============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 17 1.000 -3.927 -9.697 15.066 -99.200 -91.000 TYR 19 0.840 -3.143 -14.214 8.324 -99.200 -91.000 PHE 26 1.000 15.792 -20.487 -1.830 -99.200 -91.000 TRP 30 1.040 -0.736 -18.029 3.301 -99.200 -91.000 TRP6 30 1.020 -0.912 -16.000 2.109 -99.200 -91.000 PHE 33 1.000 5.429 -10.507 8.656 -99.200 -91.000 TYR 38 0.840 -0.919 3.880 11.883 -99.200 -91.000 PHE 91 1.000 -5.129 -7.809 1.253 -99.200 -91.000 PHE 92 1.000 -5.022 -10.818 -7.058 -99.200 -91.000 TYR 100 0.840 4.954 -6.560 -2.481 -99.200 -91.000 TRP 112 1.040 -8.389 -5.678 6.694 -99.200 -91.000 TRP6 112 1.020 -7.076 -3.855 7.413 -99.200 -91.000 PHE 121 1.000 -7.349 2.026 -5.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9wA15 GLY 1 HA2 -0.00 0.00 0.14 -0.51 4.01 3.64 2d9wA15 GLY 1 HA3 -0.00 -0.06 0.19 -0.51 4.01 3.62 2d9wA15 SER 2 H -0.00 0.10 0.02 -0.55 8.46 8.03 2d9wA15 SER 2 HA -0.00 0.20 0.65 -0.75 4.49 4.58 2d9wA15 SER 2 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 2d9wA15 SER 2 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 2d9wA15 SER 3 H -0.00 0.24 -0.77 -0.55 8.46 7.38 2d9wA15 SER 3 HA -0.00 -0.10 0.27 -0.75 4.49 3.91 2d9wA15 SER 3 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 2d9wA15 SER 3 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.80 2d9wA15 GLY 4 H -0.00 -0.02 0.10 -0.55 8.43 7.95 2d9wA15 GLY 4 HA2 -0.00 -0.10 0.38 -0.51 4.01 3.78 2d9wA15 GLY 4 HA3 -0.00 0.20 0.67 -0.51 4.01 4.37 2d9wA15 SER 5 H -0.00 0.05 0.10 -0.55 8.46 8.06 2d9wA15 SER 5 HA -0.01 0.02 0.43 -0.75 4.49 4.18 2d9wA15 SER 5 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.91 2d9wA15 SER 5 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 2d9wA15 SER 6 H -0.00 0.11 0.17 -0.55 8.46 8.19 2d9wA15 SER 6 HA -0.00 0.12 0.63 -0.75 4.49 4.48 2d9wA15 SER 6 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2d9wA15 SER 6 HB3 -0.00 0.11 0.11 -0.04 3.93 4.11 2d9wA15 GLY 7 H 0.00 0.29 0.12 -0.55 8.43 8.30 2d9wA15 GLY 7 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 2d9wA15 GLY 7 HA3 0.00 0.10 0.77 -0.51 4.01 4.37 2d9wA15 MET 8 H 0.00 0.15 0.10 -0.55 8.47 8.17 2d9wA15 MET 8 HA 0.01 0.15 0.89 -0.75 4.52 4.82 2d9wA15 MET 8 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 2d9wA15 MET 8 HB3 0.01 0.05 0.06 -0.04 2.03 2.11 2d9wA15 MET 8 HG2 0.01 -0.01 -0.15 -0.04 2.63 2.44 2d9wA15 MET 8 HG3 0.01 -0.00 -0.00 -0.04 2.56 2.53 2d9wA15 MET 8 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 2d9wA15 GLY 9 H 0.01 0.06 0.11 -0.55 8.43 8.07 2d9wA15 GLY 9 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 2d9wA15 GLY 9 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 2d9wA15 ASP 10 H 0.00 0.14 0.07 -0.55 8.40 8.06 2d9wA15 ASP 10 HA -0.01 0.13 0.64 -0.75 4.63 4.65 2d9wA15 ASP 10 HB2 -0.01 0.02 0.21 -0.04 2.71 2.89 2d9wA15 ASP 10 HB3 -0.02 0.08 0.03 -0.04 2.70 2.74 2d9wA15 GLY 11 H 0.02 0.26 -0.06 -0.55 8.43 8.10 2d9wA15 GLY 11 HA2 0.06 0.08 0.36 -0.51 4.01 3.99 2d9wA15 GLY 11 HA3 0.07 -0.08 0.32 -0.51 4.01 3.81 2d9wA15 ALA 12 H 0.08 0.04 0.03 -0.55 8.40 8.00 2d9wA15 ALA 12 HA 0.01 0.01 0.44 -0.75 4.34 4.04 2d9wA15 ALA 12 HB3 -0.25 -0.03 -0.01 -0.04 1.41 1.07 2d9wA15 VAL 13 H -0.03 0.15 0.26 -0.55 8.24 8.07 2d9wA15 VAL 13 HA -0.05 0.09 0.30 -0.75 4.13 3.71 2d9wA15 VAL 13 HB -0.07 -0.07 -0.06 -0.04 2.12 1.88 2d9wA15 VAL 13 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.73 2d9wA15 VAL 13 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 2d9wA15 LYS 14 H -0.14 0.17 -0.35 -0.55 8.42 7.54 2d9wA15 LYS 14 HA -0.22 0.14 0.59 -0.75 4.32 4.09 2d9wA15 LYS 14 HB2 -0.37 0.08 -0.33 -0.04 1.87 1.21 2d9wA15 LYS 14 HB3 -0.65 -0.09 -0.09 -0.04 1.79 0.92 2d9wA15 LYS 14 HG2 -0.61 0.01 -0.15 -0.04 1.46 0.66 2d9wA15 LYS 14 HG3 -0.42 0.07 0.04 -0.04 1.46 1.12 2d9wA15 LYS 14 HD2 -0.70 0.03 -0.12 -0.04 1.69 0.87 2d9wA15 LYS 14 HD3 -1.87 -0.07 -0.17 -0.04 1.68 -0.47 2d9wA15 LYS 14 HE2 -1.34 -0.08 -0.09 -0.04 2.99 1.43 2d9wA15 LYS 14 HE3 -0.75 0.04 -0.10 -0.04 2.99 2.13 2d9wA15 GLN 15 H -0.18 0.24 0.12 -0.55 8.47 8.11 2d9wA15 GLN 15 HA 0.03 0.18 1.10 -0.75 4.36 4.92 2d9wA15 GLN 15 HB2 -0.09 0.01 0.12 -0.04 2.15 2.14 2d9wA15 GLN 15 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 2d9wA15 GLN 15 HG2 -0.06 -0.01 -0.01 -0.04 2.40 2.28 2d9wA15 GLN 15 HG3 -0.09 -0.02 -0.38 -0.04 2.39 1.85 2d9wA15 GLN 15 HE21 -0.06 0.15 -0.09 -0.04 6.97 6.93 2d9wA15 GLN 15 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2d9wA15 GLY 16 H 0.18 0.56 0.30 -0.55 8.43 8.91 2d9wA15 GLY 16 HA2 -0.33 0.09 0.62 -0.51 4.01 3.87 2d9wA15 GLY 16 HA3 0.30 0.01 0.26 -0.51 4.01 4.07 2d9wA15 PHE 17 H -0.39 0.15 0.16 -0.55 8.34 7.71 2d9wA15 PHE 17 HA -0.08 0.03 0.75 -0.75 4.62 4.58 2d9wA15 PHE 17 HB2 -0.13 0.00 0.15 -0.04 3.15 3.14 2d9wA15 PHE 17 HB3 -0.11 0.01 0.01 -0.04 3.06 2.93 2d9wA15 PHE 17 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 2d9wA15 PHE 17 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2d9wA15 PHE 17 HZ 0.02 0.04 -0.02 -0.04 7.32 7.31 2d9wA15 LEU 18 H -0.06 0.25 0.27 -0.55 8.37 8.29 2d9wA15 LEU 18 HA -0.44 0.21 0.98 -0.75 4.35 4.35 2d9wA15 LEU 18 HB2 -0.14 0.08 0.15 -0.04 1.64 1.69 2d9wA15 LEU 18 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.52 2d9wA15 LEU 18 HG -0.62 -0.02 -0.24 -0.04 1.64 0.72 2d9wA15 LEU 18 HD13 -0.60 0.00 -0.07 -0.04 0.93 0.22 2d9wA15 LEU 18 HD23 -0.51 0.01 -0.07 -0.04 0.89 0.28 2d9wA15 TYR 19 H -0.25 0.51 0.33 -0.55 8.29 8.32 2d9wA15 TYR 19 HA 0.07 0.36 0.97 -0.75 4.56 5.20 2d9wA15 TYR 19 HB2 -0.44 -0.13 0.12 -0.04 3.06 2.56 2d9wA15 TYR 19 HB3 0.08 -0.05 -0.12 -0.04 2.98 2.85 2d9wA15 TYR 19 HD2 -0.23 -0.03 -0.27 -0.04 7.15 6.59 2d9wA15 TYR 19 HE2 -0.09 -0.04 -0.14 -0.04 6.85 6.53 2d9wA15 LEU 20 H 0.42 0.80 0.33 -0.55 8.37 9.38 2d9wA15 LEU 20 HA 0.35 0.12 1.01 -0.75 4.35 5.07 2d9wA15 LEU 20 HB2 0.22 0.01 -0.11 -0.04 1.64 1.72 2d9wA15 LEU 20 HB3 0.39 0.04 0.12 -0.04 1.64 2.15 2d9wA15 LEU 20 HG 0.11 0.03 -0.32 -0.04 1.64 1.42 2d9wA15 LEU 20 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.90 2d9wA15 LEU 20 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 2d9wA15 GLN 21 H 0.15 0.34 0.19 -0.55 8.47 8.60 2d9wA15 GLN 21 HA -0.47 0.21 0.65 -0.75 4.36 4.00 2d9wA15 GLN 21 HB2 -2.94 -0.05 -0.01 -0.04 2.15 -0.89 2d9wA15 GLN 21 HB3 -0.63 0.10 0.16 -0.04 2.02 1.60 2d9wA15 GLN 21 HG2 -0.47 -0.06 -0.38 -0.04 2.40 1.45 2d9wA15 GLN 21 HG3 -1.01 0.03 -0.28 -0.04 2.39 1.08 2d9wA15 GLN 21 HE21 -1.23 -0.01 -0.12 -0.04 6.97 5.58 2d9wA15 GLN 21 HE22 -0.25 -0.07 -0.03 -0.04 7.69 7.30 2d9wA15 GLN 22 H -0.20 0.35 0.14 -0.55 8.47 8.22 2d9wA15 GLN 22 HA -0.05 0.12 0.95 -0.75 4.36 4.63 2d9wA15 GLN 22 HB2 -0.02 0.02 0.23 -0.04 2.15 2.35 2d9wA15 GLN 22 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2d9wA15 GLN 22 HG2 0.03 0.01 -0.14 -0.04 2.40 2.27 2d9wA15 GLN 22 HG3 0.06 0.09 -0.15 -0.04 2.39 2.35 2d9wA15 GLN 22 HE21 0.16 0.04 -0.02 -0.04 6.97 7.11 2d9wA15 GLN 22 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.70 2d9wA15 GLN 23 H -0.11 0.18 0.02 -0.55 8.47 8.01 2d9wA15 GLN 23 HA -0.12 0.14 0.64 -0.75 4.36 4.26 2d9wA15 GLN 23 HB2 -0.15 -0.02 0.01 -0.04 2.15 1.95 2d9wA15 GLN 23 HB3 -0.10 0.00 0.03 -0.04 2.02 1.91 2d9wA15 GLN 23 HG2 -0.09 0.01 -0.06 -0.04 2.40 2.22 2d9wA15 GLN 23 HG3 -0.10 0.05 -0.03 -0.04 2.39 2.26 2d9wA15 GLN 23 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.83 2d9wA15 GLN 23 HE22 -0.09 0.02 -0.02 -0.04 7.69 7.56 2d9wA15 GLN 24 H -0.08 0.01 0.07 -0.55 8.47 7.92 2d9wA15 GLN 24 HA -0.10 0.04 0.33 -0.75 4.36 3.87 2d9wA15 GLN 24 HB2 -0.05 -0.07 0.11 -0.04 2.15 2.09 2d9wA15 GLN 24 HB3 -0.07 0.04 -0.03 -0.04 2.02 1.92 2d9wA15 GLN 24 HG2 -0.06 0.03 0.04 -0.04 2.40 2.37 2d9wA15 GLN 24 HG3 -0.07 0.03 0.07 -0.04 2.39 2.38 2d9wA15 GLN 24 HE21 -0.07 0.03 0.04 -0.04 6.97 6.92 2d9wA15 GLN 24 HE22 -0.07 0.02 0.08 -0.04 7.69 7.68 2d9wA15 THR 25 H -0.08 -0.03 -0.35 -0.55 8.28 7.27 2d9wA15 THR 25 HA -0.32 0.11 0.77 -0.75 4.39 4.20 2d9wA15 THR 25 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2d9wA15 THR 25 HG23 0.13 -0.00 0.04 -0.04 1.22 1.34 2d9wA15 PHE 26 H -0.72 0.04 0.14 -0.55 8.34 7.24 2d9wA15 PHE 26 HA -0.03 0.05 0.31 -0.75 4.62 4.20 2d9wA15 PHE 26 HB2 -0.01 -0.00 -0.01 -0.04 3.15 3.08 2d9wA15 PHE 26 HB3 -0.02 -0.01 0.11 -0.04 3.06 3.10 2d9wA15 PHE 26 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.28 2d9wA15 PHE 26 HE2 -0.01 0.00 0.04 -0.04 7.38 7.37 2d9wA15 PHE 26 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 2d9wA15 GLY 27 H 0.11 0.11 0.08 -0.55 8.43 8.18 2d9wA15 GLY 27 HA2 0.03 -0.02 0.37 -0.51 4.01 3.88 2d9wA15 GLY 27 HA3 0.03 0.22 0.97 -0.51 4.01 4.72 2d9wA15 LYS 28 H -0.05 0.62 0.02 -0.55 8.42 8.45 2d9wA15 LYS 28 HA -0.16 0.02 0.15 -0.75 4.32 3.57 2d9wA15 LYS 28 HB2 -0.06 0.13 -0.15 -0.04 1.87 1.75 2d9wA15 LYS 28 HB3 -0.12 -0.06 0.18 -0.04 1.79 1.75 2d9wA15 LYS 28 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.28 2d9wA15 LYS 28 HG3 -0.07 0.04 -0.11 -0.04 1.46 1.29 2d9wA15 LYS 28 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.53 2d9wA15 LYS 28 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 2d9wA15 LYS 28 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.83 2d9wA15 LYS 28 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.88 2d9wA15 LYS 29 H -0.12 0.14 -0.12 -0.55 8.42 7.77 2d9wA15 LYS 29 HA -0.16 0.20 0.88 -0.75 4.32 4.49 2d9wA15 LYS 29 HB2 -0.03 0.11 -0.20 -0.04 1.87 1.71 2d9wA15 LYS 29 HB3 -0.02 -0.02 -0.11 -0.04 1.79 1.60 2d9wA15 LYS 29 HG2 0.03 -0.00 0.07 -0.04 1.46 1.51 2d9wA15 LYS 29 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 2d9wA15 LYS 29 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 2d9wA15 LYS 29 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2d9wA15 LYS 29 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 2d9wA15 LYS 29 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2d9wA15 TRP 30 H 0.07 0.17 0.08 -0.55 7.97 7.74 2d9wA15 TRP 30 HA -0.01 0.07 0.46 -0.75 4.62 4.39 2d9wA15 TRP 30 HB2 -0.13 0.03 0.08 -0.04 3.23 3.16 2d9wA15 TRP 30 HB3 -0.15 -0.01 -0.14 -0.04 3.23 2.89 2d9wA15 TRP 30 HD1 -0.09 0.08 -0.12 -0.04 7.22 7.05 2d9wA15 TRP 30 HE1 -0.05 -0.05 -0.50 -0.04 10.20 9.56 2d9wA15 TRP 30 HE3 0.06 -0.04 -0.43 -0.04 7.59 7.14 2d9wA15 TRP 30 HZ2 -0.06 -0.15 -0.09 -0.04 7.44 7.10 2d9wA15 TRP 30 HZ3 -0.03 0.04 0.04 -0.04 7.13 7.14 2d9wA15 TRP 30 HH2 -0.11 0.13 -0.26 -0.04 7.19 6.91 2d9wA15 ARG 31 H 0.33 0.34 0.17 -0.55 8.46 8.75 2d9wA15 ARG 31 HA -0.05 0.15 0.99 -0.75 4.34 4.67 2d9wA15 ARG 31 HB2 0.31 0.14 0.21 -0.04 1.90 2.52 2d9wA15 ARG 31 HB3 -0.25 0.06 0.01 -0.04 1.80 1.57 2d9wA15 ARG 31 HG2 0.07 -0.00 -0.36 -0.04 1.67 1.33 2d9wA15 ARG 31 HG3 0.18 -0.00 -0.02 -0.04 1.67 1.78 2d9wA15 ARG 31 HD2 0.13 -0.01 0.01 -0.04 3.22 3.31 2d9wA15 ARG 31 HD3 -0.07 -0.01 0.08 -0.04 3.22 3.18 2d9wA15 ARG 32 H -0.26 0.15 0.16 -0.55 8.46 7.96 2d9wA15 ARG 32 HA 0.04 0.24 0.75 -0.75 4.34 4.61 2d9wA15 ARG 32 HB2 0.19 -0.01 -0.01 -0.04 1.90 2.04 2d9wA15 ARG 32 HB3 -0.13 0.00 0.09 -0.04 1.80 1.71 2d9wA15 ARG 32 HG2 -0.07 0.00 -0.14 -0.04 1.67 1.42 2d9wA15 ARG 32 HG3 0.03 -0.01 -0.11 -0.04 1.67 1.54 2d9wA15 ARG 32 HD2 -0.14 0.01 -0.05 -0.04 3.22 3.00 2d9wA15 ARG 32 HD3 -0.17 0.02 -0.06 -0.04 3.22 2.97 2d9wA15 PHE 33 H 0.01 0.41 0.23 -0.55 8.34 8.44 2d9wA15 PHE 33 HA 0.04 0.24 0.80 -0.75 4.62 4.94 2d9wA15 PHE 33 HB2 0.02 -0.04 0.07 -0.04 3.15 3.16 2d9wA15 PHE 33 HB3 0.02 -0.05 0.02 -0.04 3.06 3.01 2d9wA15 PHE 33 HD2 0.04 0.05 -0.06 -0.04 7.28 7.27 2d9wA15 PHE 33 HE2 0.04 -0.05 -0.03 -0.04 7.38 7.31 2d9wA15 PHE 33 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.23 2d9wA15 GLY 34 H 0.15 0.24 0.15 -0.55 8.43 8.42 2d9wA15 GLY 34 HA2 0.30 -0.04 0.42 -0.51 4.01 4.18 2d9wA15 GLY 34 HA3 0.19 0.03 0.37 -0.51 4.01 4.08 2d9wA15 ALA 35 H 0.10 0.16 0.50 -0.55 8.40 8.61 2d9wA15 ALA 35 HA 0.04 0.45 1.10 -0.75 4.34 5.16 2d9wA15 ALA 35 HB3 -0.11 -0.03 0.18 -0.04 1.41 1.41 2d9wA15 SER 36 H 0.00 0.35 0.32 -0.55 8.46 8.59 2d9wA15 SER 36 HA -0.07 0.17 1.08 -0.75 4.49 4.92 2d9wA15 SER 36 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.84 2d9wA15 SER 36 HB3 -0.34 -0.04 0.06 -0.04 3.93 3.56 2d9wA15 LEU 37 H -0.15 0.43 0.23 -0.55 8.37 8.33 2d9wA15 LEU 37 HA -0.04 0.17 0.95 -0.75 4.35 4.68 2d9wA15 LEU 37 HB2 0.31 0.02 0.02 -0.04 1.64 1.95 2d9wA15 LEU 37 HB3 -0.05 -0.15 0.21 -0.04 1.64 1.61 2d9wA15 LEU 37 HG 0.03 0.02 -0.25 -0.04 1.64 1.39 2d9wA15 LEU 37 HD13 0.17 0.00 -0.06 -0.04 0.93 1.00 2d9wA15 LEU 37 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 2d9wA15 TYR 38 H 0.01 0.37 0.25 -0.55 8.29 8.37 2d9wA15 TYR 38 HA 0.02 0.13 0.91 -0.75 4.56 4.87 2d9wA15 TYR 38 HB2 0.03 0.01 0.11 -0.04 3.06 3.17 2d9wA15 TYR 38 HB3 0.02 -0.00 0.03 -0.04 2.98 2.99 2d9wA15 TYR 38 HD2 0.02 0.13 -0.01 -0.04 7.15 7.25 2d9wA15 TYR 38 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.77 2d9wA15 GLY 39 H 0.15 0.24 0.10 -0.55 8.43 8.38 2d9wA15 GLY 39 HA2 0.07 -0.01 0.14 -0.51 4.01 3.69 2d9wA15 GLY 39 HA3 0.07 0.15 0.91 -0.51 4.01 4.63 2d9wA15 GLY 40 H 0.04 0.16 0.09 -0.55 8.43 8.17 2d9wA15 GLY 40 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 2d9wA15 GLY 40 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 2d9wA15 SER 41 H 0.02 0.09 -0.17 -0.55 8.46 7.85 2d9wA15 SER 41 HA 0.01 0.21 0.69 -0.75 4.49 4.65 2d9wA15 SER 41 HB2 0.02 0.16 -0.36 -0.04 3.95 3.74 2d9wA15 SER 41 HB3 0.02 -0.05 -0.31 -0.04 3.93 3.55 2d9wA15 ASP 42 H 0.01 0.16 0.09 -0.55 8.40 8.11 2d9wA15 ASP 42 HA 0.01 0.10 0.39 -0.75 4.63 4.37 2d9wA15 ASP 42 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 2d9wA15 ASP 42 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 2d9wA15 CYS 43 H 0.01 0.07 -0.20 -0.55 8.50 7.83 2d9wA15 CYS 43 HA 0.01 0.23 0.90 -0.75 4.58 4.97 2d9wA15 CYS 43 HB2 0.01 -0.04 0.11 -0.04 2.97 3.01 2d9wA15 CYS 43 HB3 0.00 0.01 0.01 -0.04 2.97 2.95 2d9wA15 ALA 44 H 0.02 0.38 0.03 -0.55 8.40 8.28 2d9wA15 ALA 44 HA 0.01 0.10 0.46 -0.75 4.34 4.16 2d9wA15 ALA 44 HB3 0.03 0.02 -0.16 -0.04 1.41 1.26 2d9wA15 LEU 45 H 0.01 0.17 0.00 -0.55 8.37 8.01 2d9wA15 LEU 45 HA 0.02 0.22 0.85 -0.75 4.35 4.69 2d9wA15 LEU 45 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 2d9wA15 LEU 45 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 2d9wA15 LEU 45 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 2d9wA15 LEU 45 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 2d9wA15 LEU 45 HD23 0.00 0.00 -0.21 -0.04 0.89 0.65 2d9wA15 ALA 46 H 0.04 0.26 -0.03 -0.55 8.40 8.13 2d9wA15 ALA 46 HA 0.10 0.16 0.24 -0.75 4.34 4.09 2d9wA15 ALA 46 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 2d9wA15 ARG 47 H 0.16 0.22 0.29 -0.55 8.46 8.58 2d9wA15 ARG 47 HA 0.07 -0.18 0.79 -0.75 4.34 4.27 2d9wA15 ARG 47 HB2 0.07 -0.02 -0.14 -0.04 1.90 1.77 2d9wA15 ARG 47 HB3 0.05 0.11 -0.13 -0.04 1.80 1.79 2d9wA15 ARG 47 HG2 0.08 0.27 0.01 -0.04 1.67 1.98 2d9wA15 ARG 47 HG3 0.21 -0.08 0.00 -0.04 1.67 1.76 2d9wA15 ARG 47 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2d9wA15 ARG 47 HD3 0.04 -0.03 -0.14 -0.04 3.22 3.04 2d9wA15 LEU 48 H 0.06 0.52 0.20 -0.55 8.37 8.60 2d9wA15 LEU 48 HA 0.06 0.32 1.08 -0.75 4.35 5.06 2d9wA15 LEU 48 HB2 0.03 -0.05 0.14 -0.04 1.64 1.73 2d9wA15 LEU 48 HB3 0.01 -0.04 0.23 -0.04 1.64 1.79 2d9wA15 LEU 48 HG -0.04 0.09 -0.01 -0.04 1.64 1.63 2d9wA15 LEU 48 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 2d9wA15 LEU 48 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.69 2d9wA15 GLU 49 H 0.10 0.33 0.35 -0.55 8.60 8.83 2d9wA15 GLU 49 HA 0.05 0.10 0.87 -0.75 4.29 4.55 2d9wA15 GLU 49 HB2 0.10 0.03 0.05 -0.04 2.09 2.22 2d9wA15 GLU 49 HB3 0.20 -0.01 0.01 -0.04 1.99 2.15 2d9wA15 GLU 49 HG2 0.33 0.00 -0.03 -0.04 2.34 2.60 2d9wA15 GLU 49 HG3 0.20 -0.04 0.19 -0.04 2.34 2.65 2d9wA15 LEU 50 H 0.02 0.14 0.14 -0.55 8.37 8.13 2d9wA15 LEU 50 HA 0.06 0.30 0.85 -0.75 4.35 4.80 2d9wA15 LEU 50 HB2 -0.10 -0.06 0.15 -0.04 1.64 1.58 2d9wA15 LEU 50 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.51 2d9wA15 LEU 50 HG -0.04 -0.02 -0.32 -0.04 1.64 1.22 2d9wA15 LEU 50 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.61 2d9wA15 LEU 50 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81 2d9wA15 GLN 51 H 0.15 0.26 -0.01 -0.55 8.47 8.32 2d9wA15 GLN 51 HA 0.07 0.19 1.00 -0.75 4.36 4.86 2d9wA15 GLN 51 HB2 0.12 -0.05 0.11 -0.04 2.15 2.29 2d9wA15 GLN 51 HB3 0.10 0.05 0.02 -0.04 2.02 2.14 2d9wA15 GLN 51 HG2 0.07 0.06 -0.06 -0.04 2.40 2.43 2d9wA15 GLN 51 HG3 0.09 0.02 -0.25 -0.04 2.39 2.21 2d9wA15 GLN 51 HE21 0.06 0.04 0.00 -0.04 6.97 7.03 2d9wA15 GLN 51 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.67 2d9wA15 GLU 52 H 0.10 0.26 0.22 -0.55 8.60 8.64 2d9wA15 GLU 52 HA 0.29 0.17 0.92 -0.75 4.29 4.91 2d9wA15 GLU 52 HB2 0.37 -0.03 0.12 -0.04 2.09 2.50 2d9wA15 GLU 52 HB3 0.24 0.02 -0.13 -0.04 1.99 2.07 2d9wA15 GLU 52 HG2 0.06 0.04 0.07 -0.04 2.34 2.47 2d9wA15 GLU 52 HG3 0.10 0.02 -0.23 -0.04 2.34 2.18 2d9wA15 GLY 53 H 0.10 0.12 0.04 -0.55 8.43 8.14 2d9wA15 GLY 53 HA2 0.05 0.13 0.53 -0.51 4.01 4.22 2d9wA15 GLY 53 HA3 0.04 0.00 0.37 -0.51 4.01 3.91 2d9wA15 PRO 54 HA 0.02 0.05 0.44 -0.51 4.44 4.44 2d9wA15 PRO 54 HB2 0.03 -0.06 0.11 -0.04 2.28 2.32 2d9wA15 PRO 54 HB3 0.05 0.00 0.14 -0.04 2.02 2.17 2d9wA15 PRO 54 HG2 0.04 0.30 -0.01 -0.04 2.03 2.32 2d9wA15 PRO 54 HG3 0.06 -0.00 0.06 -0.04 2.03 2.11 2d9wA15 PRO 54 HD2 0.05 0.16 0.06 -0.04 3.68 3.91 2d9wA15 PRO 54 HD3 0.10 0.01 0.09 -0.04 3.65 3.81 2d9wA15 GLU 55 H 0.01 0.06 0.16 -0.55 8.60 8.28 2d9wA15 GLU 55 HA 0.01 0.13 0.46 -0.75 4.29 4.13 2d9wA15 GLU 55 HB2 0.01 -0.07 0.17 -0.04 2.09 2.15 2d9wA15 GLU 55 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2d9wA15 GLU 55 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 2d9wA15 GLU 55 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 2d9wA15 LYS 56 H 0.01 -0.03 -0.01 -0.55 8.42 7.84 2d9wA15 LYS 56 HA 0.01 0.22 0.71 -0.75 4.32 4.50 2d9wA15 LYS 56 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 2d9wA15 LYS 56 HB3 0.01 0.10 -0.07 -0.04 1.79 1.79 2d9wA15 LYS 56 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.28 2d9wA15 LYS 56 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 2d9wA15 LYS 56 HD2 0.01 0.07 0.04 -0.04 1.69 1.76 2d9wA15 LYS 56 HD3 0.01 0.05 -0.12 -0.04 1.68 1.57 2d9wA15 LYS 56 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 2d9wA15 LYS 56 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2d9wA15 PRO 57 HA 0.02 0.05 0.38 -0.51 4.44 4.37 2d9wA15 PRO 57 HB2 0.01 0.08 -0.09 -0.04 2.28 2.24 2d9wA15 PRO 57 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2d9wA15 PRO 57 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 2d9wA15 PRO 57 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2d9wA15 PRO 57 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 2d9wA15 PRO 57 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2d9wA15 ARG 58 H 0.02 0.14 0.15 -0.55 8.46 8.21 2d9wA15 ARG 58 HA 0.02 0.02 0.42 -0.75 4.34 4.04 2d9wA15 ARG 58 HB2 0.03 0.03 0.14 -0.04 1.90 2.06 2d9wA15 ARG 58 HB3 0.02 0.22 0.12 -0.04 1.80 2.11 2d9wA15 ARG 58 HG2 0.01 -0.17 0.04 -0.04 1.67 1.51 2d9wA15 ARG 58 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 2d9wA15 ARG 58 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 2d9wA15 ARG 58 HD3 0.01 0.08 0.04 -0.04 3.22 3.30 2d9wA15 ARG 59 H 0.01 0.11 0.15 -0.55 8.46 8.17 2d9wA15 ARG 59 HA 0.01 0.08 0.31 -0.75 4.34 3.98 2d9wA15 ARG 59 HB2 0.01 0.02 0.14 -0.04 1.90 2.03 2d9wA15 ARG 59 HB3 0.01 -0.06 0.07 -0.04 1.80 1.78 2d9wA15 ARG 59 HG2 0.00 -0.01 -0.14 -0.04 1.67 1.48 2d9wA15 ARG 59 HG3 0.00 0.02 0.06 -0.04 1.67 1.72 2d9wA15 ARG 59 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2d9wA15 ARG 59 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2d9wA15 CYS 60 H 0.01 -0.01 -0.44 -0.55 8.50 7.51 2d9wA15 CYS 60 HA 0.00 0.16 0.86 -0.75 4.58 4.85 2d9wA15 CYS 60 HB2 0.00 0.00 0.01 -0.04 2.97 2.95 2d9wA15 CYS 60 HB3 0.00 -0.10 -0.07 -0.04 2.97 2.76 2d9wA15 GLU 61 H 0.01 0.18 0.16 -0.55 8.60 8.39 2d9wA15 GLU 61 HA 0.01 0.22 0.69 -0.75 4.29 4.46 2d9wA15 GLU 61 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2d9wA15 GLU 61 HB3 0.01 0.07 0.06 -0.04 1.99 2.08 2d9wA15 GLU 61 HG2 0.01 0.01 -0.31 -0.04 2.34 2.00 2d9wA15 GLU 61 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2d9wA15 ALA 62 H 0.00 0.02 -0.21 -0.55 8.40 7.67 2d9wA15 ALA 62 HA 0.00 0.27 0.81 -0.75 4.34 4.67 2d9wA15 ALA 62 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2d9wA15 ALA 63 H 0.00 0.22 -0.56 -0.55 8.40 7.52 2d9wA15 ALA 63 HA -0.02 0.08 0.41 -0.75 4.34 4.06 2d9wA15 ALA 63 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2d9wA15 ARG 64 H -0.02 0.57 0.20 -0.55 8.46 8.67 2d9wA15 ARG 64 HA -0.03 0.21 0.89 -0.75 4.34 4.65 2d9wA15 ARG 64 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 2d9wA15 ARG 64 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.67 2d9wA15 ARG 64 HG2 0.01 0.09 -0.03 -0.04 1.67 1.70 2d9wA15 ARG 64 HG3 0.00 -0.05 -0.27 -0.04 1.67 1.32 2d9wA15 ARG 64 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 2d9wA15 ARG 64 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 2d9wA15 LYS 65 H -0.07 0.31 0.11 -0.55 8.42 8.23 2d9wA15 LYS 65 HA -0.06 0.18 0.94 -0.75 4.32 4.63 2d9wA15 LYS 65 HB2 -0.18 0.01 0.06 -0.04 1.87 1.71 2d9wA15 LYS 65 HB3 -0.14 -0.00 -0.05 -0.04 1.79 1.56 2d9wA15 LYS 65 HG2 -0.09 0.06 -0.09 -0.04 1.46 1.30 2d9wA15 LYS 65 HG3 -0.13 0.00 -0.31 -0.04 1.46 0.98 2d9wA15 LYS 65 HD2 -0.17 -0.01 -0.09 -0.04 1.69 1.38 2d9wA15 LYS 65 HD3 -0.11 -0.00 -0.09 -0.04 1.68 1.43 2d9wA15 LYS 65 HE2 -0.24 0.01 -0.11 -0.04 2.99 2.61 2d9wA15 LYS 65 HE3 -0.35 -0.00 -0.09 -0.04 2.99 2.50 2d9wA15 VAL 66 H -0.03 0.24 0.06 -0.55 8.24 7.96 2d9wA15 VAL 66 HA -0.00 0.29 1.14 -0.75 4.13 4.80 2d9wA15 VAL 66 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 2d9wA15 VAL 66 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 2d9wA15 VAL 66 HG23 0.05 0.01 -0.33 -0.04 0.95 0.64 2d9wA15 ILE 67 H -0.01 0.74 0.28 -0.55 8.25 8.72 2d9wA15 ILE 67 HA -0.01 0.12 0.91 -0.75 4.18 4.45 2d9wA15 ILE 67 HB -0.02 0.01 0.12 -0.04 1.89 1.96 2d9wA15 ILE 67 HG12 -0.12 -0.00 -0.12 -0.04 1.49 1.21 2d9wA15 ILE 67 HG13 -0.09 -0.05 -0.32 -0.04 1.21 0.71 2d9wA15 ILE 67 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 2d9wA15 ILE 67 HD13 -0.21 0.00 -0.10 -0.04 0.88 0.53 2d9wA15 ARG 68 H 0.01 0.21 0.16 -0.55 8.46 8.29 2d9wA15 ARG 68 HA 0.03 0.03 0.62 -0.75 4.34 4.26 2d9wA15 ARG 68 HB2 0.01 -0.01 0.23 -0.04 1.90 2.08 2d9wA15 ARG 68 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 2d9wA15 ARG 68 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 2d9wA15 ARG 68 HG3 0.02 0.05 0.03 -0.04 1.67 1.73 2d9wA15 ARG 68 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 2d9wA15 ARG 68 HD3 0.01 -0.04 0.15 -0.04 3.22 3.30 2d9wA15 LEU 69 H 0.04 0.24 0.26 -0.55 8.37 8.37 2d9wA15 LEU 69 HA 0.04 0.06 0.38 -0.75 4.35 4.08 2d9wA15 LEU 69 HB2 0.05 0.07 -0.02 -0.04 1.64 1.70 2d9wA15 LEU 69 HB3 0.06 0.06 0.11 -0.04 1.64 1.83 2d9wA15 LEU 69 HG 0.07 -0.09 -0.03 -0.04 1.64 1.55 2d9wA15 LEU 69 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 2d9wA15 LEU 69 HD23 0.07 0.02 0.03 -0.04 0.89 0.97 2d9wA15 SER 70 H 0.01 -0.06 -0.62 -0.55 8.46 7.25 2d9wA15 SER 70 HA -0.04 0.34 0.59 -0.75 4.49 4.62 2d9wA15 SER 70 HB2 0.00 -0.12 0.05 -0.04 3.95 3.84 2d9wA15 SER 70 HB3 -0.01 0.04 0.02 -0.04 3.93 3.93 2d9wA15 ASP 71 H -0.00 0.39 -0.15 -0.55 8.40 8.09 2d9wA15 ASP 71 HA -0.01 0.11 0.51 -0.75 4.63 4.48 2d9wA15 ASP 71 HB2 0.02 0.16 0.13 -0.04 2.71 2.98 2d9wA15 ASP 71 HB3 0.02 -0.22 0.14 -0.04 2.70 2.60 2d9wA15 CYS 72 H -0.03 0.13 -0.46 -0.55 8.50 7.60 2d9wA15 CYS 72 HA 0.01 0.12 0.51 -0.75 4.58 4.47 2d9wA15 CYS 72 HB2 -0.14 0.21 0.11 -0.04 2.97 3.12 2d9wA15 CYS 72 HB3 0.01 -0.09 -0.04 -0.04 2.97 2.80 2d9wA15 LEU 73 H -0.01 0.42 0.36 -0.55 8.37 8.59 2d9wA15 LEU 73 HA -0.10 0.15 0.49 -0.75 4.35 4.14 2d9wA15 LEU 73 HB2 0.00 -0.08 -0.09 -0.04 1.64 1.43 2d9wA15 LEU 73 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 2d9wA15 LEU 73 HG -0.02 0.12 -0.03 -0.04 1.64 1.67 2d9wA15 LEU 73 HD13 -0.00 -0.01 -0.27 -0.04 0.93 0.61 2d9wA15 LEU 73 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2d9wA15 ARG 74 H 0.03 0.21 0.03 -0.55 8.46 8.19 2d9wA15 ARG 74 HA 0.30 0.13 0.38 -0.75 4.34 4.39 2d9wA15 ARG 74 HB2 0.08 0.18 -0.33 -0.04 1.90 1.79 2d9wA15 ARG 74 HB3 0.08 -0.11 -0.12 -0.04 1.80 1.61 2d9wA15 ARG 74 HG2 0.08 -0.06 -0.03 -0.04 1.67 1.61 2d9wA15 ARG 74 HG3 0.18 0.05 0.06 -0.04 1.67 1.92 2d9wA15 ARG 74 HD2 0.19 -0.03 0.07 -0.04 3.22 3.41 2d9wA15 ARG 74 HD3 0.39 0.13 0.18 -0.04 3.22 3.88 2d9wA15 VAL 75 H 0.43 0.26 0.13 -0.55 8.24 8.51 2d9wA15 VAL 75 HA 0.26 0.06 0.70 -0.75 4.13 4.39 2d9wA15 VAL 75 HB 0.31 0.29 0.23 -0.04 2.12 2.90 2d9wA15 VAL 75 HG13 0.33 -0.02 -0.20 -0.04 0.97 1.04 2d9wA15 VAL 75 HG23 0.20 -0.01 -0.12 -0.04 0.95 0.99 2d9wA15 ALA 76 H 0.34 0.33 0.26 -0.55 8.40 8.78 2d9wA15 ALA 76 HA 0.13 0.20 0.62 -0.75 4.34 4.54 2d9wA15 ALA 76 HB3 0.08 0.02 -0.08 -0.04 1.41 1.40 2d9wA15 GLU 77 H 0.17 0.23 0.15 -0.55 8.60 8.61 2d9wA15 GLU 77 HA 0.23 0.11 1.09 -0.75 4.29 4.97 2d9wA15 GLU 77 HB2 0.10 -0.01 0.15 -0.04 2.09 2.30 2d9wA15 GLU 77 HB3 0.11 0.08 0.01 -0.04 1.99 2.15 2d9wA15 GLU 77 HG2 0.10 0.02 -0.09 -0.04 2.34 2.33 2d9wA15 GLU 77 HG3 0.11 -0.09 -0.32 -0.04 2.34 2.01 2d9wA15 ALA 78 H 0.16 0.39 0.43 -0.55 8.40 8.84 2d9wA15 ALA 78 HA 0.17 0.14 0.88 -0.75 4.34 4.78 2d9wA15 ALA 78 HB3 -0.03 -0.03 -0.07 -0.04 1.41 1.23 2d9wA15 GLY 79 H 0.06 0.16 0.03 -0.55 8.43 8.13 2d9wA15 GLY 79 HA2 0.03 -0.03 0.56 -0.51 4.01 4.06 2d9wA15 GLY 79 HA3 0.05 0.04 0.43 -0.51 4.01 4.01 2d9wA15 GLY 80 H 0.04 0.17 0.15 -0.55 8.43 8.24 2d9wA15 GLY 80 HA2 0.03 0.14 0.38 -0.51 4.01 4.04 2d9wA15 GLY 80 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 2d9wA15 GLU 81 H 0.05 -0.10 -0.66 -0.55 8.60 7.34 2d9wA15 GLU 81 HA 0.05 0.11 0.48 -0.75 4.29 4.18 2d9wA15 GLU 81 HB2 0.08 0.03 0.14 -0.04 2.09 2.29 2d9wA15 GLU 81 HB3 0.06 -0.00 0.06 -0.04 1.99 2.07 2d9wA15 GLU 81 HG2 0.08 -0.24 -0.01 -0.04 2.34 2.12 2d9wA15 GLU 81 HG3 0.11 0.03 0.11 -0.04 2.34 2.56 2d9wA15 ALA 82 H 0.05 0.84 0.02 -0.55 8.40 8.77 2d9wA15 ALA 82 HA 0.08 0.01 0.45 -0.75 4.34 4.13 2d9wA15 ALA 82 HB3 0.09 -0.02 -0.17 -0.04 1.41 1.26 2d9wA15 SER 83 H 0.22 0.10 0.09 -0.55 8.46 8.33 2d9wA15 SER 83 HA 0.14 0.12 0.41 -0.75 4.49 4.40 2d9wA15 SER 83 HB2 0.22 -0.08 0.04 -0.04 3.95 4.09 2d9wA15 SER 83 HB3 0.25 0.02 -0.02 -0.04 3.93 4.14 2d9wA15 SER 84 H 0.36 -0.12 -0.41 -0.55 8.46 7.74 2d9wA15 SER 84 HA -0.37 -0.04 0.19 -0.75 4.49 3.51 2d9wA15 SER 84 HB2 -0.07 0.11 -0.27 -0.04 3.95 3.67 2d9wA15 SER 84 HB3 -0.30 -0.03 -0.14 -0.04 3.93 3.41 2d9wA15 PRO 85 HA -0.02 0.14 0.41 -0.51 4.44 4.47 2d9wA15 PRO 85 HB2 -0.06 0.04 0.11 -0.04 2.28 2.33 2d9wA15 PRO 85 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 2d9wA15 PRO 85 HG2 -0.15 0.04 -0.15 -0.04 2.03 1.73 2d9wA15 PRO 85 HG3 -0.23 0.02 -0.01 -0.04 2.03 1.77 2d9wA15 PRO 85 HD2 -0.37 -0.01 0.03 -0.04 3.68 3.28 2d9wA15 PRO 85 HD3 -0.36 0.11 0.07 -0.04 3.65 3.44 2d9wA15 ARG 86 H -0.02 0.09 0.13 -0.55 8.46 8.11 2d9wA15 ARG 86 HA -0.01 0.14 0.64 -0.75 4.34 4.35 2d9wA15 ARG 86 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2d9wA15 ARG 86 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 2d9wA15 ARG 86 HG2 0.00 0.02 0.02 -0.04 1.67 1.66 2d9wA15 ARG 86 HG3 0.00 -0.14 0.12 -0.04 1.67 1.61 2d9wA15 ARG 86 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 2d9wA15 ARG 86 HD3 0.01 0.04 0.06 -0.04 3.22 3.29 2d9wA15 ASP 87 H 0.00 0.16 0.18 -0.55 8.40 8.20 2d9wA15 ASP 87 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2d9wA15 ASP 87 HB2 0.00 -0.05 -0.31 -0.04 2.71 2.31 2d9wA15 ASP 87 HB3 0.00 0.13 0.31 -0.04 2.70 3.09 2d9wA15 THR 88 H -0.00 0.21 -0.07 -0.55 8.28 7.87 2d9wA15 THR 88 HA 0.02 -0.22 0.81 -0.75 4.39 4.24 2d9wA15 THR 88 HB -0.04 0.01 -0.07 -0.04 4.32 4.18 2d9wA15 THR 88 HG23 -0.00 0.08 -0.23 -0.04 1.22 1.03 2d9wA15 SER 89 H 0.02 0.58 0.32 -0.55 8.46 8.83 2d9wA15 SER 89 HA 0.01 0.07 0.70 -0.75 4.49 4.52 2d9wA15 SER 89 HB2 0.04 -0.10 -0.21 -0.04 3.95 3.64 2d9wA15 SER 89 HB3 0.07 -0.05 -0.03 -0.04 3.93 3.88 2d9wA15 ALA 90 H 0.00 0.15 -0.11 -0.55 8.40 7.90 2d9wA15 ALA 90 HA -0.04 -0.02 0.99 -0.75 4.34 4.52 2d9wA15 ALA 90 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 2d9wA15 PHE 91 H -0.35 0.46 0.30 -0.55 8.34 8.21 2d9wA15 PHE 91 HA 0.03 -0.05 1.08 -0.75 4.62 4.93 2d9wA15 PHE 91 HB2 0.08 0.19 0.21 -0.04 3.15 3.58 2d9wA15 PHE 91 HB3 0.03 -0.06 -0.02 -0.04 3.06 2.98 2d9wA15 PHE 91 HD2 -0.01 0.11 -0.15 -0.04 7.28 7.19 2d9wA15 PHE 91 HE2 -0.15 0.00 -0.22 -0.04 7.38 6.97 2d9wA15 PHE 91 HZ -0.23 0.01 -0.12 -0.04 7.32 6.94 2d9wA15 PHE 92 H 0.39 0.65 0.25 -0.55 8.34 9.07 2d9wA15 PHE 92 HA 0.02 0.19 0.81 -0.75 4.62 4.89 2d9wA15 PHE 92 HB2 0.11 -0.13 0.11 -0.04 3.15 3.20 2d9wA15 PHE 92 HB3 0.09 0.06 -0.03 -0.04 3.06 3.14 2d9wA15 PHE 92 HD2 0.05 -0.04 -0.21 -0.04 7.28 7.04 2d9wA15 PHE 92 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 2d9wA15 PHE 92 HZ 0.03 0.03 -0.06 -0.04 7.32 7.27 2d9wA15 LEU 93 H 0.25 0.31 0.23 -0.55 8.37 8.61 2d9wA15 LEU 93 HA 0.26 0.11 0.75 -0.75 4.35 4.71 2d9wA15 LEU 93 HB2 0.26 -0.00 -0.29 -0.04 1.64 1.57 2d9wA15 LEU 93 HB3 0.21 -0.05 0.16 -0.04 1.64 1.93 2d9wA15 LEU 93 HG 0.25 0.04 0.02 -0.04 1.64 1.91 2d9wA15 LEU 93 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.98 2d9wA15 LEU 93 HD23 0.17 -0.01 -0.28 -0.04 0.89 0.73 2d9wA15 GLU 94 H 0.16 0.57 0.29 -0.55 8.60 9.07 2d9wA15 GLU 94 HA 0.08 0.10 1.05 -0.75 4.29 4.77 2d9wA15 GLU 94 HB2 0.08 -0.04 0.04 -0.04 2.09 2.13 2d9wA15 GLU 94 HB3 0.06 -0.05 0.16 -0.04 1.99 2.13 2d9wA15 GLU 94 HG2 0.02 0.11 -0.16 -0.04 2.34 2.26 2d9wA15 GLU 94 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 2d9wA15 THR 95 H 0.05 0.44 0.19 -0.55 8.28 8.42 2d9wA15 THR 95 HA 0.04 0.32 0.90 -0.75 4.39 4.90 2d9wA15 THR 95 HB 0.09 -0.07 0.08 -0.04 4.32 4.37 2d9wA15 THR 95 HG23 0.14 0.06 -0.32 -0.04 1.22 1.06 2d9wA15 LYS 96 H 0.03 0.28 0.18 -0.55 8.42 8.35 2d9wA15 LYS 96 HA 0.01 0.09 0.36 -0.75 4.32 4.02 2d9wA15 LYS 96 HB2 0.02 -0.07 0.11 -0.04 1.87 1.88 2d9wA15 LYS 96 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 2d9wA15 LYS 96 HG2 -0.00 0.05 0.10 -0.04 1.46 1.57 2d9wA15 LYS 96 HG3 0.00 0.02 0.17 -0.04 1.46 1.61 2d9wA15 LYS 96 HD2 -0.00 0.04 0.04 -0.04 1.69 1.73 2d9wA15 LYS 96 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 2d9wA15 LYS 96 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 2d9wA15 LYS 96 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 2d9wA15 GLU 97 H 0.06 -0.08 -0.44 -0.55 8.60 7.59 2d9wA15 GLU 97 HA 0.02 0.11 0.52 -0.75 4.29 4.18 2d9wA15 GLU 97 HB2 0.08 -0.02 0.06 -0.04 2.09 2.17 2d9wA15 GLU 97 HB3 0.17 -0.11 0.12 -0.04 1.99 2.13 2d9wA15 GLU 97 HG2 0.15 -0.02 -0.04 -0.04 2.34 2.38 2d9wA15 GLU 97 HG3 0.04 0.03 -0.23 -0.04 2.34 2.13 2d9wA15 ARG 98 H -0.03 0.09 0.08 -0.55 8.46 8.04 2d9wA15 ARG 98 HA -0.11 0.19 0.52 -0.75 4.34 4.18 2d9wA15 ARG 98 HB2 -0.22 -0.07 0.18 -0.04 1.90 1.75 2d9wA15 ARG 98 HB3 -0.13 0.12 -0.21 -0.04 1.80 1.54 2d9wA15 ARG 98 HG2 -0.33 -0.09 -0.16 -0.04 1.67 1.06 2d9wA15 ARG 98 HG3 -1.13 0.07 -0.42 -0.04 1.67 0.15 2d9wA15 ARG 98 HD2 -0.28 0.06 -0.01 -0.04 3.22 2.95 2d9wA15 ARG 98 HD3 -0.13 0.01 -0.04 -0.04 3.22 3.01 2d9wA15 LEU 99 H -0.20 0.15 0.17 -0.55 8.37 7.94 2d9wA15 LEU 99 HA -0.08 0.11 0.86 -0.75 4.35 4.50 2d9wA15 LEU 99 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 2d9wA15 LEU 99 HB3 -0.06 -0.02 0.15 -0.04 1.64 1.66 2d9wA15 LEU 99 HG 0.09 -0.01 -0.31 -0.04 1.64 1.37 2d9wA15 LEU 99 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 2d9wA15 LEU 99 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.90 2d9wA15 TYR 100 H 0.09 0.81 0.45 -0.55 8.29 9.08 2d9wA15 TYR 100 HA -0.01 0.13 0.99 -0.75 4.56 4.92 2d9wA15 TYR 100 HB2 0.02 0.07 0.14 -0.04 3.06 3.25 2d9wA15 TYR 100 HB3 -0.01 -0.04 -0.02 -0.04 2.98 2.88 2d9wA15 TYR 100 HD2 0.01 0.03 -0.03 -0.04 7.15 7.12 2d9wA15 TYR 100 HE2 -0.00 -0.06 -0.06 -0.04 6.85 6.69 2d9wA15 LEU 101 H 0.06 0.21 0.14 -0.55 8.37 8.23 2d9wA15 LEU 101 HA -0.18 0.25 1.07 -0.75 4.35 4.74 2d9wA15 LEU 101 HB2 -0.11 0.01 -0.03 -0.04 1.64 1.46 2d9wA15 LEU 101 HB3 -0.06 -0.03 0.20 -0.04 1.64 1.71 2d9wA15 LEU 101 HG 0.08 -0.05 -0.19 -0.04 1.64 1.44 2d9wA15 LEU 101 HD13 -0.52 0.02 -0.09 -0.04 0.93 0.30 2d9wA15 LEU 101 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.77 2d9wA15 LEU 102 H -0.45 0.33 0.17 -0.55 8.37 7.86 2d9wA15 LEU 102 HA 0.28 0.09 1.02 -0.75 4.35 4.99 2d9wA15 LEU 102 HB2 -0.92 -0.04 0.05 -0.04 1.64 0.70 2d9wA15 LEU 102 HB3 -0.14 0.10 0.15 -0.04 1.64 1.72 2d9wA15 LEU 102 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 2d9wA15 LEU 102 HD13 -0.03 -0.03 -0.18 -0.04 0.93 0.65 2d9wA15 LEU 102 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.70 2d9wA15 ALA 103 H -0.13 0.50 0.30 -0.55 8.40 8.53 2d9wA15 ALA 103 HA -0.25 0.09 1.01 -0.75 4.34 4.45 2d9wA15 ALA 103 HB3 -1.08 -0.00 -0.05 -0.04 1.41 0.23 2d9wA15 ALA 104 H 0.02 0.54 0.29 -0.55 8.40 8.71 2d9wA15 ALA 104 HA -0.05 0.23 0.91 -0.75 4.34 4.68 2d9wA15 ALA 104 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.43 2d9wA15 PRO 105 HA 0.07 0.13 0.59 -0.51 4.44 4.73 2d9wA15 PRO 105 HB2 0.07 -0.08 0.16 -0.04 2.28 2.40 2d9wA15 PRO 105 HB3 0.10 0.16 0.18 -0.04 2.02 2.41 2d9wA15 PRO 105 HG2 0.13 -0.17 0.25 -0.04 2.03 2.19 2d9wA15 PRO 105 HG3 0.09 0.15 0.17 -0.04 2.03 2.40 2d9wA15 PRO 105 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 2d9wA15 PRO 105 HD3 0.01 0.28 0.25 -0.04 3.65 4.15 2d9wA15 ALA 106 H 0.04 0.20 0.32 -0.55 8.40 8.42 2d9wA15 ALA 106 HA 0.06 0.04 0.26 -0.75 4.34 3.95 2d9wA15 ALA 106 HB3 0.03 0.04 -0.07 -0.04 1.41 1.36 2d9wA15 ALA 107 H 0.04 -0.01 -0.74 -0.55 8.40 7.14 2d9wA15 ALA 107 HA 0.01 0.08 0.37 -0.75 4.34 4.04 2d9wA15 ALA 107 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2d9wA15 GLU 108 H 0.07 0.33 0.07 -0.55 8.60 8.52 2d9wA15 GLU 108 HA -0.11 0.18 0.73 -0.75 4.29 4.34 2d9wA15 GLU 108 HB2 0.31 -0.00 0.09 -0.04 2.09 2.45 2d9wA15 GLU 108 HB3 -0.24 -0.01 0.00 -0.04 1.99 1.70 2d9wA15 GLU 108 HG2 -0.09 0.06 -0.03 -0.04 2.34 2.24 2d9wA15 GLU 108 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 2d9wA15 ARG 109 H 0.19 0.60 -0.10 -0.55 8.46 8.59 2d9wA15 ARG 109 HA 0.28 -0.04 0.22 -0.75 4.34 4.05 2d9wA15 ARG 109 HB2 0.14 -0.01 -0.46 -0.04 1.90 1.53 2d9wA15 ARG 109 HB3 0.10 -0.00 -0.15 -0.04 1.80 1.71 2d9wA15 ARG 109 HG2 0.14 -0.10 -0.12 -0.04 1.67 1.54 2d9wA15 ARG 109 HG3 0.16 0.19 -0.25 -0.04 1.67 1.73 2d9wA15 ARG 109 HD2 0.09 -0.04 -0.57 -0.04 3.22 2.67 2d9wA15 ARG 109 HD3 0.13 0.04 -0.21 -0.04 3.22 3.14 2d9wA15 GLY 110 H 0.05 0.36 -0.41 -0.55 8.43 7.89 2d9wA15 GLY 110 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 2d9wA15 GLY 110 HA3 0.01 0.10 0.21 -0.51 4.01 3.82 2d9wA15 ASP 111 H -0.06 0.39 -0.31 -0.55 8.40 7.88 2d9wA15 ASP 111 HA -0.08 0.07 0.57 -0.75 4.63 4.43 2d9wA15 ASP 111 HB2 -0.26 0.09 0.17 -0.04 2.71 2.68 2d9wA15 ASP 111 HB3 -0.28 -0.05 -0.02 -0.04 2.70 2.31 2d9wA15 TRP 112 H -0.05 0.65 -0.07 -0.55 7.97 7.95 2d9wA15 TRP 112 HA -0.14 -0.02 0.28 -0.75 4.62 3.99 2d9wA15 TRP 112 HB2 -0.22 0.08 0.09 -0.04 3.23 3.14 2d9wA15 TRP 112 HB3 -0.40 0.00 -0.06 -0.04 3.23 2.73 2d9wA15 TRP 112 HD1 -0.12 -0.12 -0.48 -0.04 7.22 6.45 2d9wA15 TRP 112 HE1 -0.14 -0.03 -0.14 -0.04 10.20 9.86 2d9wA15 TRP 112 HE3 -0.17 -0.07 -0.08 -0.04 7.59 7.24 2d9wA15 TRP 112 HZ2 -0.16 -0.05 -0.22 -0.04 7.44 6.97 2d9wA15 TRP 112 HZ3 -0.11 -0.02 -0.13 -0.04 7.13 6.83 2d9wA15 TRP 112 HH2 -0.13 0.09 -0.19 -0.04 7.19 6.92 2d9wA15 VAL 113 H 0.08 0.40 -0.04 -0.55 8.24 8.13 2d9wA15 VAL 113 HA 0.00 -0.02 0.25 -0.75 4.13 3.61 2d9wA15 VAL 113 HB 0.04 0.12 -0.07 -0.04 2.12 2.16 2d9wA15 VAL 113 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 2d9wA15 VAL 113 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 2d9wA15 GLN 114 H 0.01 0.20 -0.88 -0.55 8.47 7.25 2d9wA15 GLN 114 HA -0.02 0.02 0.40 -0.75 4.36 4.00 2d9wA15 GLN 114 HB2 -0.03 0.12 0.16 -0.04 2.15 2.37 2d9wA15 GLN 114 HB3 -0.05 0.08 0.21 -0.04 2.02 2.22 2d9wA15 GLN 114 HG2 -0.04 -0.03 0.00 -0.04 2.40 2.29 2d9wA15 GLN 114 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 2d9wA15 GLN 114 HE21 -0.04 0.00 0.02 -0.04 6.97 6.92 2d9wA15 GLN 114 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2d9wA15 ALA 115 H -0.03 0.71 0.19 -0.55 8.40 8.72 2d9wA15 ALA 115 HA -0.01 0.03 0.42 -0.75 4.34 4.02 2d9wA15 ALA 115 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2d9wA15 ILE 116 H 0.13 0.60 -0.03 -0.55 8.25 8.40 2d9wA15 ILE 116 HA 0.13 -0.04 0.32 -0.75 4.18 3.83 2d9wA15 ILE 116 HB 0.08 0.06 -0.10 -0.04 1.89 1.90 2d9wA15 ILE 116 HG12 0.16 -0.03 -0.05 -0.04 1.49 1.53 2d9wA15 ILE 116 HG13 0.36 0.04 -0.05 -0.04 1.21 1.52 2d9wA15 ILE 116 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 2d9wA15 ILE 116 HD13 -0.24 -0.02 -0.16 -0.04 0.88 0.42 2d9wA15 CYS 117 H 0.08 0.46 -0.46 -0.55 8.50 8.03 2d9wA15 CYS 117 HA 0.41 0.01 0.45 -0.75 4.58 4.69 2d9wA15 CYS 117 HB2 -0.03 -0.07 0.09 -0.04 2.97 2.91 2d9wA15 CYS 117 HB3 -0.07 0.16 0.14 -0.04 2.97 3.15 2d9wA15 LEU 118 H 0.05 0.43 -0.21 -0.55 8.37 8.09 2d9wA15 LEU 118 HA 0.03 0.01 0.39 -0.75 4.35 4.03 2d9wA15 LEU 118 HB2 0.02 0.07 0.31 -0.04 1.64 2.00 2d9wA15 LEU 118 HB3 0.02 -0.10 -0.02 -0.04 1.64 1.50 2d9wA15 LEU 118 HG -0.02 0.13 0.04 -0.04 1.64 1.75 2d9wA15 LEU 118 HD13 -0.02 -0.07 -0.25 -0.04 0.93 0.54 2d9wA15 LEU 118 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2d9wA15 LEU 119 H 0.10 0.46 -0.21 -0.55 8.37 8.17 2d9wA15 LEU 119 HA 0.07 0.15 0.73 -0.75 4.35 4.54 2d9wA15 LEU 119 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 2d9wA15 LEU 119 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.59 2d9wA15 LEU 119 HG 0.04 0.05 -0.11 -0.04 1.64 1.58 2d9wA15 LEU 119 HD13 0.04 -0.07 -0.05 -0.04 0.93 0.81 2d9wA15 LEU 119 HD23 0.04 -0.03 0.05 -0.04 0.89 0.90 2d9wA15 ALA 120 H 0.15 0.43 0.13 -0.55 8.40 8.56 2d9wA15 ALA 120 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 2d9wA15 ALA 120 HB3 0.14 -0.06 0.17 -0.04 1.41 1.63 2d9wA15 PHE 121 H 0.42 0.20 -0.89 -0.55 8.34 7.51 2d9wA15 PHE 121 HA 0.03 0.18 0.78 -0.75 4.62 4.85 2d9wA15 PHE 121 HB2 0.02 0.22 0.12 -0.04 3.15 3.47 2d9wA15 PHE 121 HB3 0.02 -0.10 0.17 -0.04 3.06 3.11 2d9wA15 PHE 121 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 2d9wA15 PHE 121 HE2 0.04 -0.05 -0.05 -0.04 7.38 7.28 2d9wA15 PHE 121 HZ 0.06 -0.38 -0.02 -0.04 7.32 6.94 2d9wA15 SER 122 H 0.07 0.48 -0.35 -0.55 8.46 8.11 2d9wA15 SER 122 HA 0.07 0.08 0.86 -0.75 4.49 4.75 2d9wA15 SER 122 HB2 0.05 0.10 0.25 -0.04 3.95 4.30 2d9wA15 SER 122 HB3 0.04 -0.13 0.06 -0.04 3.93 3.87 2d9wA15 GLY 123 H 0.05 0.23 0.05 -0.55 8.43 8.21 2d9wA15 GLY 123 HA2 0.02 0.22 0.90 -0.51 4.01 4.64 2d9wA15 GLY 123 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 2d9wA15 PRO 124 HA 0.02 0.07 0.39 -0.51 4.44 4.41 2d9wA15 PRO 124 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 2d9wA15 PRO 124 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 2d9wA15 PRO 124 HG2 0.01 0.00 -0.00 -0.04 2.03 2.00 2d9wA15 PRO 124 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 2d9wA15 PRO 124 HD2 0.01 0.17 0.24 -0.04 3.68 4.07 2d9wA15 PRO 124 HD3 0.02 0.17 -0.31 -0.04 3.65 3.49 2d9wA15 SER 125 H 0.01 0.12 -0.71 -0.55 8.46 7.33 2d9wA15 SER 125 HA 0.01 0.14 0.90 -0.75 4.49 4.79 2d9wA15 SER 125 HB2 0.01 0.01 -0.12 -0.04 3.95 3.81 2d9wA15 SER 125 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2d9wA15 SER 126 H 0.01 0.19 -0.02 -0.55 8.46 8.09 2d9wA15 SER 126 HA 0.01 0.10 0.32 -0.75 4.49 4.17 2d9wA15 SER 126 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2d9wA15 SER 126 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2d9wA15 GLY 127 H 0.01 0.03 -0.36 -0.55 8.43 7.56 2d9wA15 GLY 127 HA2 0.01 0.04 0.08 -0.51 4.01 3.62 2d9wA15 GLY 127 HA3 0.01 0.29 0.76 -0.51 4.01 4.56