0.10 -0.01 -0.04 3.22 3.22 2d35A9 ARG 16 HD3 0.17 -0.03 -0.03 -0.04 3.22 3.29 2d35A9 ASP 17 H 0.30 0.02 0.07 -0.55 8.40 8.24 2d35A9 ASP 17 HA -0.13 -0.08 0.46 -0.75 4.63 4.12 2d35A9 ASP 17 HB2 0.28 -0.09 0.09 -0.04 2.71 2.95 2d35A9 ASP 17 HB3 0.20 0.10 -0.01 -0.04 2.70 2.95 2d35A9 VAL 18 H 0.07 0.44 0.14 -0.55 8.24 8.33 2d35A9 VAL 18 HA -0.00 0.22 0.89 -0.75 4.13 4.48 2d35A9 VAL 18 HB 0.03 -0.18 -0.11 -0.04 2.12 1.83 2d35A9 VAL 18 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 2d35A9 VAL 18 HG23 -0.05 -0.01 -0.34 -0.04 0.95 0.51 2d35A9 TRP 19 H 0.14 0.19 0.06 -0.55 7.97 7.82 2d35A9 TRP 19 HA -0.01 0.14 0.61 -0.75 4.62 4.61 2d35A9 TRP 19 HB2 -0.00 -0.01 0.20 -0.04 3.23 3.37 2d35A9 TRP 19 HB3 -0.00 0.06 0.06 -0.04 3.23 3.31 2d35A9 TRP 19 HD1 -0.00 -0.05 -0.42 -0.04 7.22 6.70 2d35A9 TRP 19 HE1 0.01 -0.03 -0.09 -0.04 10.20 10.05 2d35A9 TRP 19 HE3 0.01 0.01 0.01 -0.04 7.59 7.57 2d35A9 TRP 19 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 2d35A9 TRP 19 HZ3 0.01 0.00 -0.00 -0.04 7.13 7.10 2d35A9 TRP 19 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 2d35A9 MET 20 H 0.12 0.33 0.10 -0.55 8.47 8.48 2d35A9 MET 20 HA 0.06 0.07 0.35 -0.75 4.52 4.25 2d35A9 MET 20 HB2 0.09 0.37 0.40 -0.04 2.15 2.97 2d35A9 MET 20 HB3 0.06 -0.22 -0.17 -0.04 2.03 1.66 2d35A9 MET 20 HG2 0.03 -0.03 -0.17 -0.04 2.63 2.42 2d35A9 MET 20 HG3 0.03 0.03 0.00 -0.04 2.56 2.58 2d35A9 MET 20 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 2d35A9 LEU 21 H 0.06 -0.02 -0.01 -0.55 8.37 7.84 2d35A9 LEU 21 HA 0.03 0.11 0.35 -0.75 4.35 4.09 2d35A9 LEU 21 HB2 0.01 -0.06 0.25 -0.04 1.64 1.80 2d35A9 LEU 21 HB3 0.01 0.26 0.35 -0.04 1.64 2.23 2d35A9 LEU 21 HG 0.02 -0.16 -0.49 -0.04 1.64 0.97 2d35A9 LEU 21 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 2d35A9 LEU 21 HD23 0.01 0.07 -0.11 -0.04 0.89 0.82 2d35A9 ARG 22 H 0.05 0.17 0.20 -0.55 8.46 8.32 2d35A9 ARG 22 HA 0.00 0.26 0.83 -0.75 4.34 4.68 2d35A9 ARG 22 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 2d35A9 ARG 22 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 2d35A9 ARG 22 HG2 -0.01 0.07 0.07 -0.04 1.67 1.77 2d35A9 ARG 22 HG3 0.01 0.02 -0.29 -0.04 1.67 1.36 2d35A9 ARG 22 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2d35A9 ARG 22 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.16 2d35A9 GLY 23 H -0.05 0.26 0.13 -0.55 8.43 8.23 2d35A9 GLY 23 HA2 -0.15 -0.08 0.49 -0.51 4.01 3.76 2d35A9 GLY 23 HA3 -0.07 0.09 0.37 -0.51 4.01 3.89 2d35A9 LYS 24 H -0.59 0.28 0.09 -0.55 8.42 7.64 2d35A9 LYS 24 HA -0.23 0.28 0.71 -0.75 4.32 4.32 2d35A9 LYS 24 HB2 -0.14 0.03 0.01 -0.04 1.87 1.73 2d35A9 LYS 24 HB3 -0.08 -0.02 0.01 -0.04 1.79 1.66 2d35A9 LYS 24 HG2 -0.09 0.25 0.03 -0.04 1.46 1.61 2d35A9 LYS 24 HG3 -0.10 -0.15 -0.45 -0.04 1.46 0.71 2d35A9 LYS 24 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2d35A9 LYS 24 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 2d35A9 LYS 24 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2d35A9 LYS 24 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.78 2d35A9 TYR 25 H -0.00 0.51 0.18 -0.55 8.29 8.42 2d35A9 TYR 25 HA 0.19 0.15 0.91 -0.75 4.56 5.07 2d35A9 TYR 25 HB2 0.01 -0.07 -0.10 -0.04 3.06 2.86 2d35A9 TYR 25 HB3 0.03 -0.01 -0.06 -0.04 2.98 2.91 2d35A9 TYR 25 HD2 0.13 -0.11 -0.34 -0.04 7.15 6.78 2d35A9 TYR 25 HE2 0.08 0.02 -0.36 -0.04 6.85 6.55 2d35A9 VAL 26 H 0.30 0.38 0.18 -0.55 8.24 8.55 2d35A9 VAL 26 HA 0.03 0.24 0.87 -0.75 4.13 4.51 2d35A9 VAL 26 HB 0.02 -0.09 -0.08 -0.04 2.12 1.92 2d35A9 VAL 26 HG13 0.12 0.01 -0.01 -0.04 0.97 1.05 2d35A9 VAL 26 HG23 -0.38 0.09 -0.06 -0.04 0.95 0.55 2d35A9 ALA 27 H -0.11 0.35 0.14 -0.55 8.40 8.24 2d35A9 ALA 27 HA 0.15 0.14 0.93 -0.75 4.34 4.80 2d35A9 ALA 27 HB3 0.32 -0.01 -0.03 -0.04 1.41 1.65 2d35A9 PHE 28 H 0.15 0.17 0.08 -0.55 8.34 8.18 2d35A9 PHE 28 HA 0.14 0.22 0.99 -0.75 4.62 5.21 2d35A9 PHE 28 HB2 0.03 0.00 0.13 -0.04 3.15 3.28 2d35A9 PHE 28 HB3 0.02 0.03 0.00 -0.04 3.06 3.07 2d35A9 PHE 28 HD2 0.04 0.01 -0.05 -0.04 7.28 7.24 2d35A9 PHE 28 HE2 0.03 0.03 -0.08 -0.04 7.38 7.32 2d35A9 PHE 28 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 2d35A9 VAL 29 H 0.23 0.41 0.15 -0.55 8.24 8.48 2d35A9 VAL 29 HA 0.13 0.19 0.98 -0.75 4.13 4.67 2d35A9 VAL 29 HB 0.07 0.03 -0.06 -0.04 2.12 2.12 2d35A9 VAL 29 HG13 0.10 0.04 -0.07 -0.04 0.97 1.01 2d35A9 VAL 29 HG23 0.10 0.05 0.10 -0.04 0.95 1.16 2d35A9 LEU 30 H 0.09 0.26 0.13 -0.55 8.37 8.31 2d35A9 LEU 30 HA 0.23 0.03 1.01 -0.75 4.35 4.86 2d35A9 LEU 30 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 2d35A9 LEU 30 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 2d35A9 LEU 30 HG 0.00 0.05 -0.26 -0.04 1.64 1.39 2d35A9 LEU 30 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.72 2d35A9 LEU 30 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 2d35A9 MET 31 H 0.13 0.07 -0.03 -0.55 8.47 8.10 2d35A9 MET 31 HA 0.04 0.33 0.85 -0.75 4.52 4.98 2d35A9 MET 31 HB2 0.02 -0.13 0.09 -0.04 2.15 2.09 2d35A9 MET 31 HB3 0.02 0.13 -0.04 -0.04 2.03 2.10 2d35A9 MET 31 HG2 0.06 -0.01 -0.14 -0.04 2.63 2.50 2d35A9 MET 31 HG3 0.03 -0.35 -0.23 -0.04 2.56 1.97 2d35A9 MET 31 HE3 -0.02 0.03 -0.06 -0.04 2.10 2.01 2d35A9 GLY 32 H 0.02 0.19 -0.00 -0.55 8.43 8.10 2d35A9 GLY 32 HA2 0.03 0.17 0.53 -0.51 4.01 4.23 2d35A9 GLY 32 HA3 0.02 0.08 0.38 -0.51 4.01 3.97 2d35A9 GLU 33 H 0.05 0.36 -0.65 -0.55 8.60 7.82 2d35A9 GLU 33 HA 0.02 0.09 0.39 -0.75 4.29 4.03 2d35A9 GLU 33 HB2 0.01 0.14 -0.37 -0.04 2.09 1.83 2d35A9 GLU 33 HB3 -0.00 -0.10 -0.00 -0.04 1.99 1.85 2d35A9 GLU 33 HG2 0.00 0.06 0.13 -0.04 2.34 2.49 2d35A9 GLU 33 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 2d35A9 SER 34 H 0.01 0.14 -0.04 -0.55 8.46 8.02 2d35A9 SER 34 HA -0.04 0.15 0.83 -0.75 4.49 4.68 2d35A9 SER 34 HB2 -0.05 0.01 -0.19 -0.04 3.95 3.68 2d35A9 SER 34 HB3 -0.08 -0.01 0.06 -0.04 3.93 3.86 2d35A9 PHE 35 H 0.04 0.17 0.13 -0.55 8.34 8.12 2d35A9 PHE 35 HA 0.03 -0.10 0.64 -0.75 4.62 4.43 2d35A9 PHE 35 HB2 0.07 0.34 0.16 -0.04 3.15 3.67 2d35A9 PHE 35 HB3 0.04 -0.08 0.19 -0.04 3.06 3.17 2d35A9 PHE 35 HD2 0.07 0.05 -0.21 -0.04 7.28 7.15 2d35A9 PHE 35 HE2 0.06 0.00 -0.03 -0.04 7.38 7.37 2d35A9 PHE 35 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 2d35A9 LEU 36 H 0.16 0.21 0.23 -0.55 8.37 8.43 2d35A9 LEU 36 HA 0.02 0.08 0.65 -0.75 4.35 4.35 2d35A9 LEU 36 HB2 0.00 0.01 0.10 -0.04 1.64 1.72 2d35A9 LEU 36 HB3 0.08 -0.06 0.13 -0.04 1.64 1.75 2d35A9 LEU 36 HG 0.16 0.06 -0.13 -0.04 1.64 1.69 2d35A9 LEU 36 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2d35A9 LEU 36 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.70 2d35A9 ARG 37 H 0.09 0.18 0.19 -0.55 8.46 8.37 2d35A9 ARG 37 HA 0.29 0.12 0.83 -0.75 4.34 4.83 2d35A9 ARG 37 HB2 0.20 -0.00 -0.02 -0.04 1.90 2.04 2d35A9 ARG 37 HB3 0.35 0.02 0.02 -0.04 1.80 2.15 2d35A9 ARG 37 HG2 0.02 0.03 0.17 -0.04 1.67 1.85 2d35A9 ARG 37 HG3 0.10 -0.00 0.19 -0.04 1.67 1.91 2d35A9 ARG 37 HD2 0.05 -0.01 0.03 -0.04 3.22 3.26 2d35A9 ARG 37 HD3 0.12 -0.01 -0.00 -0.04 3.22 3.29 2d35A9 SER 38 H 0.16 0.30 0.20 -0.55 8.46 8.58 2d35A9 SER 38 HA 0.14 0.22 0.98 -0.75 4.49 5.08 2d35A9 SER 38 HB2 -0.02 -0.00 0.04 -0.04 3.95 3.92 2d35A9 SER 38 HB3 0.32 0.01 -0.02 -0.04 3.93 4.20 2d35A9 PRO 39 HA 0.03 0.02 0.42 -0.51 4.44 4.40 2d35A9 PRO 39 HB2 -0.05 0.12 -0.01 -0.04 2.28 2.30 2d35A9 PRO 39 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2d35A9 PRO 39 HG2 0.03 0.02 0.02 -0.04 2.03 2.07 2d35A9 PRO 39 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2d35A9 PRO 39 HD2 0.07 0.08 0.25 -0.04 3.68 4.03 2d35A9 PRO 39 HD3 0.08 0.18 0.10 -0.04 3.65 3.97 2d35A9 ALA 40 H 0.00 0.07 0.16 -0.55 8.40 8.08 2d35A9 ALA 40 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2d35A9 ALA 40 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2d35A9 PHE 41 H 0.17 0.81 0.42 -0.55 8.34 9.20 2d35A9 PHE 41 HA -0.04 0.24 0.91 -0.75 4.62 4.98 2d35A9 PHE 41 HB2 -0.12 0.17 0.16 -0.04 3.15 3.32 2d35A9 PHE 41 HB3 -0.05 -0.26 0.15 -0.04 3.06 2.86 2d35A9 PHE 41 HD2 -0.15 0.01 -0.01 -0.04 7.28 7.09 2d35A9 PHE 41 HE2 -0.17 0.01 -0.01 -0.04 7.38 7.18 2d35A9 PHE 41 HZ -0.15 0.01 -0.00 -0.04 7.32 7.14 2d35A9 THR 42 H 0.40 0.18 0.11 -0.55 8.28 8.42 2d35A9 THR 42 HA 0.28 0.20 0.76 -0.75 4.39 4.87 2d35A9 THR 42 HB 0.12 0.01 0.13 -0.04 4.32 4.54 2d35A9 THR 42 HG23 0.07 0.04 0.01 -0.04 1.22 1.29 2d35A9 VAL 43 H 0.29 0.15 -0.20 -0.55 8.24 7.93 2d35A9 VAL 43 HA -0.13 0.27 0.80 -0.75 4.13 4.32 2d35A9 VAL 43 HB 0.00 0.16 -0.11 -0.04 2.12 2.13 2d35A9 VAL 43 HG13 -0.20 -0.03 0.07 -0.04 0.97 0.77 2d35A9 VAL 43 HG23 -0.13 -0.06 0.04 -0.04 0.95 0.76 2d35A9 PRO 44 HA -0.64 0.10 0.48 -0.51 4.44 3.88 2d35A9 PRO 44 HB2 -0.21 -0.01 0.12 -0.04 2.28 2.14 2d35A9 PRO 44 HB3 -0.86 0.05 0.05 -0.04 2.02 1.22 2d35A9 PRO 44 HG2 -0.21 0.14 0.11 -0.04 2.03 2.03 2d35A9 PRO 44 HG3 -0.27 0.08 0.10 -0.04 2.03 1.90 2d35A9 PRO 44 HD2 -0.27 0.14 0.23 -0.04 3.68 3.74 2d35A9 PRO 44 HD3 -0.80 0.21 0.01 -0.04 3.65 3.03 2d35A9 GLU 45 H -0.24 0.15 -0.16 -0.55 8.60 7.80 2d35A9 GLU 45 HA -0.10 0.13 0.40 -0.75 4.29 3.97 2d35A9 GLU 45 HB2 -0.12 -0.06 0.12 -0.04 2.09 2.00 2d35A9 GLU 45 HB3 -0.08 0.09 -0.02 -0.04 1.99 1.94 2d35A9 GLU 45 HG2 -0.06 0.02 0.04 -0.04 2.34 2.30 2d35A9 GLU 45 HG3 -0.07 0.02 0.07 -0.04 2.34 2.32 2d35A9 SER 46 H -0.19 0.13 -0.10 -0.55 8.46 7.75 2d35A9 SER 46 HA -0.07 0.11 0.38 -0.75 4.49 4.16 2d35A9 SER 46 HB2 -0.15 0.06 0.01 -0.04 3.95 3.83 2d35A9 SER 46 HB3 -0.17 0.02 0.05 -0.04 3.93 3.79 2d35A9 ALA 47 H -0.34 0.07 -0.67 -0.55 8.40 6.91 2d35A9 ALA 47 HA -0.49 0.08 0.29 -0.75 4.34 3.46 2d35A9 ALA 47 HB3 -1.04 0.05 0.10 -0.04 1.41 0.48 2d35A9 GLN 48 H -0.30 0.48 -0.04 -0.55 8.47 8.06 2d35A9 GLN 48 HA 0.27 -0.05 0.46 -0.75 4.36 4.29 2d35A9 GLN 48 HB2 0.08 0.09 0.19 -0.04 2.15 2.46 2d35A9 GLN 48 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 2d35A9 GLN 48 HG2 0.28 -0.14 0.11 -0.04 2.40 2.61 2d35A9 GLN 48 HG3 0.13 0.05 0.01 -0.04 2.39 2.55 2d35A9 GLN 48 HE21 0.05 0.04 -0.10 -0.04 6.97 6.91 2d35A9 GLN 48 HE22 0.04 0.03 -0.11 -0.04 7.69 7.61 2d35A9 ARG 49 H -0.03 0.28 -0.29 -0.55 8.46 7.86 2d35A9 ARG 49 HA 0.03 0.04 0.36 -0.75 4.34 4.02 2d35A9 ARG 49 HB2 -0.00 0.06 0.10 -0.04 1.90 2.02 2d35A9 ARG 49 HB3 0.06 0.05 -0.05 -0.04 1.80 1.81 2d35A9 ARG 49 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 2d35A9 ARG 49 HG3 0.01 -0.00 0.05 -0.04 1.67 1.68 2d35A9 ARG 49 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2d35A9 ARG 49 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2d35A9 TRP 50 H 0.13 0.36 -0.53 -0.55 7.97 7.37 2d35A9 TRP 50 HA -0.07 0.08 0.55 -0.75 4.62 4.42 2d35A9 TRP 50 HB2 -0.18 0.15 0.07 -0.04 3.23 3.23 2d35A9 TRP 50 HB3 -0.13 -0.01 0.13 -0.04 3.23 3.18 2d35A9 TRP 50 HD1 -0.03 -0.03 -0.15 -0.04 7.22 6.97 2d35A9 TRP 50 HE1 -0.01 0.02 -0.12 -0.04 10.20 10.05 2d35A9 TRP 50 HE3 -0.12 0.01 -0.06 -0.04 7.59 7.38 2d35A9 TRP 50 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 2d35A9 TRP 50 HZ3 -0.08 -0.01 -0.03 -0.04 7.13 6.97 2d35A9 TRP 50 HH2 -0.04 0.00 -0.01 -0.04 7.19 7.10 2d35A9 ALA 51 H 0.20 0.48 0.08 -0.55 8.40 8.62 2d35A9 ALA 51 HA 0.09 0.07 0.46 -0.75 4.34 4.21 2d35A9 ALA 51 HB3 0.29 0.01 0.06 -0.04 1.41 1.74 2d35A9 ASN 52 H 0.11 0.52 0.07 -0.55 8.53 8.69 2d35A9 ASN 52 HA 0.04 0.01 0.34 -0.75 4.76 4.40 2d35A9 ASN 52 HB2 0.08 0.14 0.16 -0.04 2.88 3.22 2d35A9 ASN 52 HB3 0.03 0.03 -0.07 -0.04 2.79 2.74 2d35A9 ASN 52 HD21 0.07 -0.05 0.04 -0.04 7.03 7.04 2d35A9 ASN 52 HD22 0.04 0.02 0.02 -0.04 7.74 7.77 2d35A9 GLN 53 H -0.04 0.14 -0.99 -0.55 8.47 7.04 2d35A9 GLN 53 HA -0.06 0.05 0.47 -0.75 4.36 4.06 2d35A9 GLN 53 HB2 -0.18 0.27 0.15 -0.04 2.15 2.36 2d35A9 GLN 53 HB3 -0.23 -0.04 -0.03 -0.04 2.02 1.68 2d35A9 GLN 53 HG2 -0.07 -0.08 0.02 -0.04 2.40 2.24 2d35A9 GLN 53 HG3 -0.09 0.12 0.09 -0.04 2.39 2.47 2d35A9 GLN 53 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.86 2d35A9 GLN 53 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 2d35A9 ILE 54 H -0.15 0.39 -0.02 -0.55 8.25 7.92 2d35A9 ILE 54 HA -0.11 0.04 0.32 -0.75 4.18 3.68 2d35A9 ILE 54 HB -0.04 0.06 0.10 -0.04 1.89 1.98 2d35A9 ILE 54 HG12 -0.32 0.30 0.19 -0.04 1.49 1.62 2d35A9 ILE 54 HG13 -0.16 -0.06 0.03 -0.04 1.21 0.99 2d35A9 ILE 54 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 2d35A9 ILE 54 HD13 -0.29 -0.01 -0.01 -0.04 0.88 0.52 2d35A9 ARG 55 H -0.02 0.46 -0.28 -0.55 8.46 8.08 2d35A9 ARG 55 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2d35A9 ARG 55 HB2 0.01 0.18 0.07 -0.04 1.90 2.11 2d35A9 ARG 55 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.75 2d35A9 ARG 55 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 2d35A9 ARG 55 HG3 0.04 0.11 -0.05 -0.04 1.67 1.72 2d35A9 ARG 55 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.21 2d35A9 ARG 55 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 2d35A9 GLN 56 H -0.02 0.30 -0.31 -0.55 8.47 7.90 2d35A9 GLN 56 HA -0.01 0.11 0.65 -0.75 4.36 4.36 2d35A9 GLN 56 HB2 -0.03 0.09 0.07 -0.04 2.15 2.24 2d35A9 GLN 56 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 2d35A9 GLN 56 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 2d35A9 GLN 56 HG3 -0.01 0.13 0.07 -0.04 2.39 2.53 2d35A9 GLN 56 HE21 -0.01 0.09 0.01 -0.04 6.97 7.02 2d35A9 GLN 56 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 2d35A9 GLU 57 H -0.05 0.37 -0.14 -0.55 8.60 8.23 2d35A9 GLU 57 HA -0.04 0.06 0.49 -0.75 4.29 4.05 2d35A9 GLU 57 HB2 -0.09 0.15 0.03 -0.04 2.09 2.15 2d35A9 GLU 57 HB3 -0.09 -0.09 0.00 -0.04 1.99 1.77 2d35A9 GLU 57 HG2 -0.10 -0.07 0.02 -0.04 2.34 2.15 2d35A9 GLU 57 HG3 -0.06 0.08 0.16 -0.04 2.34 2.47 2d35A9 GLY 58 H -0.02 0.24 -0.68 -0.55 8.43 7.42 2d35A9 GLY 58 HA2 -0.01 -0.11 0.48 -0.51 4.01 3.85 2d35A9 GLY 58 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 2d35A9 GLU 59 H -0.01 0.09 0.21 -0.55 8.60 8.34 2d35A9 GLU 59 HA -0.01 -0.02 0.30 -0.75 4.29 3.81 2d35A9 GLU 59 HB2 0.00 -0.18 -0.32 -0.04 2.09 1.56 2d35A9 GLU 59 HB3 -0.00 0.13 0.30 -0.04 1.99 2.38 2d35A9 GLU 59 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.39 2d35A9 GLU 59 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2d35A9 VAL 60 H -0.02 0.31 -0.08 -0.55 8.24 7.90 2d35A9 VAL 60 HA -0.01 0.01 0.67 -0.75 4.13 4.03 2d35A9 VAL 60 HB -0.02 -0.10 -0.01 -0.04 2.12 1.95 2d35A9 VAL 60 HG13 -0.01 0.12 -0.42 -0.04 0.97 0.62 2d35A9 VAL 60 HG23 -0.03 0.12 -0.08 -0.04 0.95 0.92 2d35A9 THR 61 H -0.02 -0.02 0.10 -0.55 8.28 7.79 2d35A9 THR 61 HA -0.02 0.17 0.55 -0.75 4.39 4.33 2d35A9 THR 61 HB -0.02 0.15 -0.07 -0.04 4.32 4.33 2d35A9 THR 61 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 2d35A9 GLU 62 H -0.01 0.04 0.08 -0.55 8.60 8.16 2d35A9 GLU 62 HA -0.01 0.29 0.77 -0.75 4.29 4.59 2d35A9 GLU 62 HB2 -0.01 0.02 -0.06 -0.04 2.09 2.00 2d35A9 GLU 62 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2d35A9 GLU 62 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2d35A9 GLU 62 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37