============================================================================= 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 5.273 -2.155 -2.389 -99.200 -91.000 TRP6 11 1.020 3.872 -1.647 -0.574 -99.200 -91.000 HIS 13 0.900 2.902 -13.095 0.050 -99.200 -91.000 PHE 26 1.000 -2.141 2.783 13.547 -99.200 -91.000 TRP 31 1.040 -4.535 5.292 1.842 -99.200 -91.000 TRP6 31 1.020 -3.783 3.089 1.534 -99.200 -91.000 PHE 33 1.000 0.275 6.434 11.408 -99.200 -91.000 HIS 37 0.900 3.611 2.805 11.669 -99.200 -91.000 PHE 38 1.000 4.823 -0.023 4.384 -99.200 -91.000 TYR 48 0.840 0.417 2.545 -8.629 -99.200 -91.000 TRP 50 1.040 -5.821 -0.642 -0.706 -99.200 -91.000 TRP6 50 1.020 -5.995 -1.960 1.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9aA15 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 2d9aA15 GLY 1 HA3 -0.00 -0.00 0.17 -0.51 4.01 3.67 2d9aA15 SER 2 H -0.00 0.07 0.04 -0.55 8.46 8.02 2d9aA15 SER 2 HA -0.01 -0.05 0.35 -0.75 4.49 4.03 2d9aA15 SER 2 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 2d9aA15 SER 2 HB2 -0.01 0.21 0.07 -0.04 3.95 4.18 2d9aA15 SER 3 H -0.01 0.07 -0.00 -0.55 8.46 7.98 2d9aA15 SER 3 HA -0.01 0.21 0.55 -0.75 4.49 4.49 2d9aA15 SER 3 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 2d9aA15 SER 3 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 2d9aA15 GLY 4 H -0.02 0.46 0.14 -0.55 8.43 8.47 2d9aA15 GLY 4 HA2 -0.02 0.08 0.78 -0.51 4.01 4.34 2d9aA15 GLY 4 HA3 -0.02 0.06 0.21 -0.51 4.01 3.75 2d9aA15 SER 5 H -0.04 0.05 0.10 -0.55 8.46 8.02 2d9aA15 SER 5 HA -0.05 0.05 0.38 -0.75 4.49 4.11 2d9aA15 SER 5 HB3 -0.12 -0.02 -0.11 -0.04 3.93 3.65 2d9aA15 SER 5 HB2 -0.09 -0.00 0.04 -0.04 3.95 3.86 2d9aA15 SER 6 H -0.07 0.06 0.17 -0.55 8.46 8.08 2d9aA15 SER 6 HA -0.07 0.15 0.50 -0.75 4.49 4.31 2d9aA15 SER 6 HB3 -0.05 0.03 0.05 -0.04 3.93 3.91 2d9aA15 SER 6 HB2 -0.07 -0.01 0.21 -0.04 3.95 4.04 2d9aA15 GLY 7 H -0.14 0.06 0.10 -0.55 8.43 7.90 2d9aA15 GLY 7 HA2 -0.41 -0.07 0.18 -0.51 4.01 3.20 2d9aA15 GLY 7 HA3 -0.52 0.23 0.79 -0.51 4.01 4.00 2d9aA15 LYS 8 H -0.23 0.09 0.05 -0.55 8.42 7.77 2d9aA15 LYS 8 HA 0.01 -0.02 0.40 -0.75 4.32 3.96 2d9aA15 LYS 8 HB3 0.00 -0.02 0.00 -0.04 1.79 1.74 2d9aA15 LYS 8 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.32 2d9aA15 LYS 8 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2d9aA15 LYS 8 HE3 -0.01 0.04 -0.17 -0.04 2.99 2.80 2d9aA15 LYS 8 HB2 -0.03 0.21 -0.14 -0.04 1.87 1.88 2d9aA15 LYS 8 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 2d9aA15 LYS 8 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.53 2d9aA15 LYS 8 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2d9aA15 VAL 9 H 0.05 0.27 0.13 -0.55 8.24 8.14 2d9aA15 VAL 9 HA 0.08 0.07 0.43 -0.75 4.13 3.96 2d9aA15 VAL 9 HB 0.08 0.22 -0.33 -0.04 2.12 2.05 2d9aA15 VAL 9 HG13 0.35 -0.02 -0.20 -0.04 0.97 1.06 2d9aA15 VAL 9 HG23 0.14 -0.04 0.07 -0.04 0.95 1.08 2d9aA15 LYS 10 H 0.12 0.15 0.13 -0.55 8.42 8.26 2d9aA15 LYS 10 HA 0.15 0.07 0.52 -0.75 4.32 4.31 2d9aA15 LYS 10 HB3 0.06 0.00 0.13 -0.04 1.79 1.95 2d9aA15 LYS 10 HG3 0.09 0.00 -0.00 -0.04 1.46 1.50 2d9aA15 LYS 10 HD3 0.04 0.02 0.01 -0.04 1.68 1.72 2d9aA15 LYS 10 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2d9aA15 LYS 10 HB2 0.07 0.04 0.11 -0.04 1.87 2.05 2d9aA15 LYS 10 HG2 0.06 -0.07 -0.12 -0.04 1.46 1.29 2d9aA15 LYS 10 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 2d9aA15 LYS 10 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 2d9aA15 TRP 11 H 0.26 0.23 0.12 -0.55 7.97 8.03 2d9aA15 TRP 11 HA 0.02 0.11 0.91 -0.75 4.62 4.90 2d9aA15 TRP 11 HB3 0.00 0.01 -0.00 -0.04 3.23 3.20 2d9aA15 TRP 11 HD1 -0.01 0.00 -0.71 -0.04 7.22 6.46 2d9aA15 TRP 11 HE1 -0.07 -0.02 -0.11 -0.04 10.20 9.95 2d9aA15 TRP 11 HE3 0.03 -0.06 -0.36 -0.04 7.59 7.16 2d9aA15 TRP 11 HZ2 -0.32 -0.08 -0.12 -0.04 7.44 6.88 2d9aA15 TRP 11 HZ3 0.08 0.03 0.08 -0.04 7.13 7.28 2d9aA15 TRP 11 HH2 -0.49 -0.06 -0.03 -0.04 7.19 6.57 2d9aA15 TRP 11 HB2 0.00 0.06 0.09 -0.04 3.23 3.34 2d9aA15 THR 12 H -0.00 0.13 0.05 -0.55 8.28 7.90 2d9aA15 THR 12 HA 0.09 0.21 0.51 -0.75 4.39 4.44 2d9aA15 THR 12 HB 0.04 0.13 0.10 -0.04 4.32 4.55 2d9aA15 THR 12 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.18 2d9aA15 HIS 13 H 0.19 0.22 0.18 -0.55 8.41 8.46 2d9aA15 HIS 13 HA 0.09 0.14 0.38 -0.75 4.63 4.49 2d9aA15 HIS 13 HB3 0.04 0.05 0.04 -0.04 3.20 3.29 2d9aA15 HIS 13 HD2 0.04 -0.00 0.06 -0.04 6.97 7.03 2d9aA15 HIS 13 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 2d9aA15 HIS 13 HB2 0.04 -0.01 0.17 -0.04 3.26 3.42 2d9aA15 GLU 14 H 0.09 -0.03 -0.59 -0.55 8.60 7.52 2d9aA15 GLU 14 HA 0.07 0.18 0.50 -0.75 4.29 4.29 2d9aA15 GLU 14 HB3 -0.00 0.09 -0.03 -0.04 1.99 2.01 2d9aA15 GLU 14 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 2d9aA15 GLU 14 HB2 0.01 -0.08 0.09 -0.04 2.09 2.08 2d9aA15 GLU 14 HG2 0.01 0.08 -0.01 -0.04 2.34 2.38 2d9aA15 GLU 15 H -0.07 0.06 -0.01 -0.55 8.60 8.03 2d9aA15 GLU 15 HA 0.04 0.09 0.31 -0.75 4.29 3.98 2d9aA15 GLU 15 HB3 -2.03 0.06 0.03 -0.04 1.99 0.01 2d9aA15 GLU 15 HG3 -0.35 -0.03 0.08 -0.04 2.34 2.00 2d9aA15 GLU 15 HB2 -0.53 -0.09 0.11 -0.04 2.09 1.54 2d9aA15 GLU 15 HG2 -0.16 0.01 0.04 -0.04 2.34 2.19 2d9aA15 ASP 16 H 0.13 0.17 -0.99 -0.55 8.40 7.16 2d9aA15 ASP 16 HA 0.56 0.11 0.54 -0.75 4.63 5.09 2d9aA15 ASP 16 HB3 0.09 -0.05 0.05 -0.04 2.70 2.74 2d9aA15 ASP 16 HB2 0.21 0.07 -0.08 -0.04 2.71 2.87 2d9aA15 GLU 17 H 0.15 0.65 0.07 -0.55 8.60 8.92 2d9aA15 GLU 17 HA 0.14 -0.01 0.34 -0.75 4.29 4.01 2d9aA15 GLU 17 HB3 0.14 0.10 0.25 -0.04 1.99 2.43 2d9aA15 GLU 17 HG3 0.09 0.15 0.05 -0.04 2.34 2.59 2d9aA15 GLU 17 HB2 0.09 -0.05 0.13 -0.04 2.09 2.22 2d9aA15 GLU 17 HG2 0.09 -0.07 0.18 -0.04 2.34 2.50 2d9aA15 GLN 18 H 0.18 0.39 -0.71 -0.55 8.47 7.78 2d9aA15 GLN 18 HA 0.03 0.06 0.42 -0.75 4.36 4.12 2d9aA15 GLN 18 HB3 -0.18 0.01 -0.10 -0.04 2.02 1.71 2d9aA15 GLN 18 HG3 -0.04 -0.03 -0.07 -0.04 2.39 2.21 2d9aA15 GLN 18 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.83 2d9aA15 GLN 18 HE22 -0.02 -0.10 -0.14 -0.04 7.69 7.39 2d9aA15 GLN 18 HB2 0.22 0.04 0.00 -0.04 2.15 2.37 2d9aA15 GLN 18 HG2 -0.23 0.03 -0.06 -0.04 2.40 2.09 2d9aA15 LEU 19 H 0.61 0.38 -0.06 -0.55 8.37 8.75 2d9aA15 LEU 19 HA 0.47 -0.01 0.29 -0.75 4.35 4.35 2d9aA15 LEU 19 HB3 0.66 0.06 0.14 -0.04 1.64 2.46 2d9aA15 LEU 19 HG 0.66 0.02 -0.17 -0.04 1.64 2.10 2d9aA15 LEU 19 HD13 0.48 -0.03 -0.08 -0.04 0.93 1.26 2d9aA15 LEU 19 HD23 0.49 -0.01 -0.06 -0.04 0.89 1.27 2d9aA15 LEU 19 HB2 0.82 0.07 0.14 -0.04 1.64 2.63 2d9aA15 ARG 20 H 0.37 0.68 -0.14 -0.55 8.46 8.81 2d9aA15 ARG 20 HA 0.56 0.01 0.28 -0.75 4.34 4.43 2d9aA15 ARG 20 HB3 0.17 -0.00 -0.08 -0.04 1.80 1.84 2d9aA15 ARG 20 HG3 0.16 0.00 -0.08 -0.04 1.67 1.71 2d9aA15 ARG 20 HD3 0.09 0.01 -0.04 -0.04 3.22 3.24 2d9aA15 ARG 20 HB2 0.19 0.06 0.02 -0.04 1.90 2.13 2d9aA15 ARG 20 HG2 0.20 -0.01 0.02 -0.04 1.67 1.84 2d9aA15 ARG 20 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.14 2d9aA15 ALA 21 H 0.13 0.45 -0.33 -0.55 8.40 8.10 2d9aA15 ALA 21 HA 0.04 0.01 0.53 -0.75 4.34 4.16 2d9aA15 ALA 21 HB3 0.01 0.06 0.13 -0.04 1.41 1.56 2d9aA15 LEU 22 H 0.02 1.05 0.16 -0.55 8.37 9.06 2d9aA15 LEU 22 HA -0.07 -0.04 0.30 -0.75 4.35 3.78 2d9aA15 LEU 22 HB3 -0.09 -0.08 -0.01 -0.04 1.64 1.42 2d9aA15 LEU 22 HG -0.14 0.11 -0.05 -0.04 1.64 1.52 2d9aA15 LEU 22 HD13 -0.33 -0.02 -0.17 -0.04 0.93 0.37 2d9aA15 LEU 22 HD23 -0.42 -0.01 -0.01 -0.04 0.89 0.42 2d9aA15 LEU 22 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 2d9aA15 VAL 23 H -0.00 0.56 -0.92 -0.55 8.24 7.33 2d9aA15 VAL 23 HA -0.35 -0.07 0.32 -0.75 4.13 3.28 2d9aA15 VAL 23 HB -0.00 0.36 0.16 -0.04 2.12 2.60 2d9aA15 VAL 23 HG13 -0.49 -0.10 -0.05 -0.04 0.97 0.29 2d9aA15 VAL 23 HG23 -0.64 -0.04 -0.13 -0.04 0.95 0.10 2d9aA15 ARG 24 H -0.01 0.41 0.17 -0.55 8.46 8.48 2d9aA15 ARG 24 HA -0.04 -0.03 0.32 -0.75 4.34 3.83 2d9aA15 ARG 24 HB3 0.04 0.02 0.18 -0.04 1.80 1.99 2d9aA15 ARG 24 HG3 -0.07 0.03 -0.40 -0.04 1.67 1.18 2d9aA15 ARG 24 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2d9aA15 ARG 24 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.88 2d9aA15 ARG 24 HG2 -0.03 0.11 0.20 -0.04 1.67 1.90 2d9aA15 ARG 24 HD2 0.02 -0.01 0.00 -0.04 3.22 3.20 2d9aA15 GLN 25 H -0.11 1.01 -0.26 -0.55 8.47 8.56 2d9aA15 GLN 25 HA -0.30 -0.04 0.25 -0.75 4.36 3.52 2d9aA15 GLN 25 HB3 -0.60 -0.01 0.02 -0.04 2.02 1.40 2d9aA15 GLN 25 HG3 -0.58 0.01 -0.02 -0.04 2.39 1.75 2d9aA15 GLN 25 HE21 -0.14 0.01 -0.05 -0.04 6.97 6.74 2d9aA15 GLN 25 HE22 -0.10 -0.03 -0.05 -0.04 7.69 7.47 2d9aA15 GLN 25 HB2 -0.21 0.02 -0.19 -0.04 2.15 1.73 2d9aA15 GLN 25 HG2 -0.81 -0.03 -0.07 -0.04 2.40 1.45 2d9aA15 PHE 26 H 0.05 0.22 -0.13 -0.55 8.34 7.93 2d9aA15 PHE 26 HA -0.01 0.18 0.96 -0.75 4.62 4.99 2d9aA15 PHE 26 HB3 0.04 -0.06 0.05 -0.04 3.06 3.05 2d9aA15 PHE 26 HD2 0.01 0.12 0.03 -0.04 7.28 7.40 2d9aA15 PHE 26 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.21 2d9aA15 PHE 26 HZ 0.15 -0.01 -0.04 -0.04 7.32 7.37 2d9aA15 PHE 26 HB2 0.06 0.02 0.12 -0.04 3.15 3.32 2d9aA15 GLY 27 H 0.06 0.15 0.11 -0.55 8.43 8.21 2d9aA15 GLY 27 HA2 -0.12 0.06 0.40 -0.51 4.01 3.84 2d9aA15 GLY 27 HA3 -0.06 0.05 0.66 -0.51 4.01 4.15 2d9aA15 GLN 28 H -0.38 0.21 0.11 -0.55 8.47 7.86 2d9aA15 GLN 28 HA -1.27 0.09 0.30 -0.75 4.36 2.74 2d9aA15 GLN 28 HB3 -1.31 0.05 0.07 -0.04 2.02 0.78 2d9aA15 GLN 28 HG3 -0.32 -0.20 0.11 -0.04 2.39 1.95 2d9aA15 GLN 28 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 2d9aA15 GLN 28 HE22 0.09 0.03 -0.03 -0.04 7.69 7.74 2d9aA15 GLN 28 HB2 -1.38 0.01 -0.03 -0.04 2.15 0.71 2d9aA15 GLN 28 HG2 -0.38 0.07 0.04 -0.04 2.40 2.08 2d9aA15 GLN 29 H -0.26 0.09 -0.29 -0.55 8.47 7.46 2d9aA15 GLN 29 HA 0.00 0.04 0.30 -0.75 4.36 3.94 2d9aA15 GLN 29 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.90 2d9aA15 GLN 29 HG3 0.03 0.00 0.06 -0.04 2.39 2.44 2d9aA15 GLN 29 HE21 0.07 0.01 0.01 -0.04 6.97 7.01 2d9aA15 GLN 29 HE22 0.05 0.02 -0.01 -0.04 7.69 7.72 2d9aA15 GLN 29 HB2 -0.07 0.01 0.02 -0.04 2.15 2.07 2d9aA15 GLN 29 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2d9aA15 ASP 30 H -0.18 0.41 -0.51 -0.55 8.40 7.57 2d9aA15 ASP 30 HA 0.04 0.09 0.74 -0.75 4.63 4.74 2d9aA15 ASP 30 HB3 0.11 -0.16 0.15 -0.04 2.70 2.76 2d9aA15 ASP 30 HB2 0.02 0.20 0.15 -0.04 2.71 3.03 2d9aA15 TRP 31 H 0.22 0.39 0.01 -0.55 7.97 8.05 2d9aA15 TRP 31 HA -0.00 0.11 0.51 -0.75 4.62 4.49 2d9aA15 TRP 31 HB3 -0.00 -0.12 0.13 -0.04 3.23 3.20 2d9aA15 TRP 31 HD1 -0.06 0.03 0.06 -0.04 7.22 7.21 2d9aA15 TRP 31 HE1 -0.20 -0.05 -0.15 -0.04 10.20 9.75 2d9aA15 TRP 31 HE3 -0.02 -0.14 0.01 -0.04 7.59 7.40 2d9aA15 TRP 31 HZ2 -1.19 0.04 -0.03 -0.04 7.44 6.22 2d9aA15 TRP 31 HZ3 -0.01 -0.02 -0.21 -0.04 7.13 6.84 2d9aA15 TRP 31 HH2 -1.05 0.07 -0.07 -0.04 7.19 6.10 2d9aA15 TRP 31 HB2 -0.01 -0.03 0.19 -0.04 3.23 3.33 2d9aA15 LYS 32 H 0.22 0.18 0.04 -0.55 8.42 8.31 2d9aA15 LYS 32 HA 0.15 -0.05 0.35 -0.75 4.32 4.02 2d9aA15 LYS 32 HB3 0.10 0.09 -0.01 -0.04 1.79 1.93 2d9aA15 LYS 32 HG3 0.11 -0.11 0.11 -0.04 1.46 1.53 2d9aA15 LYS 32 HD3 0.08 0.03 0.07 -0.04 1.68 1.82 2d9aA15 LYS 32 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 2d9aA15 LYS 32 HB2 0.12 -0.00 0.09 -0.04 1.87 2.03 2d9aA15 LYS 32 HG2 0.08 0.05 0.07 -0.04 1.46 1.61 2d9aA15 LYS 32 HD2 0.10 0.00 0.09 -0.04 1.69 1.84 2d9aA15 LYS 32 HE2 0.05 0.03 0.03 -0.04 2.99 3.05 2d9aA15 PHE 33 H 0.22 0.07 -0.56 -0.55 8.34 7.51 2d9aA15 PHE 33 HA 0.01 0.09 0.42 -0.75 4.62 4.38 2d9aA15 PHE 33 HB3 -0.08 0.19 0.10 -0.04 3.06 3.23 2d9aA15 PHE 33 HD2 -0.19 0.01 0.01 -0.04 7.28 7.07 2d9aA15 PHE 33 HE2 -1.21 0.01 -0.05 -0.04 7.38 6.10 2d9aA15 PHE 33 HZ -0.35 0.00 -0.05 -0.04 7.32 6.89 2d9aA15 PHE 33 HB2 -0.07 -0.04 0.04 -0.04 3.15 3.04 2d9aA15 LEU 34 H -0.00 0.43 0.02 -0.55 8.37 8.27 2d9aA15 LEU 34 HA -0.36 0.04 0.33 -0.75 4.35 3.60 2d9aA15 LEU 34 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.60 2d9aA15 LEU 34 HG -0.18 0.29 0.13 -0.04 1.64 1.84 2d9aA15 LEU 34 HD13 -0.81 -0.01 -0.16 -0.04 0.93 -0.09 2d9aA15 LEU 34 HD23 -0.14 -0.05 -0.20 -0.04 0.89 0.45 2d9aA15 LEU 34 HB2 0.11 -0.06 0.22 -0.04 1.64 1.87 2d9aA15 ALA 35 H 0.22 0.54 -0.15 -0.55 8.40 8.47 2d9aA15 ALA 35 HA 0.34 -0.06 0.14 -0.75 4.34 4.01 2d9aA15 ALA 35 HB3 0.18 0.02 -0.41 -0.04 1.41 1.16 2d9aA15 SER 36 H 0.11 0.27 -0.51 -0.55 8.46 7.78 2d9aA15 SER 36 HA 0.08 -0.00 0.38 -0.75 4.49 4.19 2d9aA15 SER 36 HB3 0.10 -0.04 0.01 -0.04 3.93 3.96 2d9aA15 SER 36 HB2 0.14 0.05 0.32 -0.04 3.95 4.42 2d9aA15 HIS 37 H -0.01 0.54 -0.16 -0.55 8.41 8.23 2d9aA15 HIS 37 HA -0.12 -0.04 0.42 -0.75 4.63 4.13 2d9aA15 HIS 37 HB3 -0.32 -0.11 -0.04 -0.04 3.20 2.68 2d9aA15 HIS 37 HD2 -0.16 -0.03 -0.01 -0.04 6.97 6.72 2d9aA15 HIS 37 HE1 0.18 -0.03 -0.03 -0.04 7.75 7.83 2d9aA15 HIS 37 HB2 -0.41 0.09 0.20 -0.04 3.26 3.10 2d9aA15 PHE 38 H 0.29 0.26 -0.28 -0.55 8.34 8.05 2d9aA15 PHE 38 HA 0.01 0.00 0.47 -0.75 4.62 4.35 2d9aA15 PHE 38 HB3 0.02 -0.11 -0.16 -0.04 3.06 2.77 2d9aA15 PHE 38 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.15 2d9aA15 PHE 38 HE2 -0.06 -0.09 -0.05 -0.04 7.38 7.14 2d9aA15 PHE 38 HZ 0.08 -0.14 0.05 -0.04 7.32 7.26 2d9aA15 PHE 38 HB2 0.08 0.16 0.03 -0.04 3.15 3.38 2d9aA15 PRO 39 HA 0.05 0.20 0.55 -0.51 4.44 4.73 2d9aA15 PRO 39 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2d9aA15 PRO 39 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2d9aA15 PRO 39 HD3 0.11 0.14 0.18 -0.04 3.65 4.04 2d9aA15 PRO 39 HB2 0.03 -0.04 0.16 -0.04 2.28 2.40 2d9aA15 PRO 39 HG2 0.05 -0.05 0.11 -0.04 2.03 2.11 2d9aA15 PRO 39 HD2 0.34 0.04 0.06 -0.04 3.68 4.08 2d9aA15 ASN 40 H 0.05 0.10 0.05 -0.55 8.53 8.18 2d9aA15 ASN 40 HA 0.05 0.24 0.77 -0.75 4.76 5.06 2d9aA15 ASN 40 HB3 0.03 -0.01 0.18 -0.04 2.79 2.94 2d9aA15 ASN 40 HD21 0.01 -0.03 0.05 -0.04 7.03 7.02 2d9aA15 ASN 40 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 2d9aA15 ASN 40 HB2 0.02 -0.04 0.20 -0.04 2.88 3.02 2d9aA15 ARG 41 H 0.09 0.61 -0.15 -0.55 8.46 8.45 2d9aA15 ARG 41 HA 0.09 0.11 0.67 -0.75 4.34 4.45 2d9aA15 ARG 41 HB3 0.09 -0.13 0.04 -0.04 1.80 1.75 2d9aA15 ARG 41 HG3 -0.33 -0.01 -0.17 -0.04 1.67 1.11 2d9aA15 ARG 41 HD3 0.15 -0.03 0.16 -0.04 3.22 3.47 2d9aA15 ARG 41 HB2 0.15 0.18 -0.18 -0.04 1.90 2.02 2d9aA15 ARG 41 HG2 0.06 -0.16 -0.90 -0.04 1.67 0.63 2d9aA15 ARG 41 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 2d9aA15 THR 42 H 0.09 0.13 0.17 -0.55 8.28 8.12 2d9aA15 THR 42 HA 0.09 0.32 0.69 -0.75 4.39 4.74 2d9aA15 THR 42 HB 0.04 0.03 0.13 -0.04 4.32 4.47 2d9aA15 THR 42 HG23 0.04 0.09 -0.33 -0.04 1.22 0.98 2d9aA15 ASP 43 H 0.08 0.29 0.12 -0.55 8.40 8.35 2d9aA15 ASP 43 HA 0.20 0.10 0.25 -0.75 4.63 4.43 2d9aA15 ASP 43 HB3 0.17 0.01 -0.12 -0.04 2.70 2.71 2d9aA15 ASP 43 HB2 0.10 0.06 -0.04 -0.04 2.71 2.78 2d9aA15 GLN 44 H -0.00 0.07 -0.25 -0.55 8.47 7.74 2d9aA15 GLN 44 HA -0.11 0.15 0.41 -0.75 4.36 4.06 2d9aA15 GLN 44 HB3 -0.08 0.05 -0.07 -0.04 2.02 1.88 2d9aA15 GLN 44 HG3 -0.04 0.03 0.01 -0.04 2.39 2.35 2d9aA15 GLN 44 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.86 2d9aA15 GLN 44 HE22 -0.04 0.14 -0.04 -0.04 7.69 7.72 2d9aA15 GLN 44 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.13 2d9aA15 GLN 44 HG2 -0.06 0.02 0.01 -0.04 2.40 2.33 2d9aA15 GLN 45 H -0.03 0.02 -0.16 -0.55 8.47 7.74 2d9aA15 GLN 45 HA -0.15 0.07 0.31 -0.75 4.36 3.84 2d9aA15 GLN 45 HB3 0.06 0.09 -0.01 -0.04 2.02 2.12 2d9aA15 GLN 45 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 2d9aA15 GLN 45 HE21 -0.15 -0.05 -0.10 -0.04 6.97 6.62 2d9aA15 GLN 45 HE22 -0.14 0.05 -0.10 -0.04 7.69 7.46 2d9aA15 GLN 45 HB2 0.06 -0.19 0.16 -0.04 2.15 2.14 2d9aA15 GLN 45 HG2 -0.08 -0.08 -0.02 -0.04 2.40 2.19 2d9aA15 CYS 46 H 0.02 0.67 -0.18 -0.55 8.50 8.46 2d9aA15 CYS 46 HA -0.09 0.06 0.35 -0.75 4.58 4.14 2d9aA15 CYS 46 HB3 0.62 0.03 -0.03 -0.04 2.97 3.55 2d9aA15 CYS 46 HB2 0.26 0.01 0.12 -0.04 2.97 3.31 2d9aA15 GLN 47 H -0.45 0.54 0.06 -0.55 8.47 8.07 2d9aA15 GLN 47 HA -2.30 0.01 0.35 -0.75 4.36 1.66 2d9aA15 GLN 47 HB3 -0.54 0.00 0.14 -0.04 2.02 1.59 2d9aA15 GLN 47 HG3 -1.07 -0.03 0.08 -0.04 2.39 1.33 2d9aA15 GLN 47 HE21 -0.19 0.01 -0.01 -0.04 6.97 6.75 2d9aA15 GLN 47 HE22 0.13 0.01 -0.01 -0.04 7.69 7.78 2d9aA15 GLN 47 HB2 -1.25 0.03 0.21 -0.04 2.15 1.10 2d9aA15 GLN 47 HG2 -0.51 0.01 -0.06 -0.04 2.40 1.81 2d9aA15 TYR 48 H -0.16 0.82 -0.29 -0.55 8.29 8.11 2d9aA15 TYR 48 HA -0.20 0.03 0.36 -0.75 4.56 3.99 2d9aA15 TYR 48 HB3 -0.22 -0.02 0.19 -0.04 2.98 2.88 2d9aA15 TYR 48 HD2 -0.18 0.03 -0.12 -0.04 7.15 6.83 2d9aA15 TYR 48 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.67 2d9aA15 TYR 48 HB2 -0.18 -0.01 0.04 -0.04 3.06 2.87 2d9aA15 ARG 49 H -0.08 0.86 0.11 -0.55 8.46 8.79 2d9aA15 ARG 49 HA -0.24 -0.04 0.34 -0.75 4.34 3.66 2d9aA15 ARG 49 HB3 -1.00 0.11 0.18 -0.04 1.80 1.04 2d9aA15 ARG 49 HG3 -0.63 -0.08 -0.08 -0.04 1.67 0.84 2d9aA15 ARG 49 HD3 -0.96 0.02 0.00 -0.04 3.22 2.24 2d9aA15 ARG 49 HB2 -0.91 -0.05 0.14 -0.04 1.90 1.05 2d9aA15 ARG 49 HG2 -2.54 -0.03 -0.05 -0.04 1.67 -0.99 2d9aA15 ARG 49 HD2 -0.41 -0.01 0.10 -0.04 3.22 2.86 2d9aA15 TRP 50 H -0.09 0.56 -0.70 -0.55 7.97 7.19 2d9aA15 TRP 50 HA -0.10 -0.20 0.67 -0.75 4.62 4.23 2d9aA15 TRP 50 HB3 -0.30 0.07 0.13 -0.04 3.23 3.10 2d9aA15 TRP 50 HD1 -0.04 -0.01 -0.16 -0.04 7.22 6.98 2d9aA15 TRP 50 HE1 0.15 -0.10 -0.02 -0.04 10.20 10.19 2d9aA15 TRP 50 HE3 0.29 -0.10 -0.06 -0.04 7.59 7.67 2d9aA15 TRP 50 HZ2 0.11 -0.05 -0.02 -0.04 7.44 7.44 2d9aA15 TRP 50 HZ3 0.11 -0.03 -0.03 -0.04 7.13 7.14 2d9aA15 TRP 50 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.19 2d9aA15 TRP 50 HB2 0.20 -0.13 0.02 -0.04 3.23 3.27 2d9aA15 LEU 51 H 0.08 0.99 0.26 -0.55 8.37 9.16 2d9aA15 LEU 51 HA 0.04 0.02 0.29 -0.75 4.35 3.95 2d9aA15 LEU 51 HB3 -0.08 -0.05 0.09 -0.04 1.64 1.56 2d9aA15 LEU 51 HG 0.18 0.00 0.08 -0.04 1.64 1.86 2d9aA15 LEU 51 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 2d9aA15 LEU 51 HD23 0.24 -0.00 0.02 -0.04 0.89 1.11 2d9aA15 LEU 51 HB2 -0.13 0.05 0.12 -0.04 1.64 1.65 2d9aA15 ARG 52 H -0.26 0.06 -1.14 -0.55 8.46 6.57 2d9aA15 ARG 52 HA -0.30 0.14 0.85 -0.75 4.34 4.28 2d9aA15 ARG 52 HB3 -0.37 -0.10 -0.10 -0.04 1.80 1.20 2d9aA15 ARG 52 HG3 -2.07 -0.15 -0.15 -0.04 1.67 -0.74 2d9aA15 ARG 52 HD3 -0.53 -0.07 -0.07 -0.04 3.22 2.51 2d9aA15 ARG 52 HB2 -0.47 -0.06 -0.07 -0.04 1.90 1.26 2d9aA15 ARG 52 HG2 -1.16 0.06 -0.18 -0.04 1.67 0.35 2d9aA15 ARG 52 HD2 -0.39 0.15 -0.17 -0.04 3.22 2.78 2d9aA15 VAL 53 H -0.25 0.49 -0.07 -0.55 8.24 7.85 2d9aA15 VAL 53 HA -0.17 0.14 0.94 -0.75 4.13 4.29 2d9aA15 VAL 53 HB -0.19 0.13 0.30 -0.04 2.12 2.32 2d9aA15 VAL 53 HG13 -0.09 -0.04 -0.03 -0.04 0.97 0.76 2d9aA15 VAL 53 HG23 -0.15 -0.03 -0.07 -0.04 0.95 0.67 2d9aA15 LEU 54 H -0.24 0.28 0.43 -0.55 8.37 8.30 2d9aA15 LEU 54 HA -0.43 0.03 0.57 -0.75 4.35 3.76 2d9aA15 LEU 54 HB3 -0.47 -0.03 0.12 -0.04 1.64 1.22 2d9aA15 LEU 54 HG -0.04 0.10 0.01 -0.04 1.64 1.67 2d9aA15 LEU 54 HD13 0.42 -0.02 0.00 -0.04 0.93 1.30 2d9aA15 LEU 54 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 2d9aA15 LEU 54 HB2 -0.29 -0.07 0.27 -0.04 1.64 1.51 2d9aA15 SER 55 H -0.40 0.55 -0.14 -0.55 8.46 7.92 2d9aA15 SER 55 HA -0.55 -0.07 0.39 -0.75 4.49 3.51 2d9aA15 SER 55 HB3 -0.28 0.13 -0.35 -0.04 3.93 3.39 2d9aA15 SER 55 HB2 -0.35 -0.03 -0.16 -0.04 3.95 3.37 2d9aA15 GLY 56 H -0.24 0.16 0.11 -0.55 8.43 7.91 2d9aA15 GLY 56 HA2 -0.09 0.01 0.30 -0.51 4.01 3.72 2d9aA15 GLY 56 HA3 -0.11 0.21 0.59 -0.51 4.01 4.20 2d9aA15 PRO 57 HA -0.05 0.01 0.62 -0.51 4.44 4.51 2d9aA15 PRO 57 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.05 2d9aA15 PRO 57 HG3 -0.03 0.00 0.10 -0.04 2.03 2.07 2d9aA15 PRO 57 HD3 -0.05 0.08 0.19 -0.04 3.65 3.84 2d9aA15 PRO 57 HB2 -0.03 0.13 0.12 -0.04 2.28 2.46 2d9aA15 PRO 57 HG2 -0.03 0.05 0.14 -0.04 2.03 2.14 2d9aA15 PRO 57 HD2 -0.05 0.14 0.17 -0.04 3.68 3.90 2d9aA15 SER 58 H -0.06 0.10 0.27 -0.55 8.46 8.23 2d9aA15 SER 58 HA -0.05 0.08 0.40 -0.75 4.49 4.17 2d9aA15 SER 58 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.81 2d9aA15 SER 58 HB2 -0.06 0.03 0.16 -0.04 3.95 4.05 2d9aA15 SER 59 H -0.01 0.03 0.11 -0.55 8.46 8.04 2d9aA15 SER 59 HA 0.00 -0.05 0.38 -0.75 4.49 4.06 2d9aA15 SER 59 HB3 0.00 -0.06 0.03 -0.04 3.93 3.87 2d9aA15 SER 59 HB2 0.00 0.24 -0.17 -0.04 3.95 3.97 2d9aA15 GLY 60 H -0.00 0.02 0.05 -0.55 8.43 7.95 2d9aA15 GLY 60 HA2 -0.01 0.14 0.22 -0.51 4.01 3.85 2d9aA15 GLY 60 HA3 -0.01 0.14 0.19 -0.51 4.01 3.82