============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 2 0.900 9.933 52.150 61.839 -99.200 -91.000 TYR 26 0.840 -5.044 41.762 36.013 -99.200 -91.000 TYR 32 0.840 -5.889 38.789 40.903 -99.200 -91.000 PHE 63 1.000 9.931 50.626 54.198 -99.200 -91.000 PHE 71 1.000 6.850 36.980 42.959 -99.200 -91.000 PHE 73 1.000 -0.642 34.027 46.624 -99.200 -91.000 PHE 83 1.000 -3.548 41.432 44.368 -99.200 -91.000 PHE 106 1.000 -2.270 44.273 51.256 -99.200 -91.000 PHE 108 1.000 -0.862 34.579 51.613 -99.200 -91.000 PHE 116 1.000 7.647 35.927 49.622 -99.200 -91.000 PHE 125 1.000 -6.278 35.119 49.355 -99.200 -91.000 HIS 156 0.900 -0.451 35.428 67.372 -99.200 -91.000 PHE 167 1.000 13.231 39.664 58.932 -99.200 -91.000 PHE 171 1.000 2.284 43.647 53.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrvA1 SER 26 HA 0.05 -0.00 0.17 -0.75 4.49 3.95 3hrvA1 SER 26 HB2 0.06 -0.09 0.07 -0.04 3.95 3.94 3hrvA1 SER 26 HB3 0.04 0.09 0.04 -0.04 3.93 4.05 3hrvA1 HIS 27 H 0.15 0.16 0.10 -0.55 8.41 8.27 3hrvA1 HIS 27 HA 0.04 0.08 0.44 -0.75 4.63 4.44 3hrvA1 HIS 27 HB2 0.02 0.03 0.12 -0.04 3.26 3.40 3hrvA1 HIS 27 HB3 0.03 0.03 0.06 -0.04 3.20 3.28 3hrvA1 HIS 27 HD2 0.08 -0.06 0.13 -0.04 6.97 7.07 3hrvA1 HIS 27 HE1 0.01 -0.13 -0.31 -0.04 7.75 7.27 3hrvA1 MET 28 H 0.08 0.10 -0.14 -0.55 8.47 7.97 3hrvA1 MET 28 HA -0.02 0.06 0.31 -0.75 4.52 4.11 3hrvA1 MET 28 HB2 0.01 0.09 0.05 -0.04 2.15 2.26 3hrvA1 MET 28 HB3 0.01 -0.03 0.06 -0.04 2.03 2.03 3hrvA1 MET 28 HG2 0.04 -0.10 -0.10 -0.04 2.63 2.42 3hrvA1 MET 28 HG3 0.03 0.08 -0.39 -0.04 2.56 2.23 3hrvA1 MET 28 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 3hrvA1 ASP 29 H 0.07 0.25 -0.69 -0.55 8.40 7.48 3hrvA1 ASP 29 HA 0.03 0.19 0.77 -0.75 4.63 4.86 3hrvA1 ASP 29 HB2 0.04 0.18 0.00 -0.04 2.71 2.89 3hrvA1 ASP 29 HB3 0.03 -0.04 0.11 -0.04 2.70 2.76 3hrvA1 SER 30 H 0.11 0.42 -0.27 -0.55 8.46 8.17 3hrvA1 SER 30 HA 0.07 0.10 0.42 -0.75 4.49 4.33 3hrvA1 SER 30 HB2 0.13 -0.08 0.16 -0.04 3.95 4.12 3hrvA1 SER 30 HB3 0.23 0.13 0.21 -0.04 3.93 4.46 3hrvA1 GLN 31 H 0.03 0.15 0.18 -0.55 8.47 8.29 3hrvA1 GLN 31 HA 0.00 0.15 0.40 -0.75 4.36 4.16 3hrvA1 GLN 31 HB2 0.01 0.04 0.17 -0.04 2.15 2.32 3hrvA1 GLN 31 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 3hrvA1 GLN 31 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.27 3hrvA1 GLN 31 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 3hrvA1 GLN 31 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.93 3hrvA1 GLN 31 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 3hrvA1 ASN 32 H -0.00 0.08 -0.11 -0.55 8.53 7.95 3hrvA1 ASN 32 HA -0.20 0.13 0.44 -0.75 4.76 4.37 3hrvA1 ASN 32 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 3hrvA1 ASN 32 HB3 -0.86 -0.01 -0.10 -0.04 2.79 1.78 3hrvA1 ASN 32 HD21 0.00 0.07 -0.01 -0.04 7.03 7.06 3hrvA1 ASN 32 HD22 0.09 -0.04 -0.02 -0.04 7.74 7.73 3hrvA1 MET 33 H 0.07 0.09 -0.29 -0.55 8.47 7.79 3hrvA1 MET 33 HA 0.17 0.02 0.43 -0.75 4.52 4.39 3hrvA1 MET 33 HB2 0.07 0.08 -0.02 -0.04 2.15 2.24 3hrvA1 MET 33 HB3 0.03 0.12 -0.03 -0.04 2.03 2.11 3hrvA1 MET 33 HG2 0.14 -0.14 -0.02 -0.04 2.63 2.57 3hrvA1 MET 33 HG3 -0.17 0.09 -0.15 -0.04 2.56 2.29 3hrvA1 MET 33 HE3 -0.24 0.01 0.00 -0.04 2.10 1.82 3hrvA1 THR 34 H 0.01 0.54 -0.28 -0.55 8.28 8.00 3hrvA1 THR 34 HA 0.01 0.07 0.45 -0.75 4.39 4.17 3hrvA1 THR 34 HB 0.00 -0.06 0.02 -0.04 4.32 4.24 3hrvA1 THR 34 HG23 0.02 0.14 -0.12 -0.04 1.22 1.22 3hrvA1 LYS 35 H -0.04 0.46 -0.18 -0.55 8.42 8.10 3hrvA1 LYS 35 HA -0.02 0.02 0.44 -0.75 4.32 4.00 3hrvA1 LYS 35 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 3hrvA1 LYS 35 HB3 -0.10 0.06 0.19 -0.04 1.79 1.90 3hrvA1 LYS 35 HG2 -0.09 0.02 -0.20 -0.04 1.46 1.15 3hrvA1 LYS 35 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.30 3hrvA1 LYS 35 HD2 -0.08 -0.04 -0.06 -0.04 1.69 1.47 3hrvA1 LYS 35 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.59 3hrvA1 LYS 35 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 3hrvA1 LYS 35 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.84 3hrvA1 ALA 36 H -0.06 0.53 -0.18 -0.55 8.40 8.14 3hrvA1 ALA 36 HA -0.00 0.06 0.38 -0.75 4.34 4.03 3hrvA1 ALA 36 HB3 0.10 -0.00 0.15 -0.04 1.41 1.62 3hrvA1 ALA 37 H 0.01 0.50 -0.25 -0.55 8.40 8.12 3hrvA1 ALA 37 HA -0.01 -0.00 0.27 -0.75 4.34 3.85 3hrvA1 ALA 37 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3hrvA1 GLN 38 H -0.00 0.45 -0.13 -0.55 8.47 8.24 3hrvA1 GLN 38 HA 0.00 0.02 0.47 -0.75 4.36 4.10 3hrvA1 GLN 38 HB2 -0.00 0.07 0.18 -0.04 2.15 2.35 3hrvA1 GLN 38 HB3 0.00 -0.08 0.04 -0.04 2.02 1.95 3hrvA1 GLN 38 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 3hrvA1 GLN 38 HG3 -0.00 0.26 0.14 -0.04 2.39 2.75 3hrvA1 GLN 38 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.82 3hrvA1 GLN 38 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 3hrvA1 ASN 39 H 0.01 0.77 -0.04 -0.55 8.53 8.72 3hrvA1 ASN 39 HA 0.02 -0.07 0.52 -0.75 4.76 4.49 3hrvA1 ASN 39 HB2 0.02 -0.01 0.18 -0.04 2.88 3.03 3hrvA1 ASN 39 HB3 0.03 0.19 0.06 -0.04 2.79 3.02 3hrvA1 ASN 39 HD21 -0.02 -0.06 -0.00 -0.04 7.03 6.91 3hrvA1 ASN 39 HD22 -0.00 0.38 0.02 -0.04 7.74 8.10 3hrvA1 LEU 40 H 0.04 0.66 -0.03 -0.55 8.37 8.50 3hrvA1 LEU 40 HA 0.14 -0.02 0.41 -0.75 4.35 4.13 3hrvA1 LEU 40 HB2 0.04 0.14 0.15 -0.04 1.64 1.93 3hrvA1 LEU 40 HB3 0.28 -0.04 -0.01 -0.04 1.64 1.82 3hrvA1 LEU 40 HG 0.00 0.04 0.08 -0.04 1.64 1.72 3hrvA1 LEU 40 HD13 -0.42 -0.02 -0.09 -0.04 0.93 0.36 3hrvA1 LEU 40 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.78 3hrvA1 ASN 41 H 0.04 0.47 -0.28 -0.55 8.53 8.22 3hrvA1 ASN 41 HA -0.01 0.02 0.44 -0.75 4.76 4.46 3hrvA1 ASN 41 HB2 -0.00 0.21 0.21 -0.04 2.88 3.26 3hrvA1 ASN 41 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 3hrvA1 ASN 41 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 3hrvA1 ASN 41 HD22 -0.01 0.00 0.02 -0.04 7.74 7.70 3hrvA1 SER 42 H 0.03 0.61 0.01 -0.55 8.46 8.56 3hrvA1 SER 42 HA 0.02 -0.01 0.42 -0.75 4.49 4.17 3hrvA1 SER 42 HB2 0.03 0.14 0.21 -0.04 3.95 4.29 3hrvA1 SER 42 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 3hrvA1 VAL 43 H 0.08 0.69 -0.14 -0.55 8.24 8.31 3hrvA1 VAL 43 HA 0.05 0.02 0.41 -0.75 4.13 3.85 3hrvA1 VAL 43 HB 0.14 0.08 0.12 -0.04 2.12 2.42 3hrvA1 VAL 43 HG13 0.10 -0.03 -0.17 -0.04 0.97 0.83 3hrvA1 VAL 43 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 3hrvA1 GLN 44 H 0.19 0.68 -0.05 -0.55 8.47 8.74 3hrvA1 GLN 44 HA 0.35 -0.03 0.38 -0.75 4.36 4.30 3hrvA1 GLN 44 HB2 0.40 -0.09 0.04 -0.04 2.15 2.46 3hrvA1 GLN 44 HB3 0.53 0.02 0.10 -0.04 2.02 2.63 3hrvA1 GLN 44 HG2 -0.16 -0.02 0.00 -0.04 2.40 2.19 3hrvA1 GLN 44 HG3 0.07 0.21 0.27 -0.04 2.39 2.90 3hrvA1 GLN 44 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.81 3hrvA1 GLN 44 HE22 -0.04 0.07 0.09 -0.04 7.69 7.77 3hrvA1 ILE 45 H 0.07 0.60 -0.20 -0.55 8.25 8.16 3hrvA1 ILE 45 HA 0.05 -0.01 0.44 -0.75 4.18 3.90 3hrvA1 ILE 45 HB 0.02 0.15 0.16 -0.04 1.89 2.18 3hrvA1 ILE 45 HG12 0.01 -0.08 0.04 -0.04 1.49 1.43 3hrvA1 ILE 45 HG13 0.01 0.17 0.11 -0.04 1.21 1.46 3hrvA1 ILE 45 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 3hrvA1 ILE 45 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 3hrvA1 ALA 46 H 0.02 0.53 -0.14 -0.55 8.40 8.27 3hrvA1 ALA 46 HA -0.02 0.01 0.42 -0.75 4.34 4.00 3hrvA1 ALA 46 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3hrvA1 MET 47 H -0.05 0.53 -0.25 -0.55 8.47 8.15 3hrvA1 MET 47 HA 0.02 0.02 0.39 -0.75 4.52 4.19 3hrvA1 MET 47 HB2 -0.67 0.11 0.12 -0.04 2.15 1.67 3hrvA1 MET 47 HB3 -1.11 -0.07 -0.10 -0.04 2.03 0.71 3hrvA1 MET 47 HG2 -0.16 0.19 -0.02 -0.04 2.63 2.61 3hrvA1 MET 47 HG3 -0.57 -0.07 -0.12 -0.04 2.56 1.75 3hrvA1 MET 47 HE3 -0.18 -0.01 -0.11 -0.04 2.10 1.76 3hrvA1 THR 48 H 0.06 0.63 -0.04 -0.55 8.28 8.39 3hrvA1 THR 48 HA 0.29 0.02 0.41 -0.75 4.39 4.36 3hrvA1 THR 48 HB 0.14 -0.04 0.05 -0.04 4.32 4.43 3hrvA1 THR 48 HG23 0.37 0.03 0.02 -0.04 1.22 1.59 3hrvA1 GLN 49 H 0.01 0.69 -0.13 -0.55 8.47 8.49 3hrvA1 GLN 49 HA -0.02 -0.03 0.30 -0.75 4.36 3.86 3hrvA1 GLN 49 HB2 -0.04 0.12 0.16 -0.04 2.15 2.35 3hrvA1 GLN 49 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.90 3hrvA1 GLN 49 HG2 -0.01 -0.08 0.04 -0.04 2.40 2.30 3hrvA1 GLN 49 HG3 0.00 0.10 0.09 -0.04 2.39 2.54 3hrvA1 GLN 49 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3hrvA1 GLN 49 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 3hrvA1 THR 50 H -0.10 0.37 -0.38 -0.55 8.28 7.62 3hrvA1 THR 50 HA -0.25 0.09 0.49 -0.75 4.39 3.95 3hrvA1 THR 50 HB -0.51 0.07 0.15 -0.04 4.32 3.99 3hrvA1 THR 50 HG23 -0.92 -0.03 -0.06 -0.04 1.22 0.17 3hrvA1 TYR 51 H -0.07 0.53 -0.00 -0.55 8.29 8.20 3hrvA1 TYR 51 HA -0.18 0.20 1.20 -0.75 4.56 5.03 3hrvA1 TYR 51 HB2 -0.61 0.08 -0.03 -0.04 3.06 2.46 3hrvA1 TYR 51 HB3 -0.67 0.11 -0.06 -0.04 2.98 2.31 3hrvA1 TYR 51 HD2 -0.06 0.11 0.06 -0.04 7.15 7.22 3hrvA1 TYR 51 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 3hrvA1 ARG 52 H -0.03 0.67 0.09 -0.55 8.46 8.64 3hrvA1 ARG 52 HA -0.07 0.08 0.47 -0.75 4.34 4.07 3hrvA1 ARG 52 HB2 0.04 0.43 0.21 -0.04 1.90 2.54 3hrvA1 ARG 52 HB3 0.01 -0.04 -0.04 -0.04 1.80 1.69 3hrvA1 ARG 52 HG2 0.05 -0.04 0.10 -0.04 1.67 1.74 3hrvA1 ARG 52 HG3 0.15 0.14 0.05 -0.04 1.67 1.98 3hrvA1 ARG 52 HD2 0.07 0.02 -0.01 -0.04 3.22 3.25 3hrvA1 ARG 52 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 3hrvA1 SER 53 H -0.08 0.14 -0.54 -0.55 8.46 7.44 3hrvA1 SER 53 HA -0.04 0.11 0.61 -0.75 4.49 4.42 3hrvA1 SER 53 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.87 3hrvA1 SER 53 HB3 -0.06 0.05 0.00 -0.04 3.93 3.89 3hrvA1 LEU 54 H -0.07 0.22 -0.27 -0.55 8.37 7.71 3hrvA1 LEU 54 HA -0.03 0.12 0.74 -0.75 4.35 4.43 3hrvA1 LEU 54 HB2 0.01 0.18 0.20 -0.04 1.64 1.99 3hrvA1 LEU 54 HB3 0.00 -0.07 0.13 -0.04 1.64 1.66 3hrvA1 LEU 54 HG -0.07 0.07 0.10 -0.04 1.64 1.70 3hrvA1 LEU 54 HD13 0.12 -0.01 0.05 -0.04 0.93 1.04 3hrvA1 LEU 54 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3hrvA1 GLY 55 H -0.10 0.35 -0.10 -0.55 8.43 8.04 3hrvA1 GLY 55 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 3hrvA1 GLY 55 HA3 -0.05 0.09 0.59 -0.51 4.01 4.14 3hrvA1 ASN 56 H -0.11 0.12 -0.44 -0.55 8.53 7.55 3hrvA1 ASN 56 HA -0.10 0.28 1.01 -0.75 4.76 5.20 3hrvA1 ASN 56 HB2 -0.05 -0.06 -0.06 -0.04 2.88 2.66 3hrvA1 ASN 56 HB3 -0.05 0.04 -0.09 -0.04 2.79 2.64 3hrvA1 ASN 56 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.90 3hrvA1 ASN 56 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3hrvA1 TYR 57 H 0.05 0.72 0.26 -0.55 8.29 8.76 3hrvA1 TYR 57 HA -0.56 0.15 0.70 -0.75 4.56 4.09 3hrvA1 TYR 57 HB2 -0.07 -0.01 -0.06 -0.04 3.06 2.87 3hrvA1 TYR 57 HB3 -0.20 -0.01 -0.06 -0.04 2.98 2.66 3hrvA1 TYR 57 HD2 -0.14 0.01 -0.30 -0.04 7.15 6.68 3hrvA1 TYR 57 HE2 -0.02 0.12 -0.32 -0.04 6.85 6.58 3hrvA1 PRO 58 HA -0.12 -0.00 0.33 -0.51 4.44 4.14 3hrvA1 PRO 58 HB2 -0.11 -0.01 -0.05 -0.04 2.28 2.07 3hrvA1 PRO 58 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 3hrvA1 PRO 58 HG2 -0.28 0.03 0.03 -0.04 2.03 1.76 3hrvA1 PRO 58 HG3 -0.54 0.07 0.06 -0.04 2.03 1.58 3hrvA1 PRO 58 HD2 -0.31 0.06 0.07 -0.04 3.68 3.46 3hrvA1 PRO 58 HD3 -1.51 0.18 0.19 -0.04 3.65 2.47 3hrvA1 ALA 59 H -0.03 0.09 0.16 -0.55 8.40 8.08 3hrvA1 ALA 59 HA 0.02 0.04 0.36 -0.75 4.34 4.01 3hrvA1 ALA 59 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 3hrvA1 THR 60 H 0.05 0.22 0.15 -0.55 8.28 8.15 3hrvA1 THR 60 HA -0.03 0.10 0.80 -0.75 4.39 4.51 3hrvA1 THR 60 HB -0.21 -0.06 -0.03 -0.04 4.32 3.98 3hrvA1 THR 60 HG23 -0.08 0.19 -0.16 -0.04 1.22 1.12 3hrvA1 ALA 61 H 0.02 0.17 0.08 -0.55 8.40 8.12 3hrvA1 ALA 61 HA 0.09 0.09 0.53 -0.75 4.34 4.29 3hrvA1 ALA 61 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 3hrvA1 ASN 62 H 0.03 0.02 0.01 -0.55 8.53 8.04 3hrvA1 ASN 62 HA 0.22 0.41 0.81 -0.75 4.76 5.44 3hrvA1 ASN 62 HB2 0.08 -0.10 0.23 -0.04 2.88 3.05 3hrvA1 ASN 62 HB3 0.07 0.18 0.00 -0.04 2.79 3.00 3hrvA1 ASN 62 HD21 0.02 0.06 -0.01 -0.04 7.03 7.06 3hrvA1 ASN 62 HD22 0.04 0.11 -0.05 -0.04 7.74 7.80 3hrvA1 ALA 63 H 0.17 0.30 0.19 -0.55 8.40 8.51 3hrvA1 ALA 63 HA 0.09 0.12 0.38 -0.75 4.34 4.18 3hrvA1 ALA 63 HB3 0.15 0.05 0.11 -0.04 1.41 1.68 3hrvA1 ASN 64 H 0.02 0.09 -0.14 -0.55 8.53 7.95 3hrvA1 ASN 64 HA -0.01 0.13 0.42 -0.75 4.76 4.54 3hrvA1 ASN 64 HB2 0.01 -0.06 0.09 -0.04 2.88 2.87 3hrvA1 ASN 64 HB3 -0.01 0.08 -0.07 -0.04 2.79 2.75 3hrvA1 ASN 64 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 3hrvA1 ASN 64 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 3hrvA1 ALA 65 H -0.05 0.02 -0.18 -0.55 8.40 7.64 3hrvA1 ALA 65 HA -0.05 0.10 0.48 -0.75 4.34 4.12 3hrvA1 ALA 65 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 3hrvA1 ALA 66 H -0.31 0.35 -0.29 -0.55 8.40 7.60 3hrvA1 ALA 66 HA -0.33 0.34 0.50 -0.75 4.34 4.10 3hrvA1 ALA 66 HB3 -1.03 -0.02 -0.07 -0.04 1.41 0.25 3hrvA1 THR 67 H -0.11 0.47 -0.02 -0.55 8.28 8.06 3hrvA1 THR 67 HA -0.03 0.22 0.58 -0.75 4.39 4.40 3hrvA1 THR 67 HB -0.00 -0.03 0.09 -0.04 4.32 4.33 3hrvA1 THR 67 HG23 0.00 0.06 -0.03 -0.04 1.22 1.22 3hrvA1 GLN 68 H -0.06 0.44 -0.17 -0.55 8.47 8.13 3hrvA1 GLN 68 HA -0.02 -0.00 0.32 -0.75 4.36 3.91 3hrvA1 GLN 68 HB2 -0.04 0.08 0.22 -0.04 2.15 2.37 3hrvA1 GLN 68 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.95 3hrvA1 GLN 68 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 3hrvA1 GLN 68 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.32 3hrvA1 GLN 68 HE21 -0.01 -0.08 -0.10 -0.04 6.97 6.74 3hrvA1 GLN 68 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 3hrvA1 LEU 69 H -0.06 0.42 -0.19 -0.55 8.37 7.99 3hrvA1 LEU 69 HA -0.01 0.02 0.45 -0.75 4.35 4.06 3hrvA1 LEU 69 HB2 -0.05 0.04 0.14 -0.04 1.64 1.73 3hrvA1 LEU 69 HB3 -0.06 0.14 0.23 -0.04 1.64 1.90 3hrvA1 LEU 69 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 3hrvA1 LEU 69 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 3hrvA1 LEU 69 HD23 -0.05 0.04 -0.08 -0.04 0.89 0.75 3hrvA1 ALA 70 H -0.03 0.38 -0.17 -0.55 8.40 8.04 3hrvA1 ALA 70 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3hrvA1 ALA 70 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3hrvA1 ASN 71 H -0.00 0.60 -0.08 -0.55 8.53 8.50 3hrvA1 ASN 71 HA 0.01 0.00 0.43 -0.75 4.76 4.45 3hrvA1 ASN 71 HB2 -0.00 0.09 0.13 -0.04 2.88 3.05 3hrvA1 ASN 71 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 3hrvA1 ASN 71 HD21 0.00 -0.09 -0.01 -0.04 7.03 6.89 3hrvA1 ASN 71 HD22 -0.00 -0.03 -0.09 -0.04 7.74 7.58 3hrvA1 GLY 72 H 0.00 0.45 -0.42 -0.55 8.43 7.92 3hrvA1 GLY 72 HA2 0.01 -0.03 0.46 -0.51 4.01 3.93 3hrvA1 GLY 72 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 3hrvA1 LEU 73 H 0.01 0.52 -0.15 -0.55 8.37 8.21 3hrvA1 LEU 73 HA 0.01 0.02 0.37 -0.75 4.35 4.00 3hrvA1 LEU 73 HB2 0.01 0.18 0.07 -0.04 1.64 1.87 3hrvA1 LEU 73 HB3 0.01 -0.07 -0.09 -0.04 1.64 1.44 3hrvA1 LEU 73 HG 0.03 0.19 0.03 -0.04 1.64 1.84 3hrvA1 LEU 73 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3hrvA1 LEU 73 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3hrvA1 VAL 74 H 0.01 0.30 -0.43 -0.55 8.24 7.56 3hrvA1 VAL 74 HA 0.00 0.29 0.40 -0.75 4.13 4.07 3hrvA1 VAL 74 HB 0.00 0.14 0.13 -0.04 2.12 2.36 3hrvA1 VAL 74 HG13 0.00 -0.04 -0.19 -0.04 0.97 0.70 3hrvA1 VAL 74 HG23 0.01 0.07 -0.16 -0.04 0.95 0.82 3hrvA1 SER 75 H 0.00 0.57 0.04 -0.55 8.46 8.52 3hrvA1 SER 75 HA -0.00 -0.01 0.40 -0.75 4.49 4.13 3hrvA1 SER 75 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 3hrvA1 SER 75 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 3hrvA1 LEU 76 H -0.00 0.54 -0.26 -0.55 8.37 8.10 3hrvA1 LEU 76 HA -0.01 0.09 0.61 -0.75 4.35 4.29 3hrvA1 LEU 76 HB2 -0.00 0.13 0.10 -0.04 1.64 1.83 3hrvA1 LEU 76 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.66 3hrvA1 LEU 76 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 3hrvA1 LEU 76 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3hrvA1 LEU 76 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3hrvA1 GLY 77 H -0.00 0.43 -0.60 -0.55 8.43 7.71 3hrvA1 GLY 77 HA2 -0.01 0.05 0.29 -0.51 4.01 3.84 3hrvA1 GLY 77 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 3hrvA1 LYS 78 H -0.01 0.45 -0.04 -0.55 8.42 8.27 3hrvA1 LYS 78 HA -0.02 0.08 0.43 -0.75 4.32 4.05 3hrvA1 LYS 78 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3hrvA1 LYS 78 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.76 3hrvA1 LYS 78 HG2 -0.04 0.01 -0.05 -0.04 1.46 1.34 3hrvA1 LYS 78 HG3 -0.03 0.04 -0.15 -0.04 1.46 1.28 3hrvA1 LYS 78 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3hrvA1 LYS 78 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 3hrvA1 LYS 78 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 3hrvA1 LYS 78 HE3 -0.13 -0.02 -0.01 -0.04 2.99 2.79 3hrvA1 VAL 79 H -0.00 0.39 -0.15 -0.55 8.24 7.93 3hrvA1 VAL 79 HA 0.00 0.10 0.49 -0.75 4.13 3.97 3hrvA1 VAL 79 HB 0.01 -0.08 -0.06 -0.04 2.12 1.95 3hrvA1 VAL 79 HG13 0.01 -0.00 -0.36 -0.04 0.97 0.57 3hrvA1 VAL 79 HG23 0.01 0.00 -0.41 -0.04 0.95 0.51 3hrvA1 SER 80 H 0.00 0.10 0.06 -0.55 8.46 8.08 3hrvA1 SER 80 HA 0.00 0.22 0.65 -0.75 4.49 4.61 3hrvA1 SER 80 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 3hrvA1 SER 80 HB3 0.00 0.12 0.10 -0.04 3.93 4.11 3hrvA1 ALA 81 H 0.00 0.18 0.15 -0.55 8.40 8.19 3hrvA1 ALA 81 HA 0.00 0.13 0.29 -0.75 4.34 4.00 3hrvA1 ALA 81 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3hrvA1 ASP 82 H 0.00 0.07 -0.12 -0.55 8.40 7.80 3hrvA1 ASP 82 HA -0.00 0.10 0.35 -0.75 4.63 4.33 3hrvA1 ASP 82 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.71 3hrvA1 ASP 82 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.63 3hrvA1 GLU 83 H 0.00 0.03 -0.48 -0.55 8.60 7.61 3hrvA1 GLU 83 HA 0.01 0.09 0.39 -0.75 4.29 4.03 3hrvA1 GLU 83 HB2 0.01 0.08 0.04 -0.04 2.09 2.18 3hrvA1 GLU 83 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 3hrvA1 GLU 83 HG2 0.01 0.07 -0.03 -0.04 2.34 2.34 3hrvA1 GLU 83 HG3 0.00 -0.12 -0.03 -0.04 2.34 2.16 3hrvA1 ALA 84 H 0.01 0.30 -0.42 -0.55 8.40 7.75 3hrvA1 ALA 84 HA 0.03 0.14 0.63 -0.75 4.34 4.39 3hrvA1 ALA 84 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.35 3hrvA1 LYS 85 H 0.01 0.27 -0.35 -0.55 8.42 7.79 3hrvA1 LYS 85 HA 0.02 0.04 0.42 -0.75 4.32 4.05 3hrvA1 LYS 85 HB2 -0.01 0.16 0.02 -0.04 1.87 2.00 3hrvA1 LYS 85 HB3 -0.00 -0.04 -0.22 -0.04 1.79 1.48 3hrvA1 LYS 85 HG2 0.01 -0.05 -0.19 -0.04 1.46 1.19 3hrvA1 LYS 85 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 3hrvA1 LYS 85 HD2 -0.00 -0.05 -0.14 -0.04 1.69 1.46 3hrvA1 LYS 85 HD3 0.01 0.05 -0.32 -0.04 1.68 1.38 3hrvA1 LYS 85 HE2 0.01 0.05 -0.03 -0.04 2.99 2.97 3hrvA1 LYS 85 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 3hrvA1 ASN 86 H 0.04 0.82 0.23 -0.55 8.53 9.08 3hrvA1 ASN 86 HA 0.08 0.17 0.63 -0.75 4.76 4.89 3hrvA1 ASN 86 HB2 0.11 0.09 0.01 -0.04 2.88 3.05 3hrvA1 ASN 86 HB3 0.09 -0.04 0.15 -0.04 2.79 2.94 3hrvA1 ASN 86 HD21 0.20 0.40 0.02 -0.04 7.03 7.62 3hrvA1 ASN 86 HD22 0.15 -0.05 0.05 -0.04 7.74 7.85 3hrvA1 PRO 87 HA -0.13 0.11 -0.23 -0.51 4.44 3.69 3hrvA1 PRO 87 HB2 -0.72 -0.03 0.08 -0.04 2.28 1.57 3hrvA1 PRO 87 HB3 -0.24 0.01 0.07 -0.04 2.02 1.81 3hrvA1 PRO 87 HG2 -0.21 0.05 -0.05 -0.04 2.03 1.78 3hrvA1 PRO 87 HG3 -0.12 0.16 -0.12 -0.04 2.03 1.92 3hrvA1 PRO 87 HD2 -0.24 0.04 0.18 -0.04 3.68 3.63 3hrvA1 PRO 87 HD3 -0.02 0.33 0.32 -0.04 3.65 4.24 3hrvA1 PHE 88 H -0.04 0.10 -0.35 -0.55 8.34 7.50 3hrvA1 PHE 88 HA 0.04 0.09 0.44 -0.75 4.62 4.44 3hrvA1 PHE 88 HB2 0.06 0.12 -0.12 -0.04 3.15 3.17 3hrvA1 PHE 88 HB3 0.06 0.03 0.03 -0.04 3.06 3.13 3hrvA1 PHE 88 HD2 0.06 0.03 -0.04 -0.04 7.28 7.29 3hrvA1 PHE 88 HE2 0.05 -0.00 -0.07 -0.04 7.38 7.32 3hrvA1 PHE 88 HZ -0.00 0.02 -0.16 -0.04 7.32 7.13 3hrvA1 THR 89 H 0.11 0.19 -0.14 -0.55 8.28 7.89 3hrvA1 THR 89 HA 0.09 0.28 1.02 -0.75 4.39 5.02 3hrvA1 THR 89 HB 0.07 -0.00 0.05 -0.04 4.32 4.40 3hrvA1 THR 89 HG23 0.13 -0.01 -0.20 -0.04 1.22 1.10 3hrvA1 GLY 90 H 0.03 0.56 0.13 -0.55 8.43 8.61 3hrvA1 GLY 90 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3hrvA1 GLY 90 HA3 0.02 0.11 0.53 -0.51 4.01 4.16 3hrvA1 THR 91 H 0.04 -0.02 -0.32 -0.55 8.28 7.44 3hrvA1 THR 91 HA 0.02 0.22 0.87 -0.75 4.39 4.76 3hrvA1 THR 91 HB 0.03 -0.02 0.09 -0.04 4.32 4.37 3hrvA1 THR 91 HG23 0.03 0.03 -0.11 -0.04 1.22 1.12 3hrvA1 ALA 92 H 0.03 0.09 0.11 -0.55 8.40 8.07 3hrvA1 ALA 92 HA 0.03 0.14 0.43 -0.75 4.34 4.18 3hrvA1 ALA 92 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3hrvA1 MET 93 H 0.05 0.65 0.32 -0.55 8.47 8.94 3hrvA1 MET 93 HA 0.09 -0.00 0.62 -0.75 4.52 4.48 3hrvA1 MET 93 HB2 0.08 0.01 0.05 -0.04 2.15 2.25 3hrvA1 MET 93 HB3 0.11 0.10 0.10 -0.04 2.03 2.30 3hrvA1 MET 93 HG2 0.11 -0.15 0.02 -0.04 2.63 2.57 3hrvA1 MET 93 HG3 0.07 0.07 -0.35 -0.04 2.56 2.31 3hrvA1 MET 93 HE3 0.07 0.01 -0.24 -0.04 2.10 1.89 3hrvA1 GLY 94 H 0.11 0.24 0.28 -0.55 8.43 8.51 3hrvA1 GLY 94 HA2 -0.02 0.24 0.63 -0.51 4.01 4.35 3hrvA1 GLY 94 HA3 0.03 -0.07 0.23 -0.51 4.01 3.69 3hrvA1 ILE 95 H -0.13 0.46 0.12 -0.55 8.25 8.15 3hrvA1 ILE 95 HA 0.11 0.29 1.00 -0.75 4.18 4.83 3hrvA1 ILE 95 HB -0.02 -0.04 0.10 -0.04 1.89 1.90 3hrvA1 ILE 95 HG12 0.10 0.04 -0.16 -0.04 1.49 1.43 3hrvA1 ILE 95 HG13 0.04 -0.04 -0.45 -0.04 1.21 0.72 3hrvA1 ILE 95 HG23 0.08 0.00 -0.23 -0.04 0.93 0.75 3hrvA1 ILE 95 HD13 0.02 0.00 -0.16 -0.04 0.88 0.71 3hrvA1 PHE 96 H 0.24 0.70 0.23 -0.55 8.34 8.96 3hrvA1 PHE 96 HA 0.02 0.14 0.91 -0.75 4.62 4.93 3hrvA1 PHE 96 HB2 -0.15 0.00 -0.00 -0.04 3.15 2.95 3hrvA1 PHE 96 HB3 -0.05 0.09 -0.20 -0.04 3.06 2.85 3hrvA1 PHE 96 HD2 -0.04 0.09 -0.19 -0.04 7.28 7.10 3hrvA1 PHE 96 HE2 0.05 -0.05 -0.35 -0.04 7.38 6.98 3hrvA1 PHE 96 HZ 0.06 0.05 -0.26 -0.04 7.32 7.13 3hrvA1 SER 97 H 0.15 0.15 0.20 -0.55 8.46 8.42 3hrvA1 SER 97 HA 0.17 0.25 0.92 -0.75 4.49 5.07 3hrvA1 SER 97 HB2 0.08 -0.11 0.11 -0.04 3.95 3.99 3hrvA1 SER 97 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.85 3hrvA1 PHE 98 H 0.14 0.69 0.16 -0.55 8.34 8.77 3hrvA1 PHE 98 HA 0.00 0.10 0.67 -0.75 4.62 4.64 3hrvA1 PHE 98 HB2 -0.06 0.10 0.08 -0.04 3.15 3.23 3hrvA1 PHE 98 HB3 -0.04 -0.01 -0.31 -0.04 3.06 2.66 3hrvA1 PHE 98 HD2 -0.13 0.16 -0.36 -0.04 7.28 6.91 3hrvA1 PHE 98 HE2 -0.53 0.05 -0.55 -0.04 7.38 6.31 3hrvA1 PHE 98 HZ -1.17 0.00 -0.23 -0.04 7.32 5.88 3hrvA1 PRO 99 HA -0.11 0.22 0.66 -0.51 4.44 4.70 3hrvA1 PRO 99 HB2 -0.01 -0.14 -0.28 -0.04 2.28 1.81 3hrvA1 PRO 99 HB3 0.00 0.03 -0.27 -0.04 2.02 1.73 3hrvA1 PRO 99 HG2 0.08 0.06 0.06 -0.04 2.03 2.18 3hrvA1 PRO 99 HG3 0.06 0.05 -0.04 -0.04 2.03 2.07 3hrvA1 PRO 99 HD2 0.26 0.25 0.19 -0.04 3.68 4.34 3hrvA1 PRO 99 HD3 0.10 0.07 0.12 -0.04 3.65 3.91 3hrvA1 ARG 100 H -0.09 0.74 0.15 -0.55 8.46 8.72 3hrvA1 ARG 100 HA -0.06 -0.18 0.79 -0.75 4.34 4.14 3hrvA1 ARG 100 HB2 -0.25 0.08 -0.23 -0.04 1.90 1.46 3hrvA1 ARG 100 HB3 -0.10 0.13 0.06 -0.04 1.80 1.85 3hrvA1 ARG 100 HG2 0.05 0.03 -0.28 -0.04 1.67 1.42 3hrvA1 ARG 100 HG3 0.23 -0.16 -0.08 -0.04 1.67 1.62 3hrvA1 ARG 100 HD2 -0.19 0.02 -0.09 -0.04 3.22 2.93 3hrvA1 ARG 100 HD3 -0.04 0.12 -0.03 -0.04 3.22 3.23 3hrvA1 ASN 101 H 0.01 -0.09 0.07 -0.55 8.53 7.97 3hrvA1 ASN 101 HA 0.02 0.05 0.27 -0.75 4.76 4.33 3hrvA1 ASN 101 HB2 0.03 -0.03 -0.21 -0.04 2.88 2.62 3hrvA1 ASN 101 HB3 0.01 0.20 0.20 -0.04 2.79 3.15 3hrvA1 ASN 101 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3hrvA1 ASN 101 HD22 0.01 0.04 0.04 -0.04 7.74 7.80 3hrvA1 SER 102 H 0.00 -0.05 -0.30 -0.55 8.46 7.56 3hrvA1 SER 102 HA 0.01 -0.03 0.17 -0.75 4.49 3.89 3hrvA1 SER 102 HB2 0.01 0.32 -0.22 -0.04 3.95 4.02 3hrvA1 SER 102 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 3hrvA1 ALA 103 H -0.01 0.39 -0.71 -0.55 8.40 7.52 3hrvA1 ALA 103 HA -0.00 0.09 0.65 -0.75 4.34 4.33 3hrvA1 ALA 103 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 3hrvA1 ALA 104 H 0.00 0.17 0.12 -0.55 8.40 8.15 3hrvA1 ALA 104 HA 0.00 -0.08 0.31 -0.75 4.34 3.82 3hrvA1 ALA 104 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3hrvA1 ASN 105 H 0.01 0.01 -0.23 -0.55 8.53 7.78 3hrvA1 ASN 105 HA 0.03 0.03 0.17 -0.75 4.76 4.24 3hrvA1 ASN 105 HB2 0.01 0.13 -0.10 -0.04 2.88 2.88 3hrvA1 ASN 105 HB3 0.04 0.24 0.12 -0.04 2.79 3.15 3hrvA1 ASN 105 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.84 3hrvA1 ASN 105 HD22 0.01 0.09 -0.18 -0.04 7.74 7.63 3hrvA1 LYS 106 H -0.08 0.10 -0.10 -0.55 8.42 7.78 3hrvA1 LYS 106 HA 0.06 0.28 0.83 -0.75 4.32 4.74 3hrvA1 LYS 106 HB2 -0.09 -0.17 0.10 -0.04 1.87 1.66 3hrvA1 LYS 106 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.83 3hrvA1 LYS 106 HG2 -0.02 0.10 -0.37 -0.04 1.46 1.13 3hrvA1 LYS 106 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.32 3hrvA1 LYS 106 HD2 -0.01 -0.02 0.11 -0.04 1.69 1.72 3hrvA1 LYS 106 HD3 -0.01 0.18 0.07 -0.04 1.68 1.88 3hrvA1 LYS 106 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 3hrvA1 LYS 106 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.86 3hrvA1 ALA 107 H -0.19 0.31 0.03 -0.55 8.40 8.00 3hrvA1 ALA 107 HA -0.48 0.20 0.68 -0.75 4.34 3.99 3hrvA1 ALA 107 HB3 -1.10 0.01 -0.12 -0.04 1.41 0.15 3hrvA1 PHE 108 H -0.66 0.67 0.36 -0.55 8.34 8.16 3hrvA1 PHE 108 HA 0.06 0.22 0.98 -0.75 4.62 5.13 3hrvA1 PHE 108 HB2 -0.13 0.02 -0.05 -0.04 3.15 2.95 3hrvA1 PHE 108 HB3 -0.68 -0.00 -0.22 -0.04 3.06 2.12 3hrvA1 PHE 108 HD2 -0.74 0.01 -0.29 -0.04 7.28 6.22 3hrvA1 PHE 108 HE2 0.07 0.00 -0.17 -0.04 7.38 7.24 3hrvA1 PHE 108 HZ 0.10 0.06 0.01 -0.04 7.32 7.46 3hrvA1 ALA 109 H 0.22 0.66 0.29 -0.55 8.40 9.02 3hrvA1 ALA 109 HA -0.06 0.33 0.83 -0.75 4.34 4.69 3hrvA1 ALA 109 HB3 -0.31 -0.04 -0.26 -0.04 1.41 0.76 3hrvA1 ILE 110 H 0.05 0.79 0.31 -0.55 8.25 8.85 3hrvA1 ILE 110 HA 0.16 0.25 0.95 -0.75 4.18 4.78 3hrvA1 ILE 110 HB 0.10 -0.03 0.20 -0.04 1.89 2.13 3hrvA1 ILE 110 HG12 0.28 0.01 -0.09 -0.04 1.49 1.65 3hrvA1 ILE 110 HG13 0.42 -0.03 -0.04 -0.04 1.21 1.52 3hrvA1 ILE 110 HG23 0.14 0.01 -0.10 -0.04 0.93 0.93 3hrvA1 ILE 110 HD13 0.41 -0.00 -0.03 -0.04 0.88 1.21 3hrvA1 THR 111 H 0.13 0.75 0.30 -0.55 8.28 8.92 3hrvA1 THR 111 HA 0.06 0.37 1.03 -0.75 4.39 5.09 3hrvA1 THR 111 HB 0.21 -0.06 -0.12 -0.04 4.32 4.31 3hrvA1 THR 111 HG23 -0.09 0.02 -0.24 -0.04 1.22 0.86 3hrvA1 VAL 112 H 0.15 0.68 0.28 -0.55 8.24 8.80 3hrvA1 VAL 112 HA 0.17 0.12 0.92 -0.75 4.13 4.59 3hrvA1 VAL 112 HB 0.26 -0.04 0.25 -0.04 2.12 2.55 3hrvA1 VAL 112 HG13 0.26 0.00 -0.03 -0.04 0.97 1.16 3hrvA1 VAL 112 HG23 0.23 0.05 -0.12 -0.04 0.95 1.07 3hrvA1 GLY 113 H 0.14 0.16 0.05 -0.55 8.43 8.24 3hrvA1 GLY 113 HA2 0.09 0.28 0.99 -0.51 4.01 4.87 3hrvA1 GLY 113 HA3 0.10 -0.02 0.27 -0.51 4.01 3.85 3hrvA1 GLY 114 H 0.04 0.14 0.02 -0.55 8.43 8.08 3hrvA1 GLY 114 HA2 0.03 0.00 0.28 -0.51 4.01 3.82 3hrvA1 GLY 114 HA3 0.07 0.09 0.39 -0.51 4.01 4.05 3hrvA1 LEU 115 H 0.05 0.48 -0.10 -0.55 8.37 8.26 3hrvA1 LEU 115 HA -0.08 0.10 0.66 -0.75 4.35 4.27 3hrvA1 LEU 115 HB2 0.07 0.00 0.04 -0.04 1.64 1.71 3hrvA1 LEU 115 HB3 -0.12 -0.06 -0.09 -0.04 1.64 1.33 3hrvA1 LEU 115 HG -0.02 0.06 -0.31 -0.04 1.64 1.33 3hrvA1 LEU 115 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 3hrvA1 LEU 115 HD23 -0.58 -0.02 -0.19 -0.04 0.89 0.06 3hrvA1 THR 116 H -0.01 0.10 0.20 -0.55 8.28 8.03 3hrvA1 THR 116 HA 0.12 0.16 0.57 -0.75 4.39 4.48 3hrvA1 THR 116 HB 0.06 -0.00 0.20 -0.04 4.32 4.54 3hrvA1 THR 116 HG23 0.05 0.06 0.09 -0.04 1.22 1.38 3hrvA1 GLN 117 H 0.16 0.19 0.17 -0.55 8.47 8.44 3hrvA1 GLN 117 HA -0.31 0.19 0.36 -0.75 4.36 3.84 3hrvA1 GLN 117 HB2 0.19 0.03 0.12 -0.04 2.15 2.45 3hrvA1 GLN 117 HB3 0.03 -0.08 0.10 -0.04 2.02 2.03 3hrvA1 GLN 117 HG2 -0.12 -0.05 -0.13 -0.04 2.40 2.06 3hrvA1 GLN 117 HG3 -0.33 0.30 0.06 -0.04 2.39 2.37 3hrvA1 GLN 117 HE21 0.05 -0.12 0.07 -0.04 6.97 6.93 3hrvA1 GLN 117 HE22 0.03 0.41 0.08 -0.04 7.69 8.17 3hrvA1 ALA 118 H 0.03 0.06 -0.13 -0.55 8.40 7.81 3hrvA1 ALA 118 HA 0.01 0.17 0.40 -0.75 4.34 4.17 3hrvA1 ALA 118 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3hrvA1 GLN 119 H 0.02 0.03 -0.28 -0.55 8.47 7.69 3hrvA1 GLN 119 HA -0.11 0.06 0.42 -0.75 4.36 3.98 3hrvA1 GLN 119 HB2 -0.18 -0.02 0.11 -0.04 2.15 2.02 3hrvA1 GLN 119 HB3 -0.58 0.06 0.01 -0.04 2.02 1.47 3hrvA1 GLN 119 HG2 0.20 0.04 0.01 -0.04 2.40 2.60 3hrvA1 GLN 119 HG3 0.10 -0.09 0.05 -0.04 2.39 2.41 3hrvA1 GLN 119 HE21 0.31 0.11 0.05 -0.04 6.97 7.40 3hrvA1 GLN 119 HE22 0.34 -0.03 0.01 -0.04 7.69 7.98 3hrvA1 CYS 120 H -0.12 0.50 -0.32 -0.55 8.50 8.01 3hrvA1 CYS 120 HA -0.12 0.00 0.34 -0.75 4.58 4.05 3hrvA1 CYS 120 HB2 -0.20 -0.01 -0.03 -0.04 2.97 2.69 3hrvA1 CYS 120 HB3 -0.39 0.20 0.11 -0.04 2.97 2.85 3hrvA1 LYS 121 H -0.14 0.54 -0.14 -0.55 8.42 8.13 3hrvA1 LYS 121 HA -0.10 0.04 0.30 -0.75 4.32 3.82 3hrvA1 LYS 121 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 3hrvA1 LYS 121 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 3hrvA1 LYS 121 HG2 -0.11 0.07 -0.10 -0.04 1.46 1.28 3hrvA1 LYS 121 HG3 -0.14 0.16 0.02 -0.04 1.46 1.46 3hrvA1 LYS 121 HD2 -0.04 -0.15 -0.04 -0.04 1.69 1.42 3hrvA1 LYS 121 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 3hrvA1 LYS 121 HE2 -0.08 0.41 -0.03 -0.04 2.99 3.25 3hrvA1 LYS 121 HE3 -0.08 -0.12 -0.08 -0.04 2.99 2.67 3hrvA1 THR 122 H -0.08 0.49 -0.19 -0.55 8.28 7.94 3hrvA1 THR 122 HA -0.05 0.04 0.36 -0.75 4.39 3.99 3hrvA1 THR 122 HB -0.37 0.04 0.09 -0.04 4.32 4.03 3hrvA1 THR 122 HG23 -0.26 -0.03 -0.24 -0.04 1.22 0.65 3hrvA1 LEU 123 H -0.10 0.69 -0.13 -0.55 8.37 8.28 3hrvA1 LEU 123 HA 0.00 0.02 0.41 -0.75 4.35 4.04 3hrvA1 LEU 123 HB2 -0.07 -0.02 0.09 -0.04 1.64 1.61 3hrvA1 LEU 123 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 3hrvA1 LEU 123 HG 0.17 0.00 -0.25 -0.04 1.64 1.52 3hrvA1 LEU 123 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3hrvA1 LEU 123 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3hrvA1 VAL 124 H 0.03 0.64 -0.09 -0.55 8.24 8.27 3hrvA1 VAL 124 HA 0.31 0.00 0.36 -0.75 4.13 4.05 3hrvA1 VAL 124 HB -0.01 0.14 0.10 -0.04 2.12 2.30 3hrvA1 VAL 124 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.76 3hrvA1 VAL 124 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 3hrvA1 THR 125 H 0.01 0.50 -0.25 -0.55 8.28 7.99 3hrvA1 THR 125 HA 0.04 0.06 0.52 -0.75 4.39 4.25 3hrvA1 THR 125 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 3hrvA1 THR 125 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 3hrvA1 SER 126 H 0.03 0.33 -0.36 -0.55 8.46 7.91 3hrvA1 SER 126 HA 0.02 0.13 0.82 -0.75 4.49 4.70 3hrvA1 SER 126 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 3hrvA1 SER 126 HB3 0.00 0.10 0.18 -0.04 3.93 4.17 3hrvA1 VAL 127 H 0.05 0.39 0.02 -0.55 8.24 8.15 3hrvA1 VAL 127 HA 0.02 0.22 0.99 -0.75 4.13 4.62 3hrvA1 VAL 127 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 3hrvA1 VAL 127 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 3hrvA1 VAL 127 HG23 -0.37 0.10 -0.13 -0.04 0.95 0.50 3hrvA1 GLY 128 H 0.12 0.33 0.01 -0.55 8.43 8.35 3hrvA1 GLY 128 HA2 0.35 0.00 0.37 -0.51 4.01 4.23 3hrvA1 GLY 128 HA3 0.16 0.15 0.36 -0.51 4.01 4.17 3hrvA1 ASP 129 H 0.08 0.11 -0.36 -0.55 8.40 7.68 3hrvA1 ASP 129 HA 0.06 0.10 0.33 -0.75 4.63 4.37 3hrvA1 ASP 129 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 3hrvA1 ASP 129 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 3hrvA1 MET 130 H 0.06 0.55 -0.30 -0.55 8.47 8.23 3hrvA1 MET 130 HA -0.12 0.04 0.53 -0.75 4.52 4.21 3hrvA1 MET 130 HB2 -0.25 0.13 0.08 -0.04 2.15 2.08 3hrvA1 MET 130 HB3 -0.44 -0.06 0.10 -0.04 2.03 1.60 3hrvA1 MET 130 HG2 -0.09 -0.03 -0.01 -0.04 2.63 2.46 3hrvA1 MET 130 HG3 -0.04 -0.04 -0.02 -0.04 2.56 2.42 3hrvA1 MET 130 HE3 -0.06 0.03 -0.01 -0.04 2.10 2.02 3hrvA1 PHE 131 H 0.20 0.49 -0.35 -0.55 8.34 8.12 3hrvA1 PHE 131 HA 0.12 0.21 1.05 -0.75 4.62 5.25 3hrvA1 PHE 131 HB2 0.26 -0.00 0.06 -0.04 3.15 3.42 3hrvA1 PHE 131 HB3 0.22 0.08 0.06 -0.04 3.06 3.38 3hrvA1 PHE 131 HD2 0.07 0.10 -0.28 -0.04 7.28 7.13 3hrvA1 PHE 131 HE2 -0.05 -0.04 -0.12 -0.04 7.38 7.14 3hrvA1 PHE 131 HZ 0.03 0.04 -0.08 -0.04 7.32 7.27 3hrvA1 PRO 132 HA 0.10 0.10 0.56 -0.51 4.44 4.68 3hrvA1 PRO 132 HB2 0.10 -0.06 0.05 -0.04 2.28 2.33 3hrvA1 PRO 132 HB3 0.11 0.04 0.05 -0.04 2.02 2.18 3hrvA1 PRO 132 HG2 0.47 -0.01 0.15 -0.04 2.03 2.60 3hrvA1 PRO 132 HG3 0.24 -0.03 0.11 -0.04 2.03 2.31 3hrvA1 PRO 132 HD2 0.23 0.18 0.39 -0.04 3.68 4.43 3hrvA1 PRO 132 HD3 0.11 0.18 0.04 -0.04 3.65 3.94 3hrvA1 PHE 133 H 0.39 0.39 -0.10 -0.55 8.34 8.47 3hrvA1 PHE 133 HA -0.07 0.42 0.99 -0.75 4.62 5.21 3hrvA1 PHE 133 HB2 -0.19 -0.03 -0.12 -0.04 3.15 2.77 3hrvA1 PHE 133 HB3 0.26 -0.09 0.08 -0.04 3.06 3.27 3hrvA1 PHE 133 HD2 -0.11 -0.04 -0.09 -0.04 7.28 7.00 3hrvA1 PHE 133 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.01 3hrvA1 PHE 133 HZ -0.02 0.31 -0.10 -0.04 7.32 7.46 3hrvA1 ILE 134 H -0.59 0.56 0.30 -0.55 8.25 7.98 3hrvA1 ILE 134 HA -0.37 0.34 0.98 -0.75 4.18 4.38 3hrvA1 ILE 134 HB -0.22 -0.13 0.03 -0.04 1.89 1.53 3hrvA1 ILE 134 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 3hrvA1 ILE 134 HG13 0.02 -0.00 -0.62 -0.04 1.21 0.56 3hrvA1 ILE 134 HG23 -0.36 -0.01 -0.17 -0.04 0.93 0.35 3hrvA1 ILE 134 HD13 0.09 0.01 -0.03 -0.04 0.88 0.91 3hrvA1 ASN 135 H -0.40 0.55 0.24 -0.55 8.53 8.37 3hrvA1 ASN 135 HA -0.27 0.24 0.75 -0.75 4.76 4.73 3hrvA1 ASN 135 HB2 -0.35 0.03 -0.15 -0.04 2.88 2.37 3hrvA1 ASN 135 HB3 -0.10 -0.08 0.09 -0.04 2.79 2.65 3hrvA1 ASN 135 HD21 0.13 0.04 -0.10 -0.04 7.03 7.06 3hrvA1 ASN 135 HD22 0.15 0.23 -0.03 -0.04 7.74 8.06 3hrvA1 VAL 136 H -0.12 0.69 0.15 -0.55 8.24 8.41 3hrvA1 VAL 136 HA -0.04 0.15 0.95 -0.75 4.13 4.43 3hrvA1 VAL 136 HB -0.09 -0.00 0.13 -0.04 2.12 2.12 3hrvA1 VAL 136 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 3hrvA1 VAL 136 HG23 -0.17 -0.01 -0.11 -0.04 0.95 0.62 3hrvA1 LYS 137 H 0.00 0.67 0.39 -0.55 8.42 8.92 3hrvA1 LYS 137 HA -0.10 0.11 1.01 -0.75 4.32 4.58 3hrvA1 LYS 137 HB2 -0.47 -0.03 -0.21 -0.04 1.87 1.12 3hrvA1 LYS 137 HB3 -0.71 0.05 -0.01 -0.04 1.79 1.08 3hrvA1 LYS 137 HG2 -0.37 0.13 -0.39 -0.04 1.46 0.79 3hrvA1 LYS 137 HG3 -0.32 -0.05 -0.01 -0.04 1.46 1.04 3hrvA1 LYS 137 HD2 -1.10 -0.01 -0.17 -0.04 1.69 0.37 3hrvA1 LYS 137 HD3 -1.25 -0.04 -0.48 -0.04 1.68 -0.14 3hrvA1 LYS 137 HE2 -0.36 -0.18 -0.06 -0.04 2.99 2.35 3hrvA1 LYS 137 HE3 -0.31 0.12 -0.23 -0.04 2.99 2.53 3hrvA1 GLU 138 H -0.14 0.13 0.15 -0.55 8.60 8.19 3hrvA1 GLU 138 HA -0.31 0.18 0.99 -0.75 4.29 4.40 3hrvA1 GLU 138 HB2 -0.15 -0.08 0.24 -0.04 2.09 2.07 3hrvA1 GLU 138 HB3 -0.23 0.03 0.08 -0.04 1.99 1.84 3hrvA1 GLU 138 HG2 -0.45 0.36 0.12 -0.04 2.34 2.33 3hrvA1 GLU 138 HG3 -0.08 -0.02 -0.07 -0.04 2.34 2.13 3hrvA1 GLY 139 H -0.21 0.38 0.27 -0.55 8.43 8.32 3hrvA1 GLY 139 HA2 -0.12 -0.02 0.32 -0.51 4.01 3.68 3hrvA1 GLY 139 HA3 -0.15 0.20 0.84 -0.51 4.01 4.39 3hrvA1 ALA 140 H -0.07 0.09 0.06 -0.55 8.40 7.92 3hrvA1 ALA 140 HA -0.04 0.11 0.46 -0.75 4.34 4.11 3hrvA1 ALA 140 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 3hrvA1 PHE 141 H 0.25 0.12 0.01 -0.55 8.34 8.17 3hrvA1 PHE 141 HA -0.15 0.12 0.54 -0.75 4.62 4.37 3hrvA1 PHE 141 HB2 -0.39 -0.04 0.00 -0.04 3.15 2.69 3hrvA1 PHE 141 HB3 -0.59 0.02 -0.16 -0.04 3.06 2.29 3hrvA1 PHE 141 HD2 -0.17 -0.10 -0.27 -0.04 7.28 6.70 3hrvA1 PHE 141 HE2 -0.13 0.11 -0.30 -0.04 7.38 7.01 3hrvA1 PHE 141 HZ -0.15 0.10 -0.21 -0.04 7.32 7.01 3hrvA1 ALA 142 H -0.03 0.19 0.14 -0.55 8.40 8.14 3hrvA1 ALA 142 HA 0.13 0.09 0.75 -0.75 4.34 4.56 3hrvA1 ALA 142 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3hrvA1 ALA 143 H -0.02 0.13 0.08 -0.55 8.40 8.04 3hrvA1 ALA 143 HA 0.11 0.34 0.83 -0.75 4.34 4.87 3hrvA1 ALA 143 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 3hrvA1 VAL 144 H 0.09 0.32 0.17 -0.55 8.24 8.27 3hrvA1 VAL 144 HA -0.05 0.11 0.32 -0.75 4.13 3.76 3hrvA1 VAL 144 HB 0.08 -0.06 0.14 -0.04 2.12 2.23 3hrvA1 VAL 144 HG13 0.12 0.02 0.01 -0.04 0.97 1.08 3hrvA1 VAL 144 HG23 0.18 0.02 0.15 -0.04 0.95 1.26 3hrvA1 ALA 145 H 0.03 0.07 -0.25 -0.55 8.40 7.69 3hrvA1 ALA 145 HA 0.04 0.09 0.35 -0.75 4.34 4.06 3hrvA1 ALA 145 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 3hrvA1 ASP 146 H -0.01 0.37 -0.41 -0.55 8.40 7.80 3hrvA1 ASP 146 HA 0.02 0.07 0.35 -0.75 4.63 4.32 3hrvA1 ASP 146 HB2 0.08 0.12 0.04 -0.04 2.71 2.91 3hrvA1 ASP 146 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 3hrvA1 LEU 147 H -0.06 0.46 -0.35 -0.55 8.37 7.87 3hrvA1 LEU 147 HA -0.05 0.08 0.49 -0.75 4.35 4.12 3hrvA1 LEU 147 HB2 -0.36 0.19 -0.00 -0.04 1.64 1.42 3hrvA1 LEU 147 HB3 -0.99 -0.04 -0.17 -0.04 1.64 0.40 3hrvA1 LEU 147 HG -0.57 -0.07 -0.17 -0.04 1.64 0.79 3hrvA1 LEU 147 HD13 -0.61 -0.00 -0.20 -0.04 0.93 0.07 3hrvA1 LEU 147 HD23 -1.18 -0.00 -0.19 -0.04 0.89 -0.53 3hrvA1 GLY 148 H 0.06 0.22 -0.17 -0.55 8.43 7.99 3hrvA1 GLY 148 HA2 0.10 0.03 0.24 -0.51 4.01 3.88 3hrvA1 GLY 148 HA3 0.18 0.11 0.61 -0.51 4.01 4.40 3hrvA1 ASP 149 H 0.20 0.20 0.11 -0.55 8.40 8.36 3hrvA1 ASP 149 HA 0.12 0.35 0.84 -0.75 4.63 5.19 3hrvA1 ASP 149 HB2 0.07 0.12 -0.17 -0.04 2.71 2.70 3hrvA1 ASP 149 HB3 0.08 -0.09 0.05 -0.04 2.70 2.69 3hrvA1 PHE 150 H -0.25 0.71 0.19 -0.55 8.34 8.43 3hrvA1 PHE 150 HA -0.42 0.12 0.30 -0.75 4.62 3.86 3hrvA1 PHE 150 HB2 -1.07 0.08 -0.02 -0.04 3.15 2.11 3hrvA1 PHE 150 HB3 -0.41 -0.10 0.08 -0.04 3.06 2.59 3hrvA1 PHE 150 HD2 -0.26 -0.02 -0.21 -0.04 7.28 6.76 3hrvA1 PHE 150 HE2 0.01 0.07 -0.26 -0.04 7.38 7.16 3hrvA1 PHE 150 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 3hrvA1 GLU 151 H 0.04 -0.20 -0.14 -0.55 8.60 7.75 3hrvA1 GLU 151 HA -0.07 0.28 0.96 -0.75 4.29 4.70 3hrvA1 GLU 151 HB2 0.14 0.06 -0.07 -0.04 2.09 2.17 3hrvA1 GLU 151 HB3 0.05 -0.22 0.04 -0.04 1.99 1.82 3hrvA1 GLU 151 HG2 0.02 0.01 -0.13 -0.04 2.34 2.21 3hrvA1 GLU 151 HG3 0.02 0.07 0.00 -0.04 2.34 2.39 3hrvA1 THR 152 H 0.04 -0.13 -0.08 -0.55 8.28 7.56 3hrvA1 THR 152 HA 0.02 0.35 0.95 -0.75 4.39 4.95 3hrvA1 THR 152 HB 0.02 0.09 0.08 -0.04 4.32 4.47 3hrvA1 THR 152 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3hrvA1 SER 153 H 0.09 0.35 -0.07 -0.55 8.46 8.28 3hrvA1 SER 153 HA 0.06 0.06 0.60 -0.75 4.49 4.46 3hrvA1 SER 153 HB2 0.27 0.23 0.16 -0.04 3.95 4.58 3hrvA1 SER 153 HB3 0.12 0.06 -0.04 -0.04 3.93 4.03 3hrvA1 VAL 154 H 0.02 0.16 0.14 -0.55 8.24 8.00 3hrvA1 VAL 154 HA -0.01 0.03 0.44 -0.75 4.13 3.83 3hrvA1 VAL 154 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 3hrvA1 VAL 154 HG13 -0.01 0.00 -0.37 -0.04 0.97 0.54 3hrvA1 VAL 154 HG23 0.00 0.04 -0.11 -0.04 0.95 0.84 3hrvA1 ALA 155 H -0.04 0.08 0.06 -0.55 8.40 7.95 3hrvA1 ALA 155 HA -0.09 0.33 0.37 -0.75 4.34 4.19 3hrvA1 ALA 155 HB3 -0.10 -0.03 -0.43 -0.04 1.41 0.80 3hrvA1 ASP 156 H -0.10 0.58 0.15 -0.55 8.40 8.47 3hrvA1 ASP 156 HA -0.06 0.10 0.79 -0.75 4.63 4.69 3hrvA1 ASP 156 HB2 -0.04 0.11 -0.10 -0.04 2.71 2.64 3hrvA1 ASP 156 HB3 -0.06 0.04 0.23 -0.04 2.70 2.87 3hrvA1 ALA 157 H -0.22 0.78 0.14 -0.55 8.40 8.55 3hrvA1 ALA 157 HA -0.25 0.05 0.45 -0.75 4.34 3.83 3hrvA1 ALA 157 HB3 -0.67 0.05 0.04 -0.04 1.41 0.80 3hrvA1 ALA 158 H -0.16 0.08 -0.46 -0.55 8.40 7.33 3hrvA1 ALA 158 HA 0.11 0.02 0.25 -0.75 4.34 3.97 3hrvA1 ALA 158 HB3 0.07 0.01 -0.00 -0.04 1.41 1.44 3hrvA1 THR 159 H -0.08 0.44 -0.26 -0.55 8.28 7.83 3hrvA1 THR 159 HA -0.03 0.10 0.57 -0.75 4.39 4.28 3hrvA1 THR 159 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 3hrvA1 THR 159 HG23 -0.03 -0.03 0.02 -0.04 1.22 1.14 3hrvA1 GLY 160 H -0.11 0.19 -0.34 -0.55 8.43 7.63 3hrvA1 GLY 160 HA2 -0.11 -0.04 0.21 -0.51 4.01 3.56 3hrvA1 GLY 160 HA3 -0.07 0.33 0.04 -0.51 4.01 3.81 3hrvA1 ALA 161 H -0.07 0.11 -0.52 -0.55 8.40 7.37 3hrvA1 ALA 161 HA -0.05 0.13 0.80 -0.75 4.34 4.47 3hrvA1 ALA 161 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.30 3hrvA1 GLY 162 H -0.05 0.66 0.31 -0.55 8.43 8.80 3hrvA1 GLY 162 HA2 -0.05 0.06 0.32 -0.51 4.01 3.83 3hrvA1 GLY 162 HA3 -0.05 0.06 0.51 -0.51 4.01 4.01 3hrvA1 VAL 163 H -0.08 0.13 0.14 -0.55 8.24 7.89 3hrvA1 VAL 163 HA -0.33 0.22 0.70 -0.75 4.13 3.97 3hrvA1 VAL 163 HB -0.09 0.04 0.00 -0.04 2.12 2.03 3hrvA1 VAL 163 HG13 -0.30 0.01 -0.26 -0.04 0.97 0.38 3hrvA1 VAL 163 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 3hrvA1 ILE 164 H -0.27 0.61 0.36 -0.55 8.25 8.40 3hrvA1 ILE 164 HA -0.16 0.03 0.76 -0.75 4.18 4.05 3hrvA1 ILE 164 HB -0.18 -0.11 0.14 -0.04 1.89 1.70 3hrvA1 ILE 164 HG12 -0.21 0.10 -0.08 -0.04 1.49 1.27 3hrvA1 ILE 164 HG13 -0.16 0.01 -0.22 -0.04 1.21 0.79 3hrvA1 ILE 164 HG23 -0.15 0.07 -0.39 -0.04 0.93 0.42 3hrvA1 ILE 164 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 3hrvA1 LYS 165 H -0.28 0.31 0.09 -0.55 8.42 7.98 3hrvA1 LYS 165 HA -0.10 -0.01 0.54 -0.75 4.32 4.00 3hrvA1 LYS 165 HB2 -0.09 -0.00 -0.09 -0.04 1.87 1.65 3hrvA1 LYS 165 HB3 -0.13 -0.08 -0.01 -0.04 1.79 1.53 3hrvA1 LYS 165 HG2 -0.03 0.31 -0.14 -0.04 1.46 1.56 3hrvA1 LYS 165 HG3 -0.03 -0.09 0.10 -0.04 1.46 1.41 3hrvA1 LYS 165 HD2 0.02 -0.11 -0.05 -0.04 1.69 1.52 3hrvA1 LYS 165 HD3 0.06 0.09 -0.16 -0.04 1.68 1.63 3hrvA1 LYS 165 HE2 0.06 -0.04 0.05 -0.04 2.99 3.01 3hrvA1 LYS 165 HE3 0.03 -0.11 -0.01 -0.04 2.99 2.85 3hrvA1 SER 166 H -0.08 0.29 0.25 -0.55 8.46 8.37 3hrvA1 SER 166 HA -0.07 0.27 0.61 -0.75 4.49 4.54 3hrvA1 SER 166 HB2 0.05 0.11 0.22 -0.04 3.95 4.29 3hrvA1 SER 166 HB3 -0.08 -0.02 -0.23 -0.04 3.93 3.55 3hrvA1 ILE 167 H -0.25 0.26 0.18 -0.55 8.25 7.90 3hrvA1 ILE 167 HA -0.05 0.15 0.63 -0.75 4.18 4.15 3hrvA1 ILE 167 HB -0.02 -0.01 0.13 -0.04 1.89 1.96 3hrvA1 ILE 167 HG12 -0.39 0.12 0.10 -0.04 1.49 1.28 3hrvA1 ILE 167 HG13 -0.08 0.07 -0.19 -0.04 1.21 0.97 3hrvA1 ILE 167 HG23 -0.08 0.00 0.01 -0.04 0.93 0.83 3hrvA1 ILE 167 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.87 3hrvA1 ALA 168 H -0.05 0.02 -0.30 -0.55 8.40 7.52 3hrvA1 ALA 168 HA -0.01 0.19 0.44 -0.75 4.34 4.20 3hrvA1 ALA 168 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 3hrvA1 PRO 169 HA -0.00 -0.01 0.38 -0.51 4.44 4.30 3hrvA1 PRO 169 HB2 0.00 0.01 -0.15 -0.04 2.28 2.10 3hrvA1 PRO 169 HB3 0.00 0.01 -0.37 -0.04 2.02 1.62 3hrvA1 PRO 169 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 3hrvA1 PRO 169 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 3hrvA1 PRO 169 HD2 0.00 0.07 0.28 -0.04 3.68 3.99 3hrvA1 PRO 169 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 3hrvA1 GLY 170 H -0.00 0.13 0.07 -0.55 8.43 8.08 3hrvA1 GLY 170 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 3hrvA1 GLY 170 HA3 -0.00 0.10 0.29 -0.51 4.01 3.88 3hrvA1 SER 171 H -0.01 0.48 0.07 -0.55 8.46 8.45 3hrvA1 SER 171 HA -0.02 0.23 0.71 -0.75 4.49 4.65 3hrvA1 SER 171 HB2 -0.03 0.25 0.13 -0.04 3.95 4.26 3hrvA1 SER 171 HB3 -0.04 -0.07 -0.04 -0.04 3.93 3.73 3hrvA1 ALA 172 H -0.02 0.84 0.15 -0.55 8.40 8.82 3hrvA1 ALA 172 HA 0.02 0.13 0.72 -0.75 4.34 4.46 3hrvA1 ALA 172 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 3hrvA1 ASN 173 H 0.01 0.26 -0.06 -0.55 8.53 8.19 3hrvA1 ASN 173 HA -0.07 0.15 0.46 -0.75 4.76 4.55 3hrvA1 ASN 173 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 3hrvA1 ASN 173 HB3 -0.01 0.08 0.11 -0.04 2.79 2.92 3hrvA1 ASN 173 HD21 -0.02 0.28 0.13 -0.04 7.03 7.38 3hrvA1 ASN 173 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 3hrvA1 LEU 174 H -0.08 0.46 0.33 -0.55 8.37 8.53 3hrvA1 LEU 174 HA -0.10 -0.08 0.39 -0.75 4.35 3.80 3hrvA1 LEU 174 HB2 -0.09 0.06 0.14 -0.04 1.64 1.71 3hrvA1 LEU 174 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 3hrvA1 LEU 174 HG 0.04 -0.07 -0.34 -0.04 1.64 1.22 3hrvA1 LEU 174 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3hrvA1 LEU 174 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 3hrvA1 ASN 175 H 0.74 0.13 0.16 -0.55 8.53 9.01 3hrvA1 ASN 175 HA 0.07 0.19 0.89 -0.75 4.76 5.14 3hrvA1 ASN 175 HB2 0.09 0.23 -0.03 -0.04 2.88 3.13 3hrvA1 ASN 175 HB3 -0.08 -0.09 0.19 -0.04 2.79 2.77 3hrvA1 ASN 175 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 3hrvA1 ASN 175 HD22 0.01 0.10 -0.00 -0.04 7.74 7.80 3hrvA1 LEU 176 H 0.03 0.27 0.06 -0.55 8.37 8.19 3hrvA1 LEU 176 HA 0.03 0.12 0.34 -0.75 4.35 4.08 3hrvA1 LEU 176 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 3hrvA1 LEU 176 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 3hrvA1 LEU 176 HG 0.03 0.01 0.00 -0.04 1.64 1.64 3hrvA1 LEU 176 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 3hrvA1 LEU 176 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 3hrvA1 THR 177 H -0.02 0.05 -0.47 -0.55 8.28 7.29 3hrvA1 THR 177 HA -0.02 0.18 0.60 -0.75 4.39 4.40 3hrvA1 THR 177 HB -0.03 0.02 0.10 -0.04 4.32 4.37 3hrvA1 THR 177 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 3hrvA1 ASN 178 H -0.09 0.47 -0.26 -0.55 8.53 8.10 3hrvA1 ASN 178 HA -0.13 0.12 0.74 -0.75 4.76 4.74 3hrvA1 ASN 178 HB2 -0.39 0.04 0.09 -0.04 2.88 2.57 3hrvA1 ASN 178 HB3 -0.62 0.10 0.26 -0.04 2.79 2.50 3hrvA1 ASN 178 HD21 -0.21 0.03 0.01 -0.04 7.03 6.81 3hrvA1 ASN 178 HD22 -0.42 0.07 0.02 -0.04 7.74 7.36 3hrvA1 ILE 179 H -0.05 0.25 0.12 -0.55 8.25 8.02 3hrvA1 ILE 179 HA -0.01 0.12 0.27 -0.75 4.18 3.80 3hrvA1 ILE 179 HB -0.02 0.07 0.12 -0.04 1.89 2.02 3hrvA1 ILE 179 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 3hrvA1 ILE 179 HG13 -0.00 -0.02 -0.00 -0.04 1.21 1.14 3hrvA1 ILE 179 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 3hrvA1 ILE 179 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 3hrvA1 THR 180 H -0.04 0.05 -0.28 -0.55 8.28 7.46 3hrvA1 THR 180 HA 0.02 0.09 0.33 -0.75 4.39 4.08 3hrvA1 THR 180 HB 0.04 -0.06 0.04 -0.04 4.32 4.30 3hrvA1 THR 180 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 3hrvA1 HIS 181 H 0.05 0.08 -0.21 -0.55 8.41 7.79 3hrvA1 HIS 181 HA -0.03 0.18 0.31 -0.75 4.63 4.35 3hrvA1 HIS 181 HB2 -0.02 0.29 0.15 -0.04 3.26 3.64 3hrvA1 HIS 181 HB3 -0.03 -0.06 -0.06 -0.04 3.20 3.01 3hrvA1 HIS 181 HD2 -0.02 -0.03 -0.22 -0.04 6.97 6.65 3hrvA1 HIS 181 HE1 -0.02 0.21 -0.13 -0.04 7.75 7.77 3hrvA1 VAL 182 H 0.06 0.39 -0.20 -0.55 8.24 7.94 3hrvA1 VAL 182 HA 0.02 0.02 0.33 -0.75 4.13 3.74 3hrvA1 VAL 182 HB 0.01 0.04 0.09 -0.04 2.12 2.21 3hrvA1 VAL 182 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 3hrvA1 VAL 182 HG23 0.01 0.03 -0.03 -0.04 0.95 0.93 3hrvA1 GLU 183 H 0.01 0.61 -0.01 -0.55 8.60 8.66 3hrvA1 GLU 183 HA -0.01 0.05 0.60 -0.75 4.29 4.17 3hrvA1 GLU 183 HB2 -0.00 -0.04 -0.02 -0.04 2.09 1.99 3hrvA1 GLU 183 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.95 3hrvA1 GLU 183 HG2 0.01 0.42 0.13 -0.04 2.34 2.86 3hrvA1 GLU 183 HG3 0.01 0.16 0.15 -0.04 2.34 2.62 3hrvA1 LYS 184 H 0.01 0.55 -0.14 -0.55 8.42 8.28 3hrvA1 LYS 184 HA -0.02 0.04 0.49 -0.75 4.32 4.07 3hrvA1 LYS 184 HB2 -0.00 0.09 -0.03 -0.04 1.87 1.88 3hrvA1 LYS 184 HB3 -0.02 -0.02 -0.24 -0.04 1.79 1.47 3hrvA1 LYS 184 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 3hrvA1 LYS 184 HG3 0.01 0.12 0.06 -0.04 1.46 1.61 3hrvA1 LYS 184 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 3hrvA1 LYS 184 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.52 3hrvA1 LYS 184 HE2 -0.01 0.13 -0.01 -0.04 2.99 3.06 3hrvA1 LYS 184 HE3 -0.00 -0.10 0.01 -0.04 2.99 2.86 3hrvA1 LEU 185 H -0.03 0.28 -0.39 -0.55 8.37 7.67 3hrvA1 LEU 185 HA -0.09 -0.09 0.44 -0.75 4.35 3.85 3hrvA1 LEU 185 HB2 -0.05 0.13 0.14 -0.04 1.64 1.81 3hrvA1 LEU 185 HB3 -0.06 0.08 0.09 -0.04 1.64 1.71 3hrvA1 LEU 185 HG -0.13 -0.04 -0.29 -0.04 1.64 1.14 3hrvA1 LEU 185 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 3hrvA1 LEU 185 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 3hrvA1 CYS 186 H -0.15 0.29 0.31 -0.55 8.50 8.40 3hrvA1 CYS 186 HA -0.32 0.03 0.34 -0.75 4.58 3.87 3hrvA1 CYS 186 HB2 -0.38 0.21 -0.01 -0.04 2.97 2.74 3hrvA1 CYS 186 HB3 -1.07 -0.12 0.12 -0.04 2.97 1.87 3hrvA1 THR 187 H -0.08 0.44 -0.10 -0.55 8.28 8.00 3hrvA1 THR 187 HA -0.01 -0.00 0.36 -0.75 4.39 3.99 3hrvA1 THR 187 HB -0.02 0.12 0.09 -0.04 4.32 4.47 3hrvA1 THR 187 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.17 3hrvA1 GLY 188 H 0.11 0.13 0.18 -0.55 8.43 8.30 3hrvA1 GLY 188 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 3hrvA1 GLY 188 HA3 0.16 0.21 0.98 -0.51 4.01 4.85 3hrvA1 THR 189 H -0.10 0.20 0.13 -0.55 8.28 7.96 3hrvA1 THR 189 HA -0.06 0.11 0.95 -0.75 4.39 4.64 3hrvA1 THR 189 HB -0.17 -0.00 0.09 -0.04 4.32 4.19 3hrvA1 THR 189 HG23 -0.11 0.09 -0.02 -0.04 1.22 1.13 3hrvA1 ALA 190 H -0.12 0.07 0.15 -0.55 8.40 7.95 3hrvA1 ALA 190 HA -0.87 0.10 0.36 -0.75 4.34 3.17 3hrvA1 ALA 190 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 3hrvA1 PRO 191 HA -0.07 0.19 0.38 -0.51 4.44 4.42 3hrvA1 PRO 191 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.06 3hrvA1 PRO 191 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.99 3hrvA1 PRO 191 HG2 -0.10 -0.06 0.06 -0.04 2.03 1.90 3hrvA1 PRO 191 HG3 -0.05 0.03 0.06 -0.04 2.03 2.04 3hrvA1 PRO 191 HD2 -0.13 0.13 0.31 -0.04 3.68 3.95 3hrvA1 PRO 191 HD3 -0.08 0.08 0.16 -0.04 3.65 3.78 3hrvA1 PHE 192 H 0.18 0.63 0.30 -0.55 8.34 8.90 3hrvA1 PHE 192 HA -0.07 0.31 1.14 -0.75 4.62 5.24 3hrvA1 PHE 192 HB2 -0.06 -0.09 -0.01 -0.04 3.15 2.95 3hrvA1 PHE 192 HB3 -0.07 0.05 0.00 -0.04 3.06 3.00 3hrvA1 PHE 192 HD2 -0.06 0.05 -0.25 -0.04 7.28 6.98 3hrvA1 PHE 192 HE2 -0.04 -0.03 -0.32 -0.04 7.38 6.94 3hrvA1 PHE 192 HZ -0.04 -0.03 -0.67 -0.04 7.32 6.54 3hrvA1 THR 193 H 0.05 0.80 0.37 -0.55 8.28 8.95 3hrvA1 THR 193 HA 0.10 0.23 0.98 -0.75 4.39 4.95 3hrvA1 THR 193 HB -0.04 0.18 0.07 -0.04 4.32 4.48 3hrvA1 THR 193 HG23 0.31 -0.05 -0.35 -0.04 1.22 1.08 3hrvA1 VAL 194 H 0.08 0.58 0.25 -0.55 8.24 8.61 3hrvA1 VAL 194 HA -0.07 0.29 1.14 -0.75 4.13 4.74 3hrvA1 VAL 194 HB -0.10 -0.02 0.12 -0.04 2.12 2.08 3hrvA1 VAL 194 HG13 -0.95 0.00 -0.22 -0.04 0.97 -0.24 3hrvA1 VAL 194 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.73 3hrvA1 ALA 195 H -0.22 0.74 0.30 -0.55 8.40 8.67 3hrvA1 ALA 195 HA -0.24 0.24 0.77 -0.75 4.34 4.36 3hrvA1 ALA 195 HB3 -0.70 -0.03 -0.05 -0.04 1.41 0.59 3hrvA1 PHE 196 H -0.09 0.73 0.26 -0.55 8.34 8.69 3hrvA1 PHE 196 HA -0.30 0.26 0.95 -0.75 4.62 4.78 3hrvA1 PHE 196 HB2 -0.94 -0.03 0.23 -0.04 3.15 2.36 3hrvA1 PHE 196 HB3 -2.72 0.07 0.03 -0.04 3.06 0.39 3hrvA1 PHE 196 HD2 -0.23 0.13 -0.02 -0.04 7.28 7.12 3hrvA1 PHE 196 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.21 3hrvA1 PHE 196 HZ -0.04 -0.07 -0.23 -0.04 7.32 6.94 3hrvA1 GLY 197 H 0.27 0.72 0.26 -0.55 8.43 9.14 3hrvA1 GLY 197 HA2 -0.08 0.26 1.25 -0.51 4.01 4.93 3hrvA1 GLY 197 HA3 0.28 -0.05 0.31 -0.51 4.01 4.04 3hrvA1 ASN 198 H -0.75 0.62 0.43 -0.55 8.53 8.28 3hrvA1 ASN 198 HA 0.14 0.10 0.70 -0.75 4.76 4.94 3hrvA1 ASN 198 HB2 0.02 0.06 -0.16 -0.04 2.88 2.76 3hrvA1 ASN 198 HB3 -0.27 0.02 -0.02 -0.04 2.79 2.48 3hrvA1 ASN 198 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 3hrvA1 ASN 198 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 3hrvA1 SER 199 H -0.14 0.13 0.09 -0.55 8.46 8.00 3hrvA1 SER 199 HA -0.22 0.16 0.56 -0.75 4.49 4.24 3hrvA1 SER 199 HB2 -1.52 -0.04 -0.16 -0.04 3.95 2.19 3hrvA1 SER 199 HB3 -0.58 -0.03 0.01 -0.04 3.93 3.30