============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 11 1.040 5.368 -1.717 -2.587 -99.200 -91.000 TRP6 11 1.020 4.348 -1.158 -0.547 -99.200 -91.000 HIS 13 0.900 3.819 -13.209 -0.372 -99.200 -91.000 PHE 26 1.000 -2.466 2.968 13.312 -99.200 -91.000 TRP 31 1.040 -4.235 5.519 1.669 -99.200 -91.000 TRP6 31 1.020 -3.640 3.257 1.474 -99.200 -91.000 PHE 33 1.000 -0.089 6.519 11.500 -99.200 -91.000 HIS 37 0.900 3.351 3.229 11.624 -99.200 -91.000 PHE 38 1.000 4.958 0.109 4.466 -99.200 -91.000 TYR 48 0.840 0.479 2.320 -8.535 -99.200 -91.000 TRP 50 1.040 -5.803 -0.650 -0.568 -99.200 -91.000 TRP6 50 1.020 -5.895 -1.983 1.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9aA4 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 2d9aA4 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.61 2d9aA4 SER 2 H 0.00 0.26 0.12 -0.55 8.46 8.30 2d9aA4 SER 2 HA 0.00 0.15 0.61 -0.75 4.49 4.50 2d9aA4 SER 2 HB3 0.00 -0.08 0.09 -0.04 3.93 3.90 2d9aA4 SER 2 HB2 -0.00 -0.00 -0.05 -0.04 3.95 3.85 2d9aA4 SER 3 H 0.00 0.15 0.07 -0.55 8.46 8.14 2d9aA4 SER 3 HA 0.01 0.01 0.41 -0.75 4.49 4.15 2d9aA4 SER 3 HB3 0.01 0.20 0.25 -0.04 3.93 4.36 2d9aA4 SER 3 HB2 0.00 -0.04 -0.10 -0.04 3.95 3.77 2d9aA4 GLY 4 H 0.01 0.77 0.38 -0.55 8.43 9.05 2d9aA4 GLY 4 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2d9aA4 GLY 4 HA3 0.01 0.01 0.25 -0.51 4.01 3.78 2d9aA4 SER 5 H 0.00 0.25 0.12 -0.55 8.46 8.29 2d9aA4 SER 5 HA 0.01 0.17 0.96 -0.75 4.49 4.87 2d9aA4 SER 5 HB3 0.00 0.01 -0.13 -0.04 3.93 3.78 2d9aA4 SER 5 HB2 0.00 -0.01 0.04 -0.04 3.95 3.95 2d9aA4 SER 6 H 0.01 0.11 0.07 -0.55 8.46 8.10 2d9aA4 SER 6 HA 0.01 -0.00 0.42 -0.75 4.49 4.16 2d9aA4 SER 6 HB3 -0.00 0.10 0.16 -0.04 3.93 4.15 2d9aA4 SER 6 HB2 0.00 -0.06 -0.29 -0.04 3.95 3.57 2d9aA4 GLY 7 H 0.01 0.18 0.18 -0.55 8.43 8.25 2d9aA4 GLY 7 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 2d9aA4 GLY 7 HA3 -0.01 0.16 0.86 -0.51 4.01 4.51 2d9aA4 LYS 8 H -0.03 0.06 0.05 -0.55 8.42 7.95 2d9aA4 LYS 8 HA -0.04 -0.09 0.39 -0.75 4.32 3.83 2d9aA4 LYS 8 HB3 0.04 0.15 0.07 -0.04 1.79 2.01 2d9aA4 LYS 8 HG3 0.06 0.00 -0.04 -0.04 1.46 1.43 2d9aA4 LYS 8 HD3 0.15 -0.07 0.00 -0.04 1.68 1.72 2d9aA4 LYS 8 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.03 2d9aA4 LYS 8 HB2 0.02 -0.04 -0.43 -0.04 1.87 1.38 2d9aA4 LYS 8 HG2 -0.03 -0.14 0.09 -0.04 1.46 1.34 2d9aA4 LYS 8 HD2 0.09 0.14 -0.01 -0.04 1.69 1.86 2d9aA4 LYS 8 HE2 0.15 -0.01 -0.05 -0.04 2.99 3.04 2d9aA4 VAL 9 H 0.07 0.02 0.11 -0.55 8.24 7.89 2d9aA4 VAL 9 HA 0.06 0.19 0.61 -0.75 4.13 4.24 2d9aA4 VAL 9 HB 0.09 -0.02 0.09 -0.04 2.12 2.23 2d9aA4 VAL 9 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 2d9aA4 VAL 9 HG23 0.38 -0.01 -0.05 -0.04 0.95 1.23 2d9aA4 LYS 10 H 0.08 0.17 0.08 -0.55 8.42 8.20 2d9aA4 LYS 10 HA 0.16 0.21 0.98 -0.75 4.32 4.92 2d9aA4 LYS 10 HB3 0.05 -0.03 0.11 -0.04 1.79 1.88 2d9aA4 LYS 10 HG3 0.08 0.08 0.06 -0.04 1.46 1.63 2d9aA4 LYS 10 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 2d9aA4 LYS 10 HE3 0.02 -0.04 0.00 -0.04 2.99 2.94 2d9aA4 LYS 10 HB2 0.05 -0.01 0.04 -0.04 1.87 1.91 2d9aA4 LYS 10 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 2d9aA4 LYS 10 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2d9aA4 LYS 10 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 2d9aA4 TRP 11 H 0.40 0.20 0.06 -0.55 7.97 8.08 2d9aA4 TRP 11 HA 0.01 0.09 0.61 -0.75 4.62 4.58 2d9aA4 TRP 11 HB3 0.04 -0.03 0.01 -0.04 3.23 3.21 2d9aA4 TRP 11 HD1 -0.00 -0.05 -0.27 -0.04 7.22 6.85 2d9aA4 TRP 11 HE1 -0.06 -0.03 -0.07 -0.04 10.20 10.00 2d9aA4 TRP 11 HE3 0.03 -0.06 -0.23 -0.04 7.59 7.28 2d9aA4 TRP 11 HZ2 -0.21 -0.10 -0.15 -0.04 7.44 6.94 2d9aA4 TRP 11 HZ3 -0.10 0.10 -0.21 -0.04 7.13 6.88 2d9aA4 TRP 11 HH2 -0.68 -0.00 -0.11 -0.04 7.19 6.35 2d9aA4 TRP 11 HB2 0.03 0.07 0.06 -0.04 3.23 3.35 2d9aA4 THR 12 H 0.14 0.07 0.21 -0.55 8.28 8.15 2d9aA4 THR 12 HA 0.13 0.31 0.89 -0.75 4.39 4.97 2d9aA4 THR 12 HB 0.04 0.04 0.13 -0.04 4.32 4.49 2d9aA4 THR 12 HG23 0.01 0.07 -0.15 -0.04 1.22 1.10 2d9aA4 HIS 13 H 0.16 0.25 0.14 -0.55 8.41 8.42 2d9aA4 HIS 13 HA 0.10 0.11 0.34 -0.75 4.63 4.42 2d9aA4 HIS 13 HB3 0.06 0.07 -0.00 -0.04 3.20 3.28 2d9aA4 HIS 13 HD2 0.06 -0.04 -0.01 -0.04 6.97 6.94 2d9aA4 HIS 13 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 2d9aA4 HIS 13 HB2 0.05 -0.03 0.16 -0.04 3.26 3.41 2d9aA4 GLU 14 H 0.16 0.09 -0.21 -0.55 8.60 8.09 2d9aA4 GLU 14 HA 0.12 0.10 0.33 -0.75 4.29 4.09 2d9aA4 GLU 14 HB3 0.08 0.06 -0.02 -0.04 1.99 2.07 2d9aA4 GLU 14 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 2d9aA4 GLU 14 HB2 0.08 -0.04 0.09 -0.04 2.09 2.18 2d9aA4 GLU 14 HG2 0.07 0.03 0.04 -0.04 2.34 2.44 2d9aA4 GLU 15 H 0.12 0.02 -0.11 -0.55 8.60 8.09 2d9aA4 GLU 15 HA 0.31 0.07 0.37 -0.75 4.29 4.28 2d9aA4 GLU 15 HB3 -0.64 0.05 0.02 -0.04 1.99 1.38 2d9aA4 GLU 15 HG3 -0.06 -0.06 0.10 -0.04 2.34 2.28 2d9aA4 GLU 15 HB2 0.12 -0.14 0.23 -0.04 2.09 2.25 2d9aA4 GLU 15 HG2 -0.26 0.08 0.05 -0.04 2.34 2.17 2d9aA4 ASP 16 H 0.38 0.69 -0.08 -0.55 8.40 8.85 2d9aA4 ASP 16 HA 0.43 -0.01 0.29 -0.75 4.63 4.58 2d9aA4 ASP 16 HB3 0.13 0.03 -0.09 -0.04 2.70 2.73 2d9aA4 ASP 16 HB2 0.23 0.03 0.04 -0.04 2.71 2.97 2d9aA4 GLU 17 H 0.19 1.03 0.01 -0.55 8.60 9.27 2d9aA4 GLU 17 HA 0.11 -0.02 0.37 -0.75 4.29 4.00 2d9aA4 GLU 17 HB3 0.07 -0.05 0.00 -0.04 1.99 1.97 2d9aA4 GLU 17 HG3 0.05 -0.09 -0.08 -0.04 2.34 2.17 2d9aA4 GLU 17 HB2 0.11 0.10 0.17 -0.04 2.09 2.44 2d9aA4 GLU 17 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 2d9aA4 GLN 18 H 0.24 0.76 -0.11 -0.55 8.47 8.82 2d9aA4 GLN 18 HA 0.09 -0.02 0.38 -0.75 4.36 4.05 2d9aA4 GLN 18 HB3 0.07 -0.03 -0.02 -0.04 2.02 1.99 2d9aA4 GLN 18 HG3 0.02 -0.04 0.03 -0.04 2.39 2.37 2d9aA4 GLN 18 HE21 0.16 0.04 -0.06 -0.04 6.97 7.07 2d9aA4 GLN 18 HE22 0.11 -0.11 -0.15 -0.04 7.69 7.50 2d9aA4 GLN 18 HB2 0.39 0.10 0.25 -0.04 2.15 2.85 2d9aA4 GLN 18 HG2 -0.11 0.01 -0.01 -0.04 2.40 2.25 2d9aA4 LEU 19 H 0.61 0.68 0.01 -0.55 8.37 9.12 2d9aA4 LEU 19 HA 0.45 -0.02 0.34 -0.75 4.35 4.36 2d9aA4 LEU 19 HB3 0.50 0.12 0.09 -0.04 1.64 2.30 2d9aA4 LEU 19 HG 0.61 0.04 -0.18 -0.04 1.64 2.06 2d9aA4 LEU 19 HD13 0.52 -0.03 -0.08 -0.04 0.93 1.30 2d9aA4 LEU 19 HD23 0.29 -0.04 -0.10 -0.04 0.89 1.00 2d9aA4 LEU 19 HB2 0.77 -0.03 0.04 -0.04 1.64 2.38 2d9aA4 ARG 20 H 0.31 0.75 -0.13 -0.55 8.46 8.85 2d9aA4 ARG 20 HA 0.52 -0.02 0.33 -0.75 4.34 4.42 2d9aA4 ARG 20 HB3 0.13 -0.05 -0.03 -0.04 1.80 1.82 2d9aA4 ARG 20 HG3 0.11 0.03 -0.09 -0.04 1.67 1.68 2d9aA4 ARG 20 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 2d9aA4 ARG 20 HB2 0.16 0.13 0.23 -0.04 1.90 2.38 2d9aA4 ARG 20 HG2 0.17 -0.04 0.02 -0.04 1.67 1.78 2d9aA4 ARG 20 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2d9aA4 ALA 21 H 0.12 0.69 -0.11 -0.55 8.40 8.55 2d9aA4 ALA 21 HA 0.02 0.01 0.51 -0.75 4.34 4.13 2d9aA4 ALA 21 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2d9aA4 LEU 22 H 0.03 0.96 0.13 -0.55 8.37 8.94 2d9aA4 LEU 22 HA -0.09 -0.03 0.32 -0.75 4.35 3.79 2d9aA4 LEU 22 HB3 -0.12 -0.10 0.01 -0.04 1.64 1.40 2d9aA4 LEU 22 HG -0.13 0.15 0.01 -0.04 1.64 1.64 2d9aA4 LEU 22 HD13 -0.33 -0.03 -0.13 -0.04 0.93 0.40 2d9aA4 LEU 22 HD23 -0.39 -0.01 0.02 -0.04 0.89 0.46 2d9aA4 LEU 22 HB2 0.06 0.04 0.13 -0.04 1.64 1.82 2d9aA4 VAL 23 H -0.01 0.55 -0.75 -0.55 8.24 7.48 2d9aA4 VAL 23 HA -0.37 -0.11 0.35 -0.75 4.13 3.25 2d9aA4 VAL 23 HB 0.03 0.33 0.20 -0.04 2.12 2.64 2d9aA4 VAL 23 HG13 -0.48 -0.06 -0.05 -0.04 0.97 0.34 2d9aA4 VAL 23 HG23 -0.47 -0.06 -0.08 -0.04 0.95 0.30 2d9aA4 ARG 24 H -0.01 0.42 0.12 -0.55 8.46 8.44 2d9aA4 ARG 24 HA -0.05 -0.02 0.30 -0.75 4.34 3.82 2d9aA4 ARG 24 HB3 0.02 0.02 0.17 -0.04 1.80 1.98 2d9aA4 ARG 24 HG3 -0.07 -0.01 -0.33 -0.04 1.67 1.21 2d9aA4 ARG 24 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 2d9aA4 ARG 24 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 2d9aA4 ARG 24 HG2 -0.07 0.19 0.07 -0.04 1.67 1.83 2d9aA4 ARG 24 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2d9aA4 GLN 25 H -0.13 0.93 -0.31 -0.55 8.47 8.41 2d9aA4 GLN 25 HA -0.33 -0.05 0.27 -0.75 4.36 3.49 2d9aA4 GLN 25 HB3 -0.47 0.01 0.09 -0.04 2.02 1.62 2d9aA4 GLN 25 HG3 -1.06 0.01 -0.07 -0.04 2.39 1.23 2d9aA4 GLN 25 HE21 -0.30 0.01 -0.02 -0.04 6.97 6.63 2d9aA4 GLN 25 HE22 -0.15 -0.04 -0.04 -0.04 7.69 7.43 2d9aA4 GLN 25 HB2 -0.25 0.02 -0.12 -0.04 2.15 1.76 2d9aA4 GLN 25 HG2 -0.80 -0.04 -0.05 -0.04 2.40 1.46 2d9aA4 PHE 26 H 0.03 0.23 -0.07 -0.55 8.34 7.97 2d9aA4 PHE 26 HA -0.02 0.19 0.98 -0.75 4.62 5.02 2d9aA4 PHE 26 HB3 0.05 -0.05 0.06 -0.04 3.06 3.06 2d9aA4 PHE 26 HD2 -0.02 0.11 0.03 -0.04 7.28 7.36 2d9aA4 PHE 26 HE2 -0.14 -0.02 -0.03 -0.04 7.38 7.16 2d9aA4 PHE 26 HZ 0.11 -0.01 -0.04 -0.04 7.32 7.33 2d9aA4 PHE 26 HB2 0.04 0.01 0.12 -0.04 3.15 3.27 2d9aA4 GLY 27 H 0.04 0.12 0.14 -0.55 8.43 8.19 2d9aA4 GLY 27 HA2 -0.14 0.10 0.41 -0.51 4.01 3.86 2d9aA4 GLY 27 HA3 -0.08 0.09 0.75 -0.51 4.01 4.26 2d9aA4 GLN 28 H -0.44 0.23 0.13 -0.55 8.47 7.84 2d9aA4 GLN 28 HA -1.30 0.08 0.27 -0.75 4.36 2.65 2d9aA4 GLN 28 HB3 -1.56 0.04 0.08 -0.04 2.02 0.54 2d9aA4 GLN 28 HG3 -0.35 -0.12 0.06 -0.04 2.39 1.94 2d9aA4 GLN 28 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 2d9aA4 GLN 28 HE22 0.09 0.02 -0.04 -0.04 7.69 7.72 2d9aA4 GLN 28 HB2 -1.35 -0.00 0.00 -0.04 2.15 0.76 2d9aA4 GLN 28 HG2 -0.50 0.06 0.04 -0.04 2.40 1.95 2d9aA4 GLN 29 H -0.27 0.03 -0.67 -0.55 8.47 7.02 2d9aA4 GLN 29 HA -0.07 0.02 0.27 -0.75 4.36 3.83 2d9aA4 GLN 29 HB3 -0.05 0.02 -0.09 -0.04 2.02 1.86 2d9aA4 GLN 29 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 2d9aA4 GLN 29 HE21 0.04 -0.01 0.06 -0.04 6.97 7.02 2d9aA4 GLN 29 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 2d9aA4 GLN 29 HB2 -0.09 0.02 0.00 -0.04 2.15 2.05 2d9aA4 GLN 29 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.35 2d9aA4 ASP 30 H -0.19 0.46 -0.34 -0.55 8.40 7.78 2d9aA4 ASP 30 HA 0.02 0.14 1.00 -0.75 4.63 5.04 2d9aA4 ASP 30 HB3 0.08 -0.11 0.13 -0.04 2.70 2.76 2d9aA4 ASP 30 HB2 -0.02 0.10 0.08 -0.04 2.71 2.83 2d9aA4 TRP 31 H 0.25 0.25 0.15 -0.55 7.97 8.07 2d9aA4 TRP 31 HA 0.00 0.17 0.63 -0.75 4.62 4.67 2d9aA4 TRP 31 HB3 0.02 -0.11 0.14 -0.04 3.23 3.24 2d9aA4 TRP 31 HD1 -0.04 0.00 0.05 -0.04 7.22 7.19 2d9aA4 TRP 31 HE1 -0.15 -0.02 -0.07 -0.04 10.20 9.91 2d9aA4 TRP 31 HE3 -0.01 -0.14 0.00 -0.04 7.59 7.41 2d9aA4 TRP 31 HZ2 -0.90 0.05 -0.01 -0.04 7.44 6.54 2d9aA4 TRP 31 HZ3 -0.05 -0.01 -0.21 -0.04 7.13 6.82 2d9aA4 TRP 31 HH2 -1.12 0.07 -0.07 -0.04 7.19 6.03 2d9aA4 TRP 31 HB2 0.01 -0.03 0.18 -0.04 3.23 3.35 2d9aA4 LYS 32 H 0.23 0.17 0.09 -0.55 8.42 8.36 2d9aA4 LYS 32 HA 0.16 -0.05 0.37 -0.75 4.32 4.06 2d9aA4 LYS 32 HB3 0.10 0.11 0.00 -0.04 1.79 1.96 2d9aA4 LYS 32 HG3 0.10 0.06 0.10 -0.04 1.46 1.68 2d9aA4 LYS 32 HD3 0.07 0.01 0.05 -0.04 1.68 1.77 2d9aA4 LYS 32 HE3 0.05 0.03 0.04 -0.04 2.99 3.08 2d9aA4 LYS 32 HB2 0.12 0.01 0.10 -0.04 1.87 2.05 2d9aA4 LYS 32 HG2 0.12 -0.13 0.12 -0.04 1.46 1.53 2d9aA4 LYS 32 HD2 0.06 0.06 0.03 -0.04 1.69 1.80 2d9aA4 LYS 32 HE2 0.06 -0.06 0.04 -0.04 2.99 2.98 2d9aA4 PHE 33 H 0.22 0.06 -0.62 -0.55 8.34 7.44 2d9aA4 PHE 33 HA 0.01 0.12 0.44 -0.75 4.62 4.43 2d9aA4 PHE 33 HB3 -0.10 0.15 0.03 -0.04 3.06 3.09 2d9aA4 PHE 33 HD2 -0.22 0.01 0.01 -0.04 7.28 7.04 2d9aA4 PHE 33 HE2 -1.43 0.02 -0.04 -0.04 7.38 5.89 2d9aA4 PHE 33 HZ -0.35 0.01 -0.04 -0.04 7.32 6.90 2d9aA4 PHE 33 HB2 -0.08 -0.03 0.02 -0.04 3.15 3.02 2d9aA4 LEU 34 H 0.02 0.22 -0.07 -0.55 8.37 7.98 2d9aA4 LEU 34 HA -0.33 0.08 0.40 -0.75 4.35 3.75 2d9aA4 LEU 34 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 2d9aA4 LEU 34 HG -0.22 0.27 0.16 -0.04 1.64 1.81 2d9aA4 LEU 34 HD13 -0.78 -0.01 -0.18 -0.04 0.93 -0.08 2d9aA4 LEU 34 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.48 2d9aA4 LEU 34 HB2 0.13 -0.08 0.22 -0.04 1.64 1.86 2d9aA4 ALA 35 H 0.25 0.83 -0.05 -0.55 8.40 8.88 2d9aA4 ALA 35 HA 0.42 -0.03 0.15 -0.75 4.34 4.13 2d9aA4 ALA 35 HB3 0.21 0.01 -0.35 -0.04 1.41 1.24 2d9aA4 SER 36 H 0.14 0.23 -0.62 -0.55 8.46 7.66 2d9aA4 SER 36 HA 0.09 0.06 0.42 -0.75 4.49 4.30 2d9aA4 SER 36 HB3 0.06 -0.06 0.07 -0.04 3.93 3.96 2d9aA4 SER 36 HB2 0.14 0.16 0.20 -0.04 3.95 4.41 2d9aA4 HIS 37 H 0.06 0.34 -0.31 -0.55 8.41 7.95 2d9aA4 HIS 37 HA -0.11 -0.01 0.42 -0.75 4.63 4.18 2d9aA4 HIS 37 HB3 -0.35 -0.11 -0.02 -0.04 3.20 2.68 2d9aA4 HIS 37 HD2 -1.63 0.05 -0.08 -0.04 6.97 5.27 2d9aA4 HIS 37 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 2d9aA4 HIS 37 HB2 -0.33 0.14 0.24 -0.04 3.26 3.28 2d9aA4 PHE 38 H 0.25 0.22 -0.54 -0.55 8.34 7.72 2d9aA4 PHE 38 HA 0.02 0.07 0.60 -0.75 4.62 4.55 2d9aA4 PHE 38 HB3 -0.00 -0.11 -0.18 -0.04 3.06 2.73 2d9aA4 PHE 38 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 2d9aA4 PHE 38 HE2 0.12 -0.06 -0.07 -0.04 7.38 7.33 2d9aA4 PHE 38 HZ 0.29 0.01 0.01 -0.04 7.32 7.59 2d9aA4 PHE 38 HB2 0.09 0.14 -0.01 -0.04 3.15 3.33 2d9aA4 PRO 39 HA 0.05 0.20 0.53 -0.51 4.44 4.71 2d9aA4 PRO 39 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2d9aA4 PRO 39 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 2d9aA4 PRO 39 HD3 0.19 0.17 0.18 -0.04 3.65 4.14 2d9aA4 PRO 39 HB2 0.01 -0.04 0.16 -0.04 2.28 2.37 2d9aA4 PRO 39 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 2d9aA4 PRO 39 HD2 0.29 0.04 0.05 -0.04 3.68 4.02 2d9aA4 ASN 40 H -0.00 0.10 0.04 -0.55 8.53 8.13 2d9aA4 ASN 40 HA 0.02 0.23 0.76 -0.75 4.76 5.02 2d9aA4 ASN 40 HB3 -0.01 0.03 0.08 -0.04 2.79 2.85 2d9aA4 ASN 40 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 2d9aA4 ASN 40 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.69 2d9aA4 ASN 40 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 2d9aA4 ARG 41 H 0.07 0.62 -0.13 -0.55 8.46 8.46 2d9aA4 ARG 41 HA 0.06 0.10 0.66 -0.75 4.34 4.40 2d9aA4 ARG 41 HB3 0.12 -0.15 0.01 -0.04 1.80 1.74 2d9aA4 ARG 41 HG3 -0.57 -0.01 -0.20 -0.04 1.67 0.85 2d9aA4 ARG 41 HD3 -0.02 0.02 0.18 -0.04 3.22 3.36 2d9aA4 ARG 41 HB2 0.16 0.21 -0.19 -0.04 1.90 2.03 2d9aA4 ARG 41 HG2 -0.09 -0.15 -0.94 -0.04 1.67 0.45 2d9aA4 ARG 41 HD2 -0.41 -0.09 -0.06 -0.04 3.22 2.62 2d9aA4 THR 42 H 0.13 0.14 0.15 -0.55 8.28 8.15 2d9aA4 THR 42 HA 0.11 0.28 0.67 -0.75 4.39 4.69 2d9aA4 THR 42 HB 0.05 0.18 -0.26 -0.04 4.32 4.25 2d9aA4 THR 42 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 2d9aA4 ASP 43 H 0.12 0.29 0.08 -0.55 8.40 8.34 2d9aA4 ASP 43 HA 0.25 0.06 0.20 -0.75 4.63 4.39 2d9aA4 ASP 43 HB3 0.18 0.02 -0.03 -0.04 2.70 2.83 2d9aA4 ASP 43 HB2 0.19 0.02 0.01 -0.04 2.71 2.88 2d9aA4 GLN 44 H 0.01 0.07 -0.38 -0.55 8.47 7.63 2d9aA4 GLN 44 HA -0.12 0.11 0.34 -0.75 4.36 3.94 2d9aA4 GLN 44 HB3 -0.06 0.02 0.00 -0.04 2.02 1.95 2d9aA4 GLN 44 HG3 -0.04 0.01 0.00 -0.04 2.39 2.33 2d9aA4 GLN 44 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 2d9aA4 GLN 44 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 2d9aA4 GLN 44 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 2d9aA4 GLN 44 HG2 -0.05 0.03 -0.01 -0.04 2.40 2.33 2d9aA4 GLN 45 H -0.01 0.05 -0.06 -0.55 8.47 7.91 2d9aA4 GLN 45 HA -0.08 0.05 0.35 -0.75 4.36 3.92 2d9aA4 GLN 45 HB3 0.26 0.04 0.03 -0.04 2.02 2.31 2d9aA4 GLN 45 HG3 0.06 0.04 0.04 -0.04 2.39 2.50 2d9aA4 GLN 45 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2d9aA4 GLN 45 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2d9aA4 GLN 45 HB2 0.16 -0.14 0.19 -0.04 2.15 2.32 2d9aA4 GLN 45 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.36 2d9aA4 CYS 46 H 0.07 0.54 -0.23 -0.55 8.50 8.33 2d9aA4 CYS 46 HA -0.15 0.01 0.30 -0.75 4.58 3.99 2d9aA4 CYS 46 HB3 0.63 0.04 -0.06 -0.04 2.97 3.54 2d9aA4 CYS 46 HB2 0.28 -0.01 0.08 -0.04 2.97 3.28 2d9aA4 GLN 47 H -0.67 0.67 0.13 -0.55 8.47 8.05 2d9aA4 GLN 47 HA -2.53 -0.01 0.35 -0.75 4.36 1.42 2d9aA4 GLN 47 HB3 -0.62 0.02 0.13 -0.04 2.02 1.52 2d9aA4 GLN 47 HG3 -0.81 -0.02 0.09 -0.04 2.39 1.60 2d9aA4 GLN 47 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2d9aA4 GLN 47 HE22 0.31 0.02 -0.01 -0.04 7.69 7.97 2d9aA4 GLN 47 HB2 -1.69 -0.05 0.16 -0.04 2.15 0.53 2d9aA4 GLN 47 HG2 -0.43 0.01 -0.07 -0.04 2.40 1.87 2d9aA4 TYR 48 H -0.19 0.97 -0.29 -0.55 8.29 8.23 2d9aA4 TYR 48 HA -0.19 0.03 0.38 -0.75 4.56 4.03 2d9aA4 TYR 48 HB3 -0.20 0.04 0.23 -0.04 2.98 3.01 2d9aA4 TYR 48 HD2 -0.15 -0.01 -0.07 -0.04 7.15 6.88 2d9aA4 TYR 48 HE2 -0.08 0.01 -0.08 -0.04 6.85 6.67 2d9aA4 TYR 48 HB2 -0.16 -0.04 -0.01 -0.04 3.06 2.81 2d9aA4 ARG 49 H -0.03 0.88 0.24 -0.55 8.46 8.99 2d9aA4 ARG 49 HA -0.23 -0.01 0.33 -0.75 4.34 3.67 2d9aA4 ARG 49 HB3 -0.97 0.11 0.12 -0.04 1.80 1.01 2d9aA4 ARG 49 HG3 -0.50 -0.04 -0.10 -0.04 1.67 0.98 2d9aA4 ARG 49 HD3 -0.64 -0.06 0.01 -0.04 3.22 2.49 2d9aA4 ARG 49 HB2 -0.89 -0.06 0.13 -0.04 1.90 1.03 2d9aA4 ARG 49 HG2 -1.65 -0.07 -0.06 -0.04 1.67 -0.15 2d9aA4 ARG 49 HD2 -0.29 0.05 0.08 -0.04 3.22 3.02 2d9aA4 TRP 50 H -0.10 0.58 -0.79 -0.55 7.97 7.10 2d9aA4 TRP 50 HA -0.11 -0.18 0.64 -0.75 4.62 4.21 2d9aA4 TRP 50 HB3 -0.28 0.09 0.10 -0.04 3.23 3.10 2d9aA4 TRP 50 HD1 0.02 0.01 -0.15 -0.04 7.22 7.06 2d9aA4 TRP 50 HE1 0.15 -0.11 -0.01 -0.04 10.20 10.19 2d9aA4 TRP 50 HE3 0.22 -0.09 -0.08 -0.04 7.59 7.60 2d9aA4 TRP 50 HZ2 0.08 -0.05 -0.02 -0.04 7.44 7.40 2d9aA4 TRP 50 HZ3 0.08 -0.01 -0.03 -0.04 7.13 7.12 2d9aA4 TRP 50 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.17 2d9aA4 TRP 50 HB2 0.15 -0.13 -0.01 -0.04 3.23 3.20 2d9aA4 LEU 51 H 0.08 0.94 0.27 -0.55 8.37 9.11 2d9aA4 LEU 51 HA 0.03 0.01 0.30 -0.75 4.35 3.94 2d9aA4 LEU 51 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.57 2d9aA4 LEU 51 HG 0.27 0.00 0.09 -0.04 1.64 1.96 2d9aA4 LEU 51 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 2d9aA4 LEU 51 HD23 0.21 -0.01 0.03 -0.04 0.89 1.09 2d9aA4 LEU 51 HB2 -0.10 0.09 0.17 -0.04 1.64 1.76 2d9aA4 ARG 52 H -0.26 0.14 -1.06 -0.55 8.46 6.72 2d9aA4 ARG 52 HA -0.29 0.15 0.82 -0.75 4.34 4.27 2d9aA4 ARG 52 HB3 -0.38 -0.06 -0.11 -0.04 1.80 1.20 2d9aA4 ARG 52 HG3 -2.32 -0.13 -0.20 -0.04 1.67 -1.02 2d9aA4 ARG 52 HD3 -0.53 -0.08 -0.10 -0.04 3.22 2.47 2d9aA4 ARG 52 HB2 -0.48 -0.10 -0.14 -0.04 1.90 1.14 2d9aA4 ARG 52 HG2 -1.11 0.06 -0.24 -0.04 1.67 0.34 2d9aA4 ARG 52 HD2 -0.37 0.16 -0.19 -0.04 3.22 2.78 2d9aA4 VAL 53 H -0.25 0.51 -0.06 -0.55 8.24 7.89 2d9aA4 VAL 53 HA -0.16 0.15 0.96 -0.75 4.13 4.32 2d9aA4 VAL 53 HB -0.18 0.11 0.28 -0.04 2.12 2.28 2d9aA4 VAL 53 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.77 2d9aA4 VAL 53 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.71 2d9aA4 LEU 54 H -0.26 0.23 0.42 -0.55 8.37 8.22 2d9aA4 LEU 54 HA -0.47 0.04 0.52 -0.75 4.35 3.68 2d9aA4 LEU 54 HB3 -0.73 -0.02 0.09 -0.04 1.64 0.94 2d9aA4 LEU 54 HG -0.08 0.07 0.01 -0.04 1.64 1.59 2d9aA4 LEU 54 HD13 0.35 -0.01 -0.03 -0.04 0.93 1.21 2d9aA4 LEU 54 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.69 2d9aA4 LEU 54 HB2 -0.62 -0.08 0.26 -0.04 1.64 1.15 2d9aA4 SER 55 H -0.38 0.65 0.00 -0.55 8.46 8.19 2d9aA4 SER 55 HA -0.50 0.05 0.91 -0.75 4.49 4.20 2d9aA4 SER 55 HB3 -0.16 0.01 -0.10 -0.04 3.93 3.64 2d9aA4 SER 55 HB2 -0.24 0.06 -0.41 -0.04 3.95 3.32 2d9aA4 GLY 56 H -0.14 0.06 0.04 -0.55 8.43 7.84 2d9aA4 GLY 56 HA2 -0.11 0.03 0.31 -0.51 4.01 3.73 2d9aA4 GLY 56 HA3 -0.04 -0.01 0.26 -0.51 4.01 3.71 2d9aA4 PRO 57 HA -0.05 0.11 0.56 -0.51 4.44 4.55 2d9aA4 PRO 57 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 2d9aA4 PRO 57 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2d9aA4 PRO 57 HD3 -0.07 0.12 0.19 -0.04 3.65 3.86 2d9aA4 PRO 57 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 2d9aA4 PRO 57 HG2 -0.03 0.00 0.12 -0.04 2.03 2.09 2d9aA4 PRO 57 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 2d9aA4 SER 58 H -0.03 0.24 0.07 -0.55 8.46 8.19 2d9aA4 SER 58 HA -0.01 0.15 0.84 -0.75 4.49 4.72 2d9aA4 SER 58 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.83 2d9aA4 SER 58 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2d9aA4 SER 59 H -0.01 0.19 -0.04 -0.55 8.46 8.05 2d9aA4 SER 59 HA -0.02 0.09 0.54 -0.75 4.49 4.35 2d9aA4 SER 59 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2d9aA4 SER 59 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 2d9aA4 GLY 60 H -0.01 0.35 0.18 -0.55 8.43 8.40 2d9aA4 GLY 60 HA2 -0.01 0.03 0.18 -0.51 4.01 3.70 2d9aA4 GLY 60 HA3 -0.01 0.18 0.53 -0.51 4.01 4.20