============================================================================= 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 41 0.900 12.586 48.515 13.355 -99.200 -91.000 TYR 44 0.840 5.599 50.100 10.036 -99.200 -91.000 PHE 53 1.000 12.243 51.335 -1.157 -99.200 -91.000 PHE 70 1.000 -1.749 54.949 2.645 -99.200 -91.000 PHE 77 1.000 4.278 63.125 3.923 -99.200 -91.000 TYR 81 0.840 13.581 59.563 -7.002 -99.200 -91.000 PHE 83 1.000 13.293 61.015 -12.853 -99.200 -91.000 HIS 87 0.900 14.064 69.279 -5.225 -99.200 -91.000 TRP 107 1.040 14.851 55.842 -13.345 -99.200 -91.000 TRP6 107 1.020 16.784 54.544 -12.925 -99.200 -91.000 PHE 131 1.000 9.894 51.665 5.792 -99.200 -91.000 PHE 137 1.000 20.976 49.423 1.610 -99.200 -91.000 HIS 140 0.900 30.938 48.540 9.746 -99.200 -91.000 TYR 150 0.840 17.537 62.015 -7.612 -99.200 -91.000 TYR 151 0.840 15.816 58.015 -0.743 -99.200 -91.000 TYR 154 0.840 13.521 64.369 1.706 -99.200 -91.000 HIS 161 0.900 12.444 71.989 6.607 -99.200 -91.000 TYR 167 0.840 15.621 53.975 13.289 -99.200 -91.000 PHE 173 1.000 15.554 41.693 -3.048 -99.200 -91.000 TYR 193 0.840 21.184 41.433 6.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hxtA1 MET 1 HA -0.00 0.03 0.24 -0.75 4.52 4.03 3hxtA1 MET 1 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 3hxtA1 MET 1 HB3 -0.00 0.04 -0.04 -0.04 2.03 1.99 3hxtA1 MET 1 HG2 -0.00 0.01 0.06 -0.04 2.63 2.65 3hxtA1 MET 1 HG3 -0.00 0.05 0.03 -0.04 2.56 2.59 3hxtA1 MET 1 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 3hxtA1 ALA 2 H -0.00 0.22 0.13 -0.55 8.40 8.21 3hxtA1 ALA 2 HA -0.00 0.09 0.55 -0.75 4.34 4.22 3hxtA1 ALA 2 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3hxtA1 ALA 3 H -0.00 0.20 -0.09 -0.55 8.40 7.95 3hxtA1 ALA 3 HA -0.00 0.10 0.48 -0.75 4.34 4.16 3hxtA1 ALA 3 HB3 -0.00 0.04 0.05 -0.04 1.41 1.45 3hxtA1 ALA 4 H -0.00 0.18 -0.28 -0.55 8.40 7.75 3hxtA1 ALA 4 HA -0.00 0.05 0.44 -0.75 4.34 4.07 3hxtA1 ALA 4 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 3hxtA1 ALA 5 H -0.00 0.44 -0.27 -0.55 8.40 8.02 3hxtA1 ALA 5 HA -0.00 0.02 0.40 -0.75 4.34 4.01 3hxtA1 ALA 5 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 3hxtA1 VAL 6 H -0.00 0.46 -0.17 -0.55 8.24 7.97 3hxtA1 VAL 6 HA -0.00 0.02 0.49 -0.75 4.13 3.87 3hxtA1 VAL 6 HB -0.00 0.12 0.15 -0.04 2.12 2.34 3hxtA1 VAL 6 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 3hxtA1 VAL 6 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 3hxtA1 SER 7 H -0.00 0.56 -0.08 -0.55 8.46 8.40 3hxtA1 SER 7 HA -0.00 0.00 0.39 -0.75 4.49 4.12 3hxtA1 SER 7 HB2 -0.00 0.11 0.16 -0.04 3.95 4.18 3hxtA1 SER 7 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 3hxtA1 SER 8 H -0.00 0.59 -0.23 -0.55 8.46 8.27 3hxtA1 SER 8 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 3hxtA1 SER 8 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 3hxtA1 SER 8 HB3 -0.00 0.14 0.16 -0.04 3.93 4.18 3hxtA1 ALA 9 H -0.00 0.55 -0.10 -0.55 8.40 8.30 3hxtA1 ALA 9 HA -0.00 -0.01 0.51 -0.75 4.34 4.08 3hxtA1 ALA 9 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 3hxtA1 LYS 10 H -0.01 0.60 -0.12 -0.55 8.42 8.34 3hxtA1 LYS 10 HA -0.02 0.01 0.44 -0.75 4.32 4.00 3hxtA1 LYS 10 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 3hxtA1 LYS 10 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.66 3hxtA1 LYS 10 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 3hxtA1 LYS 10 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.46 3hxtA1 LYS 10 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.49 3hxtA1 LYS 10 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 3hxtA1 LYS 10 HE2 -0.02 0.29 -0.03 -0.04 2.99 3.19 3hxtA1 LYS 10 HE3 -0.01 -0.06 -0.30 -0.04 2.99 2.57 3hxtA1 ARG 11 H -0.00 0.63 -0.07 -0.55 8.46 8.47 3hxtA1 ARG 11 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 3hxtA1 ARG 11 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 3hxtA1 ARG 11 HB3 -0.00 0.11 0.18 -0.04 1.80 2.05 3hxtA1 ARG 11 HG2 0.00 -0.02 -0.15 -0.04 1.67 1.46 3hxtA1 ARG 11 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 3hxtA1 ARG 11 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 3hxtA1 ARG 11 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 3hxtA1 SER 12 H -0.00 0.58 -0.15 -0.55 8.46 8.34 3hxtA1 SER 12 HA -0.00 -0.00 0.45 -0.75 4.49 4.18 3hxtA1 SER 12 HB2 -0.00 0.13 0.22 -0.04 3.95 4.25 3hxtA1 SER 12 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.86 3hxtA1 LEU 13 H -0.01 0.60 -0.02 -0.55 8.37 8.39 3hxtA1 LEU 13 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 3hxtA1 LEU 13 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 3hxtA1 LEU 13 HB3 -0.02 0.10 0.17 -0.04 1.64 1.84 3hxtA1 LEU 13 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 3hxtA1 LEU 13 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 3hxtA1 LEU 13 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 3hxtA1 ARG 14 H -0.01 0.70 -0.13 -0.55 8.46 8.46 3hxtA1 ARG 14 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 3hxtA1 ARG 14 HB2 0.00 0.14 0.18 -0.04 1.90 2.18 3hxtA1 ARG 14 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.69 3hxtA1 ARG 14 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.53 3hxtA1 ARG 14 HG3 -0.02 0.19 0.02 -0.04 1.67 1.82 3hxtA1 ARG 14 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3hxtA1 ARG 14 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3hxtA1 GLY 15 H 0.00 0.53 -0.14 -0.55 8.43 8.27 3hxtA1 GLY 15 HA2 0.01 -0.01 0.46 -0.51 4.01 3.95 3hxtA1 GLY 15 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 3hxtA1 GLU 16 H -0.00 0.61 0.01 -0.55 8.60 8.68 3hxtA1 GLU 16 HA 0.00 -0.02 0.43 -0.75 4.29 3.94 3hxtA1 GLU 16 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 3hxtA1 GLU 16 HB3 -0.00 0.11 0.18 -0.04 1.99 2.23 3hxtA1 GLU 16 HG2 -0.00 0.03 -0.14 -0.04 2.34 2.19 3hxtA1 GLU 16 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 3hxtA1 LEU 17 H -0.00 0.68 -0.13 -0.55 8.37 8.37 3hxtA1 LEU 17 HA 0.01 0.05 0.48 -0.75 4.35 4.14 3hxtA1 LEU 17 HB2 -0.01 0.05 0.15 -0.04 1.64 1.78 3hxtA1 LEU 17 HB3 0.00 0.03 -0.04 -0.04 1.64 1.60 3hxtA1 LEU 17 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 3hxtA1 LEU 17 HD13 -0.05 -0.04 -0.30 -0.04 0.93 0.50 3hxtA1 LEU 17 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 3hxtA1 LYS 18 H 0.01 0.72 0.03 -0.55 8.42 8.62 3hxtA1 LYS 18 HA 0.03 -0.02 0.40 -0.75 4.32 3.98 3hxtA1 LYS 18 HB2 0.02 0.08 0.14 -0.04 1.87 2.07 3hxtA1 LYS 18 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 3hxtA1 LYS 18 HG2 0.04 -0.07 0.06 -0.04 1.46 1.45 3hxtA1 LYS 18 HG3 0.02 0.23 0.09 -0.04 1.46 1.76 3hxtA1 LYS 18 HD2 0.06 -0.05 -0.00 -0.04 1.69 1.65 3hxtA1 LYS 18 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 3hxtA1 LYS 18 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 3hxtA1 LYS 18 HE3 0.08 -0.02 0.03 -0.04 2.99 3.03 3hxtA1 GLN 19 H 0.01 0.44 -0.31 -0.55 8.47 8.06 3hxtA1 GLN 19 HA 0.00 -0.00 0.52 -0.75 4.36 4.12 3hxtA1 ARG 20 H 0.00 0.36 -0.09 -0.55 8.46 8.18 3hxtA1 ARG 20 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 3hxtA1 ARG 20 HB2 0.01 0.19 0.23 -0.04 1.90 2.29 3hxtA1 ARG 20 HB3 -0.00 -0.12 0.03 -0.04 1.80 1.68 3hxtA1 ARG 20 HG2 -0.00 -0.09 0.08 -0.04 1.67 1.62 3hxtA1 ARG 20 HG3 0.00 0.13 0.13 -0.04 1.67 1.89 3hxtA1 ARG 20 HD2 0.00 -0.04 0.07 -0.04 3.22 3.22 3hxtA1 ARG 20 HD3 0.00 -0.10 0.04 -0.04 3.22 3.11 3hxtA1 LEU 21 H 0.01 0.43 -0.21 -0.55 8.37 8.06 3hxtA1 LEU 21 HA -0.04 -0.05 0.18 -0.75 4.35 3.69 3hxtA1 LEU 21 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 3hxtA1 LEU 21 HB3 0.06 -0.09 0.13 -0.04 1.64 1.70 3hxtA1 LEU 21 HG 0.07 0.14 -0.00 -0.04 1.64 1.80 3hxtA1 LEU 21 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3hxtA1 LEU 21 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.07 3hxtA1 MET 24 HA -0.07 -0.18 0.32 -0.75 4.52 3.83 3hxtA1 SER 25 H -0.06 -0.01 0.17 -0.55 8.46 8.01 3hxtA1 SER 25 HA -0.03 0.23 0.74 -0.75 4.49 4.68 3hxtA1 SER 25 HB2 -0.02 -0.05 0.19 -0.04 3.95 4.03 3hxtA1 SER 25 HB3 -0.02 0.13 0.16 -0.04 3.93 4.15 3hxtA1 ALA 26 H -0.01 0.19 0.22 -0.55 8.40 8.25 3hxtA1 ALA 26 HA -0.00 0.20 0.51 -0.75 4.34 4.29 3hxtA1 ALA 26 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 3hxtA1 GLU 27 H -0.01 0.10 -0.04 -0.55 8.60 8.11 3hxtA1 GLU 27 HA 0.01 0.11 0.47 -0.75 4.29 4.12 3hxtA1 GLU 27 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 3hxtA1 GLU 27 HB3 0.00 0.05 0.10 -0.04 1.99 2.11 3hxtA1 GLU 27 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.34 3hxtA1 GLU 27 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 3hxtA1 GLU 28 H -0.02 0.08 -0.21 -0.55 8.60 7.90 3hxtA1 GLU 28 HA -0.01 0.06 0.52 -0.75 4.29 4.11 3hxtA1 GLU 28 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 3hxtA1 GLU 28 HB3 -0.07 0.09 0.14 -0.04 1.99 2.10 3hxtA1 GLU 28 HG2 -0.07 0.05 0.01 -0.04 2.34 2.30 3hxtA1 GLU 28 HG3 -0.11 0.03 -0.22 -0.04 2.34 2.00 3hxtA1 ARG 29 H -0.06 0.51 -0.20 -0.55 8.46 8.16 3hxtA1 ARG 29 HA -0.11 0.00 0.47 -0.75 4.34 3.95 3hxtA1 ARG 29 HB2 0.01 0.15 0.21 -0.04 1.90 2.23 3hxtA1 ARG 29 HB3 0.13 -0.03 0.01 -0.04 1.80 1.87 3hxtA1 ARG 29 HG2 -0.53 -0.09 -0.02 -0.04 1.67 0.99 3hxtA1 ARG 29 HG3 -0.18 0.17 -0.03 -0.04 1.67 1.59 3hxtA1 ARG 29 HD2 0.02 -0.13 0.05 -0.04 3.22 3.11 3hxtA1 ARG 29 HD3 0.09 0.07 0.06 -0.04 3.22 3.40 3hxtA1 LEU 30 H 0.04 0.50 -0.08 -0.55 8.37 8.28 3hxtA1 LEU 30 HA 0.07 -0.01 0.50 -0.75 4.35 4.16 3hxtA1 LEU 30 HB2 0.03 0.07 0.20 -0.04 1.64 1.90 3hxtA1 LEU 30 HB3 0.03 -0.03 0.03 -0.04 1.64 1.62 3hxtA1 LEU 30 HG 0.04 0.15 0.08 -0.04 1.64 1.87 3hxtA1 LEU 30 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 3hxtA1 LEU 30 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 3hxtA1 ARG 31 H 0.03 0.66 -0.05 -0.55 8.46 8.55 3hxtA1 ARG 31 HA 0.03 0.01 0.44 -0.75 4.34 4.06 3hxtA1 ARG 31 HB2 0.02 0.06 0.18 -0.04 1.90 2.11 3hxtA1 ARG 31 HB3 0.03 0.10 0.23 -0.04 1.80 2.12 3hxtA1 ARG 31 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 3hxtA1 ARG 31 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 3hxtA1 ARG 31 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 3hxtA1 ARG 31 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3hxtA1 GLN 32 H 0.10 0.57 -0.15 -0.55 8.47 8.44 3hxtA1 GLN 32 HA 0.10 0.03 0.41 -0.75 4.36 4.14 3hxtA1 GLN 32 HB2 0.15 0.25 0.21 -0.04 2.15 2.72 3hxtA1 GLN 32 HB3 0.43 0.02 0.07 -0.04 2.02 2.50 3hxtA1 GLN 32 HG2 0.22 0.00 0.12 -0.04 2.40 2.70 3hxtA1 GLN 32 HG3 0.13 -0.01 0.11 -0.04 2.39 2.58 3hxtA1 GLN 32 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3hxtA1 GLN 32 HE22 0.05 0.17 0.03 -0.04 7.69 7.89 3hxtA1 SER 33 H 0.16 0.56 -0.08 -0.55 8.46 8.55 3hxtA1 SER 33 HA 0.01 -0.01 0.57 -0.75 4.49 4.32 3hxtA1 SER 33 HB2 0.06 0.13 0.24 -0.04 3.95 4.35 3hxtA1 SER 33 HB3 0.01 0.08 0.18 -0.04 3.93 4.16 3hxtA1 ARG 34 H 0.04 0.58 -0.16 -0.55 8.46 8.36 3hxtA1 ARG 34 HA -0.01 -0.03 0.51 -0.75 4.34 4.05 3hxtA1 ARG 34 HB2 0.02 0.23 0.21 -0.04 1.90 2.31 3hxtA1 ARG 34 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 3hxtA1 ARG 34 HG2 0.00 -0.07 0.05 -0.04 1.67 1.60 3hxtA1 ARG 34 HG3 0.01 0.13 0.09 -0.04 1.67 1.86 3hxtA1 ARG 34 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 3hxtA1 ARG 34 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3hxtA1 VAL 35 H 0.03 0.42 -0.09 -0.55 8.24 8.04 3hxtA1 VAL 35 HA 0.00 0.04 0.49 -0.75 4.13 3.91 3hxtA1 VAL 35 HB 0.04 0.15 0.23 -0.04 2.12 2.50 3hxtA1 VAL 35 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3hxtA1 VAL 35 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 3hxtA1 LEU 36 H 0.00 0.51 -0.12 -0.55 8.37 8.22 3hxtA1 LEU 36 HA -0.03 0.01 0.39 -0.75 4.35 3.97 3hxtA1 LEU 36 HB2 -0.04 0.12 0.15 -0.04 1.64 1.83 3hxtA1 LEU 36 HB3 -0.07 -0.03 -0.07 -0.04 1.64 1.44 3hxtA1 LEU 36 HG -0.02 -0.06 -0.10 -0.04 1.64 1.42 3hxtA1 LEU 36 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.90 3hxtA1 LEU 36 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.77 3hxtA1 SER 37 H -0.05 0.56 -0.16 -0.55 8.46 8.25 3hxtA1 SER 37 HA -0.15 -0.01 0.38 -0.75 4.49 3.97 3hxtA1 SER 37 HB2 -0.06 0.12 0.11 -0.04 3.95 4.09 3hxtA1 SER 37 HB3 -0.09 -0.06 -0.04 -0.04 3.93 3.69 3hxtA1 GLN 38 H -0.04 0.46 -0.20 -0.55 8.47 8.14 3hxtA1 GLN 38 HA -0.03 0.03 0.46 -0.75 4.36 4.06 3hxtA1 GLN 38 HB2 -0.01 0.13 0.14 -0.04 2.15 2.37 3hxtA1 GLN 38 HB3 -0.01 -0.03 -0.00 -0.04 2.02 1.94 3hxtA1 GLN 38 HG2 -0.02 0.26 0.12 -0.04 2.40 2.72 3hxtA1 GLN 38 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 3hxtA1 GLN 38 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 3hxtA1 GLN 38 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 3hxtA1 LYS 39 H -0.02 0.47 -0.15 -0.55 8.42 8.16 3hxtA1 LYS 39 HA 0.01 0.02 0.37 -0.75 4.32 3.97 3hxtA1 LYS 39 HB2 -0.02 0.10 0.12 -0.04 1.87 2.02 3hxtA1 LYS 39 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 3hxtA1 LYS 39 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3hxtA1 LYS 39 HG3 -0.02 0.17 0.03 -0.04 1.46 1.60 3hxtA1 LYS 39 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.40 3hxtA1 LYS 39 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 3hxtA1 LYS 39 HE2 -0.10 -0.12 -0.07 -0.04 2.99 2.66 3hxtA1 LYS 39 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 3hxtA1 VAL 40 H -0.07 0.63 -0.20 -0.55 8.24 8.05 3hxtA1 VAL 40 HA -0.03 -0.03 0.43 -0.75 4.13 3.75 3hxtA1 VAL 40 HB -0.22 0.08 0.16 -0.04 2.12 2.10 3hxtA1 VAL 40 HG13 -0.47 -0.02 -0.17 -0.04 0.97 0.27 3hxtA1 VAL 40 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 3hxtA1 ILE 41 H -0.13 0.68 -0.03 -0.55 8.25 8.22 3hxtA1 ILE 41 HA -0.11 0.03 0.29 -0.75 4.18 3.64 3hxtA1 ILE 41 HB -0.02 0.05 0.11 -0.04 1.89 1.99 3hxtA1 ILE 41 HG12 -0.11 0.31 0.01 -0.04 1.49 1.65 3hxtA1 ILE 41 HG13 -0.04 -0.07 -0.05 -0.04 1.21 1.01 3hxtA1 ILE 41 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 3hxtA1 ILE 41 HD13 -0.24 -0.05 -0.07 -0.04 0.88 0.49 3hxtA1 ALA 42 H 0.02 0.35 -0.51 -0.55 8.40 7.71 3hxtA1 ALA 42 HA 0.05 0.08 0.55 -0.75 4.34 4.27 3hxtA1 ALA 42 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 3hxtA1 HIS 43 H 0.18 0.51 -0.44 -0.55 8.41 8.11 3hxtA1 HIS 43 HA 0.01 -0.00 0.40 -0.75 4.63 4.29 3hxtA1 HIS 43 HB2 0.02 0.27 0.21 -0.04 3.26 3.72 3hxtA1 HIS 43 HB3 0.10 0.01 0.17 -0.04 3.20 3.44 3hxtA1 HIS 43 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 3hxtA1 HIS 43 HE1 -0.17 0.03 -0.03 -0.04 7.75 7.53 3hxtA1 SER 44 H -0.37 0.14 0.19 -0.55 8.46 7.87 3hxtA1 SER 44 HA -0.04 0.15 0.28 -0.75 4.49 4.13 3hxtA1 SER 44 HB2 -0.19 -0.05 0.08 -0.04 3.95 3.74 3hxtA1 SER 44 HB3 -0.10 0.04 0.03 -0.04 3.93 3.86 3hxtA1 GLU 45 H -0.00 0.06 -0.08 -0.55 8.60 8.04 3hxtA1 GLU 45 HA -0.14 0.11 0.41 -0.75 4.29 3.92 3hxtA1 GLU 45 HB2 -0.06 -0.05 -0.00 -0.04 2.09 1.94 3hxtA1 GLU 45 HB3 -0.42 0.05 -0.06 -0.04 1.99 1.52 3hxtA1 GLU 45 HG2 -0.39 -0.06 0.02 -0.04 2.34 1.87 3hxtA1 GLU 45 HG3 -1.97 0.02 -0.02 -0.04 2.34 0.33 3hxtA1 TYR 46 H 0.36 0.04 -0.35 -0.55 8.29 7.79 3hxtA1 TYR 46 HA -0.03 0.01 0.37 -0.75 4.56 4.16 3hxtA1 TYR 46 HB2 0.02 -0.14 -0.00 -0.04 3.06 2.90 3hxtA1 TYR 46 HB3 0.10 0.22 0.09 -0.04 2.98 3.35 3hxtA1 TYR 46 HD2 0.15 0.04 -0.14 -0.04 7.15 7.16 3hxtA1 TYR 46 HE2 0.08 -0.02 -0.13 -0.04 6.85 6.73 3hxtA1 GLN 47 H 0.14 0.58 -0.09 -0.55 8.47 8.54 3hxtA1 GLN 47 HA -0.16 0.04 0.34 -0.75 4.36 3.83 3hxtA1 GLN 47 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 3hxtA1 GLN 47 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 3hxtA1 GLN 47 HG2 0.12 -0.02 0.02 -0.04 2.40 2.47 3hxtA1 GLN 47 HG3 0.19 0.15 -0.11 -0.04 2.39 2.59 3hxtA1 GLN 47 HE21 0.04 -0.12 -0.03 -0.04 6.97 6.82 3hxtA1 GLN 47 HE22 0.09 0.22 0.06 -0.04 7.69 8.03 3hxtA1 LYS 48 H -0.07 0.30 -0.36 -0.55 8.42 7.74 3hxtA1 LYS 48 HA -0.07 0.08 0.46 -0.75 4.32 4.04 3hxtA1 LYS 48 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 3hxtA1 LYS 48 HB3 -0.06 -0.08 0.03 -0.04 1.79 1.64 3hxtA1 LYS 48 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 3hxtA1 LYS 48 HG3 -0.05 0.08 0.01 -0.04 1.46 1.45 3hxtA1 LYS 48 HD2 -0.07 -0.02 -0.09 -0.04 1.69 1.46 3hxtA1 LYS 48 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 3hxtA1 LYS 48 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 3hxtA1 LYS 48 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 3hxtA1 SER 49 H -0.15 0.30 -0.33 -0.55 8.46 7.73 3hxtA1 SER 49 HA -0.06 -0.10 0.30 -0.75 4.49 3.88 3hxtA1 SER 49 HB2 -0.06 -0.19 -0.05 -0.04 3.95 3.61 3hxtA1 SER 49 HB3 -0.09 0.13 0.05 -0.04 3.93 3.98 3hxtA1 LYS 50 H -0.03 -0.06 0.24 -0.55 8.42 8.01 3hxtA1 LYS 50 HA -0.05 0.30 0.90 -0.75 4.32 4.72 3hxtA1 LYS 50 HB2 -0.00 -0.07 0.15 -0.04 1.87 1.90 3hxtA1 LYS 50 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 3hxtA1 LYS 50 HG2 -0.03 0.08 -0.01 -0.04 1.46 1.46 3hxtA1 LYS 50 HG3 -0.03 0.13 -0.04 -0.04 1.46 1.47 3hxtA1 LYS 50 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 3hxtA1 LYS 50 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 3hxtA1 LYS 50 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.88 3hxtA1 LYS 50 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 3hxtA1 ARG 51 H 0.01 -0.04 0.19 -0.55 8.46 8.07 3hxtA1 ARG 51 HA 0.13 0.29 1.03 -0.75 4.34 5.03 3hxtA1 ARG 51 HB2 0.04 -0.20 0.20 -0.04 1.90 1.90 3hxtA1 ARG 51 HB3 0.16 0.12 0.07 -0.04 1.80 2.12 3hxtA1 ARG 51 HG2 0.13 0.06 -0.06 -0.04 1.67 1.76 3hxtA1 ARG 51 HG3 0.05 -0.14 -0.26 -0.04 1.67 1.28 3hxtA1 ARG 51 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 3hxtA1 ARG 51 HD3 0.03 -0.05 -0.12 -0.04 3.22 3.04 3hxtA1 ILE 52 H 0.17 0.83 0.32 -0.55 8.25 9.02 3hxtA1 ILE 52 HA 0.09 0.25 1.03 -0.75 4.18 4.79 3hxtA1 ILE 52 HB 0.03 -0.00 -0.28 -0.04 1.89 1.60 3hxtA1 ILE 52 HG12 0.33 -0.05 -0.25 -0.04 1.49 1.47 3hxtA1 ILE 52 HG13 0.09 0.11 -0.01 -0.04 1.21 1.36 3hxtA1 ILE 52 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 3hxtA1 ILE 52 HD13 0.31 -0.00 -0.15 -0.04 0.88 0.99 3hxtA1 SER 53 H 0.12 0.63 0.44 -0.55 8.46 9.10 3hxtA1 SER 53 HA 0.18 0.30 1.02 -0.75 4.49 5.24 3hxtA1 SER 53 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 3hxtA1 SER 53 HB3 0.11 -0.05 0.21 -0.04 3.93 4.16 3hxtA1 ILE 54 H 0.12 0.75 0.35 -0.55 8.25 8.92 3hxtA1 ILE 54 HA 0.19 0.07 0.88 -0.75 4.18 4.57 3hxtA1 ILE 54 HB 0.09 0.01 -0.20 -0.04 1.89 1.74 3hxtA1 ILE 54 HG12 -0.44 0.19 -0.03 -0.04 1.49 1.16 3hxtA1 ILE 54 HG13 -0.59 -0.08 0.13 -0.04 1.21 0.64 3hxtA1 ILE 54 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 3hxtA1 ILE 54 HD13 -0.66 -0.02 -0.08 -0.04 0.88 0.08 3hxtA1 PHE 55 H -0.25 0.12 0.14 -0.55 8.34 7.79 3hxtA1 PHE 55 HA 0.04 0.16 0.83 -0.75 4.62 4.90 3hxtA1 PHE 55 HB2 0.07 0.03 0.05 -0.04 3.15 3.27 3hxtA1 PHE 55 HB3 0.12 0.03 0.05 -0.04 3.06 3.22 3hxtA1 PHE 55 HD2 0.03 0.13 -0.30 -0.04 7.28 7.10 3hxtA1 PHE 55 HE2 -0.02 0.06 -0.24 -0.04 7.38 7.14 3hxtA1 PHE 55 HZ -0.08 0.03 -0.05 -0.04 7.32 7.18 3hxtA1 LEU 56 H 0.21 0.20 0.18 -0.55 8.37 8.41 3hxtA1 LEU 56 HA 0.02 0.04 0.78 -0.75 4.35 4.44 3hxtA1 LEU 56 HB2 0.11 0.03 0.17 -0.04 1.64 1.92 3hxtA1 LEU 56 HB3 0.07 0.03 0.07 -0.04 1.64 1.78 3hxtA1 LEU 56 HG 0.06 -0.02 0.02 -0.04 1.64 1.66 3hxtA1 LEU 56 HD13 0.05 0.08 0.02 -0.04 0.93 1.05 3hxtA1 LEU 56 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3hxtA1 SER 57 H 0.07 0.02 0.15 -0.55 8.46 8.15 3hxtA1 SER 57 HA 0.32 -0.02 0.07 -0.75 4.49 4.11 3hxtA1 SER 57 HB2 0.08 -0.11 0.14 -0.04 3.95 4.02 3hxtA1 SER 57 HB3 0.15 0.30 -0.11 -0.04 3.93 4.22 3hxtA1 MET 58 H 0.15 0.03 0.14 -0.55 8.47 8.24 3hxtA1 MET 58 HA 0.13 0.25 0.77 -0.75 4.52 4.92 3hxtA1 MET 58 HB2 0.11 -0.06 0.04 -0.04 2.15 2.19 3hxtA1 MET 58 HB3 0.16 -0.04 0.18 -0.04 2.03 2.29 3hxtA1 MET 58 HG2 0.15 0.14 -0.02 -0.04 2.63 2.86 3hxtA1 MET 58 HG3 0.07 -0.02 0.04 -0.04 2.56 2.61 3hxtA1 MET 58 HE3 -0.30 -0.02 -0.01 -0.04 2.10 1.73 3hxtA1 GLN 59 H 0.12 0.18 0.15 -0.55 8.47 8.37 3hxtA1 GLN 59 HA 0.11 0.14 0.41 -0.75 4.36 4.27 3hxtA1 GLN 59 HB2 0.08 0.00 0.12 -0.04 2.15 2.31 3hxtA1 GLN 59 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 3hxtA1 GLN 59 HG2 0.07 0.01 0.06 -0.04 2.40 2.50 3hxtA1 GLN 59 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 3hxtA1 GLN 59 HE21 0.06 -0.03 -0.07 -0.04 6.97 6.89 3hxtA1 GLN 59 HE22 0.07 0.05 -0.09 -0.04 7.69 7.69 3hxtA1 ASP 60 H 0.13 -0.01 -0.26 -0.55 8.40 7.71 3hxtA1 ASP 60 HA 0.17 0.28 0.80 -0.75 4.63 5.13 3hxtA1 ASP 60 HB2 0.12 0.04 0.20 -0.04 2.71 3.03 3hxtA1 ASP 60 HB3 0.10 0.06 0.05 -0.04 2.70 2.86 3hxtA1 GLU 61 H 0.22 0.39 -0.51 -0.55 8.60 8.16 3hxtA1 GLU 61 HA 0.05 0.17 0.87 -0.75 4.29 4.62 3hxtA1 GLU 61 HB2 0.15 0.02 0.02 -0.04 2.09 2.24 3hxtA1 GLU 61 HB3 0.16 0.08 0.01 -0.04 1.99 2.20 3hxtA1 GLU 61 HG2 -0.05 0.14 -0.04 -0.04 2.34 2.35 3hxtA1 GLU 61 HG3 0.05 -0.12 -0.33 -0.04 2.34 1.90 3hxtA1 ILE 62 H -0.41 0.15 0.05 -0.55 8.25 7.50 3hxtA1 ILE 62 HA -0.26 0.01 0.44 -0.75 4.18 3.62 3hxtA1 ILE 62 HB -0.09 0.04 -0.02 -0.04 1.89 1.78 3hxtA1 ILE 62 HG12 -0.95 -0.05 -0.20 -0.04 1.49 0.25 3hxtA1 ILE 62 HG13 -0.26 -0.02 -0.47 -0.04 1.21 0.43 3hxtA1 ILE 62 HG23 -0.12 -0.03 -0.29 -0.04 0.93 0.46 3hxtA1 ILE 62 HD13 -0.19 0.02 -0.21 -0.04 0.88 0.45 3hxtA1 GLU 63 H 0.05 0.11 0.17 -0.55 8.60 8.39 3hxtA1 GLU 63 HA 0.03 0.11 0.65 -0.75 4.29 4.31 3hxtA1 GLU 63 HB2 0.07 0.14 0.12 -0.04 2.09 2.38 3hxtA1 GLU 63 HB3 0.03 -0.03 0.19 -0.04 1.99 2.14 3hxtA1 GLU 63 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 3hxtA1 GLU 63 HG3 -0.01 -0.23 -0.07 -0.04 2.34 1.98 3hxtA1 THR 64 H -0.11 0.20 0.20 -0.55 8.28 8.02 3hxtA1 THR 64 HA -0.26 0.16 0.70 -0.75 4.39 4.23 3hxtA1 THR 64 HB -0.44 -0.07 0.14 -0.04 4.32 3.91 3hxtA1 THR 64 HG23 -0.88 0.04 -0.05 -0.04 1.22 0.28 3hxtA1 GLU 65 H -0.06 0.11 -0.21 -0.55 8.60 7.89 3hxtA1 GLU 65 HA -0.04 0.09 0.29 -0.75 4.29 3.87 3hxtA1 GLU 65 HB2 -0.01 0.05 0.09 -0.04 2.09 2.17 3hxtA1 GLU 65 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.98 3hxtA1 GLU 65 HG2 -0.01 0.01 -0.31 -0.04 2.34 1.99 3hxtA1 GLU 65 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 3hxtA1 GLU 66 H -0.06 0.14 -0.20 -0.55 8.60 7.93 3hxtA1 GLU 66 HA -0.03 0.08 0.39 -0.75 4.29 3.98 3hxtA1 GLU 66 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.06 3hxtA1 GLU 66 HB3 -0.07 0.02 0.02 -0.04 1.99 1.93 3hxtA1 GLU 66 HG2 -0.04 0.03 -0.16 -0.04 2.34 2.13 3hxtA1 GLU 66 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 3hxtA1 ILE 67 H -0.15 0.11 -0.24 -0.55 8.25 7.41 3hxtA1 ILE 67 HA -0.15 0.08 0.41 -0.75 4.18 3.77 3hxtA1 ILE 67 HB -0.37 0.08 0.09 -0.04 1.89 1.65 3hxtA1 ILE 67 HG12 -0.32 0.07 0.02 -0.04 1.49 1.22 3hxtA1 ILE 67 HG13 -0.22 -0.11 0.03 -0.04 1.21 0.86 3hxtA1 ILE 67 HG23 -0.49 0.01 -0.14 -0.04 0.93 0.27 3hxtA1 ILE 67 HD13 -0.42 0.01 -0.08 -0.04 0.88 0.35 3hxtA1 ILE 68 H -0.12 0.56 -0.10 -0.55 8.25 8.04 3hxtA1 ILE 68 HA -0.04 0.04 0.42 -0.75 4.18 3.84 3hxtA1 ILE 68 HB 0.01 0.08 0.09 -0.04 1.89 2.03 3hxtA1 ILE 68 HG12 -0.06 0.00 -0.07 -0.04 1.49 1.32 3hxtA1 ILE 68 HG13 -0.15 0.06 -0.01 -0.04 1.21 1.07 3hxtA1 ILE 68 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.96 3hxtA1 ILE 68 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 3hxtA1 LYS 69 H 0.03 0.46 -0.16 -0.55 8.42 8.19 3hxtA1 LYS 69 HA 0.14 -0.02 0.45 -0.75 4.32 4.13 3hxtA1 LYS 69 HB2 0.02 0.19 0.16 -0.04 1.87 2.20 3hxtA1 LYS 69 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.76 3hxtA1 LYS 69 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 3hxtA1 LYS 69 HG3 0.02 0.13 0.05 -0.04 1.46 1.62 3hxtA1 LYS 69 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.65 3hxtA1 LYS 69 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3hxtA1 LYS 69 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.91 3hxtA1 LYS 69 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 3hxtA1 ASP 70 H 0.03 0.37 -0.25 -0.55 8.40 8.00 3hxtA1 ASP 70 HA 0.07 0.01 0.39 -0.75 4.63 4.35 3hxtA1 ASP 70 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 3hxtA1 ASP 70 HB3 0.08 0.09 0.10 -0.04 2.70 2.93 3hxtA1 ILE 71 H 0.05 0.60 -0.07 -0.55 8.25 8.28 3hxtA1 ILE 71 HA 0.03 0.06 0.32 -0.75 4.18 3.84 3hxtA1 ILE 71 HB -0.18 0.08 0.11 -0.04 1.89 1.86 3hxtA1 ILE 71 HG12 0.17 0.02 -0.11 -0.04 1.49 1.53 3hxtA1 ILE 71 HG13 0.20 0.08 -0.06 -0.04 1.21 1.39 3hxtA1 ILE 71 HG23 -0.47 -0.01 -0.29 -0.04 0.93 0.12 3hxtA1 ILE 71 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 3hxtA1 PHE 72 H 0.08 0.37 -0.26 -0.55 8.34 7.98 3hxtA1 PHE 72 HA -0.01 0.14 0.46 -0.75 4.62 4.46 3hxtA1 PHE 72 HB2 -0.01 0.07 0.14 -0.04 3.15 3.31 3hxtA1 PHE 72 HB3 -0.01 -0.03 0.06 -0.04 3.06 3.04 3hxtA1 PHE 72 HD2 -0.03 0.15 -0.02 -0.04 7.28 7.35 3hxtA1 PHE 72 HE2 -0.05 0.04 -0.19 -0.04 7.38 7.13 3hxtA1 PHE 72 HZ -0.06 -0.00 -0.35 -0.04 7.32 6.87 3hxtA1 GLN 73 H 0.12 0.37 -0.14 -0.55 8.47 8.28 3hxtA1 GLN 73 HA 0.07 -0.00 0.53 -0.75 4.36 4.20 3hxtA1 GLN 73 HB2 0.06 0.11 0.19 -0.04 2.15 2.47 3hxtA1 GLN 73 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 3hxtA1 GLN 73 HG2 0.05 -0.06 0.06 -0.04 2.40 2.40 3hxtA1 GLN 73 HG3 0.07 0.21 0.09 -0.04 2.39 2.73 3hxtA1 GLN 73 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.85 3hxtA1 GLN 73 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 3hxtA1 ARG 74 H 0.03 0.51 -0.21 -0.55 8.46 8.23 3hxtA1 ARG 74 HA 0.00 0.06 0.64 -0.75 4.34 4.29 3hxtA1 ARG 74 HB2 -0.05 0.05 0.09 -0.04 1.90 1.96 3hxtA1 ARG 74 HB3 -0.07 0.04 0.15 -0.04 1.80 1.88 3hxtA1 ARG 74 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 3hxtA1 ARG 74 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 3hxtA1 ARG 74 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.07 3hxtA1 ARG 74 HD3 -0.08 0.09 0.00 -0.04 3.22 3.19 3hxtA1 GLY 75 H 0.03 0.29 -0.65 -0.55 8.43 7.55 3hxtA1 GLY 75 HA2 0.03 0.03 0.31 -0.51 4.01 3.88 3hxtA1 GLY 75 HA3 0.00 -0.05 0.38 -0.51 4.01 3.83 3hxtA1 LYS 76 H -0.09 0.41 -0.16 -0.55 8.42 8.02 3hxtA1 LYS 76 HA -0.07 0.17 0.60 -0.75 4.32 4.27 3hxtA1 LYS 76 HB2 -0.16 -0.14 -0.13 -0.04 1.87 1.38 3hxtA1 LYS 76 HB3 -0.09 -0.04 -0.15 -0.04 1.79 1.46 3hxtA1 LYS 76 HG2 -0.13 0.21 -0.04 -0.04 1.46 1.45 3hxtA1 LYS 76 HG3 -0.13 -0.02 -0.08 -0.04 1.46 1.19 3hxtA1 LYS 76 HD2 -0.17 -0.20 -0.10 -0.04 1.69 1.18 3hxtA1 LYS 76 HD3 -0.21 -0.08 -0.21 -0.04 1.68 1.14 3hxtA1 LYS 76 HE2 -0.39 -0.11 -0.06 -0.04 2.99 2.39 3hxtA1 LYS 76 HE3 -1.24 -0.08 -0.10 -0.04 2.99 1.52 3hxtA1 ILE 77 H -0.03 0.62 0.35 -0.55 8.25 8.65 3hxtA1 ILE 77 HA -0.12 0.09 0.74 -0.75 4.18 4.13 3hxtA1 ILE 77 HB 0.13 -0.10 0.23 -0.04 1.89 2.11 3hxtA1 ILE 77 HG12 0.01 0.17 0.18 -0.04 1.49 1.81 3hxtA1 ILE 77 HG13 0.06 -0.04 0.05 -0.04 1.21 1.23 3hxtA1 ILE 77 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 3hxtA1 ILE 77 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3hxtA1 CYS 78 H -0.29 0.24 0.18 -0.55 8.50 8.08 3hxtA1 CYS 78 HA -0.11 0.21 0.74 -0.75 4.58 4.66 3hxtA1 CYS 78 HB2 -0.73 0.06 -0.15 -0.04 2.97 2.10 3hxtA1 CYS 78 HB3 -0.33 0.05 0.06 -0.04 2.97 2.71 3hxtA1 PHE 79 H 0.16 0.63 0.41 -0.55 8.34 8.98 3hxtA1 PHE 79 HA -0.00 0.25 0.83 -0.75 4.62 4.94 3hxtA1 PHE 79 HB2 -0.02 -0.00 -0.01 -0.04 3.15 3.08 3hxtA1 PHE 79 HB3 -0.04 -0.14 -0.31 -0.04 3.06 2.53 3hxtA1 PHE 79 HD2 -0.01 0.09 -0.33 -0.04 7.28 6.99 3hxtA1 PHE 79 HE2 -0.00 0.02 -0.25 -0.04 7.38 7.10 3hxtA1 PHE 79 HZ 0.00 0.05 -0.14 -0.04 7.32 7.18 3hxtA1 ILE 80 H 0.08 0.67 0.33 -0.55 8.25 8.78 3hxtA1 ILE 80 HA 0.04 0.32 1.05 -0.75 4.18 4.84 3hxtA1 ILE 80 HB 0.02 0.04 0.16 -0.04 1.89 2.07 3hxtA1 ILE 80 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 3hxtA1 ILE 80 HG13 -0.00 -0.03 -0.09 -0.04 1.21 1.05 3hxtA1 ILE 80 HG23 0.04 0.03 -0.16 -0.04 0.93 0.80 3hxtA1 ILE 80 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 3hxtA1 PRO 81 HA -0.44 0.14 0.53 -0.51 4.44 4.17 3hxtA1 PRO 81 HB2 -0.40 0.01 0.06 -0.04 2.28 1.92 3hxtA1 PRO 81 HB3 -0.95 -0.03 0.02 -0.04 2.02 1.01 3hxtA1 PRO 81 HG2 0.09 -0.04 0.08 -0.04 2.03 2.12 3hxtA1 PRO 81 HG3 -0.08 0.04 -0.02 -0.04 2.03 1.92 3hxtA1 PRO 81 HD2 0.03 0.06 0.32 -0.04 3.68 4.04 3hxtA1 PRO 81 HD3 0.04 0.37 0.22 -0.04 3.65 4.25 3hxtA1 ARG 82 H -0.44 0.68 0.32 -0.55 8.46 8.47 3hxtA1 ARG 82 HA -0.18 0.15 0.63 -0.75 4.34 4.19 3hxtA1 ARG 82 HB2 -0.10 0.07 0.01 -0.04 1.90 1.84 3hxtA1 ARG 82 HB3 -0.15 -0.13 0.14 -0.04 1.80 1.62 3hxtA1 ARG 82 HG2 -0.06 -0.02 -0.21 -0.04 1.67 1.34 3hxtA1 ARG 82 HG3 -0.02 0.13 0.02 -0.04 1.67 1.76 3hxtA1 ARG 82 HD2 0.01 0.09 -0.12 -0.04 3.22 3.15 3hxtA1 ARG 82 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 3hxtA1 TYR 83 H -0.21 0.17 0.03 -0.55 8.29 7.74 3hxtA1 TYR 83 HA -0.51 0.11 0.63 -0.75 4.56 4.03 3hxtA1 TYR 83 HB2 -1.24 -0.03 -0.00 -0.04 3.06 1.74 3hxtA1 TYR 83 HB3 -1.20 0.07 -0.14 -0.04 2.98 1.68 3hxtA1 TYR 83 HD2 -1.21 0.05 -0.09 -0.04 7.15 5.86 3hxtA1 TYR 83 HE2 -0.34 -0.02 -0.06 -0.04 6.85 6.39 3hxtA1 ARG 84 H -0.06 0.89 0.32 -0.55 8.46 9.06 3hxtA1 ARG 84 HA 0.02 0.10 0.82 -0.75 4.34 4.52 3hxtA1 ARG 84 HB2 0.19 0.09 0.21 -0.04 1.90 2.35 3hxtA1 ARG 84 HB3 0.14 -0.12 0.05 -0.04 1.80 1.83 3hxtA1 ARG 84 HG2 0.09 0.07 -0.16 -0.04 1.67 1.62 3hxtA1 ARG 84 HG3 0.37 -0.01 -0.08 -0.04 1.67 1.91 3hxtA1 ARG 84 HD2 0.10 0.00 0.01 -0.04 3.22 3.29 3hxtA1 ARG 84 HD3 0.11 0.05 -0.04 -0.04 3.22 3.29 3hxtA1 PHE 85 H 0.20 0.20 0.06 -0.55 8.34 8.25 3hxtA1 PHE 85 HA 0.26 0.15 0.26 -0.75 4.62 4.53 3hxtA1 PHE 85 HB2 0.13 -0.01 0.09 -0.04 3.15 3.32 3hxtA1 PHE 85 HB3 0.17 0.04 0.07 -0.04 3.06 3.30 3hxtA1 PHE 85 HD2 0.17 0.03 0.02 -0.04 7.28 7.46 3hxtA1 PHE 85 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.28 3hxtA1 PHE 85 HZ 0.07 0.00 -0.00 -0.04 7.32 7.35 3hxtA1 GLN 86 H 0.20 0.00 -0.26 -0.55 8.47 7.86 3hxtA1 GLN 86 HA 0.14 0.08 0.43 -0.75 4.36 4.25 3hxtA1 GLN 86 HB2 0.11 -0.03 -0.01 -0.04 2.15 2.18 3hxtA1 GLN 86 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 3hxtA1 GLN 86 HG2 0.08 0.03 0.02 -0.04 2.40 2.48 3hxtA1 GLN 86 HG3 0.11 0.02 0.02 -0.04 2.39 2.50 3hxtA1 GLN 86 HE21 0.11 0.01 0.02 -0.04 6.97 7.07 3hxtA1 GLN 86 HE22 0.09 0.03 0.01 -0.04 7.69 7.77 3hxtA1 SER 87 H 0.15 0.39 -0.33 -0.55 8.46 8.13 3hxtA1 SER 87 HA 0.03 0.20 0.67 -0.75 4.49 4.63 3hxtA1 SER 87 HB2 0.03 -0.06 0.16 -0.04 3.95 4.04 3hxtA1 SER 87 HB3 0.06 0.05 -0.23 -0.04 3.93 3.77 3hxtA1 ASN 88 H -0.03 0.14 0.09 -0.55 8.53 8.19 3hxtA1 ASN 88 HA -0.79 0.20 0.86 -0.75 4.76 4.27 3hxtA1 ASN 88 HB2 -0.33 0.02 0.06 -0.04 2.88 2.58 3hxtA1 ASN 88 HB3 -0.23 0.05 0.08 -0.04 2.79 2.65 3hxtA1 ASN 88 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 3hxtA1 ASN 88 HD22 -0.07 0.05 0.04 -0.04 7.74 7.72 3hxtA1 HIS 89 H 0.22 0.10 -0.33 -0.55 8.41 7.85 3hxtA1 HIS 89 HA 0.10 0.18 0.84 -0.75 4.63 5.00 3hxtA1 HIS 89 HB2 0.04 -0.00 0.01 -0.04 3.26 3.28 3hxtA1 HIS 89 HB3 0.07 -0.05 0.07 -0.04 3.20 3.24 3hxtA1 HIS 89 HD2 0.05 0.01 0.03 -0.04 6.97 7.01 3hxtA1 HIS 89 HE1 0.01 -0.01 -0.15 -0.04 7.75 7.56 3hxtA1 MET 90 H -0.22 0.32 0.21 -0.55 8.47 8.23 3hxtA1 MET 90 HA -0.45 0.23 0.76 -0.75 4.52 4.31 3hxtA1 MET 90 HB2 -0.77 0.04 -0.08 -0.04 2.15 1.29 3hxtA1 MET 90 HB3 -0.34 -0.06 -0.22 -0.04 2.03 1.37 3hxtA1 MET 90 HG2 -0.14 0.05 -0.06 -0.04 2.63 2.44 3hxtA1 MET 90 HG3 -0.55 0.03 -0.32 -0.04 2.56 1.67 3hxtA1 MET 90 HE3 -1.09 0.02 -0.14 -0.04 2.10 0.85 3hxtA1 ASP 91 H -0.38 0.59 0.27 -0.55 8.40 8.33 3hxtA1 ASP 91 HA -0.10 0.17 0.72 -0.75 4.63 4.66 3hxtA1 ASP 91 HB2 -0.12 0.06 -0.01 -0.04 2.71 2.60 3hxtA1 ASP 91 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 3hxtA1 MET 92 H -0.12 0.12 0.10 -0.55 8.47 8.02 3hxtA1 MET 92 HA -0.21 0.32 0.72 -0.75 4.52 4.60 3hxtA1 MET 92 HB2 -0.18 -0.11 0.07 -0.04 2.15 1.89 3hxtA1 MET 92 HB3 -0.07 0.07 -0.14 -0.04 2.03 1.85 3hxtA1 MET 92 HG2 -1.17 -0.08 -0.30 -0.04 2.63 1.04 3hxtA1 MET 92 HG3 -0.42 0.04 -0.16 -0.04 2.56 1.98 3hxtA1 MET 92 HE3 -0.65 -0.01 -0.18 -0.04 2.10 1.22 3hxtA1 VAL 93 H 0.02 0.80 0.25 -0.55 8.24 8.76 3hxtA1 VAL 93 HA 0.18 0.26 0.98 -0.75 4.13 4.80 3hxtA1 VAL 93 HB 0.04 0.04 -0.06 -0.04 2.12 2.10 3hxtA1 VAL 93 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.65 3hxtA1 VAL 93 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.86 3hxtA1 ARG 94 H 0.13 0.47 0.27 -0.55 8.46 8.78 3hxtA1 ARG 94 HA -0.43 0.22 0.62 -0.75 4.34 4.00 3hxtA1 ARG 94 HB2 -0.24 -0.00 0.07 -0.04 1.90 1.68 3hxtA1 ARG 94 HB3 -0.08 -0.14 0.16 -0.04 1.80 1.70 3hxtA1 ARG 94 HG2 -0.18 -0.03 -0.24 -0.04 1.67 1.18 3hxtA1 ARG 94 HG3 -0.65 0.19 0.05 -0.04 1.67 1.23 3hxtA1 ARG 94 HD2 -0.28 -0.00 -0.06 -0.04 3.22 2.84 3hxtA1 ARG 94 HD3 -0.09 -0.08 -0.03 -0.04 3.22 2.97 3hxtA1 ILE 95 H -0.11 0.53 0.36 -0.55 8.25 8.49 3hxtA1 ILE 95 HA -0.01 0.14 0.85 -0.75 4.18 4.42 3hxtA1 ILE 95 HB 0.05 -0.10 0.04 -0.04 1.89 1.84 3hxtA1 ILE 95 HG12 0.05 0.02 -0.09 -0.04 1.49 1.43 3hxtA1 ILE 95 HG13 0.21 0.06 -0.05 -0.04 1.21 1.38 3hxtA1 ILE 95 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 3hxtA1 ILE 95 HD13 0.18 -0.00 -0.16 -0.04 0.88 0.86 3hxtA1 GLU 96 H -0.03 0.06 0.15 -0.55 8.60 8.23 3hxtA1 GLU 96 HA 0.08 0.28 0.68 -0.75 4.29 4.57 3hxtA1 GLU 96 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.97 3hxtA1 GLU 96 HB3 -0.03 0.04 0.11 -0.04 1.99 2.07 3hxtA1 GLU 96 HG2 -0.02 -0.05 -0.18 -0.04 2.34 2.04 3hxtA1 GLU 96 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.26 3hxtA1 SER 97 H -0.27 0.15 0.08 -0.55 8.46 7.88 3hxtA1 SER 97 HA -1.39 0.25 0.44 -0.75 4.49 3.03 3hxtA1 SER 97 HB2 -0.33 0.03 0.15 -0.04 3.95 3.76 3hxtA1 SER 97 HB3 -0.27 0.22 -0.11 -0.04 3.93 3.72 3hxtA1 PRO 98 HA -0.05 0.12 0.47 -0.51 4.44 4.47 3hxtA1 PRO 98 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 3hxtA1 PRO 98 HB3 0.01 0.04 0.01 -0.04 2.02 2.05 3hxtA1 PRO 98 HG2 -0.05 0.07 0.07 -0.04 2.03 2.09 3hxtA1 PRO 98 HG3 0.12 0.15 -0.04 -0.04 2.03 2.23 3hxtA1 PRO 98 HD2 -0.33 0.07 0.21 -0.04 3.68 3.59 3hxtA1 PRO 98 HD3 -0.99 0.23 0.18 -0.04 3.65 3.04 3hxtA1 GLU 99 H -0.17 0.16 -0.16 -0.55 8.60 7.88 3hxtA1 GLU 99 HA -0.05 0.10 0.33 -0.75 4.29 3.91 3hxtA1 GLU 99 HB2 -0.09 -0.00 -0.00 -0.04 2.09 1.95 3hxtA1 GLU 99 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.92 3hxtA1 GLU 99 HG2 -0.05 0.05 0.00 -0.04 2.34 2.30 3hxtA1 GLU 99 HG3 -0.05 0.01 -0.00 -0.04 2.34 2.26 3hxtA1 GLU 100 H -0.12 0.11 -0.37 -0.55 8.60 7.67 3hxtA1 GLU 100 HA -0.04 0.08 0.42 -0.75 4.29 3.98 3hxtA1 GLU 100 HB2 -0.08 -0.05 0.08 -0.04 2.09 2.00 3hxtA1 GLU 100 HB3 -0.07 0.13 0.07 -0.04 1.99 2.08 3hxtA1 GLU 100 HG2 -0.02 0.04 -0.18 -0.04 2.34 2.15 3hxtA1 GLU 100 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3hxtA1 ILE 101 H -0.04 0.31 -0.36 -0.55 8.25 7.61 3hxtA1 ILE 101 HA 0.01 0.03 0.25 -0.75 4.18 3.72 3hxtA1 ILE 101 HB 0.00 0.18 0.13 -0.04 1.89 2.16 3hxtA1 ILE 101 HG12 0.03 0.00 -0.01 -0.04 1.49 1.48 3hxtA1 ILE 101 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 3hxtA1 ILE 101 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 3hxtA1 ILE 101 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 3hxtA1 SER 102 H -0.01 0.23 -0.35 -0.55 8.46 7.78 3hxtA1 SER 102 HA 0.01 0.05 0.35 -0.75 4.49 4.15 3hxtA1 SER 102 HB2 -0.01 0.15 0.05 -0.04 3.95 4.09 3hxtA1 SER 102 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 3hxtA1 LEU 103 H -0.01 0.43 -0.35 -0.55 8.37 7.90 3hxtA1 LEU 103 HA 0.00 0.14 0.77 -0.75 4.35 4.51 3hxtA1 LEU 103 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 3hxtA1 LEU 103 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.63 3hxtA1 LEU 103 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 3hxtA1 LEU 103 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3hxtA1 LEU 103 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 3hxtA1 LEU 104 H 0.01 0.28 -0.21 -0.55 8.37 7.91 3hxtA1 LEU 104 HA 0.02 -0.02 0.36 -0.75 4.35 3.95 3hxtA1 LEU 104 HB2 0.03 0.08 0.05 -0.04 1.64 1.76 3hxtA1 LEU 104 HB3 0.03 0.10 -0.10 -0.04 1.64 1.63 3hxtA1 LEU 104 HG 0.01 0.11 -0.06 -0.04 1.64 1.65 3hxtA1 LEU 104 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.73 3hxtA1 LEU 104 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 3hxtA1 PRO 105 HA 0.03 0.08 0.61 -0.51 4.44 4.65 3hxtA1 PRO 105 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 3hxtA1 PRO 105 HB3 0.03 -0.02 0.16 -0.04 2.02 2.15 3hxtA1 PRO 105 HG2 0.05 0.12 0.10 -0.04 2.03 2.26 3hxtA1 PRO 105 HG3 0.03 -0.07 0.15 -0.04 2.03 2.11 3hxtA1 PRO 105 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 3hxtA1 PRO 105 HD3 0.03 0.13 0.23 -0.04 3.65 3.99 3hxtA1 LYS 106 H 0.04 0.12 0.15 -0.55 8.42 8.18 3hxtA1 LYS 106 HA 0.09 0.25 0.79 -0.75 4.32 4.70 3hxtA1 LYS 106 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.80 3hxtA1 LYS 106 HB3 0.07 -0.10 -0.24 -0.04 1.79 1.49 3hxtA1 LYS 106 HG2 0.06 -0.00 -0.45 -0.04 1.46 1.03 3hxtA1 LYS 106 HG3 0.05 0.12 -0.49 -0.04 1.46 1.09 3hxtA1 LYS 106 HD2 0.03 0.07 -0.10 -0.04 1.69 1.66 3hxtA1 LYS 106 HD3 0.03 -0.07 -0.08 -0.04 1.68 1.53 3hxtA1 LYS 106 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 3hxtA1 LYS 106 HE3 0.05 -0.07 -0.11 -0.04 2.99 2.82 3hxtA1 THR 107 H 0.14 0.51 0.18 -0.55 8.28 8.57 3hxtA1 THR 107 HA 0.08 0.19 0.63 -0.75 4.39 4.54 3hxtA1 THR 107 HB 0.05 -0.07 0.19 -0.04 4.32 4.45 3hxtA1 THR 107 HG23 0.37 0.12 -0.00 -0.04 1.22 1.66 3hxtA1 SER 108 H -0.17 0.18 0.16 -0.55 8.46 8.08 3hxtA1 SER 108 HA -0.11 0.15 0.53 -0.75 4.49 4.31 3hxtA1 SER 108 HB2 -0.27 0.05 0.14 -0.04 3.95 3.83 3hxtA1 SER 108 HB3 -0.20 0.02 0.15 -0.04 3.93 3.85 3hxtA1 TRP 109 H 0.26 -0.02 -0.43 -0.55 7.97 7.23 3hxtA1 TRP 109 HA -0.03 0.22 0.76 -0.75 4.62 4.81 3hxtA1 TRP 109 HB2 0.03 -0.04 0.00 -0.04 3.23 3.18 3hxtA1 TRP 109 HB3 0.01 0.04 0.10 -0.04 3.23 3.34 3hxtA1 TRP 109 HD1 -0.27 -0.09 -0.04 -0.04 7.22 6.78 3hxtA1 TRP 109 HE1 -0.02 0.02 -0.04 -0.04 10.20 10.12 3hxtA1 TRP 109 HE3 -0.00 0.00 0.03 -0.04 7.59 7.58 3hxtA1 TRP 109 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 3hxtA1 TRP 109 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 3hxtA1 TRP 109 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 3hxtA1 ASN 110 H 0.08 0.52 -0.36 -0.55 8.53 8.23 3hxtA1 ASN 110 HA 0.07 0.09 0.22 -0.75 4.76 4.39 3hxtA1 ASN 110 HB2 0.08 0.15 -0.03 -0.04 2.88 3.04 3hxtA1 ASN 110 HB3 0.06 -0.02 0.23 -0.04 2.79 3.03 3hxtA1 ASN 110 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 3hxtA1 ASN 110 HD22 -0.00 0.02 -0.25 -0.04 7.74 7.46 3hxtA1 ILE 111 H 0.19 -0.10 -0.24 -0.55 8.25 7.56 3hxtA1 ILE 111 HA 0.12 0.28 0.79 -0.75 4.18 4.62 3hxtA1 ILE 111 HB 0.20 -0.17 -0.00 -0.04 1.89 1.88 3hxtA1 ILE 111 HG12 0.24 -0.02 -0.32 -0.04 1.49 1.35 3hxtA1 ILE 111 HG13 0.13 -0.06 -0.08 -0.04 1.21 1.17 3hxtA1 ILE 111 HG23 0.15 0.07 -0.07 -0.04 0.93 1.03 3hxtA1 ILE 111 HD13 0.14 0.05 -0.25 -0.04 0.88 0.77 3hxtA1 PRO 112 HA 0.08 0.27 0.54 -0.51 4.44 4.81 3hxtA1 PRO 112 HB2 0.05 -0.08 0.04 -0.04 2.28 2.25 3hxtA1 PRO 112 HB3 0.05 0.18 0.04 -0.04 2.02 2.25 3hxtA1 PRO 112 HG2 0.05 -0.04 0.03 -0.04 2.03 2.03 3hxtA1 PRO 112 HG3 0.05 0.10 -0.02 -0.04 2.03 2.12 3hxtA1 PRO 112 HD2 0.08 0.02 0.17 -0.04 3.68 3.92 3hxtA1 PRO 112 HD3 0.08 0.25 0.17 -0.04 3.65 4.11 3hxtA1 GLN 113 H 0.08 0.68 0.29 -0.55 8.47 8.97 3hxtA1 GLN 113 HA 0.04 0.08 0.22 -0.75 4.36 3.95 3hxtA1 GLN 113 HB2 0.02 0.07 0.25 -0.04 2.15 2.44 3hxtA1 GLN 113 HB3 0.09 0.07 0.11 -0.04 2.02 2.24 3hxtA1 GLN 113 HG2 0.17 -0.09 -0.09 -0.04 2.40 2.35 3hxtA1 GLN 113 HG3 0.10 0.20 -0.24 -0.04 2.39 2.40 3hxtA1 GLN 113 HE21 0.05 0.32 0.09 -0.04 6.97 7.39 3hxtA1 GLN 113 HE22 0.15 0.03 -0.04 -0.04 7.69 7.79 3hxtA1 PRO 114 HA 0.03 -0.02 0.51 -0.51 4.44 4.45 3hxtA1 PRO 114 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 3hxtA1 PRO 114 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 3hxtA1 PRO 114 HG2 0.01 0.04 -0.04 -0.04 2.03 2.01 3hxtA1 PRO 114 HG3 0.02 0.02 -0.01 -0.04 2.03 2.01 3hxtA1 PRO 114 HD2 0.00 0.11 0.13 -0.04 3.68 3.88 3hxtA1 PRO 114 HD3 0.02 0.12 0.07 -0.04 3.65 3.82 3hxtA1 GLY 115 H 0.03 0.04 0.20 -0.55 8.43 8.15 3hxtA1 GLY 115 HA2 0.06 0.14 0.47 -0.51 4.01 4.18 3hxtA1 GLY 115 HA3 0.04 -0.04 0.38 -0.51 4.01 3.88 3hxtA1 GLU 116 H 0.05 0.11 0.14 -0.55 8.60 8.36 3hxtA1 GLU 116 HA 0.05 0.15 0.30 -0.75 4.29 4.04 3hxtA1 GLU 116 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 3hxtA1 GLU 116 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 3hxtA1 GLU 116 HG2 0.06 0.03 0.04 -0.04 2.34 2.43 3hxtA1 GLU 116 HG3 0.07 0.00 0.05 -0.04 2.34 2.43 3hxtA1 GLY 117 H 0.03 0.03 -0.15 -0.55 8.43 7.79 3hxtA1 GLY 117 HA2 0.02 0.16 0.55 -0.51 4.01 4.23 3hxtA1 GLY 117 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 3hxtA1 ASP 118 H 0.03 0.33 -0.57 -0.55 8.40 7.64 3hxtA1 ASP 118 HA 0.02 0.04 0.48 -0.75 4.63 4.42 3hxtA1 ASP 118 HB2 0.02 -0.16 0.01 -0.04 2.71 2.54 3hxtA1 ASP 118 HB3 0.02 0.14 0.05 -0.04 2.70 2.87 3hxtA1 VAL 119 H 0.02 0.15 0.16 -0.55 8.24 8.02 3hxtA1 VAL 119 HA 0.02 0.06 0.44 -0.75 4.13 3.89 3hxtA1 VAL 119 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 3hxtA1 VAL 119 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3hxtA1 VAL 119 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 3hxtA1 ARG 120 H 0.03 0.19 0.18 -0.55 8.46 8.31 3hxtA1 ARG 120 HA 0.03 0.18 0.95 -0.75 4.34 4.74 3hxtA1 ARG 120 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.84 3hxtA1 ARG 120 HB3 0.04 -0.02 -0.06 -0.04 1.80 1.72 3hxtA1 ARG 120 HG2 0.02 0.07 -0.58 -0.04 1.67 1.14 3hxtA1 ARG 120 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.52 3hxtA1 ARG 120 HD2 0.02 0.06 -0.07 -0.04 3.22 3.18 3hxtA1 ARG 120 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 3hxtA1 GLU 121 H 0.05 0.19 0.14 -0.55 8.60 8.42 3hxtA1 GLU 121 HA 0.07 0.08 0.70 -0.75 4.29 4.39 3hxtA1 GLU 121 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 3hxtA1 GLU 121 HB3 0.09 -0.04 0.16 -0.04 1.99 2.16 3hxtA1 GLU 121 HG2 0.22 0.05 -0.37 -0.04 2.34 2.19 3hxtA1 GLU 121 HG3 0.10 0.02 -0.03 -0.04 2.34 2.38 3hxtA1 GLU 122 H 0.07 0.18 0.18 -0.55 8.60 8.48 3hxtA1 GLU 122 HA 0.08 0.32 0.83 -0.75 4.29 4.76 3hxtA1 GLU 122 HB2 0.01 -0.04 0.14 -0.04 2.09 2.17 3hxtA1 GLU 122 HB3 0.00 -0.08 0.08 -0.04 1.99 1.96 3hxtA1 GLU 122 HG2 0.03 0.02 -0.11 -0.04 2.34 2.23 3hxtA1 GLU 122 HG3 0.04 0.15 -0.01 -0.04 2.34 2.48 3hxtA1 ALA 123 H -0.16 0.71 0.25 -0.55 8.40 8.65 3hxtA1 ALA 123 HA -0.67 0.13 0.30 -0.75 4.34 3.34 3hxtA1 ALA 123 HB3 -0.95 0.02 -0.07 -0.04 1.41 0.37 3hxtA1 LEU 124 H -0.16 0.08 -0.23 -0.55 8.37 7.52 3hxtA1 LEU 124 HA -0.29 0.08 0.49 -0.75 4.35 3.88 3hxtA1 LEU 124 HB2 -0.27 -0.03 0.01 -0.04 1.64 1.31 3hxtA1 LEU 124 HB3 -0.93 0.10 0.05 -0.04 1.64 0.81 3hxtA1 LEU 124 HG -0.22 -0.12 -0.06 -0.04 1.64 1.20 3hxtA1 LEU 124 HD13 -0.45 0.03 -0.10 -0.04 0.93 0.37 3hxtA1 LEU 124 HD23 -0.38 0.02 -0.07 -0.04 0.89 0.41 3hxtA1 SER 125 H -0.07 0.41 -0.37 -0.55 8.46 7.88 3hxtA1 SER 125 HA 0.01 0.13 0.65 -0.75 4.49 4.53 3hxtA1 SER 125 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 3hxtA1 SER 125 HB3 0.01 -0.11 0.11 -0.04 3.93 3.90 3hxtA1 THR 126 H -0.04 0.25 -0.29 -0.55 8.28 7.66 3hxtA1 THR 126 HA 0.03 0.22 0.91 -0.75 4.39 4.79 3hxtA1 THR 126 HB 0.07 0.01 0.17 -0.04 4.32 4.53 3hxtA1 THR 126 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.02 3hxtA1 GLY 127 H -0.01 0.12 -0.08 -0.55 8.43 7.90 3hxtA1 GLY 127 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 3hxtA1 GLY 127 HA3 0.01 0.20 0.83 -0.51 4.01 4.53 3hxtA1 GLY 128 H -0.11 0.37 0.09 -0.55 8.43 8.23 3hxtA1 GLY 128 HA2 -0.17 -0.11 0.06 -0.51 4.01 3.28 3hxtA1 GLY 128 HA3 -0.07 0.15 0.52 -0.51 4.01 4.10 3hxtA1 LEU 129 H -0.05 0.26 0.11 -0.55 8.37 8.13 3hxtA1 LEU 129 HA -0.04 0.16 0.79 -0.75 4.35 4.51 3hxtA1 LEU 129 HB2 0.01 -0.03 -0.10 -0.04 1.64 1.47 3hxtA1 LEU 129 HB3 0.01 0.04 -0.16 -0.04 1.64 1.50 3hxtA1 LEU 129 HG -0.21 -0.09 -0.72 -0.04 1.64 0.58 3hxtA1 LEU 129 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 3hxtA1 LEU 129 HD23 -0.17 -0.00 -0.38 -0.04 0.89 0.29 3hxtA1 ASP 130 H 0.01 0.51 0.35 -0.55 8.40 8.73 3hxtA1 ASP 130 HA 0.01 0.16 0.71 -0.75 4.63 4.76 3hxtA1 ASP 130 HB2 -0.01 -0.00 0.23 -0.04 2.71 2.89 3hxtA1 ASP 130 HB3 -0.01 0.05 0.12 -0.04 2.70 2.81 3hxtA1 LEU 131 H 0.01 0.38 0.19 -0.55 8.37 8.41 3hxtA1 LEU 131 HA 0.03 0.28 0.93 -0.75 4.35 4.84 3hxtA1 LEU 131 HB2 -0.03 0.06 -0.27 -0.04 1.64 1.35 3hxtA1 LEU 131 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3hxtA1 LEU 131 HG -0.47 -0.04 -0.35 -0.04 1.64 0.74 3hxtA1 LEU 131 HD13 -0.03 0.05 -0.19 -0.04 0.93 0.72 3hxtA1 LEU 131 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.49 3hxtA1 ILE 132 H -0.03 0.82 0.26 -0.55 8.25 8.75 3hxtA1 ILE 132 HA 0.08 0.14 0.95 -0.75 4.18 4.59 3hxtA1 ILE 132 HB 0.08 0.02 0.03 -0.04 1.89 1.98 3hxtA1 ILE 132 HG12 0.12 -0.01 -0.11 -0.04 1.49 1.44 3hxtA1 ILE 132 HG13 0.07 -0.04 -0.40 -0.04 1.21 0.80 3hxtA1 ILE 132 HG23 0.25 -0.02 -0.28 -0.04 0.93 0.84 3hxtA1 ILE 132 HD13 0.20 0.00 -0.13 -0.04 0.88 0.91 3hxtA1 PHE 133 H 0.23 0.67 0.26 -0.55 8.34 8.95 3hxtA1 PHE 133 HA 0.05 0.31 0.87 -0.75 4.62 5.09 3hxtA1 PHE 133 HB2 0.03 -0.05 0.31 -0.04 3.15 3.40 3hxtA1 PHE 133 HB3 0.07 -0.04 0.04 -0.04 3.06 3.09 3hxtA1 PHE 133 HD2 -0.03 0.13 -0.02 -0.04 7.28 7.33 3hxtA1 PHE 133 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 3hxtA1 PHE 133 HZ -0.06 0.03 -0.11 -0.04 7.32 7.13 3hxtA1 MET 134 H 0.11 0.56 0.11 -0.55 8.47 8.69 3hxtA1 MET 134 HA -0.26 0.14 0.62 -0.75 4.52 4.26 3hxtA1 MET 134 HB2 -0.03 -0.08 -0.05 -0.04 2.15 1.94 3hxtA1 MET 134 HB3 -0.06 0.06 -0.10 -0.04 2.03 1.89 3hxtA1 MET 134 HG2 -0.01 0.11 -0.18 -0.04 2.63 2.50 3hxtA1 MET 134 HG3 -0.02 -0.04 -0.15 -0.04 2.56 2.31 3hxtA1 MET 134 HE3 -0.08 -0.01 -0.10 -0.04 2.10 1.87 3hxtA1 PRO 135 HA -0.43 0.16 0.70 -0.51 4.44 4.36 3hxtA1 PRO 135 HB2 -0.58 0.00 0.03 -0.04 2.28 1.68 3hxtA1 PRO 135 HB3 -1.95 0.03 0.07 -0.04 2.02 0.12 3hxtA1 PRO 135 HG2 -0.49 -0.08 -0.01 -0.04 2.03 1.42 3hxtA1 PRO 135 HG3 -0.35 0.03 0.04 -0.04 2.03 1.70 3hxtA1 PRO 135 HD2 -1.46 0.01 0.21 -0.04 3.68 2.40 3hxtA1 PRO 135 HD3 -0.37 0.33 0.21 -0.04 3.65 3.79 3hxtA1 GLY 136 H -0.10 0.35 0.21 -0.55 8.43 8.34 3hxtA1 GLY 136 HA2 -0.21 -0.13 0.30 -0.51 4.01 3.47 3hxtA1 GLY 136 HA3 -0.42 0.12 0.38 -0.51 4.01 3.58 3hxtA1 LEU 137 H -0.24 0.51 0.39 -0.55 8.37 8.47 3hxtA1 LEU 137 HA -0.06 0.11 0.70 -0.75 4.35 4.35 3hxtA1 LEU 137 HB2 -0.12 0.11 0.05 -0.04 1.64 1.65 3hxtA1 LEU 137 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.54 3hxtA1 LEU 137 HG -0.05 -0.17 -0.11 -0.04 1.64 1.26 3hxtA1 LEU 137 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 3hxtA1 LEU 137 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3hxtA1 GLY 138 H -0.45 0.32 0.24 -0.55 8.43 8.00 3hxtA1 GLY 138 HA2 -0.11 0.30 0.76 -0.51 4.01 4.45 3hxtA1 GLY 138 HA3 -0.15 -0.00 0.27 -0.51 4.01 3.62 3hxtA1 PHE 139 H 0.06 0.73 0.28 -0.55 8.34 8.86 3hxtA1 PHE 139 HA -0.01 0.28 0.82 -0.75 4.62 4.95 3hxtA1 PHE 139 HB2 -0.03 -0.04 -0.13 -0.04 3.15 2.91 3hxtA1 PHE 139 HB3 -0.01 0.07 -0.03 -0.04 3.06 3.05 3hxtA1 PHE 139 HD2 -0.03 0.04 -0.27 -0.04 7.28 6.98 3hxtA1 PHE 139 HE2 -0.07 0.05 -0.25 -0.04 7.38 7.07 3hxtA1 PHE 139 HZ -0.13 -0.02 -0.55 -0.04 7.32 6.58 3hxtA1 ASP 140 H 0.12 0.37 0.16 -0.55 8.40 8.51 3hxtA1 ASP 140 HA 0.02 0.35 0.99 -0.75 4.63 5.24 3hxtA1 ASP 140 HB2 0.05 0.16 0.14 -0.04 2.71 3.02 3hxtA1 ASP 140 HB3 0.05 -0.07 -0.23 -0.04 2.70 2.41 3hxtA1 LYS 141 H -0.07 0.31 0.17 -0.55 8.42 8.27 3hxtA1 LYS 141 HA 0.02 0.14 0.50 -0.75 4.32 4.22 3hxtA1 LYS 141 HB2 -0.20 0.02 0.11 -0.04 1.87 1.75 3hxtA1 LYS 141 HB3 -0.08 0.03 0.14 -0.04 1.79 1.85 3hxtA1 LYS 141 HG2 0.07 0.03 0.01 -0.04 1.46 1.53 3hxtA1 LYS 141 HG3 -0.05 0.01 0.02 -0.04 1.46 1.40 3hxtA1 LYS 141 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3hxtA1 LYS 141 HD3 0.02 -0.00 0.02 -0.04 1.68 1.69 3hxtA1 LYS 141 HE2 0.12 0.01 -0.02 -0.04 2.99 3.05 3hxtA1 LYS 141 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3hxtA1 HIS 142 H -0.03 -0.01 -0.34 -0.55 8.41 7.49 3hxtA1 HIS 142 HA 0.03 0.27 0.88 -0.75 4.63 5.06 3hxtA1 HIS 142 HB2 0.03 -0.10 -0.02 -0.04 3.26 3.13 3hxtA1 HIS 142 HB3 0.02 0.07 0.14 -0.04 3.20 3.39 3hxtA1 HIS 142 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 3hxtA1 HIS 142 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 3hxtA1 GLY 143 H 0.09 0.39 -0.27 -0.55 8.43 8.09 3hxtA1 GLY 143 HA2 0.08 0.01 0.17 -0.51 4.01 3.76 3hxtA1 GLY 143 HA3 0.06 0.33 0.43 -0.51 4.01 4.31 3hxtA1 ASN 144 H 0.13 -0.06 -0.37 -0.55 8.53 7.68 3hxtA1 ASN 144 HA 0.06 0.15 0.54 -0.75 4.76 4.76 3hxtA1 ASN 144 HB2 0.08 -0.20 0.01 -0.04 2.88 2.73 3hxtA1 ASN 144 HB3 0.03 0.12 -0.15 -0.04 2.79 2.75 3hxtA1 ASN 144 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 3hxtA1 ASN 144 HD22 0.03 0.05 -0.11 -0.04 7.74 7.66 3hxtA1 ARG 145 H 0.02 0.25 0.11 -0.55 8.46 8.29 3hxtA1 ARG 145 HA -0.16 0.27 0.95 -0.75 4.34 4.65 3hxtA1 ARG 145 HB2 0.20 0.05 -0.12 -0.04 1.90 1.99 3hxtA1 ARG 145 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 3hxtA1 ARG 145 HG2 -0.21 -0.17 -0.44 -0.04 1.67 0.81 3hxtA1 ARG 145 HG3 -0.52 0.07 -0.11 -0.04 1.67 1.07 3hxtA1 ARG 145 HD2 -0.01 0.40 -0.06 -0.04 3.22 3.51 3hxtA1 ARG 145 HD3 0.15 0.00 -0.13 -0.04 3.22 3.19 3hxtA1 LEU 146 H -0.42 0.86 0.26 -0.55 8.37 8.52 3hxtA1 LEU 146 HA -0.11 0.15 0.90 -0.75 4.35 4.54 3hxtA1 LEU 146 HB2 -0.11 0.02 -0.04 -0.04 1.64 1.47 3hxtA1 LEU 146 HB3 -0.20 -0.09 0.19 -0.04 1.64 1.51 3hxtA1 LEU 146 HG -0.09 0.06 -0.10 -0.04 1.64 1.46 3hxtA1 LEU 146 HD13 -0.05 0.00 0.03 -0.04 0.93 0.88 3hxtA1 LEU 146 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.72 3hxtA1 GLY 147 H -0.08 0.17 0.04 -0.55 8.43 8.01 3hxtA1 GLY 147 HA2 -0.14 0.10 0.77 -0.51 4.01 4.24 3hxtA1 GLY 147 HA3 -0.05 -0.07 0.36 -0.51 4.01 3.74 3hxtA1 ARG 148 H -0.04 0.09 0.14 -0.55 8.46 8.10 3hxtA1 ARG 148 HA -0.00 0.25 0.46 -0.75 4.34 4.29 3hxtA1 ARG 148 HB2 -0.06 -0.10 0.10 -0.04 1.90 1.79 3hxtA1 ARG 148 HB3 0.06 0.10 0.12 -0.04 1.80 2.03 3hxtA1 ARG 148 HG2 0.01 0.11 -0.00 -0.04 1.67 1.75 3hxtA1 ARG 148 HG3 -0.08 -0.10 -0.01 -0.04 1.67 1.43 3hxtA1 ARG 148 HD2 -0.38 -0.05 0.00 -0.04 3.22 2.76 3hxtA1 ARG 148 HD3 -0.09 0.06 0.00 -0.04 3.22 3.15 3hxtA1 GLY 149 H -0.00 -0.13 -0.28 -0.55 8.43 7.48 3hxtA1 GLY 149 HA2 -0.00 0.07 0.21 -0.51 4.01 3.78 3hxtA1 GLY 149 HA3 0.02 0.31 0.80 -0.51 4.01 4.63 3hxtA1 LYS 150 H 0.01 -0.02 -0.05 -0.55 8.42 7.81 3hxtA1 LYS 150 HA -0.09 0.26 0.44 -0.75 4.32 4.19 3hxtA1 LYS 150 HB2 0.02 -0.14 0.04 -0.04 1.87 1.75 3hxtA1 LYS 150 HB3 -0.45 0.11 0.05 -0.04 1.79 1.45 3hxtA1 LYS 150 HG2 0.04 0.11 -0.06 -0.04 1.46 1.52 3hxtA1 LYS 150 HG3 0.07 -0.02 -0.16 -0.04 1.46 1.31 3hxtA1 LYS 150 HD2 0.12 -0.08 -0.05 -0.04 1.69 1.64 3hxtA1 LYS 150 HD3 0.40 0.02 -0.03 -0.04 1.68 2.03 3hxtA1 LYS 150 HE2 0.26 0.06 -0.04 -0.04 2.99 3.24 3hxtA1 LYS 150 HE3 0.37 0.02 -0.05 -0.04 2.99 3.29 3hxtA1 GLY 151 H -0.01 -0.09 -0.13 -0.55 8.43 7.66 3hxtA1 GLY 151 HA2 0.03 -0.05 0.28 -0.51 4.01 3.76 3hxtA1 GLY 151 HA3 -0.04 0.20 0.30 -0.51 4.01 3.97 3hxtA1 TYR 152 H 0.08 0.01 -0.26 -0.55 8.29 7.57 3hxtA1 TYR 152 HA 0.02 0.37 0.44 -0.75 4.56 4.63 3hxtA1 TYR 152 HB2 0.12 -0.13 0.04 -0.04 3.06 3.05 3hxtA1 TYR 152 HB3 -0.06 0.04 -0.15 -0.04 2.98 2.77 3hxtA1 TYR 152 HD2 -0.04 -0.09 -0.37 -0.04 7.15 6.61 3hxtA1 TYR 152 HE2 -0.10 0.08 -0.12 -0.04 6.85 6.67 3hxtA1 TYR 153 H 0.36 0.04 -0.09 -0.55 8.29 8.05 3hxtA1 TYR 153 HA 0.13 0.11 0.36 -0.75 4.56 4.40 3hxtA1 TYR 153 HB2 0.07 -0.07 0.06 -0.04 3.06 3.07 3hxtA1 TYR 153 HB3 0.07 0.11 -0.07 -0.04 2.98 3.05 3hxtA1 TYR 153 HD2 0.07 -0.06 -0.03 -0.04 7.15 7.09 3hxtA1 TYR 153 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 3hxtA1 ASP 154 H 0.15 -0.01 -0.31 -0.55 8.40 7.68 3hxtA1 ASP 154 HA 0.09 0.11 0.42 -0.75 4.63 4.49 3hxtA1 ASP 154 HB2 0.04 0.11 0.12 -0.04 2.71 2.94 3hxtA1 ASP 154 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 3hxtA1 ALA 155 H 0.07 0.42 -0.11 -0.55 8.40 8.23 3hxtA1 ALA 155 HA 0.03 0.03 0.44 -0.75 4.34 4.08 3hxtA1 ALA 155 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 3hxtA1 TYR 156 H 0.14 0.50 -0.12 -0.55 8.29 8.26 3hxtA1 TYR 156 HA -0.04 0.04 0.49 -0.75 4.56 4.29 3hxtA1 TYR 156 HB2 -0.18 0.04 0.05 -0.04 3.06 2.94 3hxtA1 TYR 156 HB3 -0.13 0.02 0.08 -0.04 2.98 2.92 3hxtA1 TYR 156 HD2 -0.11 0.11 -0.11 -0.04 7.15 7.00 3hxtA1 TYR 156 HE2 -0.13 -0.03 -0.07 -0.04 6.85 6.58 3hxtA1 LEU 157 H 0.13 0.62 -0.08 -0.55 8.37 8.50 3hxtA1 LEU 157 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 3hxtA1 LEU 157 HB2 0.07 0.13 0.17 -0.04 1.64 1.97 3hxtA1 LEU 157 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.61 3hxtA1 LEU 157 HG 0.20 -0.01 0.03 -0.04 1.64 1.82 3hxtA1 LEU 157 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.88 3hxtA1 LEU 157 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.89 3hxtA1 LYS 158 H -0.01 0.38 -0.24 -0.55 8.42 8.00 3hxtA1 LYS 158 HA -0.02 0.03 0.48 -0.75 4.32 4.06 3hxtA1 LYS 158 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 3hxtA1 LYS 158 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 3hxtA1 LYS 158 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 3hxtA1 LYS 158 HG3 0.01 0.19 0.10 -0.04 1.46 1.72 3hxtA1 LYS 158 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3hxtA1 LYS 158 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 3hxtA1 LYS 158 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3hxtA1 LYS 158 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 3hxtA1 ARG 159 H -0.11 0.43 -0.15 -0.55 8.46 8.08 3hxtA1 ARG 159 HA -0.03 0.04 0.59 -0.75 4.34 4.18 3hxtA1 ARG 159 HB2 -0.34 0.20 0.20 -0.04 1.90 1.92 3hxtA1 ARG 159 HB3 -0.16 -0.07 -0.01 -0.04 1.80 1.52 3hxtA1 ARG 159 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 3hxtA1 ARG 159 HG3 -0.03 0.10 0.08 -0.04 1.67 1.78 3hxtA1 ARG 159 HD2 0.10 -0.05 0.01 -0.04 3.22 3.23 3hxtA1 ARG 159 HD3 -0.04 0.01 0.06 -0.04 3.22 3.22 3hxtA1 CYS 160 H -0.24 0.41 -0.18 -0.55 8.50 7.94 3hxtA1 CYS 160 HA -0.16 -0.03 0.36 -0.75 4.58 4.00 3hxtA1 CYS 160 HB2 -0.11 0.21 0.19 -0.04 2.97 3.21 3hxtA1 CYS 160 HB3 -0.08 0.00 0.05 -0.04 2.97 2.90 3hxtA1 LEU 161 H -0.05 0.34 -0.28 -0.55 8.37 7.84 3hxtA1 LEU 161 HA -0.01 0.09 0.41 -0.75 4.35 4.09 3hxtA1 LEU 161 HB2 -0.02 0.26 0.14 -0.04 1.64 1.97 3hxtA1 LEU 161 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 3hxtA1 LEU 161 HG -0.01 -0.02 0.05 -0.04 1.64 1.61 3hxtA1 LEU 161 HD13 -0.02 0.09 0.01 -0.04 0.93 0.97 3hxtA1 LEU 161 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 3hxtA1 GLN 162 H 0.01 0.36 -0.43 -0.55 8.47 7.88 3hxtA1 GLN 162 HA -0.07 0.08 0.53 -0.75 4.36 4.15 3hxtA1 GLN 162 HB2 0.01 0.16 0.11 -0.04 2.15 2.40 3hxtA1 GLN 162 HB3 -0.17 -0.07 0.15 -0.04 2.02 1.89 3hxtA1 GLN 162 HG2 -0.05 -0.04 0.02 -0.04 2.40 2.29 3hxtA1 GLN 162 HG3 -0.02 0.09 0.05 -0.04 2.39 2.46 3hxtA1 GLN 162 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.86 3hxtA1 GLN 162 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 3hxtA1 HIS 163 H 0.07 0.40 -0.39 -0.55 8.41 7.94 3hxtA1 HIS 163 HA -0.04 0.16 0.92 -0.75 4.63 4.92 3hxtA1 HIS 163 HB2 -0.08 0.04 0.01 -0.04 3.26 3.20 3hxtA1 HIS 163 HB3 -0.05 -0.06 -0.00 -0.04 3.20 3.04 3hxtA1 HIS 163 HD2 -0.03 0.01 0.06 -0.04 6.97 6.96 3hxtA1 HIS 163 HE1 -0.05 -0.07 -0.06 -0.04 7.75 7.53 3hxtA1 GLN 164 H 0.02 0.32 -0.03 -0.55 8.47 8.23 3hxtA1 GLN 164 HA 0.01 0.10 0.94 -0.75 4.36 4.66 3hxtA1 GLN 164 HB2 0.00 0.01 -0.16 -0.04 2.15 1.96 3hxtA1 GLN 164 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 3hxtA1 GLN 164 HG2 0.02 0.14 -0.28 -0.04 2.40 2.23 3hxtA1 GLN 164 HG3 0.02 0.07 -0.10 -0.04 2.39 2.34 3hxtA1 GLN 164 HE21 -0.00 0.17 0.04 -0.04 6.97 7.14 3hxtA1 GLN 164 HE22 0.00 0.37 0.06 -0.04 7.69 8.07 3hxtA1 GLU 165 H 0.00 0.14 0.12 -0.55 8.60 8.31 3hxtA1 GLU 165 HA -0.01 0.10 0.54 -0.75 4.29 4.16 3hxtA1 GLU 165 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 3hxtA1 GLU 165 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 3hxtA1 GLU 165 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 3hxtA1 GLU 165 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 3hxtA1 VAL 166 H 0.00 0.08 -0.05 -0.55 8.24 7.73 3hxtA1 VAL 166 HA 0.01 0.13 0.86 -0.75 4.13 4.37 3hxtA1 VAL 166 HB 0.02 0.10 -0.01 -0.04 2.12 2.19 3hxtA1 VAL 166 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 3hxtA1 VAL 166 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 3hxtA1 LYS 167 H 0.01 0.06 0.07 -0.55 8.42 8.01 3hxtA1 LYS 167 HA 0.00 0.10 0.32 -0.75 4.32 4.00 3hxtA1 LYS 167 HB2 0.00 0.05 0.05 -0.04 1.87 1.94 3hxtA1 LYS 167 HB3 0.00 -0.01 0.07 -0.04 1.79 1.80 3hxtA1 LYS 167 HG2 0.02 -0.09 0.06 -0.04 1.46 1.41 3hxtA1 LYS 167 HG3 0.01 0.08 -0.19 -0.04 1.46 1.33 3hxtA1 LYS 167 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 3hxtA1 LYS 167 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3hxtA1 LYS 167 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 3hxtA1 LYS 167 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3hxtA1 PRO 168 HA 0.04 0.20 0.46 -0.51 4.44 4.64 3hxtA1 PRO 168 HB2 0.04 -0.07 -0.20 -0.04 2.28 2.01 3hxtA1 PRO 168 HB3 0.03 -0.05 -0.33 -0.04 2.02 1.64 3hxtA1 PRO 168 HG2 0.02 -0.08 -0.00 -0.04 2.03 1.92 3hxtA1 PRO 168 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 3hxtA1 PRO 168 HD2 0.00 0.03 0.13 -0.04 3.68 3.80 3hxtA1 PRO 168 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 3hxtA1 TYR 169 H 0.14 0.69 0.32 -0.55 8.29 8.89 3hxtA1 TYR 169 HA -0.01 0.05 0.66 -0.75 4.56 4.51 3hxtA1 TYR 169 HB2 -0.02 0.09 0.19 -0.04 3.06 3.28 3hxtA1 TYR 169 HB3 -0.06 -0.06 0.13 -0.04 2.98 2.95 3hxtA1 TYR 169 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.92 3hxtA1 TYR 169 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 3hxtA1 THR 170 H -0.54 0.13 0.19 -0.55 8.28 7.51 3hxtA1 THR 170 HA -0.10 0.37 1.13 -0.75 4.39 5.04 3hxtA1 THR 170 HB -0.06 -0.00 0.03 -0.04 4.32 4.24 3hxtA1 THR 170 HG23 -0.00 0.06 -0.17 -0.04 1.22 1.07 3hxtA1 LEU 171 H -0.14 0.68 0.26 -0.55 8.37 8.62 3hxtA1 LEU 171 HA -0.12 0.22 0.94 -0.75 4.35 4.64 3hxtA1 LEU 171 HB2 -0.12 -0.03 -0.18 -0.04 1.64 1.26 3hxtA1 LEU 171 HB3 -0.35 -0.04 0.05 -0.04 1.64 1.26 3hxtA1 LEU 171 HG -0.11 0.05 -0.16 -0.04 1.64 1.38 3hxtA1 LEU 171 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 3hxtA1 LEU 171 HD23 -0.42 -0.01 -0.11 -0.04 0.89 0.30 3hxtA1 ALA 172 H -0.15 0.72 0.38 -0.55 8.40 8.80 3hxtA1 ALA 172 HA -0.12 0.20 0.82 -0.75 4.34 4.49 3hxtA1 ALA 172 HB3 -0.76 -0.01 0.04 -0.04 1.41 0.64 3hxtA1 LEU 173 H -0.06 0.33 0.16 -0.55 8.37 8.25 3hxtA1 LEU 173 HA -0.06 0.18 0.91 -0.75 4.35 4.62 3hxtA1 LEU 173 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 3hxtA1 LEU 173 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 3hxtA1 LEU 173 HG 0.22 0.02 -0.20 -0.04 1.64 1.64 3hxtA1 LEU 173 HD13 -0.32 -0.01 -0.11 -0.04 0.93 0.46 3hxtA1 LEU 173 HD23 0.07 0.04 -0.22 -0.04 0.89 0.75 3hxtA1 ALA 174 H -0.05 0.66 0.24 -0.55 8.40 8.71 3hxtA1 ALA 174 HA -0.05 0.15 1.00 -0.75 4.34 4.68 3hxtA1 ALA 174 HB3 0.01 0.03 -0.20 -0.04 1.41 1.21 3hxtA1 PHE 175 H -0.07 0.19 0.12 -0.55 8.34 8.03 3hxtA1 PHE 175 HA 0.07 0.10 0.70 -0.75 4.62 4.74 3hxtA1 PHE 175 HB2 0.05 0.06 0.04 -0.04 3.15 3.26 3hxtA1 PHE 175 HB3 0.04 -0.09 0.04 -0.04 3.06 3.01 3hxtA1 PHE 175 HD2 0.05 0.04 -0.02 -0.04 7.28 7.30 3hxtA1 PHE 175 HE2 0.05 0.07 -0.29 -0.04 7.38 7.16 3hxtA1 PHE 175 HZ 0.05 0.14 -0.35 -0.04 7.32 7.11 3hxtA1 LYS 176 H 0.23 0.16 0.08 -0.55 8.42 8.33 3hxtA1 LYS 176 HA 0.05 0.11 0.39 -0.75 4.32 4.12 3hxtA1 LYS 176 HB2 0.09 -0.02 0.05 -0.04 1.87 1.95 3hxtA1 LYS 176 HB3 0.06 0.09 -0.05 -0.04 1.79 1.85 3hxtA1 LYS 176 HG2 0.19 0.05 -0.06 -0.04 1.46 1.60 3hxtA1 LYS 176 HG3 0.16 -0.02 -0.12 -0.04 1.46 1.43 3hxtA1 LYS 176 HD2 0.08 0.08 -0.03 -0.04 1.69 1.78 3hxtA1 LYS 176 HD3 0.10 -0.15 -0.02 -0.04 1.68 1.57 3hxtA1 LYS 176 HE2 0.08 -0.02 -0.09 -0.04 2.99 2.92 3hxtA1 LYS 176 HE3 0.05 0.05 -0.03 -0.04 2.99 3.03 3hxtA1 GLU 177 H 0.13 0.02 -0.30 -0.55 8.60 7.89 3hxtA1 GLU 177 HA 0.03 0.11 0.34 -0.75 4.29 4.01 3hxtA1 GLU 177 HB2 0.05 -0.05 -0.07 -0.04 2.09 1.99 3hxtA1 GLU 177 HB3 0.03 0.09 -0.04 -0.04 1.99 2.02 3hxtA1 GLU 177 HG2 -0.03 0.18 -0.05 -0.04 2.34 2.40 3hxtA1 GLU 177 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 3hxtA1 GLN 178 H 0.14 0.36 -0.58 -0.55 8.47 7.85 3hxtA1 GLN 178 HA 0.07 0.20 0.64 -0.75 4.36 4.52 3hxtA1 GLN 178 HB2 0.18 0.02 0.05 -0.04 2.15 2.36 3hxtA1 GLN 178 HB3 0.18 -0.07 0.05 -0.04 2.02 2.13 3hxtA1 GLN 178 HG2 0.14 0.25 0.07 -0.04 2.40 2.82 3hxtA1 GLN 178 HG3 0.29 -0.18 -0.04 -0.04 2.39 2.42 3hxtA1 GLN 178 HE21 0.08 0.06 0.21 -0.04 6.97 7.28 3hxtA1 GLN 178 HE22 0.06 0.29 0.14 -0.04 7.69 8.14 3hxtA1 ILE 179 H -0.03 0.32 -0.25 -0.55 8.25 7.74 3hxtA1 ILE 179 HA -0.03 0.24 0.68 -0.75 4.18 4.31 3hxtA1 ILE 179 HB -0.22 0.04 0.08 -0.04 1.89 1.76 3hxtA1 ILE 179 HG12 -0.28 0.07 -0.02 -0.04 1.49 1.22 3hxtA1 ILE 179 HG13 -1.27 -0.06 -0.10 -0.04 1.21 -0.26 3hxtA1 ILE 179 HG23 -0.25 -0.02 -0.16 -0.04 0.93 0.46 3hxtA1 ILE 179 HD13 -0.19 -0.02 -0.30 -0.04 0.88 0.34 3hxtA1 CYS 180 H -0.01 0.63 0.35 -0.55 8.50 8.93 3hxtA1 CYS 180 HA -0.01 0.17 0.73 -0.75 4.58 4.71 3hxtA1 CYS 180 HB2 0.00 -0.09 -0.33 -0.04 2.97 2.51 3hxtA1 CYS 180 HB3 -0.00 -0.06 -0.15 -0.04 2.97 2.72 3hxtA1 LEU 181 H 0.00 0.16 0.08 -0.55 8.37 8.06 3hxtA1 LEU 181 HA 0.01 0.08 0.49 -0.75 4.35 4.17 3hxtA1 LEU 181 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 3hxtA1 LEU 181 HB3 0.01 -0.04 0.13 -0.04 1.64 1.71 3hxtA1 LEU 181 HG 0.02 0.00 0.03 -0.04 1.64 1.65 3hxtA1 LEU 181 HD13 0.01 0.00 -0.00 -0.04 0.93 0.91 3hxtA1 LEU 181 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 3hxtA1 GLN 182 H 0.02 0.19 -0.03 -0.55 8.47 8.10 3hxtA1 GLN 182 HA 0.07 0.11 0.64 -0.75 4.36 4.43 3hxtA1 GLN 182 HB2 0.02 -0.04 0.02 -0.04 2.15 2.10 3hxtA1 GLN 182 HB3 0.02 0.04 -0.17 -0.04 2.02 1.88 3hxtA1 GLN 182 HG2 0.04 0.03 -0.01 -0.04 2.40 2.42 3hxtA1 GLN 182 HG3 0.06 0.07 -0.25 -0.04 2.39 2.23 3hxtA1 GLN 182 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3hxtA1 GLN 182 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 3hxtA1 VAL 183 H 0.04 0.11 -0.09 -0.55 8.24 7.76 3hxtA1 VAL 183 HA -0.01 0.19 0.67 -0.75 4.13 4.22 3hxtA1 VAL 183 HB 0.01 -0.10 -0.16 -0.04 2.12 1.83 3hxtA1 VAL 183 HG13 -0.04 0.04 -0.48 -0.04 0.97 0.44 3hxtA1 VAL 183 HG23 -0.02 0.01 -0.39 -0.04 0.95 0.50 3hxtA1 PRO 184 HA -0.01 0.02 0.40 -0.51 4.44 4.34 3hxtA1 PRO 184 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 3hxtA1 PRO 184 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 3hxtA1 PRO 184 HG2 -0.01 -0.00 -0.33 -0.04 2.03 1.65 3hxtA1 PRO 184 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.01 3hxtA1 PRO 184 HD2 -0.02 0.06 0.08 -0.04 3.68 3.77 3hxtA1 PRO 184 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 3hxtA1 VAL 185 H -0.01 0.16 0.17 -0.55 8.24 8.01 3hxtA1 VAL 185 HA -0.01 0.16 0.80 -0.75 4.13 4.32 3hxtA1 ASN 186 H -0.00 0.21 0.04 -0.55 8.53 8.24 3hxtA1 ASN 186 HA -0.01 0.11 0.56 -0.75 4.76 4.67 3hxtA1 ASN 186 HB2 -0.00 0.20 0.37 -0.04 2.88 3.40 3hxtA1 ASN 186 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 3hxtA1 ASN 186 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 3hxtA1 ASN 186 HD22 -0.00 0.03 0.06 -0.04 7.74 7.79 3hxtA1 ASP 189 HA 0.01 -0.04 0.27 -0.75 4.63 4.12 3hxtA1 MET 190 H 0.02 0.02 0.13 -0.55 8.47 8.10 3hxtA1 MET 190 HA 0.02 0.11 0.13 -0.75 4.52 4.03 3hxtA1 MET 190 HB2 0.04 -0.11 0.12 -0.04 2.15 2.16 3hxtA1 MET 190 HB3 0.03 0.12 -0.02 -0.04 2.03 2.12 3hxtA1 MET 190 HG2 0.01 0.03 -0.11 -0.04 2.63 2.52 3hxtA1 MET 190 HG3 0.03 -0.05 0.04 -0.04 2.56 2.53 3hxtA1 MET 190 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3hxtA1 LYS 191 H 0.01 0.10 0.16 -0.55 8.42 8.14 3hxtA1 LYS 191 HA 0.04 0.09 0.53 -0.75 4.32 4.22 3hxtA1 LYS 191 HB2 0.01 -0.07 0.05 -0.04 1.87 1.83 3hxtA1 LYS 191 HB3 0.03 0.20 -0.00 -0.04 1.79 1.97 3hxtA1 LYS 191 HG2 0.04 -0.08 -0.18 -0.04 1.46 1.19 3hxtA1 LYS 191 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 3hxtA1 LYS 191 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3hxtA1 LYS 191 HD3 0.05 0.32 0.03 -0.04 1.68 2.04 3hxtA1 LYS 191 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 3hxtA1 LYS 191 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3hxtA1 VAL 192 H 0.05 0.67 0.28 -0.55 8.24 8.69 3hxtA1 VAL 192 HA -0.04 0.12 0.83 -0.75 4.13 4.29 3hxtA1 VAL 192 HB -0.08 -0.03 -0.02 -0.04 2.12 1.95 3hxtA1 VAL 192 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 3hxtA1 VAL 192 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.75 3hxtA1 ASP 193 H -0.23 0.21 0.27 -0.55 8.40 8.10 3hxtA1 ASP 193 HA -0.13 0.10 0.46 -0.75 4.63 4.30 3hxtA1 ASP 193 HB2 -0.93 0.12 0.27 -0.04 2.71 2.13 3hxtA1 ASP 193 HB3 -0.57 -0.02 0.05 -0.04 2.70 2.12 3hxtA1 GLU 194 H -0.16 0.28 0.06 -0.55 8.60 8.24 3hxtA1 GLU 194 HA 0.00 0.13 0.65 -0.75 4.29 4.32 3hxtA1 GLU 194 HB2 0.12 0.10 -0.33 -0.04 2.09 1.93 3hxtA1 GLU 194 HB3 0.07 -0.06 -0.03 -0.04 1.99 1.92 3hxtA1 GLU 194 HG2 0.06 -0.02 -0.35 -0.04 2.34 1.99 3hxtA1 GLU 194 HG3 0.08 0.05 0.00 -0.04 2.34 2.43 3hxtA1 VAL 195 H 0.01 0.25 0.08 -0.55 8.24 8.03 3hxtA1 VAL 195 HA -0.17 0.12 0.93 -0.75 4.13 4.26 3hxtA1 VAL 195 HB -0.15 0.03 -0.13 -0.04 2.12 1.83 3hxtA1 VAL 195 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.73 3hxtA1 VAL 195 HG23 0.19 0.01 -0.08 -0.04 0.95 1.02 3hxtA1 LEU 196 H -0.07 0.78 0.23 -0.55 8.37 8.76 3hxtA1 LEU 196 HA -0.08 0.14 0.88 -0.75 4.35 4.54 3hxtA1 LEU 196 HB2 -0.03 0.03 0.14 -0.04 1.64 1.73 3hxtA1 LEU 196 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 3hxtA1 LEU 196 HG -0.04 0.00 -0.15 -0.04 1.64 1.41 3hxtA1 LEU 196 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 3hxtA1 LEU 196 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 3hxtA1 TYR 197 H -0.29 0.24 0.09 -0.55 8.29 7.78 3hxtA1 TYR 197 HA -0.01 0.09 0.41 -0.75 4.56 4.30 3hxtA1 TYR 197 HB2 0.04 -0.08 -0.21 -0.04 3.06 2.77 3hxtA1 TYR 197 HB3 -0.01 0.11 -0.26 -0.04 2.98 2.78 3hxtA1 TYR 197 HD2 -0.00 -0.05 -0.48 -0.04 7.15 6.58 3hxtA1 TYR 197 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 3hxtA1 GLU 198 H 0.10 0.27 0.17 -0.55 8.60 8.59 3hxtA1 GLU 198 HA 0.22 0.01 -0.02 -0.75 4.29 3.74 3hxtA1 GLU 198 HB2 -0.07 0.12 0.37 -0.04 2.09 2.47 3hxtA1 GLU 198 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 3hxtA1 GLU 198 HG2 0.12 -0.12 0.08 -0.04 2.34 2.38 3hxtA1 GLU 198 HG3 0.18 0.12 -0.02 -0.04 2.34 2.58 3hxtA1 ASP 199 H 0.07 0.20 0.05 -0.55 8.40 8.17