============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 5.553 29.249 12.813 -99.200 -91.000 PHE 5 1.000 9.367 21.263 10.799 -99.200 -91.000 PHE 21 1.000 27.653 8.703 7.742 -99.200 -91.000 TYR 22 0.840 24.649 12.863 7.853 -99.200 -91.000 PHE 26 1.000 22.317 7.736 5.256 -99.200 -91.000 HIS 33 0.900 30.009 25.061 1.932 -99.200 -91.000 HIS 36 0.900 37.839 23.128 10.901 -99.200 -91.000 PHE 49 1.000 20.218 15.886 7.126 -99.200 -91.000 PHE 60 1.000 20.554 25.114 20.371 -99.200 -91.000 PHE 72 1.000 17.123 12.613 10.572 -99.200 -91.000 PHE 105 1.000 10.387 0.516 12.227 -99.200 -91.000 PHE 113 1.000 29.054 13.042 11.840 -99.200 -91.000 TRP 117 1.040 20.871 8.040 9.642 -99.200 -91.000 TRP6 117 1.020 19.829 9.484 8.084 -99.200 -91.000 PHE 119 1.000 19.239 2.384 6.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy7B1 VAL 22 HA -0.18 -0.07 0.19 -0.75 4.13 3.31 1xy7B1 VAL 22 HB -0.10 -0.03 0.01 -0.04 2.12 1.96 1xy7B1 VAL 22 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.75 1xy7B1 VAL 22 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 1xy7B1 PHE 23 H -0.04 0.12 0.10 -0.55 8.34 7.97 1xy7B1 PHE 23 HA 0.02 0.16 0.97 -0.75 4.62 5.02 1xy7B1 PHE 23 HB2 0.01 -0.02 0.07 -0.04 3.15 3.16 1xy7B1 PHE 23 HB3 0.05 0.05 -0.00 -0.04 3.06 3.11 1xy7B1 PHE 23 HD2 0.01 -0.02 0.05 -0.04 7.28 7.27 1xy7B1 PHE 23 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1xy7B1 PHE 23 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1xy7B1 THR 24 H 0.19 0.12 0.15 -0.55 8.28 8.19 1xy7B1 THR 24 HA 0.07 0.14 0.43 -0.75 4.39 4.28 1xy7B1 THR 24 HB 0.05 -0.00 0.03 -0.04 4.32 4.35 1xy7B1 THR 24 HG23 0.04 0.02 -0.07 -0.04 1.22 1.16 1xy7B1 GLU 25 H 0.16 0.15 0.10 -0.55 8.60 8.46 1xy7B1 GLU 25 HA 0.10 0.18 0.56 -0.75 4.29 4.38 1xy7B1 GLU 25 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 1xy7B1 GLU 25 HB3 0.05 0.08 -0.18 -0.04 1.99 1.90 1xy7B1 GLU 25 HG2 0.08 -0.09 -0.03 -0.04 2.34 2.25 1xy7B1 GLU 25 HG3 0.05 0.00 -0.27 -0.04 2.34 2.08 1xy7B1 PHE 26 H 0.12 0.30 0.06 -0.55 8.34 8.27 1xy7B1 PHE 26 HA -0.04 0.11 0.64 -0.75 4.62 4.57 1xy7B1 PHE 26 HB2 -0.03 0.05 -0.07 -0.04 3.15 3.05 1xy7B1 PHE 26 HB3 -0.00 -0.00 0.07 -0.04 3.06 3.08 1xy7B1 PHE 26 HD2 -0.05 0.01 0.00 -0.04 7.28 7.20 1xy7B1 PHE 26 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.26 1xy7B1 PHE 26 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.20 1xy7B1 LYS 27 H -0.29 0.29 0.09 -0.55 8.42 7.95 1xy7B1 LYS 27 HA -0.33 0.19 0.89 -0.75 4.32 4.31 1xy7B1 LYS 27 HB2 -0.11 -0.02 -0.01 -0.04 1.87 1.69 1xy7B1 LYS 27 HB3 -0.11 0.06 -0.07 -0.04 1.79 1.63 1xy7B1 LYS 27 HG2 -0.08 0.14 -0.21 -0.04 1.46 1.26 1xy7B1 LYS 27 HG3 -0.05 -0.12 -0.41 -0.04 1.46 0.83 1xy7B1 LYS 27 HD2 -0.04 -0.01 -0.14 -0.04 1.69 1.46 1xy7B1 LYS 27 HD3 -0.06 0.01 -0.16 -0.04 1.68 1.44 1xy7B1 LYS 27 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1xy7B1 LYS 27 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.81 1xy7B1 GLN 28 H -0.25 0.22 0.14 -0.55 8.47 8.03 1xy7B1 GLN 28 HA -0.15 0.18 0.65 -0.75 4.36 4.28 1xy7B1 GLN 28 HB2 -0.12 0.02 0.11 -0.04 2.15 2.12 1xy7B1 GLN 28 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1xy7B1 GLN 28 HG2 0.03 0.07 0.05 -0.04 2.40 2.51 1xy7B1 GLN 28 HG3 -0.03 0.01 0.12 -0.04 2.39 2.45 1xy7B1 GLN 28 HE21 -0.14 -0.02 0.03 -0.04 6.97 6.81 1xy7B1 GLN 28 HE22 -0.07 -0.00 0.04 -0.04 7.69 7.62 1xy7B1 LEU 30 HA 0.04 -0.10 0.30 -0.75 4.35 3.83 1xy7B1 LEU 30 HB2 0.15 -0.03 -0.06 -0.04 1.64 1.67 1xy7B1 LEU 30 HB3 0.25 -0.02 0.10 -0.04 1.64 1.93 1xy7B1 LEU 30 HG 0.14 -0.01 -0.48 -0.04 1.64 1.25 1xy7B1 LEU 30 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1xy7B1 LEU 30 HD23 0.37 -0.02 -0.13 -0.04 0.89 1.06 1xy7B1 LEU 31 H 0.02 0.11 0.17 -0.55 8.37 8.12 1xy7B1 LEU 31 HA -0.02 0.23 0.60 -0.75 4.35 4.39 1xy7B1 LEU 31 HB2 0.03 -0.01 0.15 -0.04 1.64 1.76 1xy7B1 LEU 31 HB3 0.00 -0.08 -0.06 -0.04 1.64 1.46 1xy7B1 LEU 31 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 1xy7B1 LEU 31 HD13 0.09 0.00 -0.05 -0.04 0.93 0.94 1xy7B1 LEU 31 HD23 -0.28 0.02 -0.13 -0.04 0.89 0.45 1xy7B1 VAL 32 H 0.01 0.58 0.40 -0.55 8.24 8.68 1xy7B1 VAL 32 HA 0.12 0.23 0.93 -0.75 4.13 4.65 1xy7B1 VAL 32 HB 0.11 -0.05 0.05 -0.04 2.12 2.20 1xy7B1 VAL 32 HG13 -0.02 0.05 -0.25 -0.04 0.97 0.71 1xy7B1 VAL 32 HG23 -0.03 0.04 -0.31 -0.04 0.95 0.61 1xy7B1 GLU 33 H 0.13 0.20 0.15 -0.55 8.60 8.53 1xy7B1 GLU 33 HA 0.04 -0.01 0.39 -0.75 4.29 3.95 1xy7B1 GLU 33 HB2 0.08 0.00 0.08 -0.04 2.09 2.21 1xy7B1 GLU 33 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 1xy7B1 GLU 33 HG2 0.05 -0.07 0.09 -0.04 2.34 2.37 1xy7B1 GLU 33 HG3 0.10 0.02 0.13 -0.04 2.34 2.55 1xy7B1 ALA 34 H 0.01 0.13 0.20 -0.55 8.40 8.19 1xy7B1 ALA 34 HA -0.03 -0.09 0.49 -0.75 4.34 3.96 1xy7B1 ALA 34 HB3 -0.03 0.04 0.12 -0.04 1.41 1.51 1xy7B1 GLN 35 H -0.11 0.11 0.20 -0.55 8.47 8.13 1xy7B1 GLN 35 HA -0.39 0.03 0.36 -0.75 4.36 3.61 1xy7B1 GLN 35 HB2 -0.21 0.24 0.11 -0.04 2.15 2.24 1xy7B1 GLN 35 HB3 -0.79 0.01 0.17 -0.04 2.02 1.37 1xy7B1 GLN 35 HG2 -0.53 0.04 0.01 -0.04 2.40 1.87 1xy7B1 GLN 35 HG3 -0.19 -0.17 -0.31 -0.04 2.39 1.68 1xy7B1 GLN 35 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1xy7B1 GLN 35 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1xy7B1 LYS 36 H -0.03 0.49 -0.36 -0.55 8.42 7.97 1xy7B1 LYS 36 HA 0.04 0.19 0.58 -0.75 4.32 4.37 1xy7B1 LYS 36 HB2 0.10 0.07 -0.03 -0.04 1.87 1.98 1xy7B1 LYS 36 HB3 0.24 -0.06 0.10 -0.04 1.79 2.03 1xy7B1 LYS 36 HG2 0.05 0.09 -0.16 -0.04 1.46 1.40 1xy7B1 LYS 36 HG3 0.14 0.00 -0.03 -0.04 1.46 1.53 1xy7B1 LYS 36 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.63 1xy7B1 LYS 36 HD3 0.01 -0.03 -0.45 -0.04 1.68 1.16 1xy7B1 LYS 36 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1xy7B1 LYS 36 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1xy7B1 VAL 37 H -0.01 0.16 -0.21 -0.55 8.24 7.63 1xy7B1 VAL 37 HA -0.06 0.10 0.27 -0.75 4.13 3.67 1xy7B1 VAL 37 HB 0.01 0.08 -0.03 -0.04 2.12 2.14 1xy7B1 VAL 37 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 1xy7B1 VAL 37 HG23 -0.02 0.01 -0.29 -0.04 0.95 0.61 1xy7B1 GLY 38 H 0.05 0.13 -0.11 -0.55 8.43 7.95 1xy7B1 GLY 38 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 1xy7B1 GLY 38 HA3 0.07 0.10 0.25 -0.51 4.01 3.93 1xy7B1 ASP 39 H 0.07 0.13 -0.31 -0.55 8.40 7.75 1xy7B1 ASP 39 HA 0.11 0.07 0.40 -0.75 4.63 4.45 1xy7B1 ASP 39 HB2 0.18 0.09 0.11 -0.04 2.71 3.04 1xy7B1 ASP 39 HB3 0.25 0.04 -0.01 -0.04 2.70 2.93 1xy7B1 ALA 40 H -0.11 0.51 -0.16 -0.55 8.40 8.09 1xy7B1 ALA 40 HA -0.43 0.04 0.46 -0.75 4.34 3.66 1xy7B1 ALA 40 HB3 -0.67 0.01 0.02 -0.04 1.41 0.73 1xy7B1 VAL 41 H 0.02 0.63 -0.11 -0.55 8.24 8.23 1xy7B1 VAL 41 HA 0.17 -0.01 0.36 -0.75 4.13 3.90 1xy7B1 VAL 41 HB 0.06 0.09 0.10 -0.04 2.12 2.33 1xy7B1 VAL 41 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.79 1xy7B1 VAL 41 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1xy7B1 THR 42 H 0.06 0.62 -0.11 -0.55 8.28 8.31 1xy7B1 THR 42 HA 0.03 0.00 0.45 -0.75 4.39 4.11 1xy7B1 THR 42 HB 0.08 0.11 0.17 -0.04 4.32 4.64 1xy7B1 THR 42 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1xy7B1 PHE 43 H 0.16 0.53 -0.23 -0.55 8.34 8.25 1xy7B1 PHE 43 HA -0.08 0.08 0.40 -0.75 4.62 4.27 1xy7B1 PHE 43 HB2 0.06 0.06 0.12 -0.04 3.15 3.34 1xy7B1 PHE 43 HB3 -0.12 0.05 0.19 -0.04 3.06 3.14 1xy7B1 PHE 43 HD2 -0.61 0.18 -0.11 -0.04 7.28 6.70 1xy7B1 PHE 43 HE2 0.00 -0.01 -0.20 -0.04 7.38 7.13 1xy7B1 PHE 43 HZ -0.16 -0.03 -0.09 -0.04 7.32 7.00 1xy7B1 TYR 44 H 0.04 0.68 -0.06 -0.55 8.29 8.41 1xy7B1 TYR 44 HA -0.17 -0.00 0.39 -0.75 4.56 4.03 1xy7B1 TYR 44 HB2 0.17 0.06 0.03 -0.04 3.06 3.29 1xy7B1 TYR 44 HB3 0.32 -0.07 -0.04 -0.04 2.98 3.14 1xy7B1 TYR 44 HD2 0.44 -0.01 -0.15 -0.04 7.15 7.38 1xy7B1 TYR 44 HE2 0.71 -0.03 -0.13 -0.04 6.85 7.36 1xy7B1 LYS 45 H 0.04 0.62 -0.20 -0.55 8.42 8.33 1xy7B1 LYS 45 HA 0.01 0.11 0.51 -0.75 4.32 4.20 1xy7B1 LYS 45 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 1xy7B1 LYS 45 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.66 1xy7B1 LYS 45 HG2 0.00 0.26 0.04 -0.04 1.46 1.72 1xy7B1 LYS 45 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 1xy7B1 LYS 45 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1xy7B1 LYS 45 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1xy7B1 LYS 45 HE2 -0.02 -0.11 -0.00 -0.04 2.99 2.82 1xy7B1 LYS 45 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.79 1xy7B1 SER 46 H -0.16 0.59 -0.09 -0.55 8.46 8.26 1xy7B1 SER 46 HA -0.13 0.02 0.45 -0.75 4.49 4.08 1xy7B1 SER 46 HB2 -0.25 0.00 0.20 -0.04 3.95 3.87 1xy7B1 SER 46 HB3 -0.16 0.00 0.02 -0.04 3.93 3.74 1xy7B1 ALA 47 H -0.70 0.67 -0.00 -0.55 8.40 7.81 1xy7B1 ALA 47 HA -0.55 0.12 0.22 -0.75 4.34 3.37 1xy7B1 ALA 47 HB3 -1.63 -0.03 0.06 -0.04 1.41 -0.24 1xy7B1 PHE 48 H -0.28 0.30 -0.22 -0.55 8.34 7.58 1xy7B1 PHE 48 HA -0.11 0.18 0.73 -0.75 4.62 4.67 1xy7B1 PHE 48 HB2 -0.09 0.05 -0.01 -0.04 3.15 3.07 1xy7B1 PHE 48 HB3 -0.10 -0.05 0.01 -0.04 3.06 2.88 1xy7B1 PHE 48 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.05 1xy7B1 PHE 48 HE2 -0.27 -0.03 -0.16 -0.04 7.38 6.88 1xy7B1 PHE 48 HZ -1.16 -0.04 -0.17 -0.04 7.32 5.91 1xy7B1 GLY 49 H -0.05 0.37 -0.06 -0.55 8.43 8.14 1xy7B1 GLY 49 HA2 -0.01 0.17 0.39 -0.51 4.01 4.05 1xy7B1 GLY 49 HA3 0.02 -0.02 0.56 -0.51 4.01 4.06 1xy7B1 ALA 50 H 0.11 0.22 -0.20 -0.55 8.40 7.98 1xy7B1 ALA 50 HA 0.05 0.16 0.47 -0.75 4.34 4.28 1xy7B1 ALA 50 HB3 0.13 -0.05 -0.25 -0.04 1.41 1.20 1xy7B1 ILE 51 H -0.02 0.60 0.35 -0.55 8.25 8.63 1xy7B1 ILE 51 HA -0.02 0.15 0.93 -0.75 4.18 4.47 1xy7B1 ILE 51 HB -0.02 -0.01 0.15 -0.04 1.89 1.97 1xy7B1 ILE 51 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 1xy7B1 ILE 51 HG13 -0.01 0.23 -0.36 -0.04 1.21 1.04 1xy7B1 ILE 51 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.63 1xy7B1 ILE 51 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 1xy7B1 GLU 52 H -0.05 0.18 0.11 -0.55 8.60 8.30 1xy7B1 GLU 52 HA -0.09 0.17 0.72 -0.75 4.29 4.33 1xy7B1 GLU 52 HB2 -0.06 -0.00 0.04 -0.04 2.09 2.03 1xy7B1 GLU 52 HB3 -0.09 0.01 0.12 -0.04 1.99 1.98 1xy7B1 GLU 52 HG2 -0.16 -0.07 -0.24 -0.04 2.34 1.83 1xy7B1 GLU 52 HG3 -0.08 0.11 -0.01 -0.04 2.34 2.31 1xy7B1 SER 53 H -0.09 0.59 0.44 -0.55 8.46 8.86 1xy7B1 SER 53 HA -0.05 0.10 0.58 -0.75 4.49 4.36 1xy7B1 SER 53 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.91 1xy7B1 SER 53 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 1xy7B1 GLY 54 H -0.08 0.27 0.13 -0.55 8.43 8.21 1xy7B1 GLY 54 HA2 -0.09 0.06 0.33 -0.51 4.01 3.81 1xy7B1 GLY 54 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 1xy7B1 HIS 55 H 0.11 0.30 0.22 -0.55 8.41 8.50 1xy7B1 HIS 55 HA -0.03 0.08 0.63 -0.75 4.63 4.56 1xy7B1 HIS 55 HB2 -0.01 0.14 0.27 -0.04 3.26 3.62 1xy7B1 HIS 55 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.18 1xy7B1 HIS 55 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1xy7B1 HIS 55 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 1xy7B1 SER 56 H 0.02 0.68 0.38 -0.55 8.46 9.00 1xy7B1 SER 56 HA -0.03 0.17 0.85 -0.75 4.49 4.73 1xy7B1 SER 56 HB2 -0.01 0.06 0.12 -0.04 3.95 4.08 1xy7B1 SER 56 HB3 0.00 0.00 -0.07 -0.04 3.93 3.83 1xy7B1 LEU 57 H -0.09 0.20 0.10 -0.55 8.37 8.04 1xy7B1 LEU 57 HA -0.15 0.12 0.72 -0.75 4.35 4.28 1xy7B1 LEU 57 HB2 -0.10 -0.02 0.10 -0.04 1.64 1.57 1xy7B1 LEU 57 HB3 -0.07 0.08 0.01 -0.04 1.64 1.61 1xy7B1 LEU 57 HG -0.14 0.16 -0.13 -0.04 1.64 1.49 1xy7B1 LEU 57 HD13 -0.57 -0.01 -0.19 -0.04 0.93 0.11 1xy7B1 LEU 57 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.74 1xy7B1 HIS 69 HA -0.01 -0.07 0.26 -0.75 4.63 4.06 1xy7B1 HIS 69 HB2 -0.01 0.01 -0.05 -0.04 3.26 3.16 1xy7B1 HIS 69 HB3 -0.01 -0.07 -0.03 -0.04 3.20 3.04 1xy7B1 HIS 69 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1xy7B1 HIS 69 HE1 0.01 0.03 0.06 -0.04 7.75 7.81 1xy7B1 VAL 70 H 0.09 0.02 0.11 -0.55 8.24 7.91 1xy7B1 VAL 70 HA -0.08 0.14 0.82 -0.75 4.13 4.26 1xy7B1 VAL 70 HB 0.02 -0.19 -0.03 -0.04 2.12 1.88 1xy7B1 VAL 70 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1xy7B1 VAL 70 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1xy7B1 LEU 71 H -0.05 0.59 0.48 -0.55 8.37 8.84 1xy7B1 LEU 71 HA -0.01 0.02 0.74 -0.75 4.35 4.34 1xy7B1 LEU 71 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 1xy7B1 LEU 71 HB3 -0.03 0.08 0.07 -0.04 1.64 1.73 1xy7B1 LEU 71 HG -0.02 -0.07 0.07 -0.04 1.64 1.59 1xy7B1 LEU 71 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 1xy7B1 LEU 71 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 1xy7B1 SER 72 H -0.02 0.39 0.28 -0.55 8.46 8.56 1xy7B1 SER 72 HA -0.01 0.31 0.64 -0.75 4.49 4.68 1xy7B1 SER 72 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 1xy7B1 SER 72 HB3 -0.03 0.07 -0.04 -0.04 3.93 3.89 1xy7B1 SER 73 H -0.01 0.64 0.32 -0.55 8.46 8.86 1xy7B1 SER 73 HA 0.05 0.14 0.90 -0.75 4.49 4.82 1xy7B1 SER 73 HB2 0.08 -0.03 -0.06 -0.04 3.95 3.90 1xy7B1 SER 73 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 1xy7B1 GLU 74 H -0.04 0.49 0.26 -0.55 8.60 8.77 1xy7B1 GLU 74 HA -0.16 0.25 1.17 -0.75 4.29 4.79 1xy7B1 GLU 74 HB2 -0.07 -0.02 -0.00 -0.04 2.09 1.96 1xy7B1 GLU 74 HB3 -0.07 -0.06 0.11 -0.04 1.99 1.92 1xy7B1 GLU 74 HG2 -0.11 -0.04 -0.30 -0.04 2.34 1.85 1xy7B1 GLU 74 HG3 -0.13 0.17 -0.05 -0.04 2.34 2.29 1xy7B1 LEU 75 H -0.43 0.72 0.40 -0.55 8.37 8.52 1xy7B1 LEU 75 HA -0.18 0.20 0.88 -0.75 4.35 4.50 1xy7B1 LEU 75 HB2 -1.07 -0.01 0.03 -0.04 1.64 0.56 1xy7B1 LEU 75 HB3 -0.28 0.01 -0.15 -0.04 1.64 1.18 1xy7B1 LEU 75 HG -0.30 -0.00 -0.28 -0.04 1.64 1.01 1xy7B1 LEU 75 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1xy7B1 LEU 75 HD23 -0.06 0.01 -0.30 -0.04 0.89 0.49 1xy7B1 ASN 76 H -0.10 0.79 0.41 -0.55 8.53 9.08 1xy7B1 ASN 76 HA -0.06 0.25 1.06 -0.75 4.76 5.25 1xy7B1 ASN 76 HB2 -0.04 -0.01 0.16 -0.04 2.88 2.95 1xy7B1 ASN 76 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.68 1xy7B1 ASN 76 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 1xy7B1 ASN 76 HD22 -0.03 -0.00 -0.04 -0.04 7.74 7.63 1xy7B1 LEU 77 H 0.00 0.82 0.21 -0.55 8.37 8.85 1xy7B1 LEU 77 HA 0.03 0.13 0.81 -0.75 4.35 4.57 1xy7B1 LEU 77 HB2 0.12 -0.02 -0.37 -0.04 1.64 1.32 1xy7B1 LEU 77 HB3 0.10 -0.00 -0.09 -0.04 1.64 1.61 1xy7B1 LEU 77 HG 0.03 0.01 -0.25 -0.04 1.64 1.39 1xy7B1 LEU 77 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.84 1xy7B1 LEU 77 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1xy7B1 ALA 78 H 0.02 0.22 0.12 -0.55 8.40 8.21 1xy7B1 ALA 78 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1xy7B1 ALA 78 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1xy7B1 GLY 79 H 0.00 0.05 -0.17 -0.55 8.43 7.77 1xy7B1 GLY 79 HA2 0.00 -0.02 0.32 -0.51 4.01 3.79 1xy7B1 GLY 79 HA3 0.01 0.10 0.42 -0.51 4.01 4.02 1xy7B1 SER 80 H -0.00 0.54 -0.31 -0.55 8.46 8.14 1xy7B1 SER 80 HA -0.01 0.17 0.77 -0.75 4.49 4.67 1xy7B1 SER 80 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 1xy7B1 SER 80 HB3 -0.03 0.00 0.26 -0.04 3.93 4.12 1xy7B1 SER 81 H -0.02 0.28 0.28 -0.55 8.46 8.46 1xy7B1 SER 81 HA -0.02 0.19 0.85 -0.75 4.49 4.75 1xy7B1 SER 81 HB2 -0.10 0.09 0.08 -0.04 3.95 3.98 1xy7B1 SER 81 HB3 -0.05 -0.03 -0.23 -0.04 3.93 3.59 1xy7B1 PHE 82 H -0.30 0.58 0.42 -0.55 8.34 8.49 1xy7B1 PHE 82 HA -0.14 0.07 0.52 -0.75 4.62 4.32 1xy7B1 PHE 82 HB2 -0.10 0.12 0.08 -0.04 3.15 3.21 1xy7B1 PHE 82 HB3 -0.24 0.04 0.02 -0.04 3.06 2.84 1xy7B1 PHE 82 HD2 -0.15 0.08 -0.30 -0.04 7.28 6.86 1xy7B1 PHE 82 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.94 1xy7B1 PHE 82 HZ -0.60 -0.03 -0.15 -0.04 7.32 6.50 1xy7B1 VAL 83 H 0.09 0.75 0.39 -0.55 8.24 8.93 1xy7B1 VAL 83 HA -0.13 0.15 1.18 -0.75 4.13 4.58 1xy7B1 VAL 83 HB -0.03 0.00 -0.07 -0.04 2.12 1.98 1xy7B1 VAL 83 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 1xy7B1 VAL 83 HG23 -0.05 0.00 -0.18 -0.04 0.95 0.67 1xy7B1 VAL 84 H -0.07 0.63 0.38 -0.55 8.24 8.63 1xy7B1 VAL 84 HA 0.09 0.37 0.91 -0.75 4.13 4.75 1xy7B1 VAL 84 HB 0.01 -0.12 0.16 -0.04 2.12 2.13 1xy7B1 VAL 84 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1xy7B1 VAL 84 HG23 0.13 0.00 -0.10 -0.04 0.95 0.95 1xy7B1 CYS 85 H 0.00 0.73 0.32 -0.55 8.50 9.01 1xy7B1 CYS 85 HA -0.03 0.20 1.06 -0.75 4.58 5.05 1xy7B1 CYS 85 HB2 -0.09 -0.04 -0.10 -0.04 2.97 2.71 1xy7B1 CYS 85 HB3 -0.08 0.03 -0.13 -0.04 2.97 2.75 1xy7B1 ASP 86 H -0.03 0.69 0.29 -0.55 8.40 8.81 1xy7B1 ASP 86 HA -0.01 0.09 0.47 -0.75 4.63 4.42 1xy7B1 ASP 86 HB2 -0.02 0.12 0.20 -0.04 2.71 2.97 1xy7B1 ASP 86 HB3 -0.02 0.07 0.29 -0.04 2.70 3.00 1xy7B1 VAL 87 H -0.00 0.73 0.31 -0.55 8.24 8.73 1xy7B1 VAL 87 HA -0.03 0.14 0.22 -0.75 4.13 3.70 1xy7B1 VAL 87 HB 0.02 0.04 -0.01 -0.04 2.12 2.13 1xy7B1 VAL 87 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1xy7B1 VAL 87 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.79 1xy7B1 SER 88 H -0.00 -0.01 -0.23 -0.55 8.46 7.68 1xy7B1 SER 88 HA 0.02 0.12 0.50 -0.75 4.49 4.37 1xy7B1 SER 88 HB2 0.00 0.07 0.11 -0.04 3.95 4.10 1xy7B1 SER 88 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.91 1xy7B1 SER 89 H -0.01 0.45 -0.39 -0.55 8.46 7.96 1xy7B1 SER 89 HA 0.01 0.12 0.76 -0.75 4.49 4.62 1xy7B1 SER 89 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.00 1xy7B1 SER 89 HB3 -0.01 -0.11 0.09 -0.04 3.93 3.85 1xy7B1 LEU 90 H 0.02 0.41 -0.54 -0.55 8.37 7.72 1xy7B1 LEU 90 HA 0.08 0.18 0.73 -0.75 4.35 4.58 1xy7B1 LEU 90 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.54 1xy7B1 LEU 90 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.58 1xy7B1 LEU 90 HG -0.08 -0.02 -0.50 -0.04 1.64 1.00 1xy7B1 LEU 90 HD13 -0.37 -0.02 -0.18 -0.04 0.93 0.32 1xy7B1 LEU 90 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.74 1xy7B1 PRO 91 HA 0.08 -0.00 0.45 -0.51 4.44 4.45 1xy7B1 PRO 91 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1xy7B1 PRO 91 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1xy7B1 PRO 91 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 1xy7B1 PRO 91 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 1xy7B1 PRO 91 HD2 0.07 0.20 -0.02 -0.04 3.68 3.88 1xy7B1 PRO 91 HD3 0.04 0.17 -0.20 -0.04 3.65 3.62 1xy7B1 GLY 92 H 0.05 0.12 0.22 -0.55 8.43 8.28 1xy7B1 GLY 92 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.82 1xy7B1 GLY 92 HA3 -0.04 0.17 0.74 -0.51 4.01 4.37 1xy7B1 PHE 93 H 0.24 0.45 -0.06 -0.55 8.34 8.42 1xy7B1 PHE 93 HA 0.00 0.14 0.80 -0.75 4.62 4.81 1xy7B1 PHE 93 HB2 0.01 0.28 0.10 -0.04 3.15 3.49 1xy7B1 PHE 93 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.89 1xy7B1 PHE 93 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1xy7B1 PHE 93 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1xy7B1 PHE 93 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1xy7B1 SER 94 H 0.20 0.32 0.18 -0.55 8.46 8.61 1xy7B1 SER 94 HA 0.08 0.13 0.80 -0.75 4.49 4.74 1xy7B1 SER 94 HB2 0.03 0.13 -0.11 -0.04 3.95 3.97 1xy7B1 SER 94 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 1xy7B1 THR 95 H 0.06 0.13 0.10 -0.55 8.28 8.02 1xy7B1 THR 95 HA 0.05 0.18 0.52 -0.75 4.39 4.39 1xy7B1 THR 95 HB 0.06 0.24 0.09 -0.04 4.32 4.67 1xy7B1 THR 95 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.94 1xy7B1 ALA 96 H 0.03 -0.00 -0.29 -0.55 8.40 7.60 1xy7B1 ALA 96 HA 0.01 -0.02 0.19 -0.75 4.34 3.77 1xy7B1 ALA 96 HB3 0.00 0.10 -0.02 -0.04 1.41 1.46 1xy7B1 LYS 97 H 0.02 -0.04 -0.45 -0.55 8.42 7.40 1xy7B1 LYS 97 HA 0.00 0.15 0.22 -0.75 4.32 3.94 1xy7B1 LYS 97 HB2 0.04 0.07 -0.01 -0.04 1.87 1.93 1xy7B1 LYS 97 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 1xy7B1 LYS 97 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 1xy7B1 LYS 97 HG3 0.01 0.03 -0.24 -0.04 1.46 1.22 1xy7B1 LYS 97 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1xy7B1 LYS 97 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 1xy7B1 LYS 97 HE2 -0.07 0.00 -0.12 -0.04 2.99 2.76 1xy7B1 LYS 97 HE3 -0.10 0.16 0.02 -0.04 2.99 3.02 1xy7B1 SER 98 H 0.00 -0.03 -0.19 -0.55 8.46 7.69 1xy7B1 SER 98 HA -0.01 0.14 0.13 -0.75 4.49 3.99 1xy7B1 SER 98 HB2 -0.00 0.07 0.04 -0.04 3.95 4.01 1xy7B1 SER 98 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1xy7B1 GLU 99 H -0.00 -0.01 -0.32 -0.55 8.60 7.72 1xy7B1 GLU 99 HA -0.01 0.16 0.76 -0.75 4.29 4.45 1xy7B1 GLU 99 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.08 1xy7B1 GLU 99 HB3 -0.01 0.02 0.08 -0.04 1.99 2.05 1xy7B1 GLU 99 HG2 -0.00 -0.15 -0.10 -0.04 2.34 2.04 1xy7B1 GLU 99 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1xy7B1 GLY 100 H -0.01 0.19 -0.30 -0.55 8.43 7.77 1xy7B1 GLY 100 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 1xy7B1 GLY 100 HA3 -0.02 0.16 0.85 -0.51 4.01 4.49 1xy7B1 SER 101 H -0.04 0.18 0.21 -0.55 8.46 8.27 1xy7B1 SER 101 HA -0.03 0.13 0.81 -0.75 4.49 4.65 1xy7B1 SER 101 HB2 -0.04 -0.04 0.18 -0.04 3.95 4.01 1xy7B1 SER 101 HB3 -0.02 0.08 0.02 -0.04 3.93 3.96 1xy7B1 GLY 102 H -0.06 0.12 0.14 -0.55 8.43 8.08 1xy7B1 GLY 102 HA2 -0.09 0.29 0.91 -0.51 4.01 4.60 1xy7B1 GLY 102 HA3 -0.08 -0.01 0.37 -0.51 4.01 3.78 1xy7B1 VAL 103 H -0.16 0.05 -0.24 -0.55 8.24 7.35 1xy7B1 VAL 103 HA -0.33 0.06 0.41 -0.75 4.13 3.52 1xy7B1 VAL 103 HB -0.28 0.01 0.09 -0.04 2.12 1.91 1xy7B1 VAL 103 HG13 -0.72 0.00 -0.12 -0.04 0.97 0.09 1xy7B1 VAL 103 HG23 -0.13 -0.01 0.06 -0.04 0.95 0.82 1xy7B1 THR 104 H -0.59 0.21 0.25 -0.55 8.28 7.60 1xy7B1 THR 104 HA -0.56 0.29 0.97 -0.75 4.39 4.34 1xy7B1 THR 104 HB -0.24 -0.04 0.10 -0.04 4.32 4.11 1xy7B1 THR 104 HG23 -0.21 -0.02 -0.12 -0.04 1.22 0.83 1xy7B1 PHE 105 H -0.67 0.69 0.39 -0.55 8.34 8.20 1xy7B1 PHE 105 HA -0.37 0.20 1.02 -0.75 4.62 4.71 1xy7B1 PHE 105 HB2 -1.45 -0.04 -0.02 -0.04 3.15 1.60 1xy7B1 PHE 105 HB3 -0.57 0.07 -0.00 -0.04 3.06 2.51 1xy7B1 PHE 105 HD2 -1.74 0.04 -0.07 -0.04 7.28 5.47 1xy7B1 PHE 105 HE2 -0.65 -0.01 -0.10 -0.04 7.38 6.58 1xy7B1 PHE 105 HZ -0.56 0.01 -0.12 -0.04 7.32 6.61 1xy7B1 LEU 106 H -0.05 0.22 0.18 -0.55 8.37 8.18 1xy7B1 LEU 106 HA -0.14 0.23 0.98 -0.75 4.35 4.67 1xy7B1 LEU 106 HB2 -0.11 -0.01 -0.01 -0.04 1.64 1.46 1xy7B1 LEU 106 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1xy7B1 LEU 106 HG -0.08 0.09 -0.06 -0.04 1.64 1.55 1xy7B1 LEU 106 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1xy7B1 LEU 106 HD23 0.03 -0.02 -0.33 -0.04 0.89 0.52 1xy7B1 LEU 107 H -0.08 0.72 0.32 -0.55 8.37 8.78 1xy7B1 LEU 107 HA 0.03 0.17 0.86 -0.75 4.35 4.65 1xy7B1 LEU 107 HB2 0.06 -0.04 0.03 -0.04 1.64 1.65 1xy7B1 LEU 107 HB3 0.13 0.06 -0.07 -0.04 1.64 1.72 1xy7B1 LEU 107 HG 0.21 -0.05 -0.30 -0.04 1.64 1.45 1xy7B1 LEU 107 HD13 -0.52 -0.00 -0.14 -0.04 0.93 0.23 1xy7B1 LEU 107 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1xy7B1 GLY 108 H 0.06 0.18 0.14 -0.55 8.43 8.26 1xy7B1 GLY 108 HA2 0.10 0.26 0.90 -0.51 4.01 4.76 1xy7B1 GLY 108 HA3 0.07 0.02 0.35 -0.51 4.01 3.93 1xy7B1 THR 109 H 0.10 0.72 0.35 -0.55 8.28 8.90 1xy7B1 THR 109 HA 0.07 0.16 0.72 -0.75 4.39 4.59 1xy7B1 THR 109 HB 0.14 0.14 -0.28 -0.04 4.32 4.28 1xy7B1 THR 109 HG23 0.12 -0.01 -0.37 -0.04 1.22 0.93 1xy7B1 LYS 110 H 0.03 0.18 0.12 -0.55 8.42 8.19 1xy7B1 LYS 110 HA 0.03 0.22 0.69 -0.75 4.32 4.51 1xy7B1 LYS 110 HB2 0.02 -0.01 0.11 -0.04 1.87 1.96 1xy7B1 LYS 110 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1xy7B1 LYS 110 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 1xy7B1 LYS 110 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1xy7B1 LYS 110 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1xy7B1 LYS 110 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1xy7B1 LYS 110 HE2 0.01 -0.00 0.00 -0.04 2.99 2.97 1xy7B1 LYS 110 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1xy7B1 ASP 111 H 0.02 0.10 -0.27 -0.55 8.40 7.69 1xy7B1 ASP 111 HA 0.01 0.15 0.67 -0.75 4.63 4.71 1xy7B1 ASP 111 HB2 -0.00 0.15 -0.18 -0.04 2.71 2.64 1xy7B1 ASP 111 HB3 -0.02 0.01 0.07 -0.04 2.70 2.73 1xy7B1 ALA 112 H 0.03 0.26 -0.07 -0.55 8.40 8.07 1xy7B1 ALA 112 HA -0.06 0.09 0.19 -0.75 4.34 3.81 1xy7B1 ALA 112 HB3 0.10 0.04 -0.15 -0.04 1.41 1.36 1xy7B1 GLU 113 H -0.01 0.12 -0.12 -0.55 8.60 8.03 1xy7B1 GLU 113 HA -0.04 0.09 0.36 -0.75 4.29 3.95 1xy7B1 GLU 113 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 1xy7B1 GLU 113 HB3 -0.02 0.01 0.02 -0.04 1.99 1.97 1xy7B1 GLU 113 HG2 0.00 0.04 0.03 -0.04 2.34 2.36 1xy7B1 GLU 113 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1xy7B1 ALA 114 H -0.06 0.06 -0.34 -0.55 8.40 7.53 1xy7B1 ALA 114 HA -0.07 0.06 0.39 -0.75 4.34 3.97 1xy7B1 ALA 114 HB3 -0.05 0.04 0.04 -0.04 1.41 1.40 1xy7B1 ALA 115 H -0.19 0.41 -0.15 -0.55 8.40 7.92 1xy7B1 ALA 115 HA -0.19 0.11 0.46 -0.75 4.34 3.97 1xy7B1 ALA 115 HB3 -0.47 0.01 0.01 -0.04 1.41 0.92 1xy7B1 VAL 116 H -0.40 0.64 -0.10 -0.55 8.24 7.83 1xy7B1 VAL 116 HA -0.20 0.01 0.39 -0.75 4.13 3.58 1xy7B1 VAL 116 HB -0.09 0.12 0.14 -0.04 2.12 2.25 1xy7B1 VAL 116 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1xy7B1 VAL 116 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1xy7B1 ALA 117 H -0.10 0.54 -0.12 -0.55 8.40 8.17 1xy7B1 ALA 117 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 1xy7B1 ALA 117 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 1xy7B1 LYS 118 H -0.12 0.50 -0.15 -0.55 8.42 8.10 1xy7B1 LYS 118 HA -0.10 -0.00 0.41 -0.75 4.32 3.88 1xy7B1 LYS 118 HB2 -0.10 -0.02 0.14 -0.04 1.87 1.85 1xy7B1 LYS 118 HB3 -0.14 0.10 0.19 -0.04 1.79 1.90 1xy7B1 LYS 118 HG2 -0.18 0.09 0.00 -0.04 1.46 1.33 1xy7B1 LYS 118 HG3 -0.10 -0.10 0.06 -0.04 1.46 1.27 1xy7B1 LYS 118 HD2 -0.07 -0.14 -0.01 -0.04 1.69 1.43 1xy7B1 LYS 118 HD3 -0.08 0.06 0.03 -0.04 1.68 1.65 1xy7B1 LYS 118 HE2 -0.14 0.28 -0.19 -0.04 2.99 2.91 1xy7B1 LYS 118 HE3 -0.08 -0.09 -0.03 -0.04 2.99 2.74 1xy7B1 ALA 119 H -0.14 0.55 -0.15 -0.55 8.40 8.11 1xy7B1 ALA 119 HA -0.35 0.01 0.44 -0.75 4.34 3.68 1xy7B1 ALA 119 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1xy7B1 VAL 120 H -0.02 0.66 -0.09 -0.55 8.24 8.25 1xy7B1 VAL 120 HA 0.05 0.18 0.42 -0.75 4.13 4.03 1xy7B1 VAL 120 HB -0.01 0.05 0.14 -0.04 2.12 2.27 1xy7B1 VAL 120 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 1xy7B1 VAL 120 HG23 0.04 0.01 -0.09 -0.04 0.95 0.88 1xy7B1 ASP 121 H -0.04 0.59 -0.16 -0.55 8.40 8.24 1xy7B1 ASP 121 HA -0.02 -0.02 0.39 -0.75 4.63 4.22 1xy7B1 ASP 121 HB2 -0.04 0.02 0.14 -0.04 2.71 2.78 1xy7B1 ASP 121 HB3 -0.07 0.21 0.13 -0.04 2.70 2.93 1xy7B1 ALA 122 H -0.05 0.31 -0.47 -0.55 8.40 7.65 1xy7B1 ALA 122 HA -0.02 0.06 0.52 -0.75 4.34 4.15 1xy7B1 ALA 122 HB3 -0.27 0.00 0.07 -0.04 1.41 1.17 1xy7B1 GLY 123 H 0.07 0.48 -0.35 -0.55 8.43 8.09 1xy7B1 GLY 123 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 1xy7B1 GLY 123 HA3 0.03 0.09 0.94 -0.51 4.01 4.56 1xy7B1 ALA 124 H 0.20 0.43 0.09 -0.55 8.40 8.57 1xy7B1 ALA 124 HA -0.03 0.06 0.62 -0.75 4.34 4.23 1xy7B1 ALA 124 HB3 0.23 -0.05 -0.26 -0.04 1.41 1.30 1xy7B1 VAL 125 H 0.06 0.71 0.31 -0.55 8.24 8.76 1xy7B1 VAL 125 HA 0.03 0.16 1.02 -0.75 4.13 4.59 1xy7B1 VAL 125 HB 0.02 -0.04 0.13 -0.04 2.12 2.20 1xy7B1 VAL 125 HG13 0.02 0.04 -0.05 -0.04 0.97 0.93 1xy7B1 VAL 125 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 1xy7B1 LYS 126 H 0.05 0.14 0.12 -0.55 8.42 8.17 1xy7B1 LYS 126 HA 0.11 0.12 0.57 -0.75 4.32 4.36 1xy7B1 LYS 126 HB2 0.05 0.01 0.07 -0.04 1.87 1.96 1xy7B1 LYS 126 HB3 0.04 -0.02 0.11 -0.04 1.79 1.87 1xy7B1 LYS 126 HG2 0.06 -0.04 -0.39 -0.04 1.46 1.05 1xy7B1 LYS 126 HG3 0.08 0.03 0.02 -0.04 1.46 1.55 1xy7B1 LYS 126 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1xy7B1 LYS 126 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1xy7B1 LYS 126 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.88 1xy7B1 LYS 126 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 1xy7B1 VAL 127 H 0.11 0.77 0.37 -0.55 8.24 8.94 1xy7B1 VAL 127 HA 0.05 0.13 0.87 -0.75 4.13 4.42 1xy7B1 VAL 127 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 1xy7B1 VAL 127 HG13 0.05 0.04 -0.13 -0.04 0.97 0.88 1xy7B1 VAL 127 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 1xy7B1 GLU 128 H 0.04 0.13 0.05 -0.55 8.60 8.27 1xy7B1 GLU 128 HA 0.05 0.02 0.36 -0.75 4.29 3.98 1xy7B1 GLU 128 HB2 0.03 -0.02 0.08 -0.04 2.09 2.15 1xy7B1 GLU 128 HB3 0.04 0.04 -0.03 -0.04 1.99 2.00 1xy7B1 GLU 128 HG2 0.03 0.01 0.00 -0.04 2.34 2.35 1xy7B1 GLU 128 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1xy7B1 VAL 129 H 0.06 0.13 0.20 -0.55 8.24 8.09 1xy7B1 VAL 129 HA 0.07 0.15 0.87 -0.75 4.13 4.47 1xy7B1 VAL 129 HB 0.11 0.02 0.02 -0.04 2.12 2.24 1xy7B1 VAL 129 HG13 0.12 0.04 -0.25 -0.04 0.97 0.84 1xy7B1 VAL 129 HG23 0.09 -0.02 -0.06 -0.04 0.95 0.92 1xy7B1 THR 130 H 0.06 0.10 0.16 -0.55 8.28 8.06 1xy7B1 THR 130 HA 0.03 0.22 0.55 -0.75 4.39 4.45 1xy7B1 THR 130 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 1xy7B1 THR 130 HG23 0.03 0.06 -0.02 -0.04 1.22 1.25 1xy7B1 GLU 131 H 0.02 0.21 0.18 -0.55 8.60 8.46 1xy7B1 GLU 131 HA 0.02 0.12 0.45 -0.75 4.29 4.13 1xy7B1 GLU 131 HB2 0.01 0.05 0.15 -0.04 2.09 2.27 1xy7B1 GLU 131 HB3 0.01 0.01 0.09 -0.04 1.99 2.05 1xy7B1 GLU 131 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 1xy7B1 GLU 131 HG3 0.00 0.01 -0.07 -0.04 2.34 2.24 1xy7B1 ALA 132 H 0.01 0.08 -0.13 -0.55 8.40 7.81 1xy7B1 ALA 132 HA -0.01 0.11 0.38 -0.75 4.34 4.07 1xy7B1 ALA 132 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1xy7B1 GLU 133 H 0.03 0.01 -0.36 -0.55 8.60 7.74 1xy7B1 GLU 133 HA -0.02 0.10 0.55 -0.75 4.29 4.15 1xy7B1 GLU 133 HB2 0.10 0.07 0.17 -0.04 2.09 2.38 1xy7B1 GLU 133 HB3 0.23 0.12 0.07 -0.04 1.99 2.37 1xy7B1 GLU 133 HG2 0.18 0.07 0.01 -0.04 2.34 2.56 1xy7B1 GLU 133 HG3 0.07 -0.13 -0.01 -0.04 2.34 2.24 1xy7B1 VAL 134 H 0.04 0.47 -0.02 -0.55 8.24 8.19 1xy7B1 VAL 134 HA 0.07 0.03 0.20 -0.75 4.13 3.67 1xy7B1 VAL 134 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 1xy7B1 VAL 134 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1xy7B1 VAL 134 HG23 0.06 0.05 -0.07 -0.04 0.95 0.96 1xy7B1 GLU 135 H -0.02 0.64 -0.14 -0.55 8.60 8.54 1xy7B1 GLU 135 HA -0.02 0.01 0.42 -0.75 4.29 3.95 1xy7B1 GLU 135 HB2 -0.04 0.10 0.09 -0.04 2.09 2.20 1xy7B1 GLU 135 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.89 1xy7B1 GLU 135 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1xy7B1 GLU 135 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1xy7B1 LEU 136 H -0.14 0.34 -0.43 -0.55 8.37 7.59 1xy7B1 LEU 136 HA -0.16 0.15 0.77 -0.75 4.35 4.36 1xy7B1 LEU 136 HB2 -0.58 0.07 0.14 -0.04 1.64 1.22 1xy7B1 LEU 136 HB3 -0.55 -0.04 0.17 -0.04 1.64 1.18 1xy7B1 LEU 136 HG -0.17 0.11 0.02 -0.04 1.64 1.56 1xy7B1 LEU 136 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.64 1xy7B1 LEU 136 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.70 1xy7B1 GLY 137 H -0.05 0.49 -0.35 -0.55 8.43 7.97 1xy7B1 GLY 137 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1xy7B1 GLY 137 HA3 0.06 0.11 0.65 -0.51 4.01 4.32 1xy7B1 PHE 138 H 0.04 0.49 -0.12 -0.55 8.34 8.19 1xy7B1 PHE 138 HA 0.06 0.16 0.73 -0.75 4.62 4.82 1xy7B1 PHE 138 HB2 0.04 -0.05 0.09 -0.04 3.15 3.18 1xy7B1 PHE 138 HB3 0.05 -0.01 -0.01 -0.04 3.06 3.05 1xy7B1 PHE 138 HD2 0.03 -0.03 -0.31 -0.04 7.28 6.93 1xy7B1 PHE 138 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 1xy7B1 PHE 138 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.22 1xy7B1 LYS 139 H 0.22 0.56 0.39 -0.55 8.42 9.03 1xy7B1 LYS 139 HA 0.13 0.12 0.39 -0.75 4.32 4.21 1xy7B1 LYS 139 HB2 0.13 0.01 0.08 -0.04 1.87 2.04 1xy7B1 LYS 139 HB3 0.09 -0.09 0.07 -0.04 1.79 1.81 1xy7B1 LYS 139 HG2 0.09 0.04 -0.20 -0.04 1.46 1.35 1xy7B1 LYS 139 HG3 0.11 0.03 -0.08 -0.04 1.46 1.48 1xy7B1 LYS 139 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 1xy7B1 LYS 139 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1xy7B1 LYS 139 HE2 0.05 0.08 -0.01 -0.04 2.99 3.06 1xy7B1 LYS 139 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1xy7B1 GLY 140 H 0.23 0.45 0.23 -0.55 8.43 8.78 1xy7B1 GLY 140 HA2 0.16 0.15 0.51 -0.51 4.01 4.32 1xy7B1 GLY 140 HA3 0.23 -0.02 0.30 -0.51 4.01 4.01 1xy7B1 LYS 141 H 0.24 0.27 0.18 -0.55 8.42 8.55 1xy7B1 LYS 141 HA 0.16 0.32 0.89 -0.75 4.32 4.92 1xy7B1 LYS 141 HB2 0.08 -0.01 -0.27 -0.04 1.87 1.64 1xy7B1 LYS 141 HB3 0.11 0.11 -0.01 -0.04 1.79 1.95 1xy7B1 LYS 141 HG2 0.07 -0.02 -0.23 -0.04 1.46 1.24 1xy7B1 LYS 141 HG3 0.01 0.09 -0.04 -0.04 1.46 1.48 1xy7B1 LYS 141 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1xy7B1 LYS 141 HD3 0.05 -0.01 -0.14 -0.04 1.68 1.55 1xy7B1 LYS 141 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 1xy7B1 LYS 141 HE3 -0.03 0.02 -0.11 -0.04 2.99 2.83 1xy7B1 VAL 142 H 0.25 0.58 0.34 -0.55 8.24 8.86 1xy7B1 VAL 142 HA 0.18 0.24 0.85 -0.75 4.13 4.64 1xy7B1 VAL 142 HB 0.23 0.07 -0.12 -0.04 2.12 2.27 1xy7B1 VAL 142 HG13 0.29 -0.04 -0.26 -0.04 0.97 0.92 1xy7B1 VAL 142 HG23 0.49 -0.02 -0.22 -0.04 0.95 1.16 1xy7B1 THR 143 H 0.13 0.59 0.28 -0.55 8.28 8.73 1xy7B1 THR 143 HA 0.16 0.33 0.87 -0.75 4.39 5.00 1xy7B1 THR 143 HB 0.04 -0.03 0.12 -0.04 4.32 4.41 1xy7B1 THR 143 HG23 0.01 0.05 -0.11 -0.04 1.22 1.14 1xy7B1 ASP 144 H 0.24 0.47 0.18 -0.55 8.40 8.75 1xy7B1 ASP 144 HA -0.04 0.22 0.79 -0.75 4.63 4.84 1xy7B1 ASP 144 HB2 -0.53 0.10 0.07 -0.04 2.71 2.31 1xy7B1 ASP 144 HB3 0.54 0.04 -0.06 -0.04 2.70 3.17 1xy7B1 PRO 145 HA -0.39 0.16 0.47 -0.51 4.44 4.17 1xy7B1 PRO 145 HB2 -1.58 -0.04 -0.05 -0.04 2.28 0.57 1xy7B1 PRO 145 HB3 -0.59 0.05 0.11 -0.04 2.02 1.56 1xy7B1 PRO 145 HG2 -0.69 0.09 -0.01 -0.04 2.03 1.37 1xy7B1 PRO 145 HG3 -0.43 0.33 -0.06 -0.04 2.03 1.83 1xy7B1 PRO 145 HD2 -1.54 0.05 0.07 -0.04 3.68 2.22 1xy7B1 PRO 145 HD3 -0.94 0.13 -0.01 -0.04 3.65 2.79 1xy7B1 PHE 146 H -0.23 -0.01 -0.57 -0.55 8.34 6.98 1xy7B1 PHE 146 HA -0.01 0.16 0.76 -0.75 4.62 4.79 1xy7B1 PHE 146 HB2 0.18 -0.01 -0.04 -0.04 3.15 3.25 1xy7B1 PHE 146 HB3 0.10 0.03 0.09 -0.04 3.06 3.25 1xy7B1 PHE 146 HD2 -0.09 -0.03 -0.05 -0.04 7.28 7.06 1xy7B1 PHE 146 HE2 -0.20 0.03 -0.06 -0.04 7.38 7.11 1xy7B1 PHE 146 HZ -0.06 0.03 -0.36 -0.04 7.32 6.88 1xy7B1 GLY 147 H -0.03 0.45 -0.19 -0.55 8.43 8.12 1xy7B1 GLY 147 HA2 -0.01 0.11 0.26 -0.51 4.01 3.85 1xy7B1 GLY 147 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 1xy7B1 VAL 148 H 0.16 -0.11 -0.25 -0.55 8.24 7.49 1xy7B1 VAL 148 HA -0.20 0.24 0.55 -0.75 4.13 3.96 1xy7B1 VAL 148 HB 0.39 -0.13 -0.06 -0.04 2.12 2.28 1xy7B1 VAL 148 HG13 -0.99 0.01 -0.33 -0.04 0.97 -0.38 1xy7B1 VAL 148 HG23 0.10 0.00 -0.17 -0.04 0.95 0.84 1xy7B1 THR 149 H -0.33 0.71 0.35 -0.55 8.28 8.46 1xy7B1 THR 149 HA 0.02 0.26 1.05 -0.75 4.39 4.97 1xy7B1 THR 149 HB -0.21 -0.00 0.19 -0.04 4.32 4.26 1xy7B1 THR 149 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 1xy7B1 TRP 150 H 0.22 0.71 0.30 -0.55 7.97 8.65 1xy7B1 TRP 150 HA -0.20 0.24 0.90 -0.75 4.62 4.81 1xy7B1 TRP 150 HB2 -0.02 -0.07 0.05 -0.04 3.23 3.15 1xy7B1 TRP 150 HB3 -0.50 0.02 -0.14 -0.04 3.23 2.57 1xy7B1 TRP 150 HD1 0.26 0.08 -0.29 -0.04 7.22 7.23 1xy7B1 TRP 150 HE1 0.64 -0.08 -0.18 -0.04 10.20 10.55 1xy7B1 TRP 150 HE3 -0.42 0.03 -0.23 -0.04 7.59 6.93 1xy7B1 TRP 150 HZ2 0.09 -0.02 -0.16 -0.04 7.44 7.31 1xy7B1 TRP 150 HZ3 -0.51 0.04 -0.18 -0.04 7.13 6.44 1xy7B1 TRP 150 HH2 -0.57 0.01 -0.16 -0.04 7.19 6.43 1xy7B1 ILE 151 H -0.22 0.76 0.38 -0.55 8.25 8.61 1xy7B1 ILE 151 HA -0.19 0.18 1.03 -0.75 4.18 4.45 1xy7B1 ILE 151 HB -0.36 -0.03 0.18 -0.04 1.89 1.63 1xy7B1 ILE 151 HG12 -0.33 0.00 -0.03 -0.04 1.49 1.09 1xy7B1 ILE 151 HG13 -0.24 -0.04 -0.22 -0.04 1.21 0.66 1xy7B1 ILE 151 HG23 -0.72 0.00 -0.12 -0.04 0.93 0.05 1xy7B1 ILE 151 HD13 -0.46 0.00 -0.10 -0.04 0.88 0.28 1xy7B1 PHE 152 H 0.08 0.71 0.27 -0.55 8.34 8.85 1xy7B1 PHE 152 HA 0.06 0.35 1.02 -0.75 4.62 5.30 1xy7B1 PHE 152 HB2 0.08 -0.14 0.07 -0.04 3.15 3.11 1xy7B1 PHE 152 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.98 1xy7B1 PHE 152 HD2 0.10 -0.04 -0.35 -0.04 7.28 6.95 1xy7B1 PHE 152 HE2 0.16 0.02 -0.23 -0.04 7.38 7.29 1xy7B1 PHE 152 HZ 0.34 0.04 -0.23 -0.04 7.32 7.44 1xy7B1 ALA 153 H 0.15 0.67 0.36 -0.55 8.40 9.04 1xy7B1 ALA 153 HA 0.19 0.23 1.12 -0.75 4.34 5.13 1xy7B1 ALA 153 HB3 0.16 -0.00 0.02 -0.04 1.41 1.54 1xy7B1 GLU 154 H 0.12 0.21 0.15 -0.55 8.60 8.53 1xy7B1 GLU 154 HA 0.08 0.50 0.74 -0.75 4.29 4.86 1xy7B1 GLU 154 HB2 0.07 -0.00 0.12 -0.04 2.09 2.24 1xy7B1 GLU 154 HB3 0.05 0.05 0.10 -0.04 1.99 2.16 1xy7B1 GLU 154 HG2 0.05 0.14 -0.27 -0.04 2.34 2.23 1xy7B1 GLU 154 HG3 0.08 -0.14 -0.23 -0.04 2.34 2.01