============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 9 0.840 -4.848 -9.798 -7.482 -99.200 -91.000 TYR 12 0.840 3.278 -7.995 -8.226 -99.200 -91.000 TYR 14 0.840 1.067 -17.097 -6.872 -99.200 -91.000 PHE 40 1.000 0.214 6.354 -3.755 -99.200 -91.000 TRP 62 1.040 6.475 -10.320 0.991 -99.200 -91.000 TRP6 62 1.020 4.869 -8.784 0.108 -99.200 -91.000 PHE 73 1.000 4.078 -2.059 2.540 -99.200 -91.000 TRP 79 1.040 -0.230 4.949 -8.412 -99.200 -91.000 TRP6 79 1.020 1.982 5.880 -8.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh6A17 GLY 1 HA2 -0.01 -0.11 0.15 -0.51 4.01 3.52 1wh6A17 GLY 1 HA3 -0.01 0.02 0.14 -0.51 4.01 3.65 1wh6A17 SER 2 H -0.01 0.01 -0.06 -0.55 8.46 7.85 1wh6A17 SER 2 HA -0.01 0.10 0.40 -0.75 4.49 4.23 1wh6A17 SER 2 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.90 1wh6A17 SER 2 HB3 -0.01 0.17 0.12 -0.04 3.93 4.18 1wh6A17 SER 3 H -0.01 0.05 0.09 -0.55 8.46 8.05 1wh6A17 SER 3 HA -0.00 0.21 0.89 -0.75 4.49 4.83 1wh6A17 SER 3 HB2 -0.00 0.09 0.09 -0.04 3.95 4.08 1wh6A17 SER 3 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.92 1wh6A17 GLY 4 H -0.00 0.07 0.16 -0.55 8.43 8.11 1wh6A17 GLY 4 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 1wh6A17 GLY 4 HA3 -0.00 0.22 0.76 -0.51 4.01 4.47 1wh6A17 SER 5 H 0.00 0.34 0.23 -0.55 8.46 8.48 1wh6A17 SER 5 HA 0.00 0.09 0.35 -0.75 4.49 4.17 1wh6A17 SER 5 HB2 0.01 -0.05 0.22 -0.04 3.95 4.08 1wh6A17 SER 5 HB3 0.00 0.12 0.11 -0.04 3.93 4.12 1wh6A17 SER 6 H 0.00 0.16 0.18 -0.55 8.46 8.25 1wh6A17 SER 6 HA 0.00 0.22 0.82 -0.75 4.49 4.78 1wh6A17 SER 6 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 1wh6A17 SER 6 HB3 -0.01 0.07 -0.05 -0.04 3.93 3.90 1wh6A17 GLY 7 H -0.02 0.15 -0.01 -0.55 8.43 8.00 1wh6A17 GLY 7 HA2 -0.05 -0.02 0.45 -0.51 4.01 3.88 1wh6A17 GLY 7 HA3 0.10 0.15 0.37 -0.51 4.01 4.11 1wh6A17 GLN 8 H -0.52 0.23 0.20 -0.55 8.47 7.83 1wh6A17 GLN 8 HA -0.10 0.24 0.55 -0.75 4.36 4.29 1wh6A17 GLN 8 HB2 0.07 -0.03 0.18 -0.04 2.15 2.33 1wh6A17 GLN 8 HB3 -0.04 0.16 -0.10 -0.04 2.02 2.00 1wh6A17 GLN 8 HG2 -0.28 -0.07 -0.04 -0.04 2.40 1.97 1wh6A17 GLN 8 HG3 -0.50 -0.21 -0.16 -0.04 2.39 1.48 1wh6A17 GLN 8 HE21 -0.10 -0.06 -0.01 -0.04 6.97 6.76 1wh6A17 GLN 8 HE22 0.02 0.08 -0.01 -0.04 7.69 7.75 1wh6A17 TYR 9 H 0.16 0.24 0.13 -0.55 8.29 8.27 1wh6A17 TYR 9 HA 0.04 0.11 0.23 -0.75 4.56 4.18 1wh6A17 TYR 9 HB2 0.04 0.07 -0.01 -0.04 3.06 3.13 1wh6A17 TYR 9 HB3 0.05 0.07 0.09 -0.04 2.98 3.15 1wh6A17 TYR 9 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 1wh6A17 TYR 9 HE2 -0.01 0.06 -0.01 -0.04 6.85 6.84 1wh6A17 GLU 10 H -1.59 0.10 -0.16 -0.55 8.60 6.41 1wh6A17 GLU 10 HA -0.56 0.10 0.29 -0.75 4.29 3.36 1wh6A17 GLU 10 HB2 -1.18 -0.00 0.08 -0.04 2.09 0.95 1wh6A17 GLU 10 HB3 -0.48 -0.02 0.04 -0.04 1.99 1.49 1wh6A17 GLU 10 HG2 -0.17 0.03 -0.00 -0.04 2.34 2.16 1wh6A17 GLU 10 HG3 -0.22 0.02 0.02 -0.04 2.34 2.12 1wh6A17 LEU 11 H -0.53 0.21 -0.14 -0.55 8.37 7.37 1wh6A17 LEU 11 HA -0.08 0.06 0.45 -0.75 4.35 4.03 1wh6A17 LEU 11 HB2 -0.20 -0.07 0.13 -0.04 1.64 1.45 1wh6A17 LEU 11 HB3 -0.49 0.07 0.16 -0.04 1.64 1.34 1wh6A17 LEU 11 HG 0.09 -0.00 0.07 -0.04 1.64 1.75 1wh6A17 LEU 11 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1wh6A17 LEU 11 HD23 0.16 0.01 -0.15 -0.04 0.89 0.86 1wh6A17 TYR 12 H -0.53 0.26 -0.20 -0.55 8.29 7.27 1wh6A17 TYR 12 HA -0.08 0.26 0.34 -0.75 4.56 4.33 1wh6A17 TYR 12 HB2 0.05 0.04 -0.04 -0.04 3.06 3.06 1wh6A17 TYR 12 HB3 -0.08 0.02 -0.00 -0.04 2.98 2.88 1wh6A17 TYR 12 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 1wh6A17 TYR 12 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 1wh6A17 MET 13 H -0.26 0.28 -0.47 -0.55 8.47 7.47 1wh6A17 MET 13 HA 0.15 -0.02 0.39 -0.75 4.52 4.28 1wh6A17 MET 13 HB2 -0.64 0.17 0.06 -0.04 2.15 1.70 1wh6A17 MET 13 HB3 -0.07 -0.07 0.00 -0.04 2.03 1.85 1wh6A17 MET 13 HG2 -0.13 0.11 -0.06 -0.04 2.63 2.52 1wh6A17 MET 13 HG3 -0.04 -0.07 -0.01 -0.04 2.56 2.39 1wh6A17 MET 13 HE3 0.25 -0.03 -0.12 -0.04 2.10 2.17 1wh6A17 TYR 14 H -0.47 0.32 -0.38 -0.55 8.29 7.21 1wh6A17 TYR 14 HA 0.09 0.05 0.61 -0.75 4.56 4.55 1wh6A17 TYR 14 HB2 0.04 0.00 0.21 -0.04 3.06 3.26 1wh6A17 TYR 14 HB3 0.04 -0.06 0.07 -0.04 2.98 2.98 1wh6A17 TYR 14 HD2 0.01 -0.00 0.03 -0.04 7.15 7.15 1wh6A17 TYR 14 HE2 -0.03 -0.09 -0.07 -0.04 6.85 6.63 1wh6A17 ARG 15 H 0.16 0.33 0.13 -0.55 8.46 8.53 1wh6A17 ARG 15 HA 0.07 0.02 0.56 -0.75 4.34 4.23 1wh6A17 ARG 15 HB2 0.11 -0.04 0.11 -0.04 1.90 2.04 1wh6A17 ARG 15 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 1wh6A17 ARG 15 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 1wh6A17 ARG 15 HG3 0.03 -0.03 0.00 -0.04 1.67 1.64 1wh6A17 ARG 15 HD2 -0.06 0.22 -0.08 -0.04 3.22 3.26 1wh6A17 ARG 15 HD3 -0.02 -0.08 0.04 -0.04 3.22 3.12 1wh6A17 GLU 16 H -0.06 0.04 0.17 -0.55 8.60 8.20 1wh6A17 GLU 16 HA -0.91 0.16 0.29 -0.75 4.29 3.08 1wh6A17 GLU 16 HB2 -0.29 -0.04 -0.04 -0.04 2.09 1.68 1wh6A17 GLU 16 HB3 -0.97 -0.08 0.14 -0.04 1.99 1.04 1wh6A17 GLU 16 HG2 0.18 -0.07 0.04 -0.04 2.34 2.45 1wh6A17 GLU 16 HG3 0.25 0.14 0.04 -0.04 2.34 2.73 1wh6A17 VAL 17 H -1.51 0.17 0.19 -0.55 8.24 6.53 1wh6A17 VAL 17 HA -0.41 0.20 0.78 -0.75 4.13 3.95 1wh6A17 VAL 17 HB -0.64 0.11 -0.12 -0.04 2.12 1.44 1wh6A17 VAL 17 HG13 -1.08 -0.01 -0.13 -0.04 0.97 -0.28 1wh6A17 VAL 17 HG23 -0.27 0.01 -0.16 -0.04 0.95 0.48 1wh6A17 ASP 18 H -0.21 0.23 0.07 -0.55 8.40 7.94 1wh6A17 ASP 18 HA -0.12 0.13 0.86 -0.75 4.63 4.75 1wh6A17 ASP 18 HB2 -0.10 0.11 0.13 -0.04 2.71 2.81 1wh6A17 ASP 18 HB3 -0.08 -0.04 0.21 -0.04 2.70 2.75 1wh6A17 THR 19 H -0.08 0.25 0.12 -0.55 8.28 8.02 1wh6A17 THR 19 HA -0.11 0.08 0.28 -0.75 4.39 3.89 1wh6A17 THR 19 HB -0.37 0.07 0.02 -0.04 4.32 4.00 1wh6A17 THR 19 HG23 -0.11 0.03 -0.02 -0.04 1.22 1.08 1wh6A17 LEU 20 H -0.03 -0.03 -0.34 -0.55 8.37 7.42 1wh6A17 LEU 20 HA 0.03 0.25 0.56 -0.75 4.35 4.43 1wh6A17 LEU 20 HB2 -0.01 -0.12 0.09 -0.04 1.64 1.56 1wh6A17 LEU 20 HB3 0.00 0.07 -0.03 -0.04 1.64 1.65 1wh6A17 LEU 20 HG 0.00 0.00 -0.01 -0.04 1.64 1.59 1wh6A17 LEU 20 HD13 0.02 0.04 0.00 -0.04 0.93 0.96 1wh6A17 LEU 20 HD23 -0.00 -0.00 -0.20 -0.04 0.89 0.65 1wh6A17 GLU 21 H -0.02 -0.00 -0.08 -0.55 8.60 7.96 1wh6A17 GLU 21 HA 0.00 0.08 0.36 -0.75 4.29 3.98 1wh6A17 GLU 21 HB2 -0.03 -0.09 0.14 -0.04 2.09 2.08 1wh6A17 GLU 21 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 1wh6A17 GLU 21 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1wh6A17 GLU 21 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1wh6A17 LEU 22 H -0.01 0.45 -0.33 -0.55 8.37 7.93 1wh6A17 LEU 22 HA 0.03 0.04 0.41 -0.75 4.35 4.08 1wh6A17 LEU 22 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.55 1wh6A17 LEU 22 HB3 0.06 0.09 0.05 -0.04 1.64 1.80 1wh6A17 LEU 22 HG 0.21 0.03 -0.30 -0.04 1.64 1.55 1wh6A17 LEU 22 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 1wh6A17 LEU 22 HD23 0.25 0.01 -0.06 -0.04 0.89 1.05 1wh6A17 THR 23 H 0.10 0.41 -0.14 -0.55 8.28 8.09 1wh6A17 THR 23 HA 0.11 -0.03 0.36 -0.75 4.39 4.08 1wh6A17 THR 23 HB 0.09 0.02 0.14 -0.04 4.32 4.53 1wh6A17 THR 23 HG23 0.23 0.08 0.08 -0.04 1.22 1.57 1wh6A17 ARG 24 H 0.04 0.41 -0.35 -0.55 8.46 8.01 1wh6A17 ARG 24 HA 0.02 0.02 0.47 -0.75 4.34 4.10 1wh6A17 ARG 24 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 1wh6A17 ARG 24 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1wh6A17 ARG 24 HG2 0.01 -0.03 0.01 -0.04 1.67 1.63 1wh6A17 ARG 24 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1wh6A17 ARG 24 HD2 0.01 0.05 -0.34 -0.04 3.22 2.91 1wh6A17 ARG 24 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.04 1wh6A17 GLN 25 H 0.04 0.60 0.02 -0.55 8.47 8.58 1wh6A17 GLN 25 HA 0.04 -0.01 0.41 -0.75 4.36 4.04 1wh6A17 GLN 25 HB2 0.05 0.08 0.15 -0.04 2.15 2.39 1wh6A17 GLN 25 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1wh6A17 GLN 25 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 1wh6A17 GLN 25 HG3 0.01 0.09 0.10 -0.04 2.39 2.55 1wh6A17 GLN 25 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1wh6A17 GLN 25 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1wh6A17 VAL 26 H 0.08 0.56 -0.22 -0.55 8.24 8.11 1wh6A17 VAL 26 HA 0.23 0.03 0.36 -0.75 4.13 4.00 1wh6A17 VAL 26 HB 0.05 0.09 0.16 -0.04 2.12 2.37 1wh6A17 VAL 26 HG13 -0.30 -0.03 -0.09 -0.04 0.97 0.51 1wh6A17 VAL 26 HG23 0.20 -0.01 -0.07 -0.04 0.95 1.04 1wh6A17 LYS 27 H 0.00 0.75 0.03 -0.55 8.42 8.64 1wh6A17 LYS 27 HA -0.07 -0.06 0.41 -0.75 4.32 3.84 1wh6A17 LYS 27 HB2 0.01 0.15 0.26 -0.04 1.87 2.24 1wh6A17 LYS 27 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.74 1wh6A17 LYS 27 HG2 -0.02 -0.13 0.07 -0.04 1.46 1.35 1wh6A17 LYS 27 HG3 0.00 0.11 0.15 -0.04 1.46 1.67 1wh6A17 LYS 27 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1wh6A17 LYS 27 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1wh6A17 LYS 27 HE2 0.03 0.01 -0.33 -0.04 2.99 2.66 1wh6A17 LYS 27 HE3 0.02 -0.09 -0.04 -0.04 2.99 2.84 1wh6A17 GLU 28 H 0.02 0.57 -0.06 -0.55 8.60 8.59 1wh6A17 GLU 28 HA 0.01 -0.02 0.31 -0.75 4.29 3.83 1wh6A17 GLU 28 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 1wh6A17 GLU 28 HB3 0.02 -0.01 0.04 -0.04 1.99 1.99 1wh6A17 GLU 28 HG2 0.01 -0.01 0.03 -0.04 2.34 2.34 1wh6A17 GLU 28 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1wh6A17 LYS 29 H 0.08 0.63 -0.11 -0.55 8.42 8.47 1wh6A17 LYS 29 HA 0.06 0.04 0.69 -0.75 4.32 4.35 1wh6A17 LYS 29 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 1wh6A17 LYS 29 HB3 0.32 0.03 0.07 -0.04 1.79 2.17 1wh6A17 LYS 29 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 1wh6A17 LYS 29 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 1wh6A17 LYS 29 HD2 -0.12 -0.05 0.05 -0.04 1.69 1.53 1wh6A17 LYS 29 HD3 -0.55 0.02 0.03 -0.04 1.68 1.14 1wh6A17 LYS 29 HE2 -0.25 -0.04 0.05 -0.04 2.99 2.70 1wh6A17 LYS 29 HE3 -0.12 -0.08 0.05 -0.04 2.99 2.81 1wh6A17 LEU 30 H 0.06 0.58 -0.09 -0.55 8.37 8.37 1wh6A17 LEU 30 HA 0.09 0.01 0.58 -0.75 4.35 4.28 1wh6A17 LEU 30 HB2 -0.15 0.13 0.19 -0.04 1.64 1.78 1wh6A17 LEU 30 HB3 -0.16 0.09 -0.03 -0.04 1.64 1.50 1wh6A17 LEU 30 HG -0.69 0.14 -0.00 -0.04 1.64 1.04 1wh6A17 LEU 30 HD13 -0.81 -0.06 -0.16 -0.04 0.93 -0.13 1wh6A17 LEU 30 HD23 -1.04 -0.03 -0.12 -0.04 0.89 -0.34 1wh6A17 ALA 31 H -0.00 0.66 0.02 -0.55 8.40 8.53 1wh6A17 ALA 31 HA 0.00 -0.03 0.27 -0.75 4.34 3.83 1wh6A17 ALA 31 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1wh6A17 LYS 32 H 0.02 0.55 -0.04 -0.55 8.42 8.39 1wh6A17 LYS 32 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 1wh6A17 LYS 32 HB2 0.01 0.03 0.21 -0.04 1.87 2.08 1wh6A17 LYS 32 HB3 0.02 0.07 0.18 -0.04 1.79 2.03 1wh6A17 LYS 32 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1wh6A17 LYS 32 HG3 0.00 -0.06 0.10 -0.04 1.46 1.47 1wh6A17 LYS 32 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1wh6A17 LYS 32 HD3 0.00 0.04 -0.04 -0.04 1.68 1.63 1wh6A17 LYS 32 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1wh6A17 LYS 32 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1wh6A17 ASN 33 H 0.05 0.33 -0.24 -0.55 8.53 8.12 1wh6A17 ASN 33 HA 0.03 0.10 0.48 -0.75 4.76 4.61 1wh6A17 ASN 33 HB2 0.09 0.08 0.12 -0.04 2.88 3.13 1wh6A17 ASN 33 HB3 0.06 -0.08 0.15 -0.04 2.79 2.87 1wh6A17 ASN 33 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1wh6A17 ASN 33 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1wh6A17 GLY 34 H 0.02 0.49 -0.62 -0.55 8.43 7.77 1wh6A17 GLY 34 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1wh6A17 GLY 34 HA3 0.02 -0.00 0.36 -0.51 4.01 3.87 1wh6A17 ILE 35 H 0.03 0.64 -0.18 -0.55 8.25 8.19 1wh6A17 ILE 35 HA 0.03 0.03 0.45 -0.75 4.18 3.93 1wh6A17 ILE 35 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 1wh6A17 ILE 35 HG12 0.09 0.00 -0.13 -0.04 1.49 1.41 1wh6A17 ILE 35 HG13 0.09 0.08 -0.21 -0.04 1.21 1.12 1wh6A17 ILE 35 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1wh6A17 ILE 35 HD13 0.26 -0.00 -0.04 -0.04 0.88 1.06 1wh6A17 CYS 36 H 0.02 0.17 0.16 -0.55 8.50 8.30 1wh6A17 CYS 36 HA -0.00 0.11 0.54 -0.75 4.58 4.47 1wh6A17 CYS 36 HB2 0.01 -0.04 0.18 -0.04 2.97 3.08 1wh6A17 CYS 36 HB3 0.01 -0.13 0.04 -0.04 2.97 2.85 1wh6A17 GLN 37 H -0.01 0.23 0.16 -0.55 8.47 8.31 1wh6A17 GLN 37 HA 0.03 0.12 0.28 -0.75 4.36 4.03 1wh6A17 GLN 37 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 1wh6A17 GLN 37 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 1wh6A17 GLN 37 HG2 -0.06 0.04 0.02 -0.04 2.40 2.36 1wh6A17 GLN 37 HG3 -0.06 0.09 0.07 -0.04 2.39 2.46 1wh6A17 GLN 37 HE21 -0.02 0.06 0.05 -0.04 6.97 7.01 1wh6A17 GLN 37 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 1wh6A17 ARG 38 H 0.01 0.11 -0.17 -0.55 8.46 7.86 1wh6A17 ARG 38 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1wh6A17 ARG 38 HB2 -0.00 0.04 0.07 -0.04 1.90 1.96 1wh6A17 ARG 38 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.78 1wh6A17 ARG 38 HG2 -0.03 -0.05 -0.01 -0.04 1.67 1.54 1wh6A17 ARG 38 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1wh6A17 ARG 38 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1wh6A17 ARG 38 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1wh6A17 ILE 39 H 0.01 0.16 -0.20 -0.55 8.25 7.67 1wh6A17 ILE 39 HA -0.02 0.04 0.38 -0.75 4.18 3.83 1wh6A17 ILE 39 HB 0.03 0.08 0.10 -0.04 1.89 2.05 1wh6A17 ILE 39 HG12 0.00 0.02 0.02 -0.04 1.49 1.49 1wh6A17 ILE 39 HG13 0.01 -0.11 0.06 -0.04 1.21 1.12 1wh6A17 ILE 39 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1wh6A17 ILE 39 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1wh6A17 PHE 40 H 0.10 0.53 -0.20 -0.55 8.34 8.21 1wh6A17 PHE 40 HA -0.15 0.06 0.33 -0.75 4.62 4.11 1wh6A17 PHE 40 HB2 -0.26 0.05 -0.04 -0.04 3.15 2.86 1wh6A17 PHE 40 HB3 -0.21 0.08 0.06 -0.04 3.06 2.95 1wh6A17 PHE 40 HD2 -0.52 0.05 -0.03 -0.04 7.28 6.74 1wh6A17 PHE 40 HE2 -0.88 0.02 -0.11 -0.04 7.38 6.37 1wh6A17 PHE 40 HZ -0.37 0.01 -0.09 -0.04 7.32 6.82 1wh6A17 GLY 41 H -0.08 0.69 -0.10 -0.55 8.43 8.39 1wh6A17 GLY 41 HA2 -0.69 -0.06 0.31 -0.51 4.01 3.06 1wh6A17 GLY 41 HA3 -0.24 0.06 0.29 -0.51 4.01 3.61 1wh6A17 GLU 42 H -0.13 0.59 -0.19 -0.55 8.60 8.33 1wh6A17 GLU 42 HA -0.11 0.17 0.48 -0.75 4.29 4.08 1wh6A17 GLU 42 HB2 -0.06 0.08 0.18 -0.04 2.09 2.25 1wh6A17 GLU 42 HB3 -0.06 -0.03 -0.01 -0.04 1.99 1.85 1wh6A17 GLU 42 HG2 -0.07 0.03 0.06 -0.04 2.34 2.33 1wh6A17 GLU 42 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.32 1wh6A17 LYS 43 H -0.13 0.65 -0.04 -0.55 8.42 8.35 1wh6A17 LYS 43 HA -0.06 0.11 0.59 -0.75 4.32 4.20 1wh6A17 LYS 43 HB2 -0.03 0.08 0.02 -0.04 1.87 1.89 1wh6A17 LYS 43 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1wh6A17 LYS 43 HG2 -0.03 0.00 -0.11 -0.04 1.46 1.28 1wh6A17 LYS 43 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.37 1wh6A17 LYS 43 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1wh6A17 LYS 43 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1wh6A17 LYS 43 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1wh6A17 LYS 43 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1wh6A17 VAL 44 H -0.25 0.49 0.08 -0.55 8.24 8.01 1wh6A17 VAL 44 HA -0.06 0.17 0.84 -0.75 4.13 4.33 1wh6A17 VAL 44 HB -0.63 0.02 0.10 -0.04 2.12 1.57 1wh6A17 VAL 44 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1wh6A17 VAL 44 HG23 0.09 0.00 -0.10 -0.04 0.95 0.90 1wh6A17 LEU 45 H -0.59 0.25 0.10 -0.55 8.37 7.58 1wh6A17 LEU 45 HA -0.21 0.05 0.38 -0.75 4.35 3.81 1wh6A17 LEU 45 HB2 -0.39 0.10 0.13 -0.04 1.64 1.44 1wh6A17 LEU 45 HB3 -0.27 -0.06 0.05 -0.04 1.64 1.32 1wh6A17 LEU 45 HG -1.34 -0.01 -0.10 -0.04 1.64 0.15 1wh6A17 LEU 45 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 1wh6A17 LEU 45 HD23 -0.17 0.03 -0.14 -0.04 0.89 0.57 1wh6A17 GLY 46 H -0.21 0.13 -0.37 -0.55 8.43 7.43 1wh6A17 GLY 46 HA2 -0.10 0.22 0.19 -0.51 4.01 3.80 1wh6A17 GLY 46 HA3 -0.09 0.03 0.33 -0.51 4.01 3.77 1wh6A17 LEU 47 H -0.15 0.49 0.06 -0.55 8.37 8.23 1wh6A17 LEU 47 HA -0.09 0.13 0.80 -0.75 4.35 4.44 1wh6A17 LEU 47 HB2 -0.15 -0.03 -0.18 -0.04 1.64 1.24 1wh6A17 LEU 47 HB3 -0.10 -0.08 -0.08 -0.04 1.64 1.34 1wh6A17 LEU 47 HG -0.15 0.15 -0.48 -0.04 1.64 1.12 1wh6A17 LEU 47 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.56 1wh6A17 LEU 47 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 1wh6A17 SER 48 H -0.06 0.16 0.11 -0.55 8.46 8.12 1wh6A17 SER 48 HA -0.05 0.09 0.51 -0.75 4.49 4.28 1wh6A17 SER 48 HB2 -0.05 -0.07 0.15 -0.04 3.95 3.94 1wh6A17 SER 48 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.82 1wh6A17 GLN 49 H -0.04 0.23 0.19 -0.55 8.47 8.30 1wh6A17 GLN 49 HA -0.05 0.11 0.38 -0.75 4.36 4.04 1wh6A17 GLN 49 HB2 -0.03 0.01 0.05 -0.04 2.15 2.13 1wh6A17 GLN 49 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1wh6A17 GLN 49 HG2 -0.03 -0.11 0.11 -0.04 2.40 2.33 1wh6A17 GLN 49 HG3 -0.02 0.04 -0.10 -0.04 2.39 2.27 1wh6A17 GLN 49 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.91 1wh6A17 GLN 49 HE22 -0.02 0.05 0.01 -0.04 7.69 7.68 1wh6A17 GLY 50 H -0.03 0.05 -0.28 -0.55 8.43 7.62 1wh6A17 GLY 50 HA2 -0.02 0.11 0.40 -0.51 4.01 3.98 1wh6A17 GLY 50 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1wh6A17 SER 51 H -0.04 0.05 -0.16 -0.55 8.46 7.77 1wh6A17 SER 51 HA -0.03 0.08 0.40 -0.75 4.49 4.19 1wh6A17 SER 51 HB2 -0.06 0.05 0.10 -0.04 3.95 4.00 1wh6A17 SER 51 HB3 -0.06 0.05 -0.05 -0.04 3.93 3.83 1wh6A17 VAL 52 H -0.07 0.55 -0.20 -0.55 8.24 7.98 1wh6A17 VAL 52 HA -0.09 0.03 0.18 -0.75 4.13 3.50 1wh6A17 VAL 52 HB -0.10 0.12 -0.09 -0.04 2.12 2.01 1wh6A17 VAL 52 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1wh6A17 VAL 52 HG23 -0.17 -0.01 -0.03 -0.04 0.95 0.70 1wh6A17 SER 53 H -0.03 0.44 -0.32 -0.55 8.46 8.01 1wh6A17 SER 53 HA -0.00 -0.01 0.37 -0.75 4.49 4.10 1wh6A17 SER 53 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1wh6A17 SER 53 HB3 -0.01 0.15 0.17 -0.04 3.93 4.19 1wh6A17 ASP 54 H -0.01 0.38 -0.14 -0.55 8.40 8.09 1wh6A17 ASP 54 HA 0.01 -0.00 0.29 -0.75 4.63 4.18 1wh6A17 ASP 54 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1wh6A17 ASP 54 HB3 0.00 0.09 0.13 -0.04 2.70 2.88 1wh6A17 MET 55 H -0.01 0.49 -0.24 -0.55 8.47 8.16 1wh6A17 MET 55 HA 0.08 0.04 0.23 -0.75 4.52 4.12 1wh6A17 MET 55 HB2 -0.07 0.11 0.00 -0.04 2.15 2.15 1wh6A17 MET 55 HB3 -0.07 0.04 0.03 -0.04 2.03 2.00 1wh6A17 MET 55 HG2 -0.36 -0.05 -0.08 -0.04 2.63 2.10 1wh6A17 MET 55 HG3 -0.20 -0.02 -0.08 -0.04 2.56 2.23 1wh6A17 MET 55 HE3 -0.10 0.00 -0.08 -0.04 2.10 1.88 1wh6A17 LEU 56 H 0.02 0.54 -0.05 -0.55 8.37 8.34 1wh6A17 LEU 56 HA 0.08 0.00 0.50 -0.75 4.35 4.18 1wh6A17 LEU 56 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1wh6A17 LEU 56 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 1wh6A17 LEU 56 HG 0.04 0.12 0.04 -0.04 1.64 1.80 1wh6A17 LEU 56 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1wh6A17 LEU 56 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1wh6A17 SER 57 H 0.03 0.41 -0.31 -0.55 8.46 8.04 1wh6A17 SER 57 HA 0.03 -0.01 0.55 -0.75 4.49 4.30 1wh6A17 SER 57 HB2 0.02 0.09 0.16 -0.04 3.95 4.18 1wh6A17 SER 57 HB3 0.02 -0.07 -0.00 -0.04 3.93 3.83 1wh6A17 ARG 58 H 0.05 0.62 -0.11 -0.55 8.46 8.48 1wh6A17 ARG 58 HA 0.05 0.10 0.73 -0.75 4.34 4.46 1wh6A17 ARG 58 HB2 0.04 -0.03 0.06 -0.04 1.90 1.92 1wh6A17 ARG 58 HB3 0.03 -0.01 -0.14 -0.04 1.80 1.64 1wh6A17 ARG 58 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 1wh6A17 ARG 58 HG3 0.04 0.08 0.12 -0.04 1.67 1.86 1wh6A17 ARG 58 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1wh6A17 ARG 58 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 1wh6A17 PRO 59 HA 0.25 0.03 0.57 -0.51 4.44 4.79 1wh6A17 PRO 59 HB2 0.01 -0.05 -0.08 -0.04 2.28 2.11 1wh6A17 PRO 59 HB3 0.37 0.07 0.11 -0.04 2.02 2.54 1wh6A17 PRO 59 HG2 0.05 -0.16 -0.14 -0.04 2.03 1.74 1wh6A17 PRO 59 HG3 0.11 0.07 0.07 -0.04 2.03 2.24 1wh6A17 PRO 59 HD2 0.06 0.04 0.09 -0.04 3.68 3.83 1wh6A17 PRO 59 HD3 0.10 0.28 -0.11 -0.04 3.65 3.88 1wh6A17 LYS 60 H 0.07 0.09 0.13 -0.55 8.42 8.16 1wh6A17 LYS 60 HA 0.02 0.19 0.72 -0.75 4.32 4.50 1wh6A17 LYS 60 HB2 0.03 -0.02 -0.02 -0.04 1.87 1.81 1wh6A17 LYS 60 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1wh6A17 LYS 60 HG2 0.05 0.10 -0.16 -0.04 1.46 1.41 1wh6A17 LYS 60 HG3 0.08 -0.02 -0.01 -0.04 1.46 1.47 1wh6A17 LYS 60 HD2 0.02 0.03 -0.00 -0.04 1.69 1.69 1wh6A17 LYS 60 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1wh6A17 LYS 60 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1wh6A17 LYS 60 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 1wh6A17 PRO 61 HA 0.02 0.02 0.45 -0.51 4.44 4.42 1wh6A17 PRO 61 HB2 0.04 -0.07 0.04 -0.04 2.28 2.26 1wh6A17 PRO 61 HB3 0.02 0.07 0.13 -0.04 2.02 2.21 1wh6A17 PRO 61 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 1wh6A17 PRO 61 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1wh6A17 PRO 61 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1wh6A17 PRO 61 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 1wh6A17 TRP 62 H 0.19 0.11 0.22 -0.55 7.97 7.94 1wh6A17 TRP 62 HA -0.14 0.12 0.23 -0.75 4.62 4.08 1wh6A17 TRP 62 HB2 -0.09 0.08 0.25 -0.04 3.23 3.43 1wh6A17 TRP 62 HB3 -0.05 -0.04 0.18 -0.04 3.23 3.28 1wh6A17 TRP 62 HD1 -0.01 -0.00 -0.06 -0.04 7.22 7.11 1wh6A17 TRP 62 HE1 0.02 0.16 -0.08 -0.04 10.20 10.25 1wh6A17 TRP 62 HE3 -0.20 -0.01 -0.01 -0.04 7.59 7.33 1wh6A17 TRP 62 HZ2 0.05 0.23 -0.13 -0.04 7.44 7.55 1wh6A17 TRP 62 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.02 1wh6A17 TRP 62 HH2 0.09 -0.02 -0.12 -0.04 7.19 7.10 1wh6A17 SER 63 H 0.15 0.01 -0.13 -0.55 8.46 7.93 1wh6A17 SER 63 HA -0.02 0.11 0.37 -0.75 4.49 4.20 1wh6A17 SER 63 HB2 0.03 0.00 -0.01 -0.04 3.95 3.92 1wh6A17 SER 63 HB3 0.02 0.04 0.05 -0.04 3.93 4.01 1wh6A17 LYS 64 H -0.02 0.26 -0.44 -0.55 8.42 7.67 1wh6A17 LYS 64 HA -0.03 0.05 0.37 -0.75 4.32 3.96 1wh6A17 LYS 64 HB2 -0.01 0.14 0.04 -0.04 1.87 1.99 1wh6A17 LYS 64 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.82 1wh6A17 LYS 64 HG2 -0.00 -0.10 -0.04 -0.04 1.46 1.27 1wh6A17 LYS 64 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1wh6A17 LYS 64 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1wh6A17 LYS 64 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1wh6A17 LYS 64 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1wh6A17 LYS 64 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1wh6A17 LEU 65 H -0.18 0.45 -0.61 -0.55 8.37 7.48 1wh6A17 LEU 65 HA -0.09 0.04 0.78 -0.75 4.35 4.32 1wh6A17 LEU 65 HB2 -0.46 0.13 -0.03 -0.04 1.64 1.24 1wh6A17 LEU 65 HB3 -0.18 -0.11 -0.19 -0.04 1.64 1.12 1wh6A17 LEU 65 HG -0.09 0.03 -0.33 -0.04 1.64 1.21 1wh6A17 LEU 65 HD13 -0.20 -0.02 -0.15 -0.04 0.93 0.52 1wh6A17 LEU 65 HD23 0.11 0.03 -0.09 -0.04 0.89 0.90 1wh6A17 THR 66 H -0.11 0.03 0.14 -0.55 8.28 7.79 1wh6A17 THR 66 HA -0.17 0.30 0.81 -0.75 4.39 4.57 1wh6A17 THR 66 HB -0.07 -0.02 0.18 -0.04 4.32 4.37 1wh6A17 THR 66 HG23 -0.06 0.06 0.00 -0.04 1.22 1.18 1wh6A17 GLN 67 H -0.11 0.23 0.14 -0.55 8.47 8.18 1wh6A17 GLN 67 HA -0.13 0.13 0.41 -0.75 4.36 4.02 1wh6A17 GLN 67 HB2 -0.03 0.09 0.17 -0.04 2.15 2.33 1wh6A17 GLN 67 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.05 1wh6A17 GLN 67 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 1wh6A17 GLN 67 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 1wh6A17 GLN 67 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 1wh6A17 GLN 67 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 1wh6A17 LYS 68 H -0.05 0.10 -0.13 -0.55 8.42 7.79 1wh6A17 LYS 68 HA -0.02 0.10 0.36 -0.75 4.32 4.01 1wh6A17 LYS 68 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 1wh6A17 LYS 68 HB3 -0.03 0.03 -0.00 -0.04 1.79 1.74 1wh6A17 LYS 68 HG2 -0.02 0.01 0.05 -0.04 1.46 1.47 1wh6A17 LYS 68 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1wh6A17 LYS 68 HD2 -0.02 0.01 -0.09 -0.04 1.69 1.55 1wh6A17 LYS 68 HD3 -0.02 0.01 0.07 -0.04 1.68 1.69 1wh6A17 LYS 68 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1wh6A17 LYS 68 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1wh6A17 GLY 69 H -0.07 0.09 -0.36 -0.55 8.43 7.55 1wh6A17 GLY 69 HA2 0.00 0.09 0.52 -0.51 4.01 4.12 1wh6A17 GLY 69 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 1wh6A17 ARG 70 H -0.10 0.41 -0.23 -0.55 8.46 7.99 1wh6A17 ARG 70 HA 0.24 0.03 0.48 -0.75 4.34 4.33 1wh6A17 ARG 70 HB2 -0.18 0.08 0.09 -0.04 1.90 1.84 1wh6A17 ARG 70 HB3 -0.06 -0.08 -0.01 -0.04 1.80 1.61 1wh6A17 ARG 70 HG2 -1.63 -0.05 -0.09 -0.04 1.67 -0.14 1wh6A17 ARG 70 HG3 -0.59 0.03 -0.26 -0.04 1.67 0.80 1wh6A17 ARG 70 HD2 -0.60 -0.14 -0.54 -0.04 3.22 1.90 1wh6A17 ARG 70 HD3 -1.48 -0.00 -0.13 -0.04 3.22 1.56 1wh6A17 GLU 71 H 0.03 0.36 -0.22 -0.55 8.60 8.22 1wh6A17 GLU 71 HA 0.07 -0.04 0.30 -0.75 4.29 3.86 1wh6A17 GLU 71 HB2 -0.00 0.23 0.13 -0.04 2.09 2.40 1wh6A17 GLU 71 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 1wh6A17 GLU 71 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 1wh6A17 GLU 71 HG3 -0.01 0.01 0.10 -0.04 2.34 2.40 1wh6A17 PRO 72 HA -0.06 0.14 0.49 -0.51 4.44 4.50 1wh6A17 PRO 72 HB2 -0.28 -0.01 -0.04 -0.04 2.28 1.90 1wh6A17 PRO 72 HB3 -0.15 0.13 0.04 -0.04 2.02 2.01 1wh6A17 PRO 72 HG2 -0.34 0.05 0.01 -0.04 2.03 1.71 1wh6A17 PRO 72 HG3 -0.16 0.03 0.01 -0.04 2.03 1.87 1wh6A17 PRO 72 HD2 0.01 0.21 -0.39 -0.04 3.68 3.46 1wh6A17 PRO 72 HD3 -0.04 0.15 0.05 -0.04 3.65 3.76 1wh6A17 PHE 73 H 0.10 0.30 -0.23 -0.55 8.34 7.95 1wh6A17 PHE 73 HA 0.13 0.03 0.46 -0.75 4.62 4.48 1wh6A17 PHE 73 HB2 0.29 0.14 0.13 -0.04 3.15 3.68 1wh6A17 PHE 73 HB3 0.29 -0.07 -0.04 -0.04 3.06 3.20 1wh6A17 PHE 73 HD2 0.10 0.06 0.04 -0.04 7.28 7.44 1wh6A17 PHE 73 HE2 0.05 0.06 -0.00 -0.04 7.38 7.45 1wh6A17 PHE 73 HZ 0.05 -0.02 0.05 -0.04 7.32 7.37 1wh6A17 ILE 74 H 0.32 0.72 -0.15 -0.55 8.25 8.60 1wh6A17 ILE 74 HA 0.33 -0.01 0.45 -0.75 4.18 4.19 1wh6A17 ILE 74 HB 0.22 0.27 0.10 -0.04 1.89 2.43 1wh6A17 ILE 74 HG12 0.43 -0.06 -0.06 -0.04 1.49 1.76 1wh6A17 ILE 74 HG13 0.49 0.04 -0.09 -0.04 1.21 1.61 1wh6A17 ILE 74 HG23 0.27 -0.04 -0.12 -0.04 0.93 1.00 1wh6A17 ILE 74 HD13 0.24 -0.01 -0.22 -0.04 0.88 0.85 1wh6A17 ARG 75 H 0.13 0.49 -0.13 -0.55 8.46 8.40 1wh6A17 ARG 75 HA 0.16 -0.06 0.45 -0.75 4.34 4.14 1wh6A17 ARG 75 HB2 0.03 0.12 0.21 -0.04 1.90 2.22 1wh6A17 ARG 75 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 1wh6A17 ARG 75 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 1wh6A17 ARG 75 HG3 0.05 -0.11 0.03 -0.04 1.67 1.60 1wh6A17 ARG 75 HD2 -0.05 0.12 0.03 -0.04 3.22 3.28 1wh6A17 ARG 75 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.20 1wh6A17 MET 76 H 0.14 0.61 -0.20 -0.55 8.47 8.48 1wh6A17 MET 76 HA 0.36 0.01 0.35 -0.75 4.52 4.49 1wh6A17 MET 76 HB2 0.15 0.10 0.16 -0.04 2.15 2.51 1wh6A17 MET 76 HB3 0.25 0.01 -0.06 -0.04 2.03 2.20 1wh6A17 MET 76 HG2 0.27 -0.01 -0.03 -0.04 2.63 2.82 1wh6A17 MET 76 HG3 0.18 -0.02 -0.05 -0.04 2.56 2.63 1wh6A17 MET 76 HE3 -0.12 -0.00 -0.14 -0.04 2.10 1.80 1wh6A17 GLN 77 H 0.22 0.48 -0.29 -0.55 8.47 8.35 1wh6A17 GLN 77 HA 0.11 0.02 0.38 -0.75 4.36 4.12 1wh6A17 GLN 77 HB2 0.17 0.10 0.17 -0.04 2.15 2.54 1wh6A17 GLN 77 HB3 -0.14 -0.06 -0.06 -0.04 2.02 1.71 1wh6A17 GLN 77 HG2 -0.17 -0.06 -0.04 -0.04 2.40 2.09 1wh6A17 GLN 77 HG3 0.08 0.12 -0.00 -0.04 2.39 2.54 1wh6A17 GLN 77 HE21 -0.46 0.03 -0.12 -0.04 6.97 6.38 1wh6A17 GLN 77 HE22 -0.91 -0.01 -0.09 -0.04 7.69 6.64 1wh6A17 LEU 78 H 0.26 0.69 -0.02 -0.55 8.37 8.75 1wh6A17 LEU 78 HA 0.21 0.01 0.44 -0.75 4.35 4.25 1wh6A17 LEU 78 HB2 0.22 0.15 0.19 -0.04 1.64 2.16 1wh6A17 LEU 78 HB3 0.17 -0.06 0.04 -0.04 1.64 1.76 1wh6A17 LEU 78 HG 0.32 0.07 0.06 -0.04 1.64 2.05 1wh6A17 LEU 78 HD13 0.18 -0.02 -0.05 -0.04 0.93 1.00 1wh6A17 LEU 78 HD23 0.18 -0.08 0.14 -0.04 0.89 1.09 1wh6A17 TRP 79 H 0.39 0.73 -0.15 -0.55 7.97 8.39 1wh6A17 TRP 79 HA 0.10 -0.15 0.04 -0.75 4.62 3.85 1wh6A17 TRP 79 HB2 0.20 0.02 -0.04 -0.04 3.23 3.37 1wh6A17 TRP 79 HB3 0.21 0.15 0.01 -0.04 3.23 3.57 1wh6A17 TRP 79 HD1 0.16 0.06 -0.24 -0.04 7.22 7.16 1wh6A17 TRP 79 HE1 0.12 0.03 -0.07 -0.04 10.20 10.24 1wh6A17 TRP 79 HE3 0.00 0.11 -0.19 -0.04 7.59 7.47 1wh6A17 TRP 79 HZ2 -0.10 0.01 -0.11 -0.04 7.44 7.20 1wh6A17 TRP 79 HZ3 -0.16 0.00 -0.05 -0.04 7.13 6.89 1wh6A17 TRP 79 HH2 -0.18 -0.00 -0.37 -0.04 7.19 6.59 1wh6A17 LEU 80 H 0.25 0.32 -0.67 -0.55 8.37 7.72 1wh6A17 LEU 80 HA -0.41 0.02 0.30 -0.75 4.35 3.51 1wh6A17 LEU 80 HB2 0.09 0.26 0.14 -0.04 1.64 2.08 1wh6A17 LEU 80 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1wh6A17 LEU 80 HG 0.38 0.03 -0.02 -0.04 1.64 1.99 1wh6A17 LEU 80 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.94 1wh6A17 LEU 80 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.75 1wh6A17 SER 81 H -0.03 0.40 -0.08 -0.55 8.46 8.20 1wh6A17 SER 81 HA -0.13 0.19 0.92 -0.75 4.49 4.72 1wh6A17 SER 81 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1wh6A17 SER 81 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 1wh6A17 ASP 82 H -0.01 0.54 0.18 -0.55 8.40 8.56 1wh6A17 ASP 82 HA -0.01 0.03 0.25 -0.75 4.63 4.14 1wh6A17 ASP 82 HB2 0.07 0.03 0.12 -0.04 2.71 2.89 1wh6A17 ASP 82 HB3 0.08 -0.04 -0.35 -0.04 2.70 2.35 1wh6A17 GLN 83 H -0.25 0.40 -0.52 -0.55 8.47 7.55 1wh6A17 GLN 83 HA -0.51 0.18 0.24 -0.75 4.36 3.52 1wh6A17 GLN 83 HB2 -0.07 0.05 0.03 -0.04 2.15 2.12 1wh6A17 GLN 83 HB3 -0.07 -0.06 0.06 -0.04 2.02 1.91 1wh6A17 GLN 83 HG2 -0.42 0.11 -0.03 -0.04 2.40 2.02 1wh6A17 GLN 83 HG3 -0.18 0.13 -0.12 -0.04 2.39 2.18 1wh6A17 GLN 83 HE21 -0.10 0.03 -0.01 -0.04 6.97 6.85 1wh6A17 GLN 83 HE22 -0.06 -0.04 0.00 -0.04 7.69 7.55 1wh6A17 LEU 84 H 0.07 0.08 -0.86 -0.55 8.37 7.11 1wh6A17 LEU 84 HA 0.09 -0.02 0.23 -0.75 4.35 3.90 1wh6A17 LEU 84 HB2 0.28 0.14 0.10 -0.04 1.64 2.12 1wh6A17 LEU 84 HB3 0.12 -0.02 0.23 -0.04 1.64 1.93 1wh6A17 LEU 84 HG 0.13 -0.05 -0.00 -0.04 1.64 1.68 1wh6A17 LEU 84 HD13 0.32 -0.02 -0.16 -0.04 0.93 1.04 1wh6A17 LEU 84 HD23 0.08 0.01 0.01 -0.04 0.89 0.96 1wh6A17 GLY 85 H 0.04 0.22 -0.10 -0.55 8.43 8.05 1wh6A17 GLY 85 HA2 0.06 0.16 0.05 -0.51 4.01 3.76 1wh6A17 GLY 85 HA3 0.02 0.07 0.27 -0.51 4.01 3.87 1wh6A17 GLN 86 H 0.05 0.58 -0.11 -0.55 8.47 8.44 1wh6A17 GLN 86 HA 0.03 0.03 0.31 -0.75 4.36 3.97 1wh6A17 GLN 86 HB2 0.02 0.02 -0.04 -0.04 2.15 2.11 1wh6A17 GLN 86 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1wh6A17 GLN 86 HG2 0.05 0.01 -0.03 -0.04 2.40 2.38 1wh6A17 GLN 86 HG3 0.05 -0.01 0.13 -0.04 2.39 2.52 1wh6A17 GLN 86 HE21 0.04 0.08 0.09 -0.04 6.97 7.14 1wh6A17 GLN 86 HE22 0.02 0.03 0.06 -0.04 7.69 7.76 1wh6A17 ALA 87 H 0.04 0.13 -0.12 -0.55 8.40 7.90 1wh6A17 ALA 87 HA 0.02 0.14 0.41 -0.75 4.34 4.16 1wh6A17 ALA 87 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 1wh6A17 VAL 88 H 0.03 0.24 -0.01 -0.55 8.24 7.95 1wh6A17 VAL 88 HA 0.04 0.07 0.74 -0.75 4.13 4.23 1wh6A17 VAL 88 HB 0.04 0.07 0.14 -0.04 2.12 2.33 1wh6A17 VAL 88 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 1wh6A17 VAL 88 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1wh6A17 GLY 89 H 0.03 0.18 0.11 -0.55 8.43 8.20 1wh6A17 GLY 89 HA2 0.02 0.14 0.53 -0.51 4.01 4.19 1wh6A17 GLY 89 HA3 0.02 -0.00 0.35 -0.51 4.01 3.86 1wh6A17 GLN 90 H 0.02 0.37 -0.54 -0.55 8.47 7.78 1wh6A17 GLN 90 HA 0.02 0.13 0.70 -0.75 4.36 4.45 1wh6A17 GLN 90 HB2 0.03 -0.02 -0.15 -0.04 2.15 1.97 1wh6A17 GLN 90 HB3 0.02 0.02 -0.02 -0.04 2.02 2.01 1wh6A17 GLN 90 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 1wh6A17 GLN 90 HG3 0.02 0.21 -0.38 -0.04 2.39 2.19 1wh6A17 GLN 90 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 1wh6A17 GLN 90 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 1wh6A17 GLN 91 H 0.02 0.21 0.13 -0.55 8.47 8.28 1wh6A17 GLN 91 HA 0.01 0.24 0.80 -0.75 4.36 4.66 1wh6A17 GLN 91 HB2 0.01 -0.06 0.05 -0.04 2.15 2.12 1wh6A17 GLN 91 HB3 0.01 0.02 -0.12 -0.04 2.02 1.89 1wh6A17 GLN 91 HG2 0.01 0.04 -0.04 -0.04 2.40 2.37 1wh6A17 GLN 91 HG3 0.01 0.07 -0.35 -0.04 2.39 2.08 1wh6A17 GLN 91 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1wh6A17 GLN 91 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1wh6A17 PRO 92 HA 0.02 0.12 0.53 -0.51 4.44 4.59 1wh6A17 PRO 92 HB2 0.01 0.08 0.12 -0.04 2.28 2.45 1wh6A17 PRO 92 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1wh6A17 PRO 92 HG2 0.01 -0.00 0.13 -0.04 2.03 2.12 1wh6A17 PRO 92 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1wh6A17 PRO 92 HD2 0.01 0.06 0.14 -0.04 3.68 3.85 1wh6A17 PRO 92 HD3 0.02 0.17 0.15 -0.04 3.65 3.94 1wh6A17 GLY 93 H 0.01 0.34 0.19 -0.55 8.43 8.43 1wh6A17 GLY 93 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1wh6A17 GLY 93 HA3 0.01 0.01 0.27 -0.51 4.01 3.80 1wh6A17 ALA 94 H 0.00 0.04 0.13 -0.55 8.40 8.03 1wh6A17 ALA 94 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 1wh6A17 ALA 94 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1wh6A17 SER 95 H 0.00 0.05 -0.01 -0.55 8.46 7.95 1wh6A17 SER 95 HA 0.00 0.19 0.34 -0.75 4.49 4.26 1wh6A17 SER 95 HB2 0.00 0.03 0.09 -0.04 3.95 4.02 1wh6A17 SER 95 HB3 -0.00 -0.09 0.19 -0.04 3.93 3.99 1wh6A17 SER 96 H 0.00 0.44 0.43 -0.55 8.46 8.79 1wh6A17 SER 96 HA 0.00 0.06 0.73 -0.75 4.49 4.52 1wh6A17 SER 96 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1wh6A17 SER 96 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 1wh6A17 GLY 97 H 0.00 0.23 0.19 -0.55 8.43 8.31 1wh6A17 GLY 97 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 1wh6A17 GLY 97 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1wh6A17 PRO 98 HA 0.00 0.01 0.32 -0.51 4.44 4.27 1wh6A17 PRO 98 HB2 0.00 0.22 0.02 -0.04 2.28 2.48 1wh6A17 PRO 98 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1wh6A17 PRO 98 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1wh6A17 PRO 98 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 1wh6A17 PRO 98 HD2 0.00 0.11 0.24 -0.04 3.68 4.00 1wh6A17 PRO 98 HD3 0.01 0.16 0.19 -0.04 3.65 3.96 1wh6A17 SER 99 H 0.00 0.08 0.11 -0.55 8.46 8.11 1wh6A17 SER 99 HA 0.00 0.15 0.69 -0.75 4.49 4.57 1wh6A17 SER 99 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 1wh6A17 SER 99 HB3 0.00 0.20 0.16 -0.04 3.93 4.25 1wh6A17 SER 100 H 0.00 0.09 0.13 -0.55 8.46 8.14 1wh6A17 SER 100 HA 0.00 0.09 0.67 -0.75 4.49 4.50 1wh6A17 SER 100 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1wh6A17 SER 100 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1wh6A17 GLY 101 H 0.00 0.08 0.02 -0.55 8.43 7.98 1wh6A17 GLY 101 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 1wh6A17 GLY 101 HA3 0.00 0.10 0.06 -0.51 4.01 3.67