============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 43 0.900 11.861 24.080 13.331 -99.200 -91.000 TYR 46 0.840 18.947 22.348 10.135 -99.200 -91.000 PHE 55 1.000 12.015 21.276 -1.094 -99.200 -91.000 PHE 72 1.000 26.020 17.551 2.405 -99.200 -91.000 PHE 79 1.000 19.871 9.454 3.860 -99.200 -91.000 TYR 83 0.840 11.037 13.348 -7.389 -99.200 -91.000 PHE 85 1.000 10.907 11.634 -13.164 -99.200 -91.000 HIS 89 0.900 9.825 3.564 -5.472 -99.200 -91.000 TRP 109 1.040 9.313 16.817 -13.629 -99.200 -91.000 TRP6 109 1.020 7.440 18.192 -13.139 -99.200 -91.000 PHE 133 1.000 14.435 21.081 5.951 -99.200 -91.000 PHE 139 1.000 3.329 23.433 1.615 -99.200 -91.000 HIS 142 0.900 -6.908 24.079 9.665 -99.200 -91.000 TYR 152 0.840 6.652 10.868 -7.840 -99.200 -91.000 TYR 153 0.840 8.351 14.856 -0.970 -99.200 -91.000 TYR 156 0.840 10.388 8.535 1.553 -99.200 -91.000 HIS 163 0.900 12.176 0.190 6.711 -99.200 -91.000 TYR 169 0.840 8.619 18.757 13.372 -99.200 -91.000 PHE 175 1.000 8.688 30.980 -2.954 -99.200 -91.000 TYR 197 0.840 3.216 31.213 6.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hy6A1 MET 1 HA -0.00 -0.01 0.22 -0.75 4.52 3.98 3hy6A1 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 3hy6A1 MET 1 HB3 -0.00 0.03 -0.00 -0.04 2.03 2.01 3hy6A1 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 3hy6A1 MET 1 HG3 -0.00 0.05 0.02 -0.04 2.56 2.59 3hy6A1 MET 1 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 3hy6A1 ALA 2 H -0.00 0.25 0.13 -0.55 8.40 8.23 3hy6A1 ALA 2 HA -0.01 0.11 0.58 -0.75 4.34 4.27 3hy6A1 ALA 2 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3hy6A1 ALA 3 H -0.00 0.19 -0.02 -0.55 8.40 8.02 3hy6A1 ALA 3 HA -0.01 0.07 0.51 -0.75 4.34 4.16 3hy6A1 ALA 3 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 3hy6A1 ALA 4 H -0.00 0.17 -0.25 -0.55 8.40 7.77 3hy6A1 ALA 4 HA -0.00 0.04 0.39 -0.75 4.34 4.01 3hy6A1 ALA 4 HB3 -0.00 0.05 0.05 -0.04 1.41 1.47 3hy6A1 ALA 5 H -0.01 0.43 -0.30 -0.55 8.40 7.97 3hy6A1 ALA 5 HA -0.01 0.02 0.40 -0.75 4.34 4.00 3hy6A1 ALA 5 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3hy6A1 VAL 6 H -0.01 0.45 -0.24 -0.55 8.24 7.89 3hy6A1 VAL 6 HA -0.01 0.03 0.52 -0.75 4.13 3.91 3hy6A1 VAL 6 HB -0.01 0.16 0.16 -0.04 2.12 2.39 3hy6A1 VAL 6 HG13 -0.01 -0.04 -0.29 -0.04 0.97 0.58 3hy6A1 VAL 6 HG23 -0.01 0.07 0.05 -0.04 0.95 1.02 3hy6A1 SER 7 H -0.01 0.50 -0.06 -0.55 8.46 8.34 3hy6A1 SER 7 HA -0.01 -0.01 0.35 -0.75 4.49 4.07 3hy6A1 SER 7 HB2 -0.00 0.10 0.07 -0.04 3.95 4.08 3hy6A1 SER 7 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 3hy6A1 SER 8 H -0.01 0.53 -0.28 -0.55 8.46 8.16 3hy6A1 SER 8 HA -0.00 0.02 0.46 -0.75 4.49 4.21 3hy6A1 SER 8 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 3hy6A1 SER 8 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 3hy6A1 ALA 9 H -0.01 0.50 -0.09 -0.55 8.40 8.25 3hy6A1 ALA 9 HA -0.01 0.01 0.50 -0.75 4.34 4.09 3hy6A1 ALA 9 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3hy6A1 LYS 10 H -0.01 0.54 -0.18 -0.55 8.42 8.21 3hy6A1 LYS 10 HA -0.02 0.04 0.42 -0.75 4.32 4.00 3hy6A1 LYS 10 HB2 -0.01 0.10 0.15 -0.04 1.87 2.06 3hy6A1 LYS 10 HB3 -0.02 -0.07 -0.02 -0.04 1.79 1.64 3hy6A1 LYS 10 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 3hy6A1 LYS 10 HG3 -0.02 0.13 -0.05 -0.04 1.46 1.48 3hy6A1 LYS 10 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.46 3hy6A1 LYS 10 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.50 3hy6A1 LYS 10 HE2 -0.02 0.22 0.00 -0.04 2.99 3.15 3hy6A1 LYS 10 HE3 -0.02 -0.06 -0.26 -0.04 2.99 2.61 3hy6A1 ARG 11 H -0.01 0.63 -0.09 -0.55 8.46 8.44 3hy6A1 ARG 11 HA -0.00 -0.01 0.46 -0.75 4.34 4.04 3hy6A1 ARG 11 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 3hy6A1 ARG 11 HB3 -0.00 0.12 0.24 -0.04 1.80 2.11 3hy6A1 ARG 11 HG2 0.00 0.00 -0.26 -0.04 1.67 1.37 3hy6A1 ARG 11 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 3hy6A1 ARG 11 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3hy6A1 ARG 11 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 3hy6A1 SER 12 H -0.01 0.65 -0.10 -0.55 8.46 8.46 3hy6A1 SER 12 HA -0.00 -0.01 0.41 -0.75 4.49 4.14 3hy6A1 SER 12 HB2 -0.01 0.10 0.20 -0.04 3.95 4.20 3hy6A1 SER 12 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.83 3hy6A1 LEU 13 H -0.01 0.56 -0.17 -0.55 8.37 8.19 3hy6A1 LEU 13 HA -0.01 0.01 0.55 -0.75 4.35 4.15 3hy6A1 LEU 13 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 3hy6A1 LEU 13 HB3 -0.02 0.08 0.17 -0.04 1.64 1.83 3hy6A1 LEU 13 HG -0.03 -0.03 -0.11 -0.04 1.64 1.44 3hy6A1 LEU 13 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3hy6A1 LEU 13 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 3hy6A1 ARG 14 H -0.01 0.62 -0.08 -0.55 8.46 8.43 3hy6A1 ARG 14 HA -0.02 -0.00 0.46 -0.75 4.34 4.03 3hy6A1 ARG 14 HB2 0.00 0.15 0.20 -0.04 1.90 2.20 3hy6A1 ARG 14 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 3hy6A1 ARG 14 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.60 3hy6A1 ARG 14 HG3 -0.02 0.20 0.06 -0.04 1.67 1.87 3hy6A1 ARG 14 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 3hy6A1 ARG 14 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3hy6A1 GLY 15 H 0.00 0.49 -0.17 -0.55 8.43 8.21 3hy6A1 GLY 15 HA2 0.01 0.01 0.42 -0.51 4.01 3.93 3hy6A1 GLY 15 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 3hy6A1 GLU 16 H -0.00 0.48 -0.12 -0.55 8.60 8.42 3hy6A1 GLU 16 HA 0.00 -0.00 0.52 -0.75 4.29 4.05 3hy6A1 GLU 16 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 3hy6A1 GLU 16 HB3 -0.00 0.12 0.25 -0.04 1.99 2.32 3hy6A1 GLU 16 HG2 -0.00 0.07 -0.28 -0.04 2.34 2.08 3hy6A1 GLU 16 HG3 -0.00 -0.06 0.00 -0.04 2.34 2.24 3hy6A1 LEU 17 H -0.00 0.77 -0.03 -0.55 8.37 8.55 3hy6A1 LEU 17 HA 0.01 0.05 0.51 -0.75 4.35 4.16 3hy6A1 LEU 17 HB2 -0.01 0.02 0.15 -0.04 1.64 1.75 3hy6A1 LEU 17 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 3hy6A1 LEU 17 HG -0.01 0.08 0.04 -0.04 1.64 1.70 3hy6A1 LEU 17 HD13 -0.06 -0.03 -0.29 -0.04 0.93 0.51 3hy6A1 LEU 17 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 3hy6A1 LYS 18 H 0.01 0.77 -0.05 -0.55 8.42 8.59 3hy6A1 LYS 18 HA 0.03 -0.01 0.44 -0.75 4.32 4.03 3hy6A1 LYS 18 HB2 0.02 0.08 0.13 -0.04 1.87 2.05 3hy6A1 LYS 18 HB3 0.03 -0.08 0.06 -0.04 1.79 1.76 3hy6A1 LYS 18 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 3hy6A1 LYS 18 HG3 0.03 0.24 0.02 -0.04 1.46 1.71 3hy6A1 LYS 18 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.68 3hy6A1 LYS 18 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 3hy6A1 LYS 18 HE2 0.07 -0.01 0.03 -0.04 2.99 3.03 3hy6A1 LYS 18 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 3hy6A1 GLN 19 H 0.01 0.48 -0.23 -0.55 8.47 8.18 3hy6A1 GLN 19 HA 0.00 0.01 0.49 -0.75 4.36 4.11 3hy6A1 ARG 20 H 0.00 0.46 -0.08 -0.55 8.46 8.28 3hy6A1 ARG 20 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 3hy6A1 ARG 20 HB2 0.01 0.21 0.20 -0.04 1.90 2.28 3hy6A1 ARG 20 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 3hy6A1 ARG 20 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.61 3hy6A1 ARG 20 HG3 0.00 0.15 0.10 -0.04 1.67 1.88 3hy6A1 ARG 20 HD2 0.01 -0.04 0.06 -0.04 3.22 3.20 3hy6A1 ARG 20 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 3hy6A1 LEU 21 H 0.02 0.46 -0.20 -0.55 8.37 8.10 3hy6A1 LEU 21 HA -0.04 -0.03 0.43 -0.75 4.35 3.96 3hy6A1 LEU 21 HB2 0.05 0.05 0.18 -0.04 1.64 1.87 3hy6A1 LEU 21 HB3 0.07 -0.05 0.06 -0.04 1.64 1.67 3hy6A1 LEU 21 HG 0.07 0.08 0.05 -0.04 1.64 1.79 3hy6A1 LEU 21 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 3hy6A1 LEU 21 HD23 0.24 0.02 0.05 -0.04 0.89 1.17 3hy6A1 ARG 22 H 0.01 0.68 0.01 -0.55 8.46 8.61 3hy6A1 ARG 22 HA 0.00 -0.01 0.53 -0.75 4.34 4.11 3hy6A1 ALA 23 H -0.02 0.33 -0.52 -0.55 8.40 7.65 3hy6A1 ALA 23 HA -0.02 0.03 0.43 -0.75 4.34 4.03 3hy6A1 ALA 23 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 3hy6A1 MET 24 H -0.06 0.41 -0.44 -0.55 8.47 7.83 3hy6A1 MET 24 HA -0.07 -0.02 0.67 -0.75 4.52 4.34 3hy6A1 MET 24 HB2 -0.16 0.25 0.15 -0.04 2.15 2.34 3hy6A1 MET 24 HB3 -0.21 -0.12 0.02 -0.04 2.03 1.69 3hy6A1 MET 24 HG2 -0.14 -0.09 0.03 -0.04 2.63 2.39 3hy6A1 MET 24 HG3 -0.12 0.34 0.09 -0.04 2.56 2.83 3hy6A1 MET 24 HE3 -0.62 -0.03 -0.06 -0.04 2.10 1.35 3hy6A1 SER 25 H -0.06 0.06 0.20 -0.55 8.46 8.12 3hy6A1 SER 25 HA -0.03 0.22 0.66 -0.75 4.49 4.59 3hy6A1 SER 25 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.01 3hy6A1 SER 25 HB3 -0.02 0.16 0.17 -0.04 3.93 4.20 3hy6A1 ALA 26 H -0.01 0.22 0.21 -0.55 8.40 8.27 3hy6A1 ALA 26 HA -0.00 0.19 0.49 -0.75 4.34 4.26 3hy6A1 ALA 26 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 3hy6A1 GLU 27 H -0.01 0.08 -0.16 -0.55 8.60 7.97 3hy6A1 GLU 27 HA 0.01 0.14 0.52 -0.75 4.29 4.21 3hy6A1 GLU 27 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 3hy6A1 GLU 27 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 3hy6A1 GLU 27 HG2 -0.01 -0.09 0.08 -0.04 2.34 2.27 3hy6A1 GLU 27 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 3hy6A1 GLU 28 H -0.02 0.09 -0.22 -0.55 8.60 7.90 3hy6A1 GLU 28 HA -0.01 0.12 0.72 -0.75 4.29 4.37 3hy6A1 GLU 28 HB2 -0.03 0.02 0.13 -0.04 2.09 2.16 3hy6A1 GLU 28 HB3 -0.07 0.08 0.16 -0.04 1.99 2.12 3hy6A1 GLU 28 HG2 -0.07 0.05 0.05 -0.04 2.34 2.32 3hy6A1 GLU 28 HG3 -0.11 0.01 -0.20 -0.04 2.34 2.00 3hy6A1 ARG 29 H -0.06 0.49 -0.15 -0.55 8.46 8.18 3hy6A1 ARG 29 HA -0.12 0.01 0.50 -0.75 4.34 3.98 3hy6A1 ARG 29 HB2 0.02 0.13 0.15 -0.04 1.90 2.16 3hy6A1 ARG 29 HB3 0.17 -0.00 -0.05 -0.04 1.80 1.88 3hy6A1 ARG 29 HG2 -0.59 -0.10 -0.02 -0.04 1.67 0.93 3hy6A1 ARG 29 HG3 -0.19 0.11 -0.03 -0.04 1.67 1.52 3hy6A1 ARG 29 HD2 0.03 -0.06 0.04 -0.04 3.22 3.19 3hy6A1 ARG 29 HD3 0.12 0.04 0.01 -0.04 3.22 3.35 3hy6A1 LEU 30 H 0.04 0.42 -0.14 -0.55 8.37 8.14 3hy6A1 LEU 30 HA 0.07 0.01 0.47 -0.75 4.35 4.15 3hy6A1 LEU 30 HB2 0.03 0.07 0.15 -0.04 1.64 1.84 3hy6A1 LEU 30 HB3 0.03 -0.02 0.07 -0.04 1.64 1.67 3hy6A1 LEU 30 HG 0.04 0.13 0.15 -0.04 1.64 1.92 3hy6A1 LEU 30 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3hy6A1 LEU 30 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 3hy6A1 ARG 31 H 0.04 0.23 -0.55 -0.55 8.46 7.63 3hy6A1 ARG 31 HA 0.03 0.07 0.48 -0.75 4.34 4.17 3hy6A1 ARG 31 HB2 0.02 0.17 0.20 -0.04 1.90 2.25 3hy6A1 ARG 31 HB3 0.03 0.07 0.22 -0.04 1.80 2.08 3hy6A1 ARG 31 HG2 0.03 -0.04 -0.14 -0.04 1.67 1.49 3hy6A1 ARG 31 HG3 0.02 -0.00 0.05 -0.04 1.67 1.70 3hy6A1 ARG 31 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 3hy6A1 ARG 31 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 3hy6A1 GLN 32 H 0.11 0.55 0.08 -0.55 8.47 8.66 3hy6A1 GLN 32 HA 0.10 0.06 0.53 -0.75 4.36 4.29 3hy6A1 GLN 32 HB2 0.40 0.11 0.14 -0.04 2.15 2.76 3hy6A1 GLN 32 HB3 0.25 -0.09 0.12 -0.04 2.02 2.25 3hy6A1 GLN 32 HG2 0.12 0.07 0.12 -0.04 2.40 2.66 3hy6A1 GLN 32 HG3 0.10 0.17 0.16 -0.04 2.39 2.78 3hy6A1 GLN 32 HE21 0.04 -0.09 0.08 -0.04 6.97 6.95 3hy6A1 GLN 32 HE22 -0.00 0.10 0.04 -0.04 7.69 7.79 3hy6A1 SER 33 H 0.14 0.38 -0.45 -0.55 8.46 7.98 3hy6A1 SER 33 HA 0.02 0.01 0.44 -0.75 4.49 4.20 3hy6A1 SER 33 HB2 0.08 0.14 0.20 -0.04 3.95 4.32 3hy6A1 SER 33 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 3hy6A1 ARG 34 H 0.04 0.46 -0.12 -0.55 8.46 8.28 3hy6A1 ARG 34 HA -0.01 -0.01 0.56 -0.75 4.34 4.13 3hy6A1 ARG 34 HB2 0.02 0.17 0.24 -0.04 1.90 2.28 3hy6A1 ARG 34 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 3hy6A1 ARG 34 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 3hy6A1 ARG 34 HG3 0.01 0.04 0.12 -0.04 1.67 1.80 3hy6A1 ARG 34 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 3hy6A1 ARG 34 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3hy6A1 VAL 35 H 0.03 0.40 -0.20 -0.55 8.24 7.91 3hy6A1 VAL 35 HA 0.01 0.07 0.49 -0.75 4.13 3.94 3hy6A1 VAL 35 HB 0.04 0.03 0.17 -0.04 2.12 2.32 3hy6A1 VAL 35 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3hy6A1 VAL 35 HG23 0.03 0.07 0.04 -0.04 0.95 1.05 3hy6A1 LEU 36 H 0.01 0.58 -0.13 -0.55 8.37 8.27 3hy6A1 LEU 36 HA -0.02 0.04 0.46 -0.75 4.35 4.08 3hy6A1 LEU 36 HB2 -0.03 0.11 0.11 -0.04 1.64 1.79 3hy6A1 LEU 36 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.44 3hy6A1 LEU 36 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 3hy6A1 LEU 36 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 3hy6A1 LEU 36 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.72 3hy6A1 SER 37 H -0.05 0.64 -0.11 -0.55 8.46 8.39 3hy6A1 SER 37 HA -0.14 -0.01 0.39 -0.75 4.49 3.98 3hy6A1 SER 37 HB2 -0.05 0.13 0.17 -0.04 3.95 4.15 3hy6A1 SER 37 HB3 -0.08 -0.04 -0.07 -0.04 3.93 3.70 3hy6A1 GLN 38 H -0.03 0.47 -0.21 -0.55 8.47 8.15 3hy6A1 GLN 38 HA -0.03 0.03 0.43 -0.75 4.36 4.04 3hy6A1 GLN 38 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 3hy6A1 GLN 38 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 3hy6A1 GLN 38 HG2 -0.01 0.31 0.13 -0.04 2.40 2.78 3hy6A1 GLN 38 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 3hy6A1 GLN 38 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 3hy6A1 GLN 38 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 3hy6A1 LYS 39 H -0.02 0.43 -0.21 -0.55 8.42 8.06 3hy6A1 LYS 39 HA 0.01 0.03 0.46 -0.75 4.32 4.07 3hy6A1 LYS 39 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 3hy6A1 LYS 39 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.68 3hy6A1 LYS 39 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 3hy6A1 LYS 39 HG3 -0.01 0.14 0.07 -0.04 1.46 1.61 3hy6A1 LYS 39 HD2 -0.02 -0.08 -0.20 -0.04 1.69 1.35 3hy6A1 LYS 39 HD3 -0.02 -0.07 -0.14 -0.04 1.68 1.40 3hy6A1 LYS 39 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.78 3hy6A1 LYS 39 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 3hy6A1 VAL 40 H -0.06 0.57 -0.22 -0.55 8.24 7.98 3hy6A1 VAL 40 HA 0.01 -0.01 0.49 -0.75 4.13 3.87 3hy6A1 VAL 40 HB -0.21 0.11 0.14 -0.04 2.12 2.12 3hy6A1 VAL 40 HG13 -0.37 -0.02 -0.16 -0.04 0.97 0.39 3hy6A1 VAL 40 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 3hy6A1 ILE 41 H -0.10 0.51 -0.07 -0.55 8.25 8.03 3hy6A1 ILE 41 HA -0.11 0.05 0.29 -0.75 4.18 3.65 3hy6A1 ILE 41 HB -0.01 0.06 0.08 -0.04 1.89 1.97 3hy6A1 ILE 41 HG12 -0.10 0.41 0.03 -0.04 1.49 1.79 3hy6A1 ILE 41 HG13 -0.05 -0.08 -0.05 -0.04 1.21 0.99 3hy6A1 ILE 41 HG23 0.07 -0.01 -0.02 -0.04 0.93 0.93 3hy6A1 ILE 41 HD13 -0.25 -0.05 -0.09 -0.04 0.88 0.45 3hy6A1 ALA 42 H 0.03 0.28 -0.45 -0.55 8.40 7.72 3hy6A1 ALA 42 HA 0.05 0.07 0.48 -0.75 4.34 4.19 3hy6A1 ALA 42 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3hy6A1 HIS 43 H 0.18 0.42 -0.60 -0.55 8.41 7.86 3hy6A1 HIS 43 HA 0.01 -0.01 0.33 -0.75 4.63 4.22 3hy6A1 HIS 43 HB2 0.03 0.25 0.23 -0.04 3.26 3.73 3hy6A1 HIS 43 HB3 0.11 0.01 0.18 -0.04 3.20 3.45 3hy6A1 HIS 43 HD2 0.02 0.06 -0.04 -0.04 6.97 6.97 3hy6A1 HIS 43 HE1 -0.15 0.03 -0.03 -0.04 7.75 7.55 3hy6A1 SER 44 H -0.32 0.13 0.20 -0.55 8.46 7.93 3hy6A1 SER 44 HA -0.02 0.17 0.43 -0.75 4.49 4.33 3hy6A1 SER 44 HB2 -0.08 0.03 0.03 -0.04 3.95 3.89 3hy6A1 SER 44 HB3 -0.10 0.07 0.12 -0.04 3.93 3.98 3hy6A1 GLU 45 H 0.07 0.06 -0.09 -0.55 8.60 8.09 3hy6A1 GLU 45 HA -0.12 0.14 0.52 -0.75 4.29 4.08 3hy6A1 GLU 45 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 3hy6A1 GLU 45 HB3 -0.33 0.05 -0.07 -0.04 1.99 1.61 3hy6A1 GLU 45 HG2 -0.41 -0.05 -0.01 -0.04 2.34 1.83 3hy6A1 GLU 45 HG3 -1.77 0.01 -0.02 -0.04 2.34 0.52 3hy6A1 TYR 46 H 0.35 0.04 -0.34 -0.55 8.29 7.79 3hy6A1 TYR 46 HA -0.02 0.03 0.44 -0.75 4.56 4.25 3hy6A1 TYR 46 HB2 0.04 -0.14 0.01 -0.04 3.06 2.94 3hy6A1 TYR 46 HB3 0.11 0.22 0.10 -0.04 2.98 3.37 3hy6A1 TYR 46 HD2 0.14 0.04 -0.13 -0.04 7.15 7.16 3hy6A1 TYR 46 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.72 3hy6A1 GLN 47 H 0.13 0.47 -0.12 -0.55 8.47 8.40 3hy6A1 GLN 47 HA -0.21 0.08 0.36 -0.75 4.36 3.84 3hy6A1 GLN 47 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 3hy6A1 GLN 47 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 3hy6A1 GLN 47 HG2 0.21 0.15 -0.04 -0.04 2.40 2.68 3hy6A1 GLN 47 HG3 0.07 -0.08 -0.04 -0.04 2.39 2.30 3hy6A1 GLN 47 HE21 0.21 -0.14 0.00 -0.04 6.97 7.00 3hy6A1 GLN 47 HE22 0.27 0.64 0.17 -0.04 7.69 8.73 3hy6A1 LYS 48 H -0.06 0.25 -0.39 -0.55 8.42 7.67 3hy6A1 LYS 48 HA -0.07 0.08 0.46 -0.75 4.32 4.04 3hy6A1 LYS 48 HB2 -0.07 0.01 0.05 -0.04 1.87 1.82 3hy6A1 LYS 48 HB3 -0.05 -0.08 0.04 -0.04 1.79 1.66 3hy6A1 LYS 48 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.31 3hy6A1 LYS 48 HG3 -0.05 0.11 0.05 -0.04 1.46 1.54 3hy6A1 LYS 48 HD2 -0.07 -0.01 -0.09 -0.04 1.69 1.47 3hy6A1 LYS 48 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.52 3hy6A1 LYS 48 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 3hy6A1 LYS 48 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 3hy6A1 SER 49 H -0.13 0.26 -0.37 -0.55 8.46 7.67 3hy6A1 SER 49 HA -0.06 -0.08 0.42 -0.75 4.49 4.02 3hy6A1 SER 49 HB2 -0.04 -0.18 -0.03 -0.04 3.95 3.66 3hy6A1 SER 49 HB3 -0.07 0.14 0.06 -0.04 3.93 4.03 3hy6A1 LYS 50 H -0.03 -0.02 0.25 -0.55 8.42 8.06 3hy6A1 LYS 50 HA -0.06 0.30 0.88 -0.75 4.32 4.68 3hy6A1 LYS 50 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 3hy6A1 LYS 50 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 3hy6A1 LYS 50 HG2 -0.03 0.04 -0.00 -0.04 1.46 1.43 3hy6A1 LYS 50 HG3 -0.04 0.16 -0.09 -0.04 1.46 1.45 3hy6A1 LYS 50 HD2 -0.02 -0.05 0.07 -0.04 1.69 1.66 3hy6A1 LYS 50 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3hy6A1 LYS 50 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 3hy6A1 LYS 50 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3hy6A1 ARG 51 H 0.01 -0.01 0.19 -0.55 8.46 8.10 3hy6A1 ARG 51 HA 0.12 0.27 1.02 -0.75 4.34 4.99 3hy6A1 ARG 51 HB2 0.05 -0.18 0.22 -0.04 1.90 1.95 3hy6A1 ARG 51 HB3 0.18 0.11 0.07 -0.04 1.80 2.11 3hy6A1 ARG 51 HG2 0.14 0.04 -0.04 -0.04 1.67 1.78 3hy6A1 ARG 51 HG3 0.05 -0.12 -0.20 -0.04 1.67 1.37 3hy6A1 ARG 51 HD2 0.06 0.00 -0.03 -0.04 3.22 3.21 3hy6A1 ARG 51 HD3 0.03 -0.04 -0.09 -0.04 3.22 3.09 3hy6A1 ILE 52 H 0.16 0.91 0.34 -0.55 8.25 9.11 3hy6A1 ILE 52 HA 0.10 0.21 1.19 -0.75 4.18 4.93 3hy6A1 ILE 52 HB 0.07 0.02 -0.28 -0.04 1.89 1.65 3hy6A1 ILE 52 HG12 0.26 -0.10 -0.45 -0.04 1.49 1.17 3hy6A1 ILE 52 HG13 0.16 0.11 -0.03 -0.04 1.21 1.41 3hy6A1 ILE 52 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 3hy6A1 ILE 52 HD13 0.65 -0.01 -0.17 -0.04 0.88 1.30 3hy6A1 SER 53 H 0.13 0.65 0.40 -0.55 8.46 9.08 3hy6A1 SER 53 HA 0.18 0.35 1.05 -0.75 4.49 5.31 3hy6A1 SER 53 HB2 0.07 -0.05 -0.03 -0.04 3.95 3.90 3hy6A1 SER 53 HB3 0.11 -0.01 0.19 -0.04 3.93 4.18 3hy6A1 ILE 54 H 0.11 0.64 0.30 -0.55 8.25 8.75 3hy6A1 ILE 54 HA 0.19 0.10 0.85 -0.75 4.18 4.58 3hy6A1 ILE 54 HB 0.06 0.00 -0.14 -0.04 1.89 1.77 3hy6A1 ILE 54 HG12 -0.44 0.19 -0.06 -0.04 1.49 1.13 3hy6A1 ILE 54 HG13 -0.55 -0.09 0.12 -0.04 1.21 0.66 3hy6A1 ILE 54 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.72 3hy6A1 ILE 54 HD13 -0.73 -0.02 -0.06 -0.04 0.88 0.02 3hy6A1 PHE 55 H -0.18 0.13 0.11 -0.55 8.34 7.85 3hy6A1 PHE 55 HA 0.05 0.15 0.83 -0.75 4.62 4.90 3hy6A1 PHE 55 HB2 0.07 0.04 0.02 -0.04 3.15 3.25 3hy6A1 PHE 55 HB3 0.12 0.02 0.05 -0.04 3.06 3.21 3hy6A1 PHE 55 HD2 0.02 0.13 -0.28 -0.04 7.28 7.12 3hy6A1 PHE 55 HE2 -0.02 0.05 -0.30 -0.04 7.38 7.08 3hy6A1 PHE 55 HZ -0.07 0.03 -0.06 -0.04 7.32 7.18 3hy6A1 LEU 56 H 0.19 0.20 0.17 -0.55 8.37 8.38 3hy6A1 LEU 56 HA 0.02 0.04 0.77 -0.75 4.35 4.42 3hy6A1 LEU 56 HB2 0.11 0.04 0.14 -0.04 1.64 1.89 3hy6A1 LEU 56 HB3 0.07 0.02 0.07 -0.04 1.64 1.75 3hy6A1 LEU 56 HG 0.07 -0.01 0.05 -0.04 1.64 1.71 3hy6A1 LEU 56 HD13 0.06 0.07 0.02 -0.04 0.93 1.03 3hy6A1 LEU 56 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3hy6A1 SER 57 H 0.06 0.02 0.14 -0.55 8.46 8.13 3hy6A1 SER 57 HA 0.30 -0.01 0.08 -0.75 4.49 4.11 3hy6A1 SER 57 HB2 0.07 -0.11 0.16 -0.04 3.95 4.03 3hy6A1 SER 57 HB3 0.14 0.29 -0.10 -0.04 3.93 4.21 3hy6A1 MET 58 H 0.15 0.04 0.14 -0.55 8.47 8.25 3hy6A1 MET 58 HA 0.13 0.26 0.76 -0.75 4.52 4.91 3hy6A1 MET 58 HB2 0.11 -0.06 0.05 -0.04 2.15 2.22 3hy6A1 MET 58 HB3 0.16 -0.09 0.15 -0.04 2.03 2.21 3hy6A1 MET 58 HG2 0.20 0.17 0.04 -0.04 2.63 2.99 3hy6A1 MET 58 HG3 0.12 0.05 0.01 -0.04 2.56 2.69 3hy6A1 MET 58 HE3 -0.28 -0.01 -0.02 -0.04 2.10 1.75 3hy6A1 GLN 59 H 0.12 0.19 0.14 -0.55 8.47 8.37 3hy6A1 GLN 59 HA 0.10 0.11 0.19 -0.75 4.36 4.01 3hy6A1 GLN 59 HB2 0.08 -0.00 0.08 -0.04 2.15 2.27 3hy6A1 GLN 59 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 3hy6A1 GLN 59 HG2 0.08 0.01 0.10 -0.04 2.40 2.54 3hy6A1 GLN 59 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 3hy6A1 GLN 59 HE21 0.05 -0.00 -0.00 -0.04 6.97 6.98 3hy6A1 GLN 59 HE22 0.06 0.05 0.03 -0.04 7.69 7.79 3hy6A1 ASP 60 H 0.13 -0.02 -0.35 -0.55 8.40 7.61 3hy6A1 ASP 60 HA 0.17 0.26 0.76 -0.75 4.63 5.07 3hy6A1 ASP 60 HB2 0.13 0.02 0.14 -0.04 2.71 2.95 3hy6A1 ASP 60 HB3 0.10 0.03 -0.04 -0.04 2.70 2.75 3hy6A1 GLU 61 H 0.20 0.52 -0.38 -0.55 8.60 8.39 3hy6A1 GLU 61 HA 0.07 0.16 0.92 -0.75 4.29 4.69 3hy6A1 GLU 61 HB2 0.15 0.01 0.03 -0.04 2.09 2.25 3hy6A1 GLU 61 HB3 0.16 0.10 -0.02 -0.04 1.99 2.19 3hy6A1 GLU 61 HG2 -0.04 0.10 -0.03 -0.04 2.34 2.33 3hy6A1 GLU 61 HG3 0.06 -0.10 -0.31 -0.04 2.34 1.94 3hy6A1 ILE 62 H -0.42 0.14 0.07 -0.55 8.25 7.50 3hy6A1 ILE 62 HA -0.29 -0.00 0.39 -0.75 4.18 3.52 3hy6A1 ILE 62 HB -0.11 0.07 -0.02 -0.04 1.89 1.79 3hy6A1 ILE 62 HG12 -1.08 -0.07 -0.16 -0.04 1.49 0.14 3hy6A1 ILE 62 HG13 -0.27 -0.01 -0.49 -0.04 1.21 0.40 3hy6A1 ILE 62 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 3hy6A1 ILE 62 HD13 -0.14 0.01 -0.22 -0.04 0.88 0.48 3hy6A1 GLU 63 H 0.05 0.08 0.16 -0.55 8.60 8.35 3hy6A1 GLU 63 HA 0.02 0.11 0.65 -0.75 4.29 4.32 3hy6A1 GLU 63 HB2 0.07 0.14 0.10 -0.04 2.09 2.35 3hy6A1 GLU 63 HB3 0.03 -0.03 0.16 -0.04 1.99 2.11 3hy6A1 GLU 63 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 3hy6A1 GLU 63 HG3 -0.02 -0.23 -0.17 -0.04 2.34 1.89 3hy6A1 THR 64 H -0.10 0.17 0.20 -0.55 8.28 8.01 3hy6A1 THR 64 HA -0.26 0.19 0.62 -0.75 4.39 4.19 3hy6A1 THR 64 HB -0.46 -0.05 0.12 -0.04 4.32 3.89 3hy6A1 THR 64 HG23 -0.85 0.05 -0.07 -0.04 1.22 0.31 3hy6A1 GLU 65 H -0.07 0.11 -0.13 -0.55 8.60 7.96 3hy6A1 GLU 65 HA -0.05 0.10 0.31 -0.75 4.29 3.90 3hy6A1 GLU 65 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 3hy6A1 GLU 65 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.94 3hy6A1 GLU 65 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 3hy6A1 GLU 65 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3hy6A1 GLU 66 H -0.06 0.13 -0.20 -0.55 8.60 7.92 3hy6A1 GLU 66 HA -0.03 0.10 0.45 -0.75 4.29 4.05 3hy6A1 GLU 66 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.06 3hy6A1 GLU 66 HB3 -0.06 0.02 0.01 -0.04 1.99 1.92 3hy6A1 GLU 66 HG2 -0.04 0.03 -0.08 -0.04 2.34 2.21 3hy6A1 GLU 66 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 3hy6A1 ILE 67 H -0.16 0.09 -0.25 -0.55 8.25 7.38 3hy6A1 ILE 67 HA -0.17 0.08 0.49 -0.75 4.18 3.83 3hy6A1 ILE 67 HB -0.39 0.11 0.11 -0.04 1.89 1.69 3hy6A1 ILE 67 HG12 -0.30 0.05 0.02 -0.04 1.49 1.22 3hy6A1 ILE 67 HG13 -0.24 -0.10 0.04 -0.04 1.21 0.87 3hy6A1 ILE 67 HG23 -0.55 0.01 -0.13 -0.04 0.93 0.22 3hy6A1 ILE 67 HD13 -0.47 0.00 -0.08 -0.04 0.88 0.29 3hy6A1 ILE 68 H -0.12 0.55 -0.07 -0.55 8.25 8.06 3hy6A1 ILE 68 HA -0.04 0.04 0.31 -0.75 4.18 3.73 3hy6A1 ILE 68 HB 0.01 0.07 0.09 -0.04 1.89 2.03 3hy6A1 ILE 68 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 3hy6A1 ILE 68 HG13 -0.15 0.05 -0.03 -0.04 1.21 1.05 3hy6A1 ILE 68 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.95 3hy6A1 ILE 68 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 3hy6A1 LYS 69 H 0.02 0.42 -0.21 -0.55 8.42 8.10 3hy6A1 LYS 69 HA 0.14 -0.01 0.45 -0.75 4.32 4.14 3hy6A1 LYS 69 HB2 0.02 0.14 0.16 -0.04 1.87 2.14 3hy6A1 LYS 69 HB3 0.04 -0.01 -0.02 -0.04 1.79 1.76 3hy6A1 LYS 69 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 3hy6A1 LYS 69 HG3 0.02 0.12 0.07 -0.04 1.46 1.63 3hy6A1 LYS 69 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3hy6A1 LYS 69 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 3hy6A1 LYS 69 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3hy6A1 LYS 69 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.83 3hy6A1 ASP 70 H 0.02 0.45 -0.15 -0.55 8.40 8.17 3hy6A1 ASP 70 HA 0.07 -0.00 0.43 -0.75 4.63 4.37 3hy6A1 ASP 70 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3hy6A1 ASP 70 HB3 0.05 0.09 0.12 -0.04 2.70 2.91 3hy6A1 ILE 71 H 0.06 0.68 -0.11 -0.55 8.25 8.33 3hy6A1 ILE 71 HA 0.07 0.06 0.31 -0.75 4.18 3.86 3hy6A1 ILE 71 HB -0.13 0.12 0.10 -0.04 1.89 1.94 3hy6A1 ILE 71 HG12 0.18 0.03 -0.11 -0.04 1.49 1.55 3hy6A1 ILE 71 HG13 0.19 0.05 -0.09 -0.04 1.21 1.32 3hy6A1 ILE 71 HG23 -0.47 -0.02 -0.30 -0.04 0.93 0.11 3hy6A1 ILE 71 HD13 0.03 -0.04 -0.21 -0.04 0.88 0.61 3hy6A1 PHE 72 H 0.13 0.38 -0.26 -0.55 8.34 8.04 3hy6A1 PHE 72 HA -0.01 0.14 0.42 -0.75 4.62 4.41 3hy6A1 PHE 72 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 3hy6A1 PHE 72 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 3hy6A1 PHE 72 HD2 -0.03 0.15 -0.03 -0.04 7.28 7.33 3hy6A1 PHE 72 HE2 -0.05 0.03 -0.22 -0.04 7.38 7.10 3hy6A1 PHE 72 HZ -0.06 -0.01 -0.35 -0.04 7.32 6.86 3hy6A1 GLN 73 H 0.12 0.41 -0.15 -0.55 8.47 8.30 3hy6A1 GLN 73 HA 0.07 0.00 0.57 -0.75 4.36 4.24 3hy6A1 GLN 73 HB2 0.06 0.12 0.19 -0.04 2.15 2.48 3hy6A1 GLN 73 HB3 0.04 -0.06 0.05 -0.04 2.02 2.02 3hy6A1 GLN 73 HG2 0.05 -0.06 0.06 -0.04 2.40 2.40 3hy6A1 GLN 73 HG3 0.07 0.15 0.08 -0.04 2.39 2.66 3hy6A1 GLN 73 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3hy6A1 GLN 73 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 3hy6A1 ARG 74 H 0.04 0.41 -0.31 -0.55 8.46 8.05 3hy6A1 ARG 74 HA 0.01 0.10 0.74 -0.75 4.34 4.44 3hy6A1 ARG 74 HB2 -0.02 0.07 0.05 -0.04 1.90 1.97 3hy6A1 ARG 74 HB3 -0.04 0.01 0.14 -0.04 1.80 1.87 3hy6A1 ARG 74 HG2 0.03 -0.04 -0.09 -0.04 1.67 1.53 3hy6A1 ARG 74 HG3 0.06 0.09 -0.05 -0.04 1.67 1.73 3hy6A1 ARG 74 HD2 0.04 0.04 -0.07 -0.04 3.22 3.20 3hy6A1 ARG 74 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3hy6A1 GLY 75 H 0.03 0.27 -0.55 -0.55 8.43 7.63 3hy6A1 GLY 75 HA2 0.03 0.02 0.31 -0.51 4.01 3.85 3hy6A1 GLY 75 HA3 0.00 -0.04 0.34 -0.51 4.01 3.79 3hy6A1 LYS 76 H -0.09 0.42 -0.09 -0.55 8.42 8.11 3hy6A1 LYS 76 HA -0.07 0.19 0.76 -0.75 4.32 4.44 3hy6A1 LYS 76 HB2 -0.15 -0.10 -0.04 -0.04 1.87 1.55 3hy6A1 LYS 76 HB3 -0.10 -0.05 -0.11 -0.04 1.79 1.48 3hy6A1 LYS 76 HG2 -0.13 0.13 0.02 -0.04 1.46 1.45 3hy6A1 LYS 76 HG3 -0.12 -0.01 -0.10 -0.04 1.46 1.18 3hy6A1 LYS 76 HD2 -0.17 -0.21 -0.10 -0.04 1.69 1.17 3hy6A1 LYS 76 HD3 -0.24 0.01 -0.15 -0.04 1.68 1.25 3hy6A1 LYS 76 HE2 -0.37 -0.11 -0.06 -0.04 2.99 2.40 3hy6A1 LYS 76 HE3 -1.41 -0.10 -0.11 -0.04 2.99 1.32 3hy6A1 ILE 77 H -0.04 0.75 0.39 -0.55 8.25 8.80 3hy6A1 ILE 77 HA -0.14 0.09 0.73 -0.75 4.18 4.10 3hy6A1 ILE 77 HB 0.10 -0.10 0.23 -0.04 1.89 2.07 3hy6A1 ILE 77 HG12 0.00 0.15 0.12 -0.04 1.49 1.73 3hy6A1 ILE 77 HG13 0.05 -0.04 0.03 -0.04 1.21 1.20 3hy6A1 ILE 77 HG23 -0.22 -0.01 -0.08 -0.04 0.93 0.58 3hy6A1 ILE 77 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 3hy6A1 CYS 78 H -0.33 0.23 0.18 -0.55 8.50 8.04 3hy6A1 CYS 78 HA -0.15 0.20 0.78 -0.75 4.58 4.66 3hy6A1 CYS 78 HB2 -0.80 0.06 -0.11 -0.04 2.97 2.09 3hy6A1 CYS 78 HB3 -0.30 0.02 0.07 -0.04 2.97 2.73 3hy6A1 PHE 79 H 0.13 0.79 0.44 -0.55 8.34 9.16 3hy6A1 PHE 79 HA -0.00 0.23 0.78 -0.75 4.62 4.88 3hy6A1 PHE 79 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.07 3hy6A1 PHE 79 HB3 -0.04 -0.15 -0.32 -0.04 3.06 2.52 3hy6A1 PHE 79 HD2 -0.01 0.06 -0.36 -0.04 7.28 6.93 3hy6A1 PHE 79 HE2 -0.00 0.01 -0.26 -0.04 7.38 7.08 3hy6A1 PHE 79 HZ 0.00 0.04 -0.17 -0.04 7.32 7.16 3hy6A1 ILE 80 H 0.08 0.68 0.31 -0.55 8.25 8.78 3hy6A1 ILE 80 HA 0.04 0.33 1.01 -0.75 4.18 4.80 3hy6A1 ILE 80 HB 0.02 0.03 0.15 -0.04 1.89 2.05 3hy6A1 ILE 80 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 3hy6A1 ILE 80 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.08 3hy6A1 ILE 80 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 3hy6A1 ILE 80 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 3hy6A1 PRO 81 HA -0.43 0.21 0.59 -0.51 4.44 4.30 3hy6A1 PRO 81 HB2 -0.59 -0.00 0.04 -0.04 2.28 1.69 3hy6A1 PRO 81 HB3 -0.87 -0.03 0.02 -0.04 2.02 1.10 3hy6A1 PRO 81 HG2 0.09 -0.05 0.08 -0.04 2.03 2.11 3hy6A1 PRO 81 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.96 3hy6A1 PRO 81 HD2 0.02 0.06 0.29 -0.04 3.68 4.01 3hy6A1 PRO 81 HD3 0.04 0.40 0.24 -0.04 3.65 4.29 3hy6A1 ARG 82 H -0.40 0.65 0.31 -0.55 8.46 8.46 3hy6A1 ARG 82 HA -0.15 0.15 0.54 -0.75 4.34 4.12 3hy6A1 ARG 82 HB2 -0.07 0.08 0.05 -0.04 1.90 1.91 3hy6A1 ARG 82 HB3 -0.13 -0.12 0.13 -0.04 1.80 1.64 3hy6A1 ARG 82 HG2 -0.03 -0.04 -0.24 -0.04 1.67 1.33 3hy6A1 ARG 82 HG3 0.01 0.13 -0.00 -0.04 1.67 1.77 3hy6A1 ARG 82 HD2 0.03 0.08 -0.12 -0.04 3.22 3.17 3hy6A1 ARG 82 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 3hy6A1 TYR 83 H -0.11 0.17 0.01 -0.55 8.29 7.80 3hy6A1 TYR 83 HA -0.48 0.15 0.72 -0.75 4.56 4.20 3hy6A1 TYR 83 HB2 -1.18 -0.04 -0.00 -0.04 3.06 1.80 3hy6A1 TYR 83 HB3 -1.18 0.06 -0.08 -0.04 2.98 1.73 3hy6A1 TYR 83 HD2 -1.10 0.03 -0.08 -0.04 7.15 5.96 3hy6A1 TYR 83 HE2 -0.32 0.01 -0.07 -0.04 6.85 6.42 3hy6A1 ARG 84 H -0.04 0.81 0.27 -0.55 8.46 8.94 3hy6A1 ARG 84 HA 0.13 0.11 0.79 -0.75 4.34 4.61 3hy6A1 ARG 84 HB2 0.23 0.07 0.21 -0.04 1.90 2.38 3hy6A1 ARG 84 HB3 0.17 -0.11 0.10 -0.04 1.80 1.91 3hy6A1 ARG 84 HG2 0.12 0.07 -0.19 -0.04 1.67 1.62 3hy6A1 ARG 84 HG3 0.44 -0.01 -0.09 -0.04 1.67 1.97 3hy6A1 ARG 84 HD2 0.12 0.01 -0.01 -0.04 3.22 3.30 3hy6A1 ARG 84 HD3 0.12 0.05 -0.05 -0.04 3.22 3.30 3hy6A1 PHE 85 H 0.40 0.21 0.05 -0.55 8.34 8.45 3hy6A1 PHE 85 HA 0.25 0.11 0.06 -0.75 4.62 4.29 3hy6A1 PHE 85 HB2 0.12 -0.01 0.08 -0.04 3.15 3.31 3hy6A1 PHE 85 HB3 0.16 0.04 0.05 -0.04 3.06 3.27 3hy6A1 PHE 85 HD2 0.18 0.05 0.02 -0.04 7.28 7.49 3hy6A1 PHE 85 HE2 0.06 0.05 -0.00 -0.04 7.38 7.44 3hy6A1 PHE 85 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.26 3hy6A1 GLN 86 H 0.20 -0.01 -0.35 -0.55 8.47 7.76 3hy6A1 GLN 86 HA 0.13 0.05 0.48 -0.75 4.36 4.26 3hy6A1 GLN 86 HB2 0.10 -0.04 0.05 -0.04 2.15 2.22 3hy6A1 GLN 86 HB3 0.08 0.02 -0.00 -0.04 2.02 2.07 3hy6A1 GLN 86 HG2 0.07 0.02 0.01 -0.04 2.40 2.47 3hy6A1 GLN 86 HG3 0.10 0.01 0.03 -0.04 2.39 2.49 3hy6A1 GLN 86 HE21 0.10 0.01 -0.00 -0.04 6.97 7.03 3hy6A1 GLN 86 HE22 0.07 0.03 -0.01 -0.04 7.69 7.75 3hy6A1 SER 87 H 0.14 0.28 -0.04 -0.55 8.46 8.30 3hy6A1 SER 87 HA 0.02 0.24 0.83 -0.75 4.49 4.83 3hy6A1 SER 87 HB2 0.03 -0.12 0.15 -0.04 3.95 3.97 3hy6A1 SER 87 HB3 0.04 0.04 -0.06 -0.04 3.93 3.91 3hy6A1 ASN 88 H -0.05 0.16 0.08 -0.55 8.53 8.17 3hy6A1 ASN 88 HA -0.83 0.13 0.73 -0.75 4.76 4.04 3hy6A1 ASN 88 HB2 -0.27 -0.04 0.02 -0.04 2.88 2.54 3hy6A1 ASN 88 HB3 -0.24 0.11 0.13 -0.04 2.79 2.75 3hy6A1 ASN 88 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 3hy6A1 ASN 88 HD22 -0.06 0.04 0.05 -0.04 7.74 7.72 3hy6A1 HIS 89 H 0.24 0.21 -0.58 -0.55 8.41 7.74 3hy6A1 HIS 89 HA 0.10 0.21 0.92 -0.75 4.63 5.11 3hy6A1 HIS 89 HB2 0.04 -0.01 -0.04 -0.04 3.26 3.22 3hy6A1 HIS 89 HB3 0.07 -0.03 0.08 -0.04 3.20 3.27 3hy6A1 HIS 89 HD2 0.03 0.03 0.01 -0.04 6.97 6.99 3hy6A1 HIS 89 HE1 0.01 -0.00 -0.15 -0.04 7.75 7.56 3hy6A1 MET 90 H -0.31 0.33 0.20 -0.55 8.47 8.15 3hy6A1 MET 90 HA -0.46 0.26 0.76 -0.75 4.52 4.33 3hy6A1 MET 90 HB2 -0.78 0.03 -0.07 -0.04 2.15 1.29 3hy6A1 MET 90 HB3 -0.46 -0.08 -0.27 -0.04 2.03 1.19 3hy6A1 MET 90 HG2 -0.25 0.03 -0.08 -0.04 2.63 2.29 3hy6A1 MET 90 HG3 -0.64 0.04 -0.37 -0.04 2.56 1.55 3hy6A1 MET 90 HE3 -1.06 0.02 -0.12 -0.04 2.10 0.91 3hy6A1 ASP 91 H -0.36 0.50 0.26 -0.55 8.40 8.25 3hy6A1 ASP 91 HA -0.09 0.18 0.71 -0.75 4.63 4.68 3hy6A1 ASP 91 HB2 -0.09 0.05 -0.05 -0.04 2.71 2.57 3hy6A1 ASP 91 HB3 -0.04 -0.06 0.07 -0.04 2.70 2.63 3hy6A1 MET 92 H -0.09 0.12 0.10 -0.55 8.47 8.05 3hy6A1 MET 92 HA -0.18 0.34 0.73 -0.75 4.52 4.66 3hy6A1 MET 92 HB2 -0.14 -0.12 0.06 -0.04 2.15 1.90 3hy6A1 MET 92 HB3 -0.03 0.07 -0.18 -0.04 2.03 1.86 3hy6A1 MET 92 HG2 -1.03 -0.08 -0.34 -0.04 2.63 1.14 3hy6A1 MET 92 HG3 -0.36 0.04 -0.18 -0.04 2.56 2.03 3hy6A1 MET 92 HE3 -0.65 -0.01 -0.20 -0.04 2.10 1.21 3hy6A1 VAL 93 H 0.03 0.87 0.26 -0.55 8.24 8.85 3hy6A1 VAL 93 HA 0.19 0.27 0.92 -0.75 4.13 4.76 3hy6A1 VAL 93 HB 0.05 0.04 -0.05 -0.04 2.12 2.12 3hy6A1 VAL 93 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 3hy6A1 VAL 93 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 3hy6A1 ARG 94 H 0.16 0.49 0.28 -0.55 8.46 8.83 3hy6A1 ARG 94 HA -0.43 0.23 0.62 -0.75 4.34 4.01 3hy6A1 ARG 94 HB2 -0.20 -0.02 0.06 -0.04 1.90 1.70 3hy6A1 ARG 94 HB3 -0.04 -0.14 0.18 -0.04 1.80 1.75 3hy6A1 ARG 94 HG2 -0.14 -0.06 -0.34 -0.04 1.67 1.09 3hy6A1 ARG 94 HG3 -0.50 0.19 0.03 -0.04 1.67 1.35 3hy6A1 ARG 94 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 3hy6A1 ARG 94 HD3 -0.05 -0.08 -0.04 -0.04 3.22 3.01 3hy6A1 ILE 95 H -0.10 0.48 0.34 -0.55 8.25 8.42 3hy6A1 ILE 95 HA 0.00 0.14 0.88 -0.75 4.18 4.45 3hy6A1 ILE 95 HB 0.06 -0.11 0.07 -0.04 1.89 1.86 3hy6A1 ILE 95 HG12 0.05 0.04 -0.08 -0.04 1.49 1.46 3hy6A1 ILE 95 HG13 0.26 0.03 -0.06 -0.04 1.21 1.41 3hy6A1 ILE 95 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 3hy6A1 ILE 95 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 3hy6A1 GLU 96 H -0.02 0.07 0.15 -0.55 8.60 8.26 3hy6A1 GLU 96 HA 0.13 0.31 0.87 -0.75 4.29 4.84 3hy6A1 GLU 96 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.98 3hy6A1 GLU 96 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 3hy6A1 GLU 96 HG2 -0.01 -0.06 -0.21 -0.04 2.34 2.02 3hy6A1 GLU 96 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3hy6A1 SER 97 H -0.27 0.16 0.06 -0.55 8.46 7.87 3hy6A1 SER 97 HA -1.48 0.25 0.42 -0.75 4.49 2.92 3hy6A1 SER 97 HB2 -0.34 0.04 0.18 -0.04 3.95 3.79 3hy6A1 SER 97 HB3 -0.27 0.25 -0.11 -0.04 3.93 3.77 3hy6A1 PRO 98 HA -0.07 0.12 0.51 -0.51 4.44 4.49 3hy6A1 PRO 98 HB2 -0.08 0.03 -0.04 -0.04 2.28 2.15 3hy6A1 PRO 98 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 3hy6A1 PRO 98 HG2 -0.07 0.08 0.06 -0.04 2.03 2.06 3hy6A1 PRO 98 HG3 0.07 0.14 -0.03 -0.04 2.03 2.17 3hy6A1 PRO 98 HD2 -0.34 0.09 0.22 -0.04 3.68 3.60 3hy6A1 PRO 98 HD3 -1.04 0.24 0.17 -0.04 3.65 2.98 3hy6A1 GLU 99 H -0.19 0.14 -0.20 -0.55 8.60 7.81 3hy6A1 GLU 99 HA -0.06 0.14 0.38 -0.75 4.29 4.00 3hy6A1 GLU 99 HB2 -0.10 0.01 0.02 -0.04 2.09 1.98 3hy6A1 GLU 99 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 3hy6A1 GLU 99 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.30 3hy6A1 GLU 99 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.23 3hy6A1 GLU 100 H -0.13 0.12 -0.36 -0.55 8.60 7.70 3hy6A1 GLU 100 HA -0.04 0.10 0.42 -0.75 4.29 4.01 3hy6A1 GLU 100 HB2 -0.07 0.00 0.06 -0.04 2.09 2.05 3hy6A1 GLU 100 HB3 -0.08 0.11 0.10 -0.04 1.99 2.08 3hy6A1 GLU 100 HG2 -0.01 0.06 -0.32 -0.04 2.34 2.02 3hy6A1 GLU 100 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 3hy6A1 ILE 101 H -0.04 0.23 -0.39 -0.55 8.25 7.50 3hy6A1 ILE 101 HA 0.01 0.04 0.32 -0.75 4.18 3.79 3hy6A1 ILE 101 HB -0.00 0.22 0.10 -0.04 1.89 2.17 3hy6A1 ILE 101 HG12 0.03 0.01 -0.01 -0.04 1.49 1.49 3hy6A1 ILE 101 HG13 0.01 -0.04 0.04 -0.04 1.21 1.18 3hy6A1 ILE 101 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 3hy6A1 ILE 101 HD13 0.06 -0.00 0.02 -0.04 0.88 0.91 3hy6A1 SER 102 H -0.02 0.24 -0.48 -0.55 8.46 7.65 3hy6A1 SER 102 HA 0.01 0.07 0.30 -0.75 4.49 4.11 3hy6A1 SER 102 HB2 -0.02 0.20 0.11 -0.04 3.95 4.20 3hy6A1 SER 102 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 3hy6A1 LEU 103 H -0.01 0.33 -0.36 -0.55 8.37 7.78 3hy6A1 LEU 103 HA 0.00 0.15 0.77 -0.75 4.35 4.52 3hy6A1 LEU 103 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 3hy6A1 LEU 103 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 3hy6A1 LEU 103 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 3hy6A1 LEU 103 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3hy6A1 LEU 103 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.68 3hy6A1 LEU 104 H 0.01 0.20 -0.16 -0.55 8.37 7.88 3hy6A1 LEU 104 HA 0.02 -0.02 0.43 -0.75 4.35 4.03 3hy6A1 LEU 104 HB2 0.03 0.10 0.05 -0.04 1.64 1.78 3hy6A1 LEU 104 HB3 0.04 0.08 -0.09 -0.04 1.64 1.63 3hy6A1 LEU 104 HG 0.01 0.13 -0.06 -0.04 1.64 1.68 3hy6A1 LEU 104 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.72 3hy6A1 LEU 104 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 3hy6A1 PRO 105 HA 0.03 0.10 0.60 -0.51 4.44 4.66 3hy6A1 PRO 105 HB2 0.04 0.06 -0.00 -0.04 2.28 2.34 3hy6A1 PRO 105 HB3 0.03 -0.00 0.14 -0.04 2.02 2.15 3hy6A1 PRO 105 HG2 0.05 0.22 0.08 -0.04 2.03 2.33 3hy6A1 PRO 105 HG3 0.03 -0.10 0.14 -0.04 2.03 2.06 3hy6A1 PRO 105 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 3hy6A1 PRO 105 HD3 0.02 0.14 0.21 -0.04 3.65 3.99 3hy6A1 LYS 106 H 0.04 0.13 0.15 -0.55 8.42 8.18 3hy6A1 LYS 106 HA 0.08 0.27 0.80 -0.75 4.32 4.72 3hy6A1 LYS 106 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 3hy6A1 LYS 106 HB3 0.07 -0.11 -0.17 -0.04 1.79 1.54 3hy6A1 LYS 106 HG2 0.06 -0.02 -0.51 -0.04 1.46 0.96 3hy6A1 LYS 106 HG3 0.05 0.09 -0.47 -0.04 1.46 1.09 3hy6A1 LYS 106 HD2 0.03 0.06 -0.11 -0.04 1.69 1.63 3hy6A1 LYS 106 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.52 3hy6A1 LYS 106 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 3hy6A1 LYS 106 HE3 0.06 0.03 -0.28 -0.04 2.99 2.76 3hy6A1 THR 107 H 0.13 0.46 0.16 -0.55 8.28 8.49 3hy6A1 THR 107 HA 0.02 0.20 0.72 -0.75 4.39 4.58 3hy6A1 THR 107 HB -0.07 -0.09 0.19 -0.04 4.32 4.31 3hy6A1 THR 107 HG23 0.36 0.10 0.01 -0.04 1.22 1.65 3hy6A1 SER 108 H -0.22 0.18 0.16 -0.55 8.46 8.03 3hy6A1 SER 108 HA -0.10 0.16 0.41 -0.75 4.49 4.21 3hy6A1 SER 108 HB2 -0.23 0.05 0.14 -0.04 3.95 3.87 3hy6A1 SER 108 HB3 -0.19 0.03 0.13 -0.04 3.93 3.85 3hy6A1 TRP 109 H 0.30 -0.01 -0.43 -0.55 7.97 7.28 3hy6A1 TRP 109 HA -0.01 0.20 0.71 -0.75 4.62 4.77 3hy6A1 TRP 109 HB2 0.05 -0.03 -0.01 -0.04 3.23 3.20 3hy6A1 TRP 109 HB3 0.02 0.03 0.09 -0.04 3.23 3.33 3hy6A1 TRP 109 HD1 0.00 -0.10 -0.05 -0.04 7.22 7.03 3hy6A1 TRP 109 HE1 0.21 0.03 -0.05 -0.04 10.20 10.35 3hy6A1 TRP 109 HE3 0.01 -0.00 0.03 -0.04 7.59 7.58 3hy6A1 TRP 109 HZ2 0.07 0.02 -0.03 -0.04 7.44 7.46 3hy6A1 TRP 109 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.10 3hy6A1 TRP 109 HH2 0.02 0.03 -0.00 -0.04 7.19 7.19 3hy6A1 ASN 110 H 0.09 0.44 -0.40 -0.55 8.53 8.12 3hy6A1 ASN 110 HA 0.07 0.09 0.22 -0.75 4.76 4.39 3hy6A1 ASN 110 HB2 0.07 0.08 -0.31 -0.04 2.88 2.67 3hy6A1 ASN 110 HB3 0.06 -0.01 0.23 -0.04 2.79 3.03 3hy6A1 ASN 110 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3hy6A1 ASN 110 HD22 -0.01 -0.00 -0.26 -0.04 7.74 7.42 3hy6A1 ILE 111 H 0.18 -0.06 -0.18 -0.55 8.25 7.64 3hy6A1 ILE 111 HA 0.12 0.27 0.82 -0.75 4.18 4.64 3hy6A1 ILE 111 HB 0.20 -0.19 -0.04 -0.04 1.89 1.82 3hy6A1 ILE 111 HG12 0.21 0.10 -0.40 -0.04 1.49 1.35 3hy6A1 ILE 111 HG13 0.14 -0.09 -0.11 -0.04 1.21 1.11 3hy6A1 ILE 111 HG23 0.16 0.04 -0.12 -0.04 0.93 0.97 3hy6A1 ILE 111 HD13 0.13 0.04 -0.23 -0.04 0.88 0.78 3hy6A1 PRO 112 HA 0.08 0.28 0.41 -0.51 4.44 4.70 3hy6A1 PRO 112 HB2 0.06 -0.07 0.01 -0.04 2.28 2.23 3hy6A1 PRO 112 HB3 0.05 0.18 0.03 -0.04 2.02 2.24 3hy6A1 PRO 112 HG2 0.05 -0.04 0.03 -0.04 2.03 2.04 3hy6A1 PRO 112 HG3 0.05 0.10 -0.02 -0.04 2.03 2.13 3hy6A1 PRO 112 HD2 0.09 0.03 0.15 -0.04 3.68 3.91 3hy6A1 PRO 112 HD3 0.08 0.22 0.19 -0.04 3.65 4.11 3hy6A1 GLN 113 H 0.08 0.70 0.25 -0.55 8.47 8.95 3hy6A1 GLN 113 HA 0.05 0.07 0.29 -0.75 4.36 4.02 3hy6A1 GLN 113 HB2 0.04 0.05 0.25 -0.04 2.15 2.46 3hy6A1 GLN 113 HB3 0.12 0.11 0.07 -0.04 2.02 2.27 3hy6A1 GLN 113 HG2 0.17 -0.08 -0.10 -0.04 2.40 2.35 3hy6A1 GLN 113 HG3 0.11 0.17 -0.26 -0.04 2.39 2.38 3hy6A1 GLN 113 HE21 0.21 0.32 0.08 -0.04 6.97 7.54 3hy6A1 GLN 113 HE22 0.18 0.03 -0.05 -0.04 7.69 7.81 3hy6A1 PRO 114 HA 0.03 -0.03 0.50 -0.51 4.44 4.43 3hy6A1 PRO 114 HB2 0.03 0.09 0.01 -0.04 2.28 2.37 3hy6A1 PRO 114 HB3 0.02 0.00 0.06 -0.04 2.02 2.07 3hy6A1 PRO 114 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 3hy6A1 PRO 114 HG3 0.02 0.02 0.00 -0.04 2.03 2.03 3hy6A1 PRO 114 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 3hy6A1 PRO 114 HD3 0.03 0.12 0.08 -0.04 3.65 3.83 3hy6A1 GLY 115 H 0.04 0.04 0.20 -0.55 8.43 8.16 3hy6A1 GLY 115 HA2 0.06 0.13 0.42 -0.51 4.01 4.11 3hy6A1 GLY 115 HA3 0.04 -0.04 0.37 -0.51 4.01 3.87 3hy6A1 GLU 116 H 0.05 0.11 0.15 -0.55 8.60 8.36 3hy6A1 GLU 116 HA 0.05 0.15 0.29 -0.75 4.29 4.02 3hy6A1 GLU 116 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 3hy6A1 GLU 116 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 3hy6A1 GLU 116 HG2 0.08 0.06 0.04 -0.04 2.34 2.48 3hy6A1 GLU 116 HG3 0.07 -0.02 0.11 -0.04 2.34 2.45 3hy6A1 GLY 117 H 0.03 0.02 -0.17 -0.55 8.43 7.77 3hy6A1 GLY 117 HA2 0.03 0.17 0.56 -0.51 4.01 4.25 3hy6A1 GLY 117 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 3hy6A1 ASP 118 H 0.03 0.41 -0.54 -0.55 8.40 7.75 3hy6A1 ASP 118 HA 0.02 0.04 0.49 -0.75 4.63 4.43 3hy6A1 ASP 118 HB2 0.02 -0.13 0.01 -0.04 2.71 2.57 3hy6A1 ASP 118 HB3 0.03 0.14 0.06 -0.04 2.70 2.89 3hy6A1 VAL 119 H 0.02 0.16 0.15 -0.55 8.24 8.02 3hy6A1 VAL 119 HA 0.03 0.06 0.33 -0.75 4.13 3.79 3hy6A1 VAL 119 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 3hy6A1 VAL 119 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 3hy6A1 VAL 119 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 3hy6A1 ARG 120 H 0.03 0.18 0.19 -0.55 8.46 8.31 3hy6A1 ARG 120 HA 0.03 0.18 0.93 -0.75 4.34 4.73 3hy6A1 ARG 120 HB2 0.04 -0.03 -0.01 -0.04 1.90 1.85 3hy6A1 ARG 120 HB3 0.05 -0.00 -0.01 -0.04 1.80 1.80 3hy6A1 ARG 120 HG2 0.03 0.08 -0.46 -0.04 1.67 1.27 3hy6A1 ARG 120 HG3 0.03 -0.01 -0.09 -0.04 1.67 1.56 3hy6A1 ARG 120 HD2 0.02 0.09 -0.07 -0.04 3.22 3.22 3hy6A1 ARG 120 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 3hy6A1 GLU 121 H 0.06 0.18 0.16 -0.55 8.60 8.46 3hy6A1 GLU 121 HA 0.08 0.07 0.64 -0.75 4.29 4.32 3hy6A1 GLU 121 HB2 0.07 0.03 0.13 -0.04 2.09 2.28 3hy6A1 GLU 121 HB3 0.13 -0.05 0.15 -0.04 1.99 2.18 3hy6A1 GLU 121 HG2 0.19 0.05 -0.22 -0.04 2.34 2.32 3hy6A1 GLU 121 HG3 0.10 0.02 -0.00 -0.04 2.34 2.41 3hy6A1 GLU 122 H 0.06 0.17 0.17 -0.55 8.60 8.46 3hy6A1 GLU 122 HA 0.08 0.35 0.92 -0.75 4.29 4.89 3hy6A1 GLU 122 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 3hy6A1 GLU 122 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.92 3hy6A1 GLU 122 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 3hy6A1 GLU 122 HG3 0.04 0.16 -0.07 -0.04 2.34 2.43 3hy6A1 ALA 123 H -0.21 0.71 0.26 -0.55 8.40 8.61 3hy6A1 ALA 123 HA -0.92 0.13 0.21 -0.75 4.34 3.01 3hy6A1 ALA 123 HB3 -0.78 0.02 -0.09 -0.04 1.41 0.52 3hy6A1 LEU 124 H -0.17 0.08 -0.24 -0.55 8.37 7.50 3hy6A1 LEU 124 HA -0.24 0.08 0.48 -0.75 4.35 3.92 3hy6A1 LEU 124 HB2 -0.27 -0.03 0.02 -0.04 1.64 1.31 3hy6A1 LEU 124 HB3 -0.80 0.09 0.08 -0.04 1.64 0.97 3hy6A1 LEU 124 HG -0.19 -0.12 -0.05 -0.04 1.64 1.23 3hy6A1 LEU 124 HD13 -0.42 0.03 -0.12 -0.04 0.93 0.38 3hy6A1 LEU 124 HD23 -0.26 0.02 -0.01 -0.04 0.89 0.60 3hy6A1 SER 125 H -0.08 0.45 -0.36 -0.55 8.46 7.93 3hy6A1 SER 125 HA 0.03 0.23 0.93 -0.75 4.49 4.92 3hy6A1 SER 125 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 3hy6A1 SER 125 HB3 0.00 -0.05 0.04 -0.04 3.93 3.87 3hy6A1 THR 126 H -0.04 0.23 -0.20 -0.55 8.28 7.72 3hy6A1 THR 126 HA 0.04 0.19 0.85 -0.75 4.39 4.71 3hy6A1 THR 126 HB 0.09 0.02 0.17 -0.04 4.32 4.55 3hy6A1 THR 126 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 3hy6A1 GLY 127 H 0.00 0.03 -0.09 -0.55 8.43 7.82 3hy6A1 GLY 127 HA2 0.02 -0.00 0.22 -0.51 4.01 3.74 3hy6A1 GLY 127 HA3 0.01 0.21 0.86 -0.51 4.01 4.58 3hy6A1 GLY 128 H -0.10 0.32 0.20 -0.55 8.43 8.30 3hy6A1 GLY 128 HA2 -0.14 -0.11 0.10 -0.51 4.01 3.36 3hy6A1 GLY 128 HA3 -0.05 0.13 0.45 -0.51 4.01 4.02 3hy6A1 LEU 129 H -0.05 0.24 0.12 -0.55 8.37 8.13 3hy6A1 LEU 129 HA -0.03 0.17 0.83 -0.75 4.35 4.57 3hy6A1 LEU 129 HB2 0.01 -0.00 -0.09 -0.04 1.64 1.52 3hy6A1 LEU 129 HB3 0.02 0.03 -0.15 -0.04 1.64 1.50 3hy6A1 LEU 129 HG -0.17 -0.11 -0.63 -0.04 1.64 0.70 3hy6A1 LEU 129 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.78 3hy6A1 LEU 129 HD23 -0.10 0.00 -0.35 -0.04 0.89 0.39 3hy6A1 ASP 130 H 0.02 0.44 0.33 -0.55 8.40 8.63 3hy6A1 ASP 130 HA 0.01 0.18 0.74 -0.75 4.63 4.81 3hy6A1 ASP 130 HB2 -0.00 0.02 0.27 -0.04 2.71 2.95 3hy6A1 ASP 130 HB3 -0.01 0.04 0.13 -0.04 2.70 2.81 3hy6A1 LEU 131 H 0.02 0.35 0.24 -0.55 8.37 8.43 3hy6A1 LEU 131 HA 0.02 0.29 1.01 -0.75 4.35 4.91 3hy6A1 LEU 131 HB2 -0.04 0.06 -0.21 -0.04 1.64 1.42 3hy6A1 LEU 131 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.54 3hy6A1 LEU 131 HG -0.41 -0.02 -0.42 -0.04 1.64 0.76 3hy6A1 LEU 131 HD13 -0.06 0.03 -0.19 -0.04 0.93 0.67 3hy6A1 LEU 131 HD23 -0.40 -0.01 -0.18 -0.04 0.89 0.27 3hy6A1 ILE 132 H -0.04 0.82 0.29 -0.55 8.25 8.78 3hy6A1 ILE 132 HA 0.07 0.22 1.06 -0.75 4.18 4.78 3hy6A1 ILE 132 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 3hy6A1 ILE 132 HG12 0.12 -0.00 -0.15 -0.04 1.49 1.41 3hy6A1 ILE 132 HG13 0.07 -0.04 -0.41 -0.04 1.21 0.79 3hy6A1 ILE 132 HG23 0.23 -0.01 -0.23 -0.04 0.93 0.88 3hy6A1 ILE 132 HD13 0.19 0.00 -0.14 -0.04 0.88 0.89 3hy6A1 PHE 133 H 0.20 0.57 0.25 -0.55 8.34 8.81 3hy6A1 PHE 133 HA 0.04 0.35 0.92 -0.75 4.62 5.17 3hy6A1 PHE 133 HB2 0.01 -0.07 0.29 -0.04 3.15 3.34 3hy6A1 PHE 133 HB3 0.06 -0.04 0.03 -0.04 3.06 3.06 3hy6A1 PHE 133 HD2 -0.03 0.09 -0.05 -0.04 7.28 7.26 3hy6A1 PHE 133 HE2 -0.02 0.01 -0.12 -0.04 7.38 7.21 3hy6A1 PHE 133 HZ -0.13 0.04 -0.11 -0.04 7.32 7.08 3hy6A1 MET 134 H 0.13 0.56 0.11 -0.55 8.47 8.72 3hy6A1 MET 134 HA -0.23 0.15 0.67 -0.75 4.52 4.35 3hy6A1 MET 134 HB2 -0.02 -0.09 -0.06 -0.04 2.15 1.93 3hy6A1 MET 134 HB3 -0.07 0.06 -0.07 -0.04 2.03 1.90 3hy6A1 MET 134 HG2 0.00 0.13 -0.28 -0.04 2.63 2.45 3hy6A1 MET 134 HG3 -0.01 -0.04 -0.17 -0.04 2.56 2.30 3hy6A1 MET 134 HE3 -0.01 -0.00 -0.12 -0.04 2.10 1.93 3hy6A1 PRO 135 HA -0.41 0.20 0.79 -0.51 4.44 4.51 3hy6A1 PRO 135 HB2 -0.63 -0.02 0.03 -0.04 2.28 1.62 3hy6A1 PRO 135 HB3 -2.27 0.04 0.06 -0.04 2.02 -0.19 3hy6A1 PRO 135 HG2 -0.59 -0.07 -0.05 -0.04 2.03 1.28 3hy6A1 PRO 135 HG3 -0.56 0.04 0.02 -0.04 2.03 1.49 3hy6A1 PRO 135 HD2 -1.38 0.02 0.20 -0.04 3.68 2.47 3hy6A1 PRO 135 HD3 -0.41 0.32 0.19 -0.04 3.65 3.70 3hy6A1 GLY 136 H -0.14 0.32 0.18 -0.55 8.43 8.24 3hy6A1 GLY 136 HA2 -0.21 -0.14 0.34 -0.51 4.01 3.49 3hy6A1 GLY 136 HA3 -0.40 0.14 0.38 -0.51 4.01 3.61 3hy6A1 LEU 137 H -0.23 0.41 0.34 -0.55 8.37 8.34 3hy6A1 LEU 137 HA -0.07 0.10 0.71 -0.75 4.35 4.35 3hy6A1 LEU 137 HB2 -0.11 0.11 0.09 -0.04 1.64 1.69 3hy6A1 LEU 137 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 3hy6A1 LEU 137 HG -0.05 -0.16 -0.14 -0.04 1.64 1.25 3hy6A1 LEU 137 HD13 -0.00 0.04 0.02 -0.04 0.93 0.95 3hy6A1 LEU 137 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 3hy6A1 GLY 138 H -0.43 0.34 0.25 -0.55 8.43 8.04 3hy6A1 GLY 138 HA2 -0.17 0.31 0.75 -0.51 4.01 4.39 3hy6A1 GLY 138 HA3 -0.17 0.00 0.29 -0.51 4.01 3.62 3hy6A1 PHE 139 H 0.08 0.69 0.26 -0.55 8.34 8.81 3hy6A1 PHE 139 HA -0.01 0.27 0.89 -0.75 4.62 5.01 3hy6A1 PHE 139 HB2 -0.02 -0.03 -0.12 -0.04 3.15 2.95 3hy6A1 PHE 139 HB3 0.00 0.09 -0.00 -0.04 3.06 3.11 3hy6A1 PHE 139 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 3hy6A1 PHE 139 HE2 -0.08 0.05 -0.27 -0.04 7.38 7.04 3hy6A1 PHE 139 HZ -0.13 -0.04 -0.51 -0.04 7.32 6.60 3hy6A1 ASP 140 H 0.13 0.34 0.14 -0.55 8.40 8.45 3hy6A1 ASP 140 HA 0.07 0.38 0.89 -0.75 4.63 5.23 3hy6A1 ASP 140 HB2 0.14 0.19 0.08 -0.04 2.71 3.08 3hy6A1 ASP 140 HB3 0.06 -0.09 -0.25 -0.04 2.70 2.38 3hy6A1 LYS 141 H 0.13 0.30 0.16 -0.55 8.42 8.45 3hy6A1 LYS 141 HA 0.08 0.16 0.48 -0.75 4.32 4.28 3hy6A1 LYS 141 HB2 -0.01 0.02 0.11 -0.04 1.87 1.94 3hy6A1 LYS 141 HB3 -0.00 0.04 0.16 -0.04 1.79 1.94 3hy6A1 LYS 141 HG2 0.12 0.04 -0.02 -0.04 1.46 1.56 3hy6A1 LYS 141 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 3hy6A1 LYS 141 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 3hy6A1 LYS 141 HD3 0.07 0.00 0.01 -0.04 1.68 1.73 3hy6A1 LYS 141 HE2 0.15 0.01 -0.04 -0.04 2.99 3.06 3hy6A1 LYS 141 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 3hy6A1 HIS 142 H 0.26 -0.03 -0.35 -0.55 8.41 7.75 3hy6A1 HIS 142 HA 0.03 0.24 0.77 -0.75 4.63 4.91 3hy6A1 HIS 142 HB2 0.02 -0.12 0.01 -0.04 3.26 3.13 3hy6A1 HIS 142 HB3 0.02 0.06 0.12 -0.04 3.20 3.36 3hy6A1 HIS 142 HD2 0.02 -0.09 0.05 -0.04 6.97 6.91 3hy6A1 HIS 142 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3hy6A1 GLY 143 H 0.11 0.34 -0.31 -0.55 8.43 8.03 3hy6A1 GLY 143 HA2 0.08 0.02 0.20 -0.51 4.01 3.80 3hy6A1 GLY 143 HA3 0.05 0.34 0.59 -0.51 4.01 4.48 3hy6A1 ASN 144 H 0.11 -0.06 -0.33 -0.55 8.53 7.71 3hy6A1 ASN 144 HA 0.05 0.12 0.52 -0.75 4.76 4.69 3hy6A1 ASN 144 HB2 0.03 -0.17 -0.01 -0.04 2.88 2.70 3hy6A1 ASN 144 HB3 0.01 0.09 -0.11 -0.04 2.79 2.74 3hy6A1 ASN 144 HD21 -0.05 0.07 -0.04 -0.04 7.03 6.96 3hy6A1 ASN 144 HD22 -0.02 -0.13 -0.01 -0.04 7.74 7.53 3hy6A1 ARG 145 H 0.02 0.19 0.10 -0.55 8.46 8.21 3hy6A1 ARG 145 HA -0.10 0.29 1.02 -0.75 4.34 4.80 3hy6A1 ARG 145 HB2 0.14 0.08 -0.11 -0.04 1.90 1.97 3hy6A1 ARG 145 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 3hy6A1 ARG 145 HG2 -0.22 -0.16 -0.35 -0.04 1.67 0.90 3hy6A1 ARG 145 HG3 -0.41 0.08 -0.09 -0.04 1.67 1.21 3hy6A1 ARG 145 HD2 -0.01 0.36 -0.06 -0.04 3.22 3.48 3hy6A1 ARG 145 HD3 0.17 0.01 -0.14 -0.04 3.22 3.23 3hy6A1 LEU 146 H -0.40 0.94 0.31 -0.55 8.37 8.68 3hy6A1 LEU 146 HA -0.10 0.12 0.94 -0.75 4.35 4.55 3hy6A1 LEU 146 HB2 -0.11 0.03 -0.03 -0.04 1.64 1.49 3hy6A1 LEU 146 HB3 -0.20 -0.06 0.22 -0.04 1.64 1.56 3hy6A1 LEU 146 HG -0.10 0.05 -0.08 -0.04 1.64 1.46 3hy6A1 LEU 146 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 3hy6A1 LEU 146 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.74 3hy6A1 GLY 147 H -0.08 0.13 0.06 -0.55 8.43 8.00 3hy6A1 GLY 147 HA2 -0.13 0.13 0.72 -0.51 4.01 4.23 3hy6A1 GLY 147 HA3 -0.04 -0.11 0.40 -0.51 4.01 3.75 3hy6A1 ARG 148 H -0.03 0.05 0.17 -0.55 8.46 8.09 3hy6A1 ARG 148 HA -0.01 0.28 0.62 -0.75 4.34 4.48 3hy6A1 ARG 148 HB2 -0.07 -0.10 0.09 -0.04 1.90 1.78 3hy6A1 ARG 148 HB3 0.03 0.11 0.14 -0.04 1.80 2.03 3hy6A1 ARG 148 HG2 -0.01 0.11 -0.03 -0.04 1.67 1.69 3hy6A1 ARG 148 HG3 -0.09 -0.13 -0.05 -0.04 1.67 1.37 3hy6A1 ARG 148 HD2 -0.34 -0.04 -0.01 -0.04 3.22 2.79 3hy6A1 ARG 148 HD3 -0.19 0.06 -0.01 -0.04 3.22 3.04 3hy6A1 GLY 149 H -0.01 -0.13 -0.15 -0.55 8.43 7.59 3hy6A1 GLY 149 HA2 -0.01 0.06 0.22 -0.51 4.01 3.77 3hy6A1 GLY 149 HA3 0.01 0.35 0.88 -0.51 4.01 4.74 3hy6A1 LYS 150 H -0.02 -0.08 -0.01 -0.55 8.42 7.76 3hy6A1 LYS 150 HA -0.12 0.32 0.60 -0.75 4.32 4.37 3hy6A1 LYS 150 HB2 -0.09 -0.16 0.05 -0.04 1.87 1.63 3hy6A1 LYS 150 HB3 -0.72 0.08 0.01 -0.04 1.79 1.13 3hy6A1 LYS 150 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 3hy6A1 LYS 150 HG3 0.08 0.03 -0.06 -0.04 1.46 1.47 3hy6A1 LYS 150 HD2 -0.04 0.12 -0.08 -0.04 1.69 1.65 3hy6A1 LYS 150 HD3 -0.13 -0.00 -0.03 -0.04 1.68 1.48 3hy6A1 LYS 150 HE2 0.13 -0.01 -0.08 -0.04 2.99 2.98 3hy6A1 LYS 150 HE3 0.06 0.06 -0.06 -0.04 2.99 3.01 3hy6A1 GLY 151 H -0.03 -0.12 -0.03 -0.55 8.43 7.71 3hy6A1 GLY 151 HA2 0.01 -0.06 0.30 -0.51 4.01 3.75 3hy6A1 GLY 151 HA3 -0.04 0.23 0.39 -0.51 4.01 4.08 3hy6A1 TYR 152 H 0.03 -0.02 -0.24 -0.55 8.29 7.50 3hy6A1 TYR 152 HA -0.02 0.34 0.37 -0.75 4.56 4.50 3hy6A1 TYR 152 HB2 0.04 -0.16 0.04 -0.04 3.06 2.94 3hy6A1 TYR 152 HB3 -0.13 0.08 -0.19 -0.04 2.98 2.70 3hy6A1 TYR 152 HD2 -0.09 -0.06 -0.35 -0.04 7.15 6.61 3hy6A1 TYR 152 HE2 -0.16 0.06 -0.13 -0.04 6.85 6.58 3hy6A1 TYR 153 H 0.31 -0.01 -0.09 -0.55 8.29 7.95 3hy6A1 TYR 153 HA 0.10 0.14 0.47 -0.75 4.56 4.52 3hy6A1 TYR 153 HB2 0.04 -0.12 0.06 -0.04 3.06 3.00 3hy6A1 TYR 153 HB3 0.05 0.13 -0.09 -0.04 2.98 3.03 3hy6A1 TYR 153 HD2 0.04 -0.06 -0.04 -0.04 7.15 7.05 3hy6A1 TYR 153 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.76 3hy6A1 ASP 154 H 0.14 -0.06 -0.20 -0.55 8.40 7.72 3hy6A1 ASP 154 HA 0.08 0.11 0.52 -0.75 4.63 4.59 3hy6A1 ASP 154 HB2 0.04 0.06 0.11 -0.04 2.71 2.87 3hy6A1 ASP 154 HB3 0.03 0.23 0.05 -0.04 2.70 2.97 3hy6A1 ALA 155 H 0.06 0.46 -0.14 -0.55 8.40 8.23 3hy6A1 ALA 155 HA 0.02 0.04 0.41 -0.75 4.34 4.05 3hy6A1 ALA 155 HB3 0.04 0.02 0.16 -0.04 1.41 1.59 3hy6A1 TYR 156 H 0.12 0.50 -0.08 -0.55 8.29 8.28 3hy6A1 TYR 156 HA -0.06 0.04 0.45 -0.75 4.56 4.23 3hy6A1 TYR 156 HB2 -0.20 0.03 0.07 -0.04 3.06 2.92 3hy6A1 TYR 156 HB3 -0.16 -0.00 0.08 -0.04 2.98 2.85 3hy6A1 TYR 156 HD2 -0.13 0.12 -0.13 -0.04 7.15 6.98 3hy6A1 TYR 156 HE2 -0.13 -0.04 -0.08 -0.04 6.85 6.56 3hy6A1 LEU 157 H 0.13 0.57 -0.11 -0.55 8.37 8.42 3hy6A1 LEU 157 HA -0.01 -0.02 0.44 -0.75 4.35 4.01 3hy6A1 LEU 157 HB2 0.08 0.13 0.19 -0.04 1.64 2.00 3hy6A1 LEU 157 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 3hy6A1 LEU 157 HG 0.20 -0.04 0.00 -0.04 1.64 1.76 3hy6A1 LEU 157 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.87 3hy6A1 LEU 157 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 3hy6A1 LYS 158 H -0.01 0.42 -0.23 -0.55 8.42 8.05 3hy6A1 LYS 158 HA -0.03 0.04 0.53 -0.75 4.32 4.10 3hy6A1 LYS 158 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 3hy6A1 LYS 158 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 3hy6A1 LYS 158 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 3hy6A1 LYS 158 HG3 0.01 0.24 0.10 -0.04 1.46 1.77 3hy6A1 LYS 158 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 3hy6A1 LYS 158 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 3hy6A1 LYS 158 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3hy6A1 LYS 158 HE3 0.01 -0.11 -0.13 -0.04 2.99 2.73 3hy6A1 ARG 159 H -0.12 0.39 -0.13 -0.55 8.46 8.05 3hy6A1 ARG 159 HA -0.07 0.01 0.38 -0.75 4.34 3.90 3hy6A1 ARG 159 HB2 -0.30 0.13 0.23 -0.04 1.90 1.91 3hy6A1 ARG 159 HB3 -0.31 -0.07 -0.08 -0.04 1.80 1.30 3hy6A1 ARG 159 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 3hy6A1 ARG 159 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 3hy6A1 ARG 159 HD2 0.07 -0.06 -0.01 -0.04 3.22 3.18 3hy6A1 ARG 159 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 3hy6A1 CYS 160 H -0.29 0.40 -0.18 -0.55 8.50 7.88 3hy6A1 CYS 160 HA -0.18 0.00 0.58 -0.75 4.58 4.22 3hy6A1 CYS 160 HB2 -0.11 0.16 0.12 -0.04 2.97 3.10 3hy6A1 CYS 160 HB3 -0.09 -0.03 0.07 -0.04 2.97 2.88 3hy6A1 LEU 161 H -0.06 0.33 -0.31 -0.55 8.37 7.79 3hy6A1 LEU 161 HA -0.02 0.09 0.69 -0.75 4.35 4.35 3hy6A1 LEU 161 HB2 -0.02 0.14 0.25 -0.04 1.64 1.97 3hy6A1 LEU 161 HB3 -0.01 -0.09 0.21 -0.04 1.64 1.71 3hy6A1 LEU 161 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 3hy6A1 LEU 161 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.81 3hy6A1 LEU 161 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3hy6A1 GLN 162 H 0.00 0.87 -0.76 -0.55 8.47 8.04 3hy6A1 GLN 162 HA -0.01 -0.02 0.14 -0.75 4.36 3.72 3hy6A1 GLN 162 HB2 0.12 0.21 0.05 -0.04 2.15 2.49 3hy6A1 GLN 162 HB3 0.03 -0.15 0.11 -0.04 2.02 1.98 3hy6A1 GLN 162 HG2 -0.00 -0.06 0.18 -0.04 2.40 2.48 3hy6A1 GLN 162 HG3 -0.00 0.25 -0.16 -0.04 2.39 2.43 3hy6A1 GLN 162 HE21 0.00 -0.09 -0.01 -0.04 6.97 6.83 3hy6A1 GLN 162 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3hy6A1 HIS 163 H -0.12 0.09 0.03 -0.55 8.41 7.87 3hy6A1 HIS 163 HA -0.03 -0.05 0.39 -0.75 4.63 4.19 3hy6A1 HIS 163 HB2 -0.07 0.46 0.31 -0.04 3.26 3.92 3hy6A1 HIS 163 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.01 3hy6A1 HIS 163 HD2 -0.06 0.05 -0.32 -0.04 6.97 6.60 3hy6A1 HIS 163 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.66 3hy6A1 GLN 164 H 0.04 0.55 -0.58 -0.55 8.47 7.93 3hy6A1 GLN 164 HA 0.02 0.09 0.87 -0.75 4.36 4.58 3hy6A1 GLN 164 HB2 -0.00 0.28 0.09 -0.04 2.15 2.48 3hy6A1 GLN 164 HB3 0.00 0.18 -0.20 -0.04 2.02 1.97 3hy6A1 GLN 164 HG2 0.00 0.06 -0.03 -0.04 2.40 2.40 3hy6A1 GLN 164 HG3 0.01 -0.08 -0.12 -0.04 2.39 2.16 3hy6A1 GLN 164 HE21 -0.01 0.11 0.12 -0.04 6.97 7.14 3hy6A1 GLN 164 HE22 -0.00 0.33 0.05 -0.04 7.69 8.02 3hy6A1 GLU 165 H 0.00 0.17 0.11 -0.55 8.60 8.33 3hy6A1 GLU 165 HA -0.01 0.06 0.53 -0.75 4.29 4.12 3hy6A1 GLU 165 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 3hy6A1 GLU 165 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 3hy6A1 GLU 165 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3hy6A1 GLU 165 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3hy6A1 VAL 166 H 0.00 0.10 0.00 -0.55 8.24 7.80 3hy6A1 VAL 166 HA 0.01 0.13 0.89 -0.75 4.13 4.40 3hy6A1 VAL 166 HB 0.01 0.10 0.00 -0.04 2.12 2.20 3hy6A1 VAL 166 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 3hy6A1 VAL 166 HG23 0.01 -0.01 0.07 -0.04 0.95 0.97 3hy6A1 LYS 167 H 0.01 0.06 0.06 -0.55 8.42 8.00 3hy6A1 LYS 167 HA 0.00 0.12 0.26 -0.75 4.32 3.94 3hy6A1 LYS 167 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 3hy6A1 LYS 167 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 3hy6A1 LYS 167 HG2 0.01 -0.06 0.07 -0.04 1.46 1.45 3hy6A1 LYS 167 HG3 0.02 0.00 -0.10 -0.04 1.46 1.35 3hy6A1 LYS 167 HD2 -0.00 0.07 -0.03 -0.04 1.69 1.68 3hy6A1 LYS 167 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 3hy6A1 LYS 167 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 3hy6A1 LYS 167 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3hy6A1 PRO 168 HA 0.04 0.24 0.52 -0.51 4.44 4.73 3hy6A1 PRO 168 HB2 0.03 -0.08 -0.27 -0.04 2.28 1.92 3hy6A1 PRO 168 HB3 0.03 -0.03 -0.31 -0.04 2.02 1.67 3hy6A1 PRO 168 HG2 0.02 -0.05 -0.02 -0.04 2.03 1.93 3hy6A1 PRO 168 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 3hy6A1 PRO 168 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 3hy6A1 PRO 168 HD3 -0.01 0.15 0.13 -0.04 3.65 3.88 3hy6A1 TYR 169 H 0.13 0.76 0.36 -0.55 8.29 8.99 3hy6A1 TYR 169 HA -0.02 0.09 0.85 -0.75 4.56 4.73 3hy6A1 TYR 169 HB2 -0.02 0.09 0.16 -0.04 3.06 3.25 3hy6A1 TYR 169 HB3 -0.06 -0.05 0.14 -0.04 2.98 2.97 3hy6A1 TYR 169 HD2 -0.06 0.01 -0.14 -0.04 7.15 6.92 3hy6A1 TYR 169 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.71 3hy6A1 THR 170 H -0.51 0.13 0.16 -0.55 8.28 7.51 3hy6A1 THR 170 HA -0.10 0.32 1.04 -0.75 4.39 4.89 3hy6A1 THR 170 HB -0.07 0.01 0.01 -0.04 4.32 4.23 3hy6A1 THR 170 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 3hy6A1 LEU 171 H -0.16 0.73 0.27 -0.55 8.37 8.66 3hy6A1 LEU 171 HA -0.14 0.24 0.98 -0.75 4.35 4.67 3hy6A1 LEU 171 HB2 -0.12 -0.03 -0.17 -0.04 1.64 1.27 3hy6A1 LEU 171 HB3 -0.42 -0.02 0.06 -0.04 1.64 1.22 3hy6A1 LEU 171 HG -0.03 0.01 -0.25 -0.04 1.64 1.33 3hy6A1 LEU 171 HD13 -0.08 0.03 -0.11 -0.04 0.93 0.73 3hy6A1 LEU 171 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.34 3hy6A1 ALA 172 H -0.15 0.63 0.34 -0.55 8.40 8.68 3hy6A1 ALA 172 HA -0.08 0.19 0.88 -0.75 4.34 4.58 3hy6A1 ALA 172 HB3 -0.66 -0.01 0.04 -0.04 1.41 0.74 3hy6A1 LEU 173 H -0.01 0.39 0.20 -0.55 8.37 8.41 3hy6A1 LEU 173 HA -0.06 0.17 0.88 -0.75 4.35 4.59 3hy6A1 LEU 173 HB2 0.12 -0.03 0.09 -0.04 1.64 1.79 3hy6A1 LEU 173 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 3hy6A1 LEU 173 HG 0.23 0.03 -0.16 -0.04 1.64 1.70 3hy6A1 LEU 173 HD13 -0.31 -0.01 -0.11 -0.04 0.93 0.46 3hy6A1 LEU 173 HD23 0.08 0.02 -0.19 -0.04 0.89 0.77 3hy6A1 ALA 174 H -0.06 0.62 0.20 -0.55 8.40 8.61 3hy6A1 ALA 174 HA -0.03 0.11 0.96 -0.75 4.34 4.64 3hy6A1 ALA 174 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.19 3hy6A1 PHE 175 H -0.12 0.18 0.15 -0.55 8.34 7.99 3hy6A1 PHE 175 HA 0.07 0.05 0.68 -0.75 4.62 4.67 3hy6A1 PHE 175 HB2 0.06 0.06 0.10 -0.04 3.15 3.33 3hy6A1 PHE 175 HB3 0.05 -0.09 0.10 -0.04 3.06 3.07 3hy6A1 PHE 175 HD2 0.05 0.03 0.04 -0.04 7.28 7.37 3hy6A1 PHE 175 HE2 0.05 0.11 -0.26 -0.04 7.38 7.25 3hy6A1 PHE 175 HZ 0.05 0.11 -0.34 -0.04 7.32 7.11 3hy6A1 LYS 176 H 0.24 0.14 0.18 -0.55 8.42 8.43 3hy6A1 LYS 176 HA 0.05 0.12 0.42 -0.75 4.32 4.15 3hy6A1 LYS 176 HB2 0.10 -0.05 0.14 -0.04 1.87 2.02 3hy6A1 LYS 176 HB3 0.07 0.09 -0.03 -0.04 1.79 1.87 3hy6A1 LYS 176 HG2 0.23 0.04 0.02 -0.04 1.46 1.71 3hy6A1 LYS 176 HG3 0.18 -0.11 0.12 -0.04 1.46 1.60 3hy6A1 LYS 176 HD2 0.09 0.02 0.00 -0.04 1.69 1.76 3hy6A1 LYS 176 HD3 0.11 0.05 0.02 -0.04 1.68 1.82 3hy6A1 LYS 176 HE2 0.09 0.07 0.06 -0.04 2.99 3.16 3hy6A1 LYS 176 HE3 0.07 -0.06 0.05 -0.04 2.99 3.01 3hy6A1 GLU 177 H 0.13 -0.01 -0.21 -0.55 8.60 7.96 3hy6A1 GLU 177 HA 0.03 0.13 0.42 -0.75 4.29 4.11 3hy6A1 GLU 177 HB2 0.06 -0.07 -0.01 -0.04 2.09 2.03 3hy6A1 GLU 177 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 3hy6A1 GLU 177 HG2 -0.03 0.10 -0.02 -0.04 2.34 2.34 3hy6A1 GLU 177 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 3hy6A1 GLN 178 H 0.15 0.27 -0.50 -0.55 8.47 7.85 3hy6A1 GLN 178 HA 0.06 0.19 0.67 -0.75 4.36 4.53 3hy6A1 GLN 178 HB2 0.21 -0.01 0.02 -0.04 2.15 2.34 3hy6A1 GLN 178 HB3 0.12 0.06 0.15 -0.04 2.02 2.31 3hy6A1 GLN 178 HG2 0.16 0.14 0.06 -0.04 2.40 2.72 3hy6A1 GLN 178 HG3 0.30 -0.22 0.02 -0.04 2.39 2.45 3hy6A1 GLN 178 HE21 0.08 0.07 0.23 -0.04 6.97 7.32 3hy6A1 GLN 178 HE22 0.07 0.21 0.22 -0.04 7.69 8.15 3hy6A1 ILE 179 H -0.01 0.33 -0.39 -0.55 8.25 7.64 3hy6A1 ILE 179 HA -0.01 0.21 0.59 -0.75 4.18 4.22 3hy6A1 ILE 179 HB -0.20 0.08 0.12 -0.04 1.89 1.85 3hy6A1 ILE 179 HG12 -0.21 0.08 0.02 -0.04 1.49 1.34 3hy6A1 ILE 179 HG13 -1.16 -0.08 -0.09 -0.04 1.21 -0.15 3hy6A1 ILE 179 HG23 -0.27 -0.02 -0.15 -0.04 0.93 0.45 3hy6A1 ILE 179 HD13 -0.14 -0.01 -0.28 -0.04 0.88 0.41 3hy6A1 CYS 180 H 0.02 0.65 0.36 -0.55 8.50 8.98 3hy6A1 CYS 180 HA -0.00 0.19 0.75 -0.75 4.58 4.76 3hy6A1 CYS 180 HB2 0.00 -0.09 -0.37 -0.04 2.97 2.47 3hy6A1 CYS 180 HB3 -0.00 -0.08 -0.11 -0.04 2.97 2.73 3hy6A1 LEU 181 H 0.01 0.15 0.10 -0.55 8.37 8.08 3hy6A1 LEU 181 HA 0.04 0.09 0.50 -0.75 4.35 4.22 3hy6A1 LEU 181 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 3hy6A1 LEU 181 HB3 0.01 -0.03 0.15 -0.04 1.64 1.72 3hy6A1 LEU 181 HG 0.03 0.01 0.02 -0.04 1.64 1.65 3hy6A1 LEU 181 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 3hy6A1 LEU 181 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 3hy6A1 GLN 182 H 0.00 0.18 -0.06 -0.55 8.47 8.05 3hy6A1 GLN 182 HA -0.02 0.11 0.70 -0.75 4.36 4.39 3hy6A1 GLN 182 HB2 -0.01 -0.01 -0.20 -0.04 2.15 1.89 3hy6A1 GLN 182 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 3hy6A1 GLN 182 HG2 -0.05 0.04 -0.20 -0.04 2.40 2.15 3hy6A1 GLN 182 HG3 -0.08 0.03 -0.02 -0.04 2.39 2.29 3hy6A1 GLN 182 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 3hy6A1 GLN 182 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 3hy6A1 VAL 183 H -0.02 0.12 -0.06 -0.55 8.24 7.74 3hy6A1 VAL 183 HA -0.03 0.20 0.68 -0.75 4.13 4.23 3hy6A1 VAL 183 HB -0.01 -0.11 -0.15 -0.04 2.12 1.81 3hy6A1 VAL 183 HG13 -0.05 0.01 -0.52 -0.04 0.97 0.38 3hy6A1 VAL 183 HG23 -0.03 0.01 -0.43 -0.04 0.95 0.47 3hy6A1 PRO 184 HA -0.03 0.05 0.47 -0.51 4.44 4.42 3hy6A1 PRO 184 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.19 3hy6A1 PRO 184 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 3hy6A1 PRO 184 HG2 -0.02 0.03 -0.29 -0.04 2.03 1.71 3hy6A1 PRO 184 HG3 -0.02 0.07 -0.04 -0.04 2.03 1.99 3hy6A1 PRO 184 HD2 -0.03 0.06 0.10 -0.04 3.68 3.77 3hy6A1 PRO 184 HD3 -0.03 0.25 0.18 -0.04 3.65 4.01 3hy6A1 VAL 185 H -0.02 0.22 0.20 -0.55 8.24 8.09 3hy6A1 VAL 185 HA -0.02 0.12 0.77 -0.75 4.13 4.25 3hy6A1 VAL 185 HB -0.01 0.08 0.07 -0.04 2.12 2.22 3hy6A1 VAL 185 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 3hy6A1 VAL 185 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 3hy6A1 ASN 186 H -0.01 0.07 0.14 -0.55 8.53 8.19 3hy6A1 ASN 186 HA -0.01 0.29 0.73 -0.75 4.76 5.01 3hy6A1 ASN 186 HB2 -0.01 -0.11 0.23 -0.04 2.88 2.95 3hy6A1 ASN 186 HB3 -0.01 0.10 0.11 -0.04 2.79 2.94 3hy6A1 ASN 186 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 3hy6A1 ASN 186 HD22 -0.01 0.05 -0.09 -0.04 7.74 7.65 3hy6A1 GLU 187 H -0.01 0.16 0.14 -0.55 8.60 8.34 3hy6A1 ASN 188 H -0.00 -0.11 -0.42 -0.55 8.53 7.45 3hy6A1 ASP 189 H -0.00 0.18 -0.17 -0.55 8.40 7.86 3hy6A1 ASP 189 HA 0.01 -0.01 0.47 -0.75 4.63 4.35 3hy6A1 ASP 189 HB2 -0.00 0.12 0.12 -0.04 2.71 2.90 3hy6A1 ASP 189 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 3hy6A1 MET 190 H 0.03 0.04 0.15 -0.55 8.47 8.15 3hy6A1 MET 190 HA 0.02 0.18 0.73 -0.75 4.52 4.70 3hy6A1 MET 190 HB2 0.05 -0.13 0.13 -0.04 2.15 2.15 3hy6A1 MET 190 HB3 0.03 0.14 -0.01 -0.04 2.03 2.14 3hy6A1 MET 190 HG2 0.03 -0.05 0.00 -0.04 2.63 2.56 3hy6A1 MET 190 HG3 0.04 0.08 0.09 -0.04 2.56 2.72 3hy6A1 MET 190 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.98 3hy6A1 LYS 191 H 0.02 0.14 0.11 -0.55 8.42 8.13 3hy6A1 LYS 191 HA 0.04 0.09 0.47 -0.75 4.32 4.16 3hy6A1 LYS 191 HB2 0.01 -0.05 0.03 -0.04 1.87 1.83 3hy6A1 LYS 191 HB3 0.02 0.20 -0.05 -0.04 1.79 1.91 3hy6A1 LYS 191 HG2 0.04 -0.08 -0.31 -0.04 1.46 1.07 3hy6A1 LYS 191 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.32 3hy6A1 LYS 191 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 3hy6A1 LYS 191 HD3 0.05 0.22 -0.01 -0.04 1.68 1.90 3hy6A1 LYS 191 HE2 0.04 -0.08 -0.08 -0.04 2.99 2.84 3hy6A1 LYS 191 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3hy6A1 VAL 192 H 0.04 0.60 0.26 -0.55 8.24 8.59 3hy6A1 VAL 192 HA -0.05 0.15 0.88 -0.75 4.13 4.36 3hy6A1 VAL 192 HB -0.08 0.04 0.01 -0.04 2.12 2.04 3hy6A1 VAL 192 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 3hy6A1 VAL 192 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 3hy6A1 ASP 193 H -0.23 0.14 0.24 -0.55 8.40 8.00 3hy6A1 ASP 193 HA -0.13 0.09 0.50 -0.75 4.63 4.34 3hy6A1 ASP 193 HB2 -0.99 0.05 0.19 -0.04 2.71 1.92 3hy6A1 ASP 193 HB3 -0.46 -0.01 0.07 -0.04 2.70 2.26 3hy6A1 GLU 194 H -0.18 0.33 0.03 -0.55 8.60 8.23 3hy6A1 GLU 194 HA -0.01 0.14 0.70 -0.75 4.29 4.37 3hy6A1 GLU 194 HB2 0.11 0.07 -0.31 -0.04 2.09 1.92 3hy6A1 GLU 194 HB3 0.03 -0.06 -0.03 -0.04 1.99 1.89 3hy6A1 GLU 194 HG2 0.05 -0.02 -0.40 -0.04 2.34 1.94 3hy6A1 GLU 194 HG3 0.08 0.05 -0.01 -0.04 2.34 2.41 3hy6A1 VAL 195 H 0.01 0.23 0.08 -0.55 8.24 8.01 3hy6A1 VAL 195 HA -0.16 0.14 0.96 -0.75 4.13 4.31 3hy6A1 VAL 195 HB -0.19 0.02 -0.08 -0.04 2.12 1.83 3hy6A1 VAL 195 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 3hy6A1 VAL 195 HG23 0.21 0.00 -0.11 -0.04 0.95 1.01 3hy6A1 LEU 196 H -0.07 0.71 0.21 -0.55 8.37 8.66 3hy6A1 LEU 196 HA -0.07 0.14 0.88 -0.75 4.35 4.55 3hy6A1 LEU 196 HB2 -0.02 0.10 0.16 -0.04 1.64 1.83 3hy6A1 LEU 196 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.46 3hy6A1 LEU 196 HG -0.01 -0.01 -0.13 -0.04 1.64 1.45 3hy6A1 LEU 196 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 3hy6A1 LEU 196 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 3hy6A1 TYR 197 H -0.27 0.34 0.18 -0.55 8.29 7.99 3hy6A1 TYR 197 HA -0.00 0.08 0.39 -0.75 4.56 4.28 3hy6A1 TYR 197 HB2 0.04 -0.12 -0.09 -0.04 3.06 2.85 3hy6A1 TYR 197 HB3 -0.00 0.16 -0.16 -0.04 2.98 2.94 3hy6A1 TYR 197 HD2 0.00 -0.03 -0.47 -0.04 7.15 6.61 3hy6A1 TYR 197 HE2 0.01 0.01 -0.09 -0.04 6.85 6.75 3hy6A1 GLU 198 H 0.17 0.13 0.06 -0.55 8.60 8.41 3hy6A1 GLU 198 HA 0.18 0.02 0.09 -0.75 4.29 3.83 3hy6A1 GLU 198 HB2 -0.07 0.39 0.67 -0.04 2.09 3.04 3hy6A1 GLU 198 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 3hy6A1 GLU 198 HG2 0.15 -0.04 -0.03 -0.04 2.34 2.37 3hy6A1 GLU 198 HG3 0.21 -0.02 -0.29 -0.04 2.34 2.21