============================================================================= 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 5.382 -1.867 -2.371 -99.200 -91.000 TRP6 11 1.020 4.103 -1.411 -0.455 -99.200 -91.000 HIS 13 0.900 2.874 -13.272 0.367 -99.200 -91.000 PHE 26 1.000 -2.345 2.801 13.733 -99.200 -91.000 TRP 31 1.040 -4.609 5.321 1.859 -99.200 -91.000 TRP6 31 1.020 -3.809 3.129 1.596 -99.200 -91.000 PHE 33 1.000 0.303 6.550 11.295 -99.200 -91.000 HIS 37 0.900 3.868 2.348 11.304 -99.200 -91.000 PHE 38 1.000 5.003 0.240 4.354 -99.200 -91.000 TYR 48 0.840 0.512 2.539 -8.617 -99.200 -91.000 TRP 50 1.040 -5.722 -0.610 -0.702 -99.200 -91.000 TRP6 50 1.020 -5.878 -1.880 1.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9aA17 GLY 1 HA2 0.00 -0.05 0.12 -0.51 4.01 3.58 2d9aA17 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2d9aA17 SER 2 H 0.00 0.15 0.03 -0.55 8.46 8.10 2d9aA17 SER 2 HA 0.00 0.20 0.99 -0.75 4.49 4.93 2d9aA17 SER 2 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 2d9aA17 SER 2 HB2 0.00 -0.03 0.16 -0.04 3.95 4.03 2d9aA17 SER 3 H 0.00 0.23 0.07 -0.55 8.46 8.22 2d9aA17 SER 3 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2d9aA17 SER 3 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2d9aA17 SER 3 HB2 0.00 -0.00 -0.08 -0.04 3.95 3.83 2d9aA17 GLY 4 H 0.00 0.33 0.09 -0.55 8.43 8.30 2d9aA17 GLY 4 HA2 0.00 0.13 0.44 -0.51 4.01 4.06 2d9aA17 GLY 4 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 2d9aA17 SER 5 H 0.00 0.12 0.10 -0.55 8.46 8.14 2d9aA17 SER 5 HA -0.00 0.12 0.42 -0.75 4.49 4.28 2d9aA17 SER 5 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2d9aA17 SER 5 HB2 -0.00 -0.09 0.19 -0.04 3.95 4.00 2d9aA17 SER 6 H -0.00 -0.02 0.02 -0.55 8.46 7.91 2d9aA17 SER 6 HA -0.01 0.25 0.84 -0.75 4.49 4.82 2d9aA17 SER 6 HB3 -0.04 0.05 -0.12 -0.04 3.93 3.78 2d9aA17 SER 6 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2d9aA17 GLY 7 H 0.00 0.04 0.06 -0.55 8.43 7.99 2d9aA17 GLY 7 HA2 0.01 0.04 0.17 -0.51 4.01 3.72 2d9aA17 GLY 7 HA3 0.01 0.22 0.80 -0.51 4.01 4.54 2d9aA17 LYS 8 H 0.02 0.32 0.10 -0.55 8.42 8.30 2d9aA17 LYS 8 HA 0.02 0.06 0.59 -0.75 4.32 4.24 2d9aA17 LYS 8 HB3 0.07 0.07 -0.25 -0.04 1.79 1.64 2d9aA17 LYS 8 HG3 0.06 0.01 -0.18 -0.04 1.46 1.31 2d9aA17 LYS 8 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 2d9aA17 LYS 8 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2d9aA17 LYS 8 HB2 0.08 0.04 0.01 -0.04 1.87 1.95 2d9aA17 LYS 8 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.35 2d9aA17 LYS 8 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 2d9aA17 LYS 8 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.91 2d9aA17 VAL 9 H 0.01 0.10 0.06 -0.55 8.24 7.86 2d9aA17 VAL 9 HA 0.10 0.03 0.42 -0.75 4.13 3.92 2d9aA17 VAL 9 HB 0.37 0.09 -0.02 -0.04 2.12 2.52 2d9aA17 VAL 9 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 2d9aA17 VAL 9 HG23 0.02 -0.01 0.04 -0.04 0.95 0.97 2d9aA17 LYS 10 H 0.13 0.09 0.20 -0.55 8.42 8.28 2d9aA17 LYS 10 HA 0.15 0.08 0.45 -0.75 4.32 4.25 2d9aA17 LYS 10 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 2d9aA17 LYS 10 HG3 0.07 0.06 0.05 -0.04 1.46 1.59 2d9aA17 LYS 10 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 2d9aA17 LYS 10 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2d9aA17 LYS 10 HB2 0.06 0.02 0.20 -0.04 1.87 2.11 2d9aA17 LYS 10 HG2 0.05 -0.05 -0.05 -0.04 1.46 1.37 2d9aA17 LYS 10 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 2d9aA17 LYS 10 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 2d9aA17 TRP 11 H 0.27 0.27 0.18 -0.55 7.97 8.14 2d9aA17 TRP 11 HA 0.01 0.07 0.90 -0.75 4.62 4.85 2d9aA17 TRP 11 HB3 0.03 -0.01 -0.07 -0.04 3.23 3.14 2d9aA17 TRP 11 HD1 -0.01 0.01 -0.97 -0.04 7.22 6.20 2d9aA17 TRP 11 HE1 -0.08 -0.07 -0.11 -0.04 10.20 9.91 2d9aA17 TRP 11 HE3 0.04 -0.04 -0.37 -0.04 7.59 7.19 2d9aA17 TRP 11 HZ2 -0.31 -0.09 -0.14 -0.04 7.44 6.87 2d9aA17 TRP 11 HZ3 0.06 0.19 -0.01 -0.04 7.13 7.32 2d9aA17 TRP 11 HH2 -0.55 -0.03 -0.05 -0.04 7.19 6.51 2d9aA17 TRP 11 HB2 0.02 0.09 0.06 -0.04 3.23 3.36 2d9aA17 THR 12 H 0.01 0.07 0.12 -0.55 8.28 7.94 2d9aA17 THR 12 HA 0.09 0.27 0.69 -0.75 4.39 4.69 2d9aA17 THR 12 HB 0.03 0.14 0.08 -0.04 4.32 4.53 2d9aA17 THR 12 HG23 -0.01 -0.05 0.09 -0.04 1.22 1.21 2d9aA17 HIS 13 H 0.16 0.23 0.17 -0.55 8.41 8.42 2d9aA17 HIS 13 HA 0.09 0.15 0.35 -0.75 4.63 4.46 2d9aA17 HIS 13 HB3 0.04 0.03 0.00 -0.04 3.20 3.24 2d9aA17 HIS 13 HD2 0.06 -0.02 0.06 -0.04 6.97 7.03 2d9aA17 HIS 13 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2d9aA17 HIS 13 HB2 0.04 0.01 0.17 -0.04 3.26 3.45 2d9aA17 GLU 14 H 0.12 -0.04 -0.60 -0.55 8.60 7.54 2d9aA17 GLU 14 HA 0.07 0.18 0.51 -0.75 4.29 4.29 2d9aA17 GLU 14 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 2d9aA17 GLU 14 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 2d9aA17 GLU 14 HB2 0.04 -0.08 0.11 -0.04 2.09 2.11 2d9aA17 GLU 14 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2d9aA17 GLU 15 H 0.02 0.07 0.03 -0.55 8.60 8.16 2d9aA17 GLU 15 HA 0.14 0.06 0.31 -0.75 4.29 4.05 2d9aA17 GLU 15 HB3 -1.60 0.06 0.06 -0.04 1.99 0.47 2d9aA17 GLU 15 HG3 -0.32 -0.10 0.13 -0.04 2.34 2.01 2d9aA17 GLU 15 HB2 -0.26 0.00 0.09 -0.04 2.09 1.89 2d9aA17 GLU 15 HG2 -0.18 0.01 0.08 -0.04 2.34 2.21 2d9aA17 ASP 16 H 0.26 0.20 -1.00 -0.55 8.40 7.32 2d9aA17 ASP 16 HA 0.46 0.07 0.39 -0.75 4.63 4.80 2d9aA17 ASP 16 HB3 0.28 0.05 0.02 -0.04 2.70 3.01 2d9aA17 ASP 16 HB2 0.29 0.03 -0.06 -0.04 2.71 2.93 2d9aA17 GLU 17 H 0.15 0.47 0.06 -0.55 8.60 8.74 2d9aA17 GLU 17 HA 0.10 0.02 0.39 -0.75 4.29 4.04 2d9aA17 GLU 17 HB3 -0.01 0.07 0.20 -0.04 1.99 2.21 2d9aA17 GLU 17 HG3 0.06 0.02 -0.17 -0.04 2.34 2.21 2d9aA17 GLU 17 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 2d9aA17 GLU 17 HG2 0.05 0.02 0.32 -0.04 2.34 2.69 2d9aA17 GLN 18 H 0.20 0.48 -0.45 -0.55 8.47 8.15 2d9aA17 GLN 18 HA 0.05 0.06 0.40 -0.75 4.36 4.11 2d9aA17 GLN 18 HB3 0.08 0.03 -0.05 -0.04 2.02 2.05 2d9aA17 GLN 18 HG3 0.00 -0.01 -0.07 -0.04 2.39 2.27 2d9aA17 GLN 18 HE21 0.14 0.07 -0.07 -0.04 6.97 7.08 2d9aA17 GLN 18 HE22 0.07 -0.08 -0.11 -0.04 7.69 7.52 2d9aA17 GLN 18 HB2 0.31 -0.00 0.05 -0.04 2.15 2.48 2d9aA17 GLN 18 HG2 -0.12 0.04 -0.06 -0.04 2.40 2.22 2d9aA17 LEU 19 H 0.62 0.51 0.02 -0.55 8.37 8.98 2d9aA17 LEU 19 HA 0.41 -0.00 0.29 -0.75 4.35 4.30 2d9aA17 LEU 19 HB3 0.63 0.08 0.12 -0.04 1.64 2.43 2d9aA17 LEU 19 HG 0.66 0.02 -0.19 -0.04 1.64 2.09 2d9aA17 LEU 19 HD13 0.49 -0.03 -0.09 -0.04 0.93 1.25 2d9aA17 LEU 19 HD23 0.45 -0.01 -0.08 -0.04 0.89 1.21 2d9aA17 LEU 19 HB2 0.88 0.01 0.11 -0.04 1.64 2.60 2d9aA17 ARG 20 H 0.35 0.63 -0.24 -0.55 8.46 8.66 2d9aA17 ARG 20 HA 0.56 -0.01 0.30 -0.75 4.34 4.43 2d9aA17 ARG 20 HB3 0.15 -0.05 -0.06 -0.04 1.80 1.80 2d9aA17 ARG 20 HG3 0.18 0.12 -0.00 -0.04 1.67 1.93 2d9aA17 ARG 20 HD3 0.07 -0.01 -0.06 -0.04 3.22 3.17 2d9aA17 ARG 20 HB2 0.18 0.08 0.11 -0.04 1.90 2.23 2d9aA17 ARG 20 HG2 0.17 -0.05 0.03 -0.04 1.67 1.77 2d9aA17 ARG 20 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.11 2d9aA17 ALA 21 H 0.12 0.52 -0.30 -0.55 8.40 8.19 2d9aA17 ALA 21 HA 0.03 0.00 0.55 -0.75 4.34 4.17 2d9aA17 ALA 21 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 2d9aA17 LEU 22 H 0.01 1.06 0.15 -0.55 8.37 9.05 2d9aA17 LEU 22 HA -0.09 -0.04 0.30 -0.75 4.35 3.77 2d9aA17 LEU 22 HB3 -0.16 -0.06 0.01 -0.04 1.64 1.39 2d9aA17 LEU 22 HG -0.18 0.08 -0.08 -0.04 1.64 1.42 2d9aA17 LEU 22 HD13 -0.47 -0.02 -0.12 -0.04 0.93 0.29 2d9aA17 LEU 22 HD23 -0.61 -0.01 -0.00 -0.04 0.89 0.22 2d9aA17 LEU 22 HB2 0.02 0.02 0.01 -0.04 1.64 1.64 2d9aA17 VAL 23 H 0.00 0.47 -0.95 -0.55 8.24 7.21 2d9aA17 VAL 23 HA -0.33 -0.05 0.33 -0.75 4.13 3.32 2d9aA17 VAL 23 HB 0.05 0.35 0.17 -0.04 2.12 2.65 2d9aA17 VAL 23 HG13 -0.43 -0.10 -0.05 -0.04 0.97 0.35 2d9aA17 VAL 23 HG23 -0.55 -0.05 -0.13 -0.04 0.95 0.18 2d9aA17 ARG 24 H 0.01 0.42 0.15 -0.55 8.46 8.48 2d9aA17 ARG 24 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 2d9aA17 ARG 24 HB3 0.04 0.03 0.17 -0.04 1.80 1.99 2d9aA17 ARG 24 HG3 -0.07 0.02 -0.40 -0.04 1.67 1.18 2d9aA17 ARG 24 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.11 2d9aA17 ARG 24 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.87 2d9aA17 ARG 24 HG2 -0.03 0.13 0.20 -0.04 1.67 1.93 2d9aA17 ARG 24 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2d9aA17 GLN 25 H -0.10 1.01 -0.22 -0.55 8.47 8.61 2d9aA17 GLN 25 HA -0.29 -0.04 0.26 -0.75 4.36 3.54 2d9aA17 GLN 25 HB3 -0.70 -0.02 -0.01 -0.04 2.02 1.25 2d9aA17 GLN 25 HG3 -0.50 0.00 -0.02 -0.04 2.39 1.83 2d9aA17 GLN 25 HE21 -0.13 -0.00 -0.07 -0.04 6.97 6.73 2d9aA17 GLN 25 HE22 -0.09 -0.03 -0.08 -0.04 7.69 7.45 2d9aA17 GLN 25 HB2 -0.18 0.06 -0.10 -0.04 2.15 1.88 2d9aA17 GLN 25 HG2 -0.41 -0.04 -0.06 -0.04 2.40 1.85 2d9aA17 PHE 26 H 0.06 0.21 -0.15 -0.55 8.34 7.90 2d9aA17 PHE 26 HA -0.01 0.18 0.96 -0.75 4.62 5.00 2d9aA17 PHE 26 HB3 0.04 -0.06 0.05 -0.04 3.06 3.04 2d9aA17 PHE 26 HD2 0.02 0.11 0.03 -0.04 7.28 7.40 2d9aA17 PHE 26 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2d9aA17 PHE 26 HZ 0.18 -0.02 -0.04 -0.04 7.32 7.40 2d9aA17 PHE 26 HB2 0.05 0.03 0.13 -0.04 3.15 3.32 2d9aA17 GLY 27 H 0.06 0.15 0.11 -0.55 8.43 8.20 2d9aA17 GLY 27 HA2 -0.11 0.07 0.41 -0.51 4.01 3.87 2d9aA17 GLY 27 HA3 -0.06 0.04 0.67 -0.51 4.01 4.15 2d9aA17 GLN 28 H -0.36 0.21 0.11 -0.55 8.47 7.88 2d9aA17 GLN 28 HA -1.25 0.10 0.29 -0.75 4.36 2.74 2d9aA17 GLN 28 HB3 -1.27 0.04 0.07 -0.04 2.02 0.82 2d9aA17 GLN 28 HG3 -0.28 -0.13 0.05 -0.04 2.39 1.99 2d9aA17 GLN 28 HE21 -0.18 0.00 -0.00 -0.04 6.97 6.75 2d9aA17 GLN 28 HE22 0.30 0.04 -0.00 -0.04 7.69 7.99 2d9aA17 GLN 28 HB2 -1.23 0.01 -0.02 -0.04 2.15 0.87 2d9aA17 GLN 28 HG2 -0.32 0.05 0.05 -0.04 2.40 2.13 2d9aA17 GLN 29 H -0.26 0.06 -0.41 -0.55 8.47 7.31 2d9aA17 GLN 29 HA -0.03 0.04 0.29 -0.75 4.36 3.90 2d9aA17 GLN 29 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.90 2d9aA17 GLN 29 HG3 -0.01 0.05 0.02 -0.04 2.39 2.40 2d9aA17 GLN 29 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 2d9aA17 GLN 29 HE22 0.07 0.00 0.01 -0.04 7.69 7.73 2d9aA17 GLN 29 HB2 -0.08 0.02 0.01 -0.04 2.15 2.07 2d9aA17 GLN 29 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 2d9aA17 ASP 30 H -0.15 0.32 -0.29 -0.55 8.40 7.73 2d9aA17 ASP 30 HA 0.03 0.05 0.65 -0.75 4.63 4.61 2d9aA17 ASP 30 HB3 0.08 -0.14 0.09 -0.04 2.70 2.69 2d9aA17 ASP 30 HB2 0.05 0.13 0.20 -0.04 2.71 3.05 2d9aA17 TRP 31 H 0.24 0.37 0.21 -0.55 7.97 8.24 2d9aA17 TRP 31 HA 0.00 0.16 0.55 -0.75 4.62 4.58 2d9aA17 TRP 31 HB3 0.00 -0.14 0.09 -0.04 3.23 3.15 2d9aA17 TRP 31 HD1 -0.06 0.04 0.10 -0.04 7.22 7.26 2d9aA17 TRP 31 HE1 -0.21 -0.07 -0.13 -0.04 10.20 9.75 2d9aA17 TRP 31 HE3 -0.01 -0.15 -0.04 -0.04 7.59 7.35 2d9aA17 TRP 31 HZ2 -1.26 0.02 -0.03 -0.04 7.44 6.14 2d9aA17 TRP 31 HZ3 -0.01 -0.02 -0.25 -0.04 7.13 6.81 2d9aA17 TRP 31 HH2 -1.18 0.06 -0.06 -0.04 7.19 5.97 2d9aA17 TRP 31 HB2 -0.00 -0.04 0.20 -0.04 3.23 3.34 2d9aA17 LYS 32 H 0.23 0.18 0.10 -0.55 8.42 8.37 2d9aA17 LYS 32 HA 0.16 -0.07 0.39 -0.75 4.32 4.05 2d9aA17 LYS 32 HB3 0.11 0.10 0.01 -0.04 1.79 1.96 2d9aA17 LYS 32 HG3 0.11 0.04 0.11 -0.04 1.46 1.68 2d9aA17 LYS 32 HD3 0.07 0.00 0.05 -0.04 1.68 1.76 2d9aA17 LYS 32 HE3 0.06 -0.01 0.05 -0.04 2.99 3.05 2d9aA17 LYS 32 HB2 0.12 0.00 0.11 -0.04 1.87 2.06 2d9aA17 LYS 32 HG2 0.11 -0.11 0.12 -0.04 1.46 1.55 2d9aA17 LYS 32 HD2 0.06 0.05 0.03 -0.04 1.69 1.79 2d9aA17 LYS 32 HE2 0.04 0.00 0.03 -0.04 2.99 3.03 2d9aA17 PHE 33 H 0.22 0.06 -0.59 -0.55 8.34 7.48 2d9aA17 PHE 33 HA 0.01 0.10 0.46 -0.75 4.62 4.44 2d9aA17 PHE 33 HB3 -0.07 0.15 0.07 -0.04 3.06 3.16 2d9aA17 PHE 33 HD2 -0.17 0.02 0.01 -0.04 7.28 7.09 2d9aA17 PHE 33 HE2 -0.91 0.02 -0.05 -0.04 7.38 6.40 2d9aA17 PHE 33 HZ -0.32 0.01 -0.05 -0.04 7.32 6.92 2d9aA17 PHE 33 HB2 -0.06 -0.03 0.03 -0.04 3.15 3.05 2d9aA17 LEU 34 H -0.01 0.39 0.01 -0.55 8.37 8.22 2d9aA17 LEU 34 HA -0.39 0.03 0.33 -0.75 4.35 3.57 2d9aA17 LEU 34 HB3 0.06 -0.07 -0.03 -0.04 1.64 1.56 2d9aA17 LEU 34 HG -0.19 0.24 0.15 -0.04 1.64 1.80 2d9aA17 LEU 34 HD13 -0.82 -0.01 -0.18 -0.04 0.93 -0.12 2d9aA17 LEU 34 HD23 -0.17 -0.06 -0.16 -0.04 0.89 0.46 2d9aA17 LEU 34 HB2 0.08 -0.03 0.18 -0.04 1.64 1.82 2d9aA17 ALA 35 H 0.20 0.74 -0.35 -0.55 8.40 8.45 2d9aA17 ALA 35 HA 0.41 -0.05 0.19 -0.75 4.34 4.14 2d9aA17 ALA 35 HB3 0.20 0.02 -0.26 -0.04 1.41 1.34 2d9aA17 SER 36 H 0.11 0.28 -0.21 -0.55 8.46 8.10 2d9aA17 SER 36 HA 0.08 0.04 0.42 -0.75 4.49 4.28 2d9aA17 SER 36 HB3 0.07 -0.07 0.09 -0.04 3.93 3.98 2d9aA17 SER 36 HB2 0.12 0.10 0.18 -0.04 3.95 4.31 2d9aA17 HIS 37 H -0.04 0.34 -0.36 -0.55 8.41 7.80 2d9aA17 HIS 37 HA -0.15 -0.04 0.35 -0.75 4.63 4.04 2d9aA17 HIS 37 HB3 -0.47 -0.08 -0.05 -0.04 3.20 2.55 2d9aA17 HIS 37 HD2 -0.99 -0.02 -0.07 -0.04 6.97 5.85 2d9aA17 HIS 37 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2d9aA17 HIS 37 HB2 -0.40 0.11 0.15 -0.04 3.26 3.08 2d9aA17 PHE 38 H 0.23 0.27 -0.37 -0.55 8.34 7.92 2d9aA17 PHE 38 HA 0.01 0.03 0.56 -0.75 4.62 4.47 2d9aA17 PHE 38 HB3 0.00 -0.11 -0.12 -0.04 3.06 2.79 2d9aA17 PHE 38 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 2d9aA17 PHE 38 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.25 2d9aA17 PHE 38 HZ 0.17 -0.14 0.05 -0.04 7.32 7.35 2d9aA17 PHE 38 HB2 0.08 0.17 0.02 -0.04 3.15 3.38 2d9aA17 PRO 39 HA 0.05 0.20 0.55 -0.51 4.44 4.74 2d9aA17 PRO 39 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2d9aA17 PRO 39 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 2d9aA17 PRO 39 HD3 0.16 0.15 0.20 -0.04 3.65 4.11 2d9aA17 PRO 39 HB2 0.03 -0.04 0.17 -0.04 2.28 2.40 2d9aA17 PRO 39 HG2 0.03 -0.04 0.12 -0.04 2.03 2.10 2d9aA17 PRO 39 HD2 0.24 0.05 0.08 -0.04 3.68 4.00 2d9aA17 ASN 40 H 0.03 0.11 0.06 -0.55 8.53 8.18 2d9aA17 ASN 40 HA 0.04 0.20 0.70 -0.75 4.76 4.95 2d9aA17 ASN 40 HB3 0.01 -0.02 0.26 -0.04 2.79 3.00 2d9aA17 ASN 40 HD21 0.03 -0.02 -0.14 -0.04 7.03 6.85 2d9aA17 ASN 40 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2d9aA17 ASN 40 HB2 0.02 -0.01 0.14 -0.04 2.88 2.98 2d9aA17 ARG 41 H 0.09 0.67 -0.13 -0.55 8.46 8.54 2d9aA17 ARG 41 HA 0.09 0.07 0.63 -0.75 4.34 4.39 2d9aA17 ARG 41 HB3 0.14 -0.10 -0.07 -0.04 1.80 1.74 2d9aA17 ARG 41 HG3 -0.39 -0.03 -0.13 -0.04 1.67 1.08 2d9aA17 ARG 41 HD3 0.30 -0.18 0.06 -0.04 3.22 3.35 2d9aA17 ARG 41 HB2 0.18 0.12 -0.24 -0.04 1.90 1.92 2d9aA17 ARG 41 HG2 -0.04 0.10 -0.56 -0.04 1.67 1.13 2d9aA17 ARG 41 HD2 0.47 -0.01 -0.04 -0.04 3.22 3.60 2d9aA17 THR 42 H 0.11 0.11 0.18 -0.55 8.28 8.13 2d9aA17 THR 42 HA 0.12 0.32 0.80 -0.75 4.39 4.87 2d9aA17 THR 42 HB 0.05 0.17 -0.18 -0.04 4.32 4.32 2d9aA17 THR 42 HG23 0.02 -0.05 -0.02 -0.04 1.22 1.13 2d9aA17 ASP 43 H 0.12 0.29 0.10 -0.55 8.40 8.37 2d9aA17 ASP 43 HA 0.25 0.11 0.20 -0.75 4.63 4.42 2d9aA17 ASP 43 HB3 0.19 0.00 -0.13 -0.04 2.70 2.72 2d9aA17 ASP 43 HB2 0.15 0.05 -0.03 -0.04 2.71 2.84 2d9aA17 GLN 44 H 0.02 0.07 -0.37 -0.55 8.47 7.65 2d9aA17 GLN 44 HA -0.09 0.10 0.35 -0.75 4.36 3.97 2d9aA17 GLN 44 HB3 -0.05 0.04 -0.03 -0.04 2.02 1.94 2d9aA17 GLN 44 HG3 -0.03 0.02 0.01 -0.04 2.39 2.35 2d9aA17 GLN 44 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 2d9aA17 GLN 44 HE22 -0.07 0.03 -0.04 -0.04 7.69 7.57 2d9aA17 GLN 44 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 2d9aA17 GLN 44 HG2 -0.04 0.02 0.02 -0.04 2.40 2.37 2d9aA17 GLN 45 H 0.00 0.05 -0.09 -0.55 8.47 7.88 2d9aA17 GLN 45 HA -0.10 0.06 0.39 -0.75 4.36 3.96 2d9aA17 GLN 45 HB3 0.12 0.07 0.05 -0.04 2.02 2.22 2d9aA17 GLN 45 HG3 0.04 -0.01 0.07 -0.04 2.39 2.46 2d9aA17 GLN 45 HE21 0.03 0.04 -0.01 -0.04 6.97 7.00 2d9aA17 GLN 45 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 2d9aA17 GLN 45 HB2 0.12 -0.12 0.21 -0.04 2.15 2.31 2d9aA17 GLN 45 HG2 -0.03 -0.08 0.06 -0.04 2.40 2.31 2d9aA17 CYS 46 H 0.09 0.58 -0.11 -0.55 8.50 8.51 2d9aA17 CYS 46 HA -0.06 0.04 0.29 -0.75 4.58 4.10 2d9aA17 CYS 46 HB3 0.66 0.04 -0.10 -0.04 2.97 3.53 2d9aA17 CYS 46 HB2 0.32 -0.05 -0.02 -0.04 2.97 3.17 2d9aA17 GLN 47 H -0.34 0.82 0.07 -0.55 8.47 8.47 2d9aA17 GLN 47 HA -2.13 0.01 0.36 -0.75 4.36 1.85 2d9aA17 GLN 47 HB3 -0.50 -0.01 0.12 -0.04 2.02 1.59 2d9aA17 GLN 47 HG3 -1.16 -0.02 0.06 -0.04 2.39 1.23 2d9aA17 GLN 47 HE21 -0.27 0.01 -0.01 -0.04 6.97 6.66 2d9aA17 GLN 47 HE22 0.07 0.02 -0.00 -0.04 7.69 7.73 2d9aA17 GLN 47 HB2 -1.11 -0.02 0.14 -0.04 2.15 1.12 2d9aA17 GLN 47 HG2 -0.52 0.00 -0.06 -0.04 2.40 1.78 2d9aA17 TYR 48 H -0.13 0.90 -0.11 -0.55 8.29 8.40 2d9aA17 TYR 48 HA -0.18 0.00 0.37 -0.75 4.56 4.00 2d9aA17 TYR 48 HB3 -0.19 -0.01 0.29 -0.04 2.98 3.03 2d9aA17 TYR 48 HD2 -0.16 0.01 -0.11 -0.04 7.15 6.86 2d9aA17 TYR 48 HE2 -0.09 -0.01 -0.04 -0.04 6.85 6.67 2d9aA17 TYR 48 HB2 -0.16 -0.02 0.12 -0.04 3.06 2.96 2d9aA17 ARG 49 H -0.06 0.98 0.13 -0.55 8.46 8.95 2d9aA17 ARG 49 HA -0.21 -0.02 0.33 -0.75 4.34 3.69 2d9aA17 ARG 49 HB3 -1.00 0.11 0.11 -0.04 1.80 0.97 2d9aA17 ARG 49 HG3 -0.66 -0.07 -0.06 -0.04 1.67 0.84 2d9aA17 ARG 49 HD3 -0.71 0.08 -0.00 -0.04 3.22 2.54 2d9aA17 ARG 49 HB2 -0.85 -0.06 0.12 -0.04 1.90 1.07 2d9aA17 ARG 49 HG2 -2.50 -0.05 -0.06 -0.04 1.67 -0.98 2d9aA17 ARG 49 HD2 -0.34 -0.02 0.09 -0.04 3.22 2.91 2d9aA17 TRP 50 H -0.09 0.40 -0.88 -0.55 7.97 6.86 2d9aA17 TRP 50 HA -0.11 -0.18 0.71 -0.75 4.62 4.29 2d9aA17 TRP 50 HB3 -0.34 0.10 0.22 -0.04 3.23 3.18 2d9aA17 TRP 50 HD1 -0.06 -0.02 -0.16 -0.04 7.22 6.94 2d9aA17 TRP 50 HE1 0.15 -0.09 0.01 -0.04 10.20 10.22 2d9aA17 TRP 50 HE3 0.30 -0.08 -0.07 -0.04 7.59 7.70 2d9aA17 TRP 50 HZ2 0.12 -0.05 0.01 -0.04 7.44 7.48 2d9aA17 TRP 50 HZ3 0.11 -0.02 -0.03 -0.04 7.13 7.15 2d9aA17 TRP 50 HH2 0.07 -0.02 -0.00 -0.04 7.19 7.20 2d9aA17 TRP 50 HB2 0.16 -0.12 0.04 -0.04 3.23 3.26 2d9aA17 LEU 51 H 0.08 1.01 0.29 -0.55 8.37 9.20 2d9aA17 LEU 51 HA 0.05 0.01 0.28 -0.75 4.35 3.92 2d9aA17 LEU 51 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.55 2d9aA17 LEU 51 HG 0.17 0.01 0.06 -0.04 1.64 1.84 2d9aA17 LEU 51 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.77 2d9aA17 LEU 51 HD23 0.23 -0.00 0.01 -0.04 0.89 1.09 2d9aA17 LEU 51 HB2 -0.12 0.04 0.09 -0.04 1.64 1.61 2d9aA17 ARG 52 H -0.25 0.09 -1.09 -0.55 8.46 6.66 2d9aA17 ARG 52 HA -0.28 0.13 0.83 -0.75 4.34 4.27 2d9aA17 ARG 52 HB3 -0.35 -0.08 -0.11 -0.04 1.80 1.22 2d9aA17 ARG 52 HG3 -2.08 -0.13 -0.14 -0.04 1.67 -0.72 2d9aA17 ARG 52 HD3 -0.38 0.13 -0.17 -0.04 3.22 2.76 2d9aA17 ARG 52 HB2 -0.45 -0.04 -0.07 -0.04 1.90 1.29 2d9aA17 ARG 52 HG2 -1.13 0.05 -0.16 -0.04 1.67 0.39 2d9aA17 ARG 52 HD2 -0.35 -0.00 0.01 -0.04 3.22 2.84 2d9aA17 VAL 53 H -0.24 0.35 -0.17 -0.55 8.24 7.64 2d9aA17 VAL 53 HA -0.15 0.15 0.95 -0.75 4.13 4.32 2d9aA17 VAL 53 HB -0.18 0.17 0.30 -0.04 2.12 2.37 2d9aA17 VAL 53 HG13 -0.06 -0.04 -0.03 -0.04 0.97 0.80 2d9aA17 VAL 53 HG23 -0.13 -0.02 -0.09 -0.04 0.95 0.67 2d9aA17 LEU 54 H -0.23 0.33 0.45 -0.55 8.37 8.37 2d9aA17 LEU 54 HA -0.41 0.05 0.55 -0.75 4.35 3.78 2d9aA17 LEU 54 HB3 -0.45 -0.03 0.10 -0.04 1.64 1.22 2d9aA17 LEU 54 HG -0.06 0.13 0.03 -0.04 1.64 1.69 2d9aA17 LEU 54 HD13 0.35 -0.02 0.01 -0.04 0.93 1.23 2d9aA17 LEU 54 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.74 2d9aA17 LEU 54 HB2 -0.28 -0.07 0.27 -0.04 1.64 1.52 2d9aA17 SER 55 H -0.39 0.58 -0.10 -0.55 8.46 8.01 2d9aA17 SER 55 HA -0.63 0.09 0.85 -0.75 4.49 4.05 2d9aA17 SER 55 HB3 -0.22 0.06 -0.26 -0.04 3.93 3.47 2d9aA17 SER 55 HB2 -0.14 -0.07 -0.11 -0.04 3.95 3.58 2d9aA17 GLY 56 H -0.33 0.16 -0.02 -0.55 8.43 7.70 2d9aA17 GLY 56 HA2 -0.12 0.17 0.58 -0.51 4.01 4.14 2d9aA17 GLY 56 HA3 -0.07 -0.03 0.26 -0.51 4.01 3.66 2d9aA17 PRO 57 HA 0.00 0.15 0.42 -0.51 4.44 4.50 2d9aA17 PRO 57 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2d9aA17 PRO 57 HG3 -0.04 0.07 0.09 -0.04 2.03 2.12 2d9aA17 PRO 57 HD3 -0.08 0.43 0.36 -0.04 3.65 4.31 2d9aA17 PRO 57 HB2 -0.01 -0.03 0.18 -0.04 2.28 2.38 2d9aA17 PRO 57 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.02 2d9aA17 PRO 57 HD2 -0.04 0.01 0.13 -0.04 3.68 3.74 2d9aA17 SER 58 H 0.05 0.64 -0.06 -0.55 8.46 8.55 2d9aA17 SER 58 HA 0.03 0.01 0.44 -0.75 4.49 4.21 2d9aA17 SER 58 HB3 0.06 -0.01 -0.07 -0.04 3.93 3.87 2d9aA17 SER 58 HB2 0.08 0.11 0.05 -0.04 3.95 4.15 2d9aA17 SER 59 H 0.02 0.10 0.18 -0.55 8.46 8.21 2d9aA17 SER 59 HA 0.02 0.14 0.39 -0.75 4.49 4.28 2d9aA17 SER 59 HB3 0.01 0.02 -0.00 -0.04 3.93 3.92 2d9aA17 SER 59 HB2 0.01 -0.11 0.16 -0.04 3.95 3.98 2d9aA17 GLY 60 H 0.02 0.03 -0.07 -0.55 8.43 7.87 2d9aA17 GLY 60 HA2 0.02 0.16 0.32 -0.51 4.01 4.00 2d9aA17 GLY 60 HA3 0.02 0.02 0.14 -0.51 4.01 3.68