============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 54.419 50.003 38.016 -99.200 -91.000 TRP 23 1.040 61.135 46.217 22.243 -99.200 -91.000 TRP6 23 1.020 58.834 46.464 21.743 -99.200 -91.000 PHE 31 1.000 66.511 43.214 27.916 -99.200 -91.000 TYR 34 0.840 61.483 34.157 33.473 -99.200 -91.000 HIS 53 0.900 76.246 41.017 31.246 -99.200 -91.000 PHE 66 1.000 54.479 42.102 20.475 -99.200 -91.000 TRP 77 1.040 44.476 42.851 21.101 -99.200 -91.000 TRP6 77 1.020 43.597 41.680 22.955 -99.200 -91.000 TYR 83 0.840 50.309 55.783 27.083 -99.200 -91.000 PHE 84 1.000 54.081 52.774 34.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw8B1 SER 25 HA -0.47 0.03 0.19 -0.75 4.49 3.48 1aw8B1 SER 25 HB2 -0.09 -0.10 -0.11 -0.04 3.95 3.61 1aw8B1 SER 25 HB3 -0.20 -0.01 -0.08 -0.04 3.93 3.60 1aw8B1 CYS 26 H -0.23 0.34 0.05 -0.55 8.50 8.11 1aw8B1 CYS 26 HA -0.05 0.56 0.66 -0.75 4.58 5.00 1aw8B1 CYS 26 HB2 -0.02 0.03 -0.09 -0.04 2.97 2.84 1aw8B1 CYS 26 HB3 -0.09 -0.04 0.05 -0.04 2.97 2.85 1aw8B1 ALA 27 H -0.05 0.35 0.08 -0.55 8.40 8.23 1aw8B1 ALA 27 HA -0.05 0.13 0.56 -0.75 4.34 4.22 1aw8B1 ALA 27 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.21 1aw8B1 ILE 28 H -0.05 0.61 0.21 -0.55 8.25 8.47 1aw8B1 ILE 28 HA -0.05 0.37 0.89 -0.75 4.18 4.63 1aw8B1 ILE 28 HB -0.01 0.01 0.00 -0.04 1.89 1.84 1aw8B1 ILE 28 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.28 1aw8B1 ILE 28 HG13 -0.04 -0.04 -0.80 -0.04 1.21 0.29 1aw8B1 ILE 28 HG23 0.09 0.03 -0.16 -0.04 0.93 0.85 1aw8B1 ILE 28 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 1aw8B1 ASP 29 H -0.26 0.56 0.14 -0.55 8.40 8.28 1aw8B1 ASP 29 HA -0.23 0.10 0.33 -0.75 4.63 4.07 1aw8B1 ASP 29 HB2 -0.61 -0.04 0.16 -0.04 2.71 2.17 1aw8B1 ASP 29 HB3 -1.62 0.09 0.15 -0.04 2.70 1.28 1aw8B1 GLN 30 H -0.11 0.57 0.22 -0.55 8.47 8.61 1aw8B1 GLN 30 HA -0.02 0.11 0.41 -0.75 4.36 4.11 1aw8B1 GLN 30 HB2 -0.04 0.13 0.19 -0.04 2.15 2.40 1aw8B1 GLN 30 HB3 -0.04 -0.13 0.14 -0.04 2.02 1.95 1aw8B1 GLN 30 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 1aw8B1 GLN 30 HG3 -0.00 -0.00 -0.06 -0.04 2.39 2.28 1aw8B1 GLN 30 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1aw8B1 GLN 30 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1aw8B1 ASP 31 H -0.10 -0.05 -0.26 -0.55 8.40 7.44 1aw8B1 ASP 31 HA 0.05 0.13 0.49 -0.75 4.63 4.55 1aw8B1 ASP 31 HB2 -0.01 -0.10 0.08 -0.04 2.71 2.65 1aw8B1 ASP 31 HB3 0.16 0.12 -0.01 -0.04 2.70 2.93 1aw8B1 PHE 32 H 0.02 0.27 -0.16 -0.55 8.34 7.92 1aw8B1 PHE 32 HA 0.14 0.07 0.42 -0.75 4.62 4.50 1aw8B1 PHE 32 HB2 0.00 0.11 0.03 -0.04 3.15 3.26 1aw8B1 PHE 32 HB3 0.06 0.04 -0.04 -0.04 3.06 3.07 1aw8B1 PHE 32 HD2 -0.01 -0.03 -0.12 -0.04 7.28 7.08 1aw8B1 PHE 32 HE2 0.00 0.07 -0.05 -0.04 7.38 7.36 1aw8B1 PHE 32 HZ 0.08 0.25 0.10 -0.04 7.32 7.71 1aw8B1 LEU 33 H 0.11 0.30 -0.23 -0.55 8.37 8.00 1aw8B1 LEU 33 HA 0.07 0.01 0.30 -0.75 4.35 3.98 1aw8B1 LEU 33 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1aw8B1 LEU 33 HB3 0.03 0.35 -0.02 -0.04 1.64 1.95 1aw8B1 LEU 33 HG 0.02 0.02 -0.22 -0.04 1.64 1.43 1aw8B1 LEU 33 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 1aw8B1 LEU 33 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.67 1aw8B1 ASP 34 H 0.07 0.40 -0.26 -0.55 8.40 8.06 1aw8B1 ASP 34 HA 0.03 0.05 0.35 -0.75 4.63 4.31 1aw8B1 ASP 34 HB2 0.06 0.07 0.21 -0.04 2.71 3.01 1aw8B1 ASP 34 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 1aw8B1 ALA 35 H 0.09 0.41 -0.16 -0.55 8.40 8.19 1aw8B1 ALA 35 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1aw8B1 ALA 35 HB3 0.03 0.00 0.06 -0.04 1.41 1.47 1aw8B1 ALA 36 H 0.05 0.37 -0.25 -0.55 8.40 8.03 1aw8B1 ALA 36 HA -0.02 0.20 0.66 -0.75 4.34 4.43 1aw8B1 ALA 36 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1aw8B1 GLY 37 H 0.03 0.28 -0.38 -0.55 8.43 7.81 1aw8B1 GLY 37 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1aw8B1 GLY 37 HA3 0.05 0.02 0.44 -0.51 4.01 4.01 1aw8B1 ILE 38 H 0.03 0.29 -0.17 -0.55 8.25 7.84 1aw8B1 ILE 38 HA 0.02 0.08 0.50 -0.75 4.18 4.02 1aw8B1 ILE 38 HB 0.01 -0.09 0.01 -0.04 1.89 1.78 1aw8B1 ILE 38 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 1aw8B1 ILE 38 HG13 -0.01 0.10 -0.22 -0.04 1.21 1.04 1aw8B1 ILE 38 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 1aw8B1 ILE 38 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 1aw8B1 LEU 39 H 0.02 0.13 0.13 -0.55 8.37 8.11 1aw8B1 LEU 39 HA 0.02 0.14 0.70 -0.75 4.35 4.46 1aw8B1 LEU 39 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 1aw8B1 LEU 39 HB3 0.02 0.02 0.05 -0.04 1.64 1.70 1aw8B1 LEU 39 HG 0.02 0.08 -0.00 -0.04 1.64 1.70 1aw8B1 LEU 39 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1aw8B1 LEU 39 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1aw8B1 GLU 40 H 0.02 0.12 0.12 -0.55 8.60 8.32 1aw8B1 GLU 40 HA 0.04 0.07 0.30 -0.75 4.29 3.95 1aw8B1 GLU 40 HB2 0.02 -0.02 0.09 -0.04 2.09 2.13 1aw8B1 GLU 40 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1aw8B1 GLU 40 HG2 0.06 0.11 -0.01 -0.04 2.34 2.46 1aw8B1 GLU 40 HG3 0.04 -0.10 0.09 -0.04 2.34 2.34 1aw8B1 ASN 41 H 0.13 0.82 0.32 -0.55 8.53 9.25 1aw8B1 ASN 41 HA 0.23 0.03 0.33 -0.75 4.76 4.60 1aw8B1 ASN 41 HB2 0.02 0.26 0.22 -0.04 2.88 3.34 1aw8B1 ASN 41 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.84 1aw8B1 ASN 41 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 1aw8B1 ASN 41 HD22 0.02 0.09 -0.14 -0.04 7.74 7.67 1aw8B1 GLU 42 H 0.07 0.32 -0.43 -0.55 8.60 8.01 1aw8B1 GLU 42 HA 0.03 0.07 0.56 -0.75 4.29 4.21 1aw8B1 GLU 42 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 1aw8B1 GLU 42 HB3 0.03 0.06 0.09 -0.04 1.99 2.12 1aw8B1 GLU 42 HG2 0.03 0.26 -0.01 -0.04 2.34 2.57 1aw8B1 GLU 42 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1aw8B1 ALA 43 H 0.04 0.10 0.23 -0.55 8.40 8.22 1aw8B1 ALA 43 HA 0.10 0.21 0.76 -0.75 4.34 4.65 1aw8B1 ALA 43 HB3 0.05 -0.00 0.15 -0.04 1.41 1.56 1aw8B1 ILE 44 H 0.02 0.51 0.24 -0.55 8.25 8.47 1aw8B1 ILE 44 HA -0.04 0.27 0.97 -0.75 4.18 4.62 1aw8B1 ILE 44 HB -0.16 0.04 -0.11 -0.04 1.89 1.62 1aw8B1 ILE 44 HG12 -0.03 -0.06 -0.33 -0.04 1.49 1.02 1aw8B1 ILE 44 HG13 -0.12 -0.08 -0.33 -0.04 1.21 0.64 1aw8B1 ILE 44 HG23 -0.05 0.02 -0.33 -0.04 0.93 0.52 1aw8B1 ILE 44 HD13 -0.11 0.00 -0.29 -0.04 0.88 0.45 1aw8B1 ASP 45 H -0.23 0.76 0.37 -0.55 8.40 8.76 1aw8B1 ASP 45 HA -0.22 0.20 1.03 -0.75 4.63 4.88 1aw8B1 ASP 45 HB2 -0.57 -0.05 0.09 -0.04 2.71 2.14 1aw8B1 ASP 45 HB3 -0.22 0.03 -0.03 -0.04 2.70 2.44 1aw8B1 ILE 46 H -0.60 0.81 0.33 -0.55 8.25 8.24 1aw8B1 ILE 46 HA -0.57 0.30 1.08 -0.75 4.18 4.23 1aw8B1 ILE 46 HB -1.63 -0.03 0.02 -0.04 1.89 0.21 1aw8B1 ILE 46 HG12 -0.34 0.03 -0.21 -0.04 1.49 0.92 1aw8B1 ILE 46 HG13 -0.47 -0.04 -0.47 -0.04 1.21 0.19 1aw8B1 ILE 46 HG23 -0.20 -0.01 -0.26 -0.04 0.93 0.41 1aw8B1 ILE 46 HD13 -0.17 -0.01 -0.22 -0.04 0.88 0.44 1aw8B1 TRP 47 H -0.23 0.72 0.30 -0.55 7.97 8.21 1aw8B1 TRP 47 HA -0.01 0.25 1.00 -0.75 4.62 5.10 1aw8B1 TRP 47 HB2 -0.00 -0.06 0.16 -0.04 3.23 3.29 1aw8B1 TRP 47 HB3 0.01 0.06 -0.01 -0.04 3.23 3.25 1aw8B1 TRP 47 HD1 -0.02 0.07 -0.15 -0.04 7.22 7.09 1aw8B1 TRP 47 HE1 0.01 -0.00 -0.14 -0.04 10.20 10.02 1aw8B1 TRP 47 HE3 0.03 -0.03 -0.07 -0.04 7.59 7.48 1aw8B1 TRP 47 HZ2 0.18 -0.01 -0.10 -0.04 7.44 7.47 1aw8B1 TRP 47 HZ3 0.06 0.01 -0.09 -0.04 7.13 7.08 1aw8B1 TRP 47 HH2 0.38 0.01 -0.09 -0.04 7.19 7.45 1aw8B1 ASN 48 H 0.23 0.87 0.20 -0.55 8.53 9.29 1aw8B1 ASN 48 HA 0.12 0.07 0.80 -0.75 4.76 5.00 1aw8B1 ASN 48 HB2 0.22 0.15 0.10 -0.04 2.88 3.31 1aw8B1 ASN 48 HB3 0.15 -0.19 0.25 -0.04 2.79 2.95 1aw8B1 ASN 48 HD21 0.08 -0.10 0.10 -0.04 7.03 7.07 1aw8B1 ASN 48 HD22 0.15 0.33 0.14 -0.04 7.74 8.31 1aw8B1 VAL 49 H 0.09 0.50 0.39 -0.55 8.24 8.68 1aw8B1 VAL 49 HA 0.08 0.10 0.40 -0.75 4.13 3.95 1aw8B1 VAL 49 HB 0.06 -0.01 0.07 -0.04 2.12 2.20 1aw8B1 VAL 49 HG13 0.05 0.00 -0.03 -0.04 0.97 0.95 1aw8B1 VAL 49 HG23 0.10 0.01 -0.08 -0.04 0.95 0.93 1aw8B1 THR 50 H 0.06 0.16 0.03 -0.55 8.28 7.99 1aw8B1 THR 50 HA 0.04 0.14 0.46 -0.75 4.39 4.27 1aw8B1 THR 50 HB 0.05 -0.07 0.18 -0.04 4.32 4.44 1aw8B1 THR 50 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1aw8B1 ASN 51 H 0.07 -0.01 -0.03 -0.55 8.53 8.01 1aw8B1 ASN 51 HA 0.04 0.29 0.92 -0.75 4.76 5.25 1aw8B1 ASN 51 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1aw8B1 ASN 51 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.75 1aw8B1 ASN 51 HD21 0.06 0.44 0.01 -0.04 7.03 7.50 1aw8B1 ASN 51 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.64 1aw8B1 GLY 52 H 0.08 0.34 -0.18 -0.55 8.43 8.12 1aw8B1 GLY 52 HA2 0.06 0.09 0.32 -0.51 4.01 3.97 1aw8B1 GLY 52 HA3 0.05 0.08 0.49 -0.51 4.01 4.12 1aw8B1 LYS 53 H 0.11 -0.04 -0.23 -0.55 8.42 7.71 1aw8B1 LYS 53 HA 0.12 0.11 0.56 -0.75 4.32 4.36 1aw8B1 LYS 53 HB2 0.17 0.01 0.12 -0.04 1.87 2.13 1aw8B1 LYS 53 HB3 0.18 0.00 0.00 -0.04 1.79 1.94 1aw8B1 LYS 53 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1aw8B1 LYS 53 HG3 0.07 0.02 -0.06 -0.04 1.46 1.45 1aw8B1 LYS 53 HD2 0.05 0.15 0.09 -0.04 1.69 1.93 1aw8B1 LYS 53 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 1aw8B1 LYS 53 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1aw8B1 LYS 53 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1aw8B1 ARG 54 H 0.20 0.23 0.21 -0.55 8.46 8.55 1aw8B1 ARG 54 HA 0.36 0.29 1.07 -0.75 4.34 5.30 1aw8B1 ARG 54 HB2 0.16 -0.03 0.15 -0.04 1.90 2.14 1aw8B1 ARG 54 HB3 0.35 -0.01 0.03 -0.04 1.80 2.14 1aw8B1 ARG 54 HG2 0.15 -0.02 -0.15 -0.04 1.67 1.61 1aw8B1 ARG 54 HG3 0.11 0.13 -0.28 -0.04 1.67 1.58 1aw8B1 ARG 54 HD2 -0.08 0.04 -0.03 -0.04 3.22 3.11 1aw8B1 ARG 54 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1aw8B1 PHE 55 H -0.05 0.60 0.33 -0.55 8.34 8.67 1aw8B1 PHE 55 HA 0.09 0.16 0.78 -0.75 4.62 4.89 1aw8B1 PHE 55 HB2 0.04 0.01 0.11 -0.04 3.15 3.28 1aw8B1 PHE 55 HB3 0.06 0.05 -0.12 -0.04 3.06 3.01 1aw8B1 PHE 55 HD2 0.04 -0.00 -0.29 -0.04 7.28 6.99 1aw8B1 PHE 55 HE2 0.01 0.01 -0.21 -0.04 7.38 7.15 1aw8B1 PHE 55 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 1aw8B1 SER 56 H 0.22 0.23 0.22 -0.55 8.46 8.58 1aw8B1 SER 56 HA -0.06 0.28 1.12 -0.75 4.49 5.07 1aw8B1 SER 56 HB2 0.08 -0.03 0.09 -0.04 3.95 4.04 1aw8B1 SER 56 HB3 0.05 0.07 0.07 -0.04 3.93 4.07 1aw8B1 THR 57 H 0.00 0.61 0.27 -0.55 8.28 8.62 1aw8B1 THR 57 HA 0.16 0.09 0.57 -0.75 4.39 4.46 1aw8B1 THR 57 HB 0.20 0.07 -0.22 -0.04 4.32 4.32 1aw8B1 THR 57 HG23 0.00 0.01 -0.23 -0.04 1.22 0.96 1aw8B1 TYR 58 H -0.15 0.28 0.18 -0.55 8.29 8.05 1aw8B1 TYR 58 HA -0.01 0.21 0.84 -0.75 4.56 4.85 1aw8B1 TYR 58 HB2 0.00 0.08 -0.27 -0.04 3.06 2.84 1aw8B1 TYR 58 HB3 0.01 0.01 -0.26 -0.04 2.98 2.70 1aw8B1 TYR 58 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 1aw8B1 TYR 58 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1aw8B1 ALA 59 H 0.09 0.62 0.17 -0.55 8.40 8.74 1aw8B1 ALA 59 HA -0.09 0.24 0.84 -0.75 4.34 4.57 1aw8B1 ALA 59 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 1aw8B1 ILE 60 H -0.06 0.67 0.42 -0.55 8.25 8.72 1aw8B1 ILE 60 HA 0.03 0.08 0.80 -0.75 4.18 4.34 1aw8B1 ILE 60 HB -0.07 -0.01 -0.10 -0.04 1.89 1.66 1aw8B1 ILE 60 HG12 -0.24 0.02 -0.36 -0.04 1.49 0.87 1aw8B1 ILE 60 HG13 -0.07 -0.00 -0.11 -0.04 1.21 0.98 1aw8B1 ILE 60 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1aw8B1 ILE 60 HD13 0.20 0.03 0.00 -0.04 0.88 1.08 1aw8B1 ALA 61 H 0.00 0.15 0.16 -0.55 8.40 8.17 1aw8B1 ALA 61 HA -0.03 0.28 0.95 -0.75 4.34 4.79 1aw8B1 ALA 61 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1aw8B1 ALA 62 H -0.06 0.57 0.10 -0.55 8.40 8.47 1aw8B1 ALA 62 HA -0.05 0.18 0.68 -0.75 4.34 4.40 1aw8B1 ALA 62 HB3 -0.09 -0.02 -0.28 -0.04 1.41 0.98 1aw8B1 GLU 63 H -0.05 0.16 0.09 -0.55 8.60 8.26 1aw8B1 GLU 63 HA -0.04 0.06 0.42 -0.75 4.29 3.97 1aw8B1 GLU 63 HB2 -0.03 0.10 0.08 -0.04 2.09 2.19 1aw8B1 GLU 63 HB3 -0.03 0.04 0.12 -0.04 1.99 2.09 1aw8B1 GLU 63 HG2 -0.04 -0.06 0.10 -0.04 2.34 2.29 1aw8B1 GLU 63 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.17 1aw8B1 ARG 64 H -0.04 0.17 0.22 -0.55 8.46 8.25 1aw8B1 ARG 64 HA -0.09 -0.19 0.50 -0.75 4.34 3.80 1aw8B1 ARG 64 HB2 -0.03 0.07 0.12 -0.04 1.90 2.02 1aw8B1 ARG 64 HB3 -0.03 0.05 0.05 -0.04 1.80 1.84 1aw8B1 ARG 64 HG2 -0.03 -0.11 0.05 -0.04 1.67 1.54 1aw8B1 ARG 64 HG3 -0.03 0.01 0.14 -0.04 1.67 1.75 1aw8B1 ARG 64 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1aw8B1 ARG 64 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1aw8B1 GLY 65 H -0.10 0.02 0.21 -0.55 8.43 8.01 1aw8B1 GLY 65 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 1aw8B1 GLY 65 HA3 -0.03 0.17 0.48 -0.51 4.01 4.12 1aw8B1 SER 66 H -0.12 0.28 -0.37 -0.55 8.46 7.70 1aw8B1 SER 66 HA -0.05 0.18 0.46 -0.75 4.49 4.32 1aw8B1 SER 66 HB2 -0.06 0.01 0.04 -0.04 3.95 3.89 1aw8B1 SER 66 HB3 -0.07 0.05 0.01 -0.04 3.93 3.89 1aw8B1 ARG 67 H -0.28 -0.09 -0.13 -0.55 8.46 7.41 1aw8B1 ARG 67 HA -0.43 -0.04 0.25 -0.75 4.34 3.36 1aw8B1 ARG 67 HB2 0.03 0.22 -0.02 -0.04 1.90 2.09 1aw8B1 ARG 67 HB3 0.17 0.06 0.19 -0.04 1.80 2.17 1aw8B1 ARG 67 HG2 0.24 -0.06 0.02 -0.04 1.67 1.83 1aw8B1 ARG 67 HG3 0.03 0.01 -0.34 -0.04 1.67 1.32 1aw8B1 ARG 67 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.22 1aw8B1 ARG 67 HD3 0.19 0.29 0.06 -0.04 3.22 3.71 1aw8B1 ILE 68 H -0.17 -0.11 -0.34 -0.55 8.25 7.08 1aw8B1 ILE 68 HA -0.03 0.18 0.34 -0.75 4.18 3.92 1aw8B1 ILE 68 HB -0.09 -0.16 -0.09 -0.04 1.89 1.50 1aw8B1 ILE 68 HG12 -0.04 0.09 -0.10 -0.04 1.49 1.40 1aw8B1 ILE 68 HG13 -0.06 0.04 -0.20 -0.04 1.21 0.95 1aw8B1 ILE 68 HG23 -0.04 0.03 -0.33 -0.04 0.93 0.55 1aw8B1 ILE 68 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.72 1aw8B1 ILE 69 H -0.02 0.27 -0.02 -0.55 8.25 7.93 1aw8B1 ILE 69 HA -0.02 0.20 0.71 -0.75 4.18 4.32 1aw8B1 ILE 69 HB -0.01 -0.00 0.15 -0.04 1.89 1.99 1aw8B1 ILE 69 HG12 0.07 0.03 -0.45 -0.04 1.49 1.10 1aw8B1 ILE 69 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 1aw8B1 ILE 69 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1aw8B1 ILE 69 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 1aw8B1 SER 70 H -0.03 0.59 0.08 -0.55 8.46 8.55 1aw8B1 SER 70 HA -0.01 0.18 0.94 -0.75 4.49 4.85 1aw8B1 SER 70 HB2 -0.03 -0.05 -0.11 -0.04 3.95 3.72 1aw8B1 SER 70 HB3 -0.03 -0.13 0.05 -0.04 3.93 3.78 1aw8B1 VAL 71 H -0.00 0.20 0.02 -0.55 8.24 7.91 1aw8B1 VAL 71 HA 0.02 0.26 0.86 -0.75 4.13 4.52 1aw8B1 VAL 71 HB 0.03 0.03 -0.26 -0.04 2.12 1.88 1aw8B1 VAL 71 HG13 0.13 -0.01 -0.20 -0.04 0.97 0.85 1aw8B1 VAL 71 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1aw8B1 ASN 72 H -0.02 0.94 0.23 -0.55 8.53 9.13 1aw8B1 ASN 72 HA -0.03 0.16 0.92 -0.75 4.76 5.07 1aw8B1 ASN 72 HB2 -0.04 0.06 -0.12 -0.04 2.88 2.74 1aw8B1 ASN 72 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.63 1aw8B1 ASN 72 HD21 -0.04 -0.08 -0.18 -0.04 7.03 6.70 1aw8B1 ASN 72 HD22 -0.05 -0.00 -0.21 -0.04 7.74 7.44 1aw8B1 GLY 73 H -0.01 0.10 0.15 -0.55 8.43 8.12 1aw8B1 GLY 73 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1aw8B1 GLY 73 HA3 0.01 0.12 0.65 -0.51 4.01 4.29 1aw8B1 ALA 74 H 0.04 0.19 0.18 -0.55 8.40 8.26 1aw8B1 ALA 74 HA 0.19 0.07 0.32 -0.75 4.34 4.16 1aw8B1 ALA 74 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1aw8B1 ALA 75 H -0.01 0.30 -0.41 -0.55 8.40 7.73 1aw8B1 ALA 75 HA -0.33 0.03 0.31 -0.75 4.34 3.60 1aw8B1 ALA 75 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1aw8B1 ALA 76 H -0.05 0.51 -0.62 -0.55 8.40 7.70 1aw8B1 ALA 76 HA -0.08 0.08 0.33 -0.75 4.34 3.92 1aw8B1 ALA 76 HB3 -0.11 0.02 0.06 -0.04 1.41 1.33 1aw8B1 HIS 77 H 0.00 0.43 -0.63 -0.55 8.41 7.66 1aw8B1 HIS 77 HA -0.06 0.09 0.58 -0.75 4.63 4.49 1aw8B1 HIS 77 HB2 -0.11 0.17 0.06 -0.04 3.26 3.33 1aw8B1 HIS 77 HB3 -0.07 -0.05 0.07 -0.04 3.20 3.11 1aw8B1 HIS 77 HD2 -0.06 0.03 0.06 -0.04 6.97 6.96 1aw8B1 HIS 77 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 1aw8B1 CYS 78 H -0.19 0.56 -0.16 -0.55 8.50 8.16 1aw8B1 CYS 78 HA -0.07 0.19 0.89 -0.75 4.58 4.83 1aw8B1 CYS 78 HB2 -1.07 0.10 0.00 -0.04 2.97 1.96 1aw8B1 CYS 78 HB3 -0.31 -0.09 0.00 -0.04 2.97 2.53 1aw8B1 ALA 79 H -0.08 0.31 -0.07 -0.55 8.40 8.02 1aw8B1 ALA 79 HA 0.04 0.07 0.69 -0.75 4.34 4.39 1aw8B1 ALA 79 HB3 0.11 0.01 -0.15 -0.04 1.41 1.34 1aw8B1 SER 80 H 0.02 0.14 0.13 -0.55 8.46 8.21 1aw8B1 SER 80 HA -0.01 0.22 0.89 -0.75 4.49 4.83 1aw8B1 SER 80 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.86 1aw8B1 SER 80 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1aw8B1 VAL 81 H -0.01 0.15 0.15 -0.55 8.24 7.99 1aw8B1 VAL 81 HA 0.00 0.05 0.46 -0.75 4.13 3.88 1aw8B1 VAL 81 HB -0.00 0.00 0.18 -0.04 2.12 2.25 1aw8B1 VAL 81 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1aw8B1 VAL 81 HG23 -0.01 0.01 0.10 -0.04 0.95 1.02 1aw8B1 GLY 82 H 0.01 0.18 0.18 -0.55 8.43 8.25 1aw8B1 GLY 82 HA2 0.01 -0.01 0.34 -0.51 4.01 3.85 1aw8B1 GLY 82 HA3 0.01 0.19 0.80 -0.51 4.01 4.50 1aw8B1 ASP 83 H 0.02 0.53 -0.18 -0.55 8.40 8.23 1aw8B1 ASP 83 HA 0.03 -0.00 0.38 -0.75 4.63 4.28 1aw8B1 ASP 83 HB2 0.04 0.10 0.12 -0.04 2.71 2.93 1aw8B1 ASP 83 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.62 1aw8B1 ILE 84 H 0.04 0.06 0.25 -0.55 8.25 8.05 1aw8B1 ILE 84 HA 0.02 0.18 0.77 -0.75 4.18 4.39 1aw8B1 ILE 84 HB 0.04 -0.10 0.18 -0.04 1.89 1.97 1aw8B1 ILE 84 HG12 0.03 0.01 0.07 -0.04 1.49 1.56 1aw8B1 ILE 84 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 1aw8B1 ILE 84 HG23 0.04 0.02 -0.03 -0.04 0.93 0.92 1aw8B1 ILE 84 HD13 0.02 0.03 -0.04 -0.04 0.88 0.86 1aw8B1 VAL 85 H -0.00 0.27 0.19 -0.55 8.24 8.15 1aw8B1 VAL 85 HA 0.06 0.11 1.09 -0.75 4.13 4.64 1aw8B1 VAL 85 HB -0.01 0.04 -0.11 -0.04 2.12 1.99 1aw8B1 VAL 85 HG13 0.06 -0.02 -0.36 -0.04 0.97 0.62 1aw8B1 VAL 85 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 1aw8B1 ILE 86 H 0.04 0.61 0.32 -0.55 8.25 8.67 1aw8B1 ILE 86 HA -0.02 0.16 0.88 -0.75 4.18 4.44 1aw8B1 ILE 86 HB 0.30 -0.03 0.18 -0.04 1.89 2.29 1aw8B1 ILE 86 HG12 0.11 0.05 -0.01 -0.04 1.49 1.60 1aw8B1 ILE 86 HG13 0.12 -0.09 -0.30 -0.04 1.21 0.90 1aw8B1 ILE 86 HG23 0.10 0.01 -0.10 -0.04 0.93 0.90 1aw8B1 ILE 86 HD13 0.21 0.00 -0.04 -0.04 0.88 1.01 1aw8B1 ILE 87 H -0.15 0.23 0.11 -0.55 8.25 7.90 1aw8B1 ILE 87 HA -0.40 0.31 1.03 -0.75 4.18 4.37 1aw8B1 ILE 87 HB -0.15 -0.01 0.07 -0.04 1.89 1.77 1aw8B1 ILE 87 HG12 -0.20 0.03 -0.22 -0.04 1.49 1.07 1aw8B1 ILE 87 HG13 -0.15 -0.08 -0.35 -0.04 1.21 0.59 1aw8B1 ILE 87 HG23 -0.17 0.00 -0.21 -0.04 0.93 0.51 1aw8B1 ILE 87 HD13 -0.10 -0.00 -0.15 -0.04 0.88 0.58 1aw8B1 ALA 88 H -0.57 0.69 0.33 -0.55 8.40 8.31 1aw8B1 ALA 88 HA -0.26 0.22 1.00 -0.75 4.34 4.54 1aw8B1 ALA 88 HB3 -0.54 0.01 -0.05 -0.04 1.41 0.79 1aw8B1 SER 89 H -0.23 0.30 0.23 -0.55 8.46 8.21 1aw8B1 SER 89 HA 0.01 0.16 0.91 -0.75 4.49 4.82 1aw8B1 SER 89 HB2 -0.01 0.16 0.15 -0.04 3.95 4.21 1aw8B1 SER 89 HB3 -0.06 -0.07 -0.08 -0.04 3.93 3.68 1aw8B1 PHE 90 H 0.21 0.24 0.17 -0.55 8.34 8.41 1aw8B1 PHE 90 HA 0.00 0.19 0.91 -0.75 4.62 4.96 1aw8B1 PHE 90 HB2 0.01 -0.03 0.04 -0.04 3.15 3.12 1aw8B1 PHE 90 HB3 -0.00 0.06 0.01 -0.04 3.06 3.08 1aw8B1 PHE 90 HD2 0.03 -0.01 -0.14 -0.04 7.28 7.12 1aw8B1 PHE 90 HE2 0.16 -0.01 -0.11 -0.04 7.38 7.39 1aw8B1 PHE 90 HZ 0.45 -0.01 -0.08 -0.04 7.32 7.64 1aw8B1 VAL 91 H -0.03 0.24 0.17 -0.55 8.24 8.07 1aw8B1 VAL 91 HA -0.03 0.17 0.85 -0.75 4.13 4.37 1aw8B1 VAL 91 HB -0.17 0.03 0.11 -0.04 2.12 2.05 1aw8B1 VAL 91 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 1aw8B1 VAL 91 HG23 -0.45 -0.00 -0.13 -0.04 0.95 0.34 1aw8B1 THR 92 H -0.09 0.16 0.17 -0.55 8.28 7.98 1aw8B1 THR 92 HA -0.09 0.23 0.99 -0.75 4.39 4.77 1aw8B1 THR 92 HB -0.05 0.00 0.04 -0.04 4.32 4.28 1aw8B1 THR 92 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.05 1aw8B1 MET 93 H -0.09 0.34 0.19 -0.55 8.47 8.37 1aw8B1 MET 93 HA -0.08 0.10 0.47 -0.75 4.52 4.26 1aw8B1 MET 93 HB2 -0.10 -0.02 0.08 -0.04 2.15 2.07 1aw8B1 MET 93 HB3 -0.24 0.13 -0.19 -0.04 2.03 1.69 1aw8B1 MET 93 HG2 -0.21 -0.04 -0.16 -0.04 2.63 2.18 1aw8B1 MET 93 HG3 -0.09 0.05 -0.28 -0.04 2.56 2.20 1aw8B1 MET 93 HE3 -1.31 0.00 -0.23 -0.04 2.10 0.52 1aw8B1 PRO 94 HA -0.01 0.09 0.53 -0.51 4.44 4.54 1aw8B1 PRO 94 HB2 0.00 -0.12 0.04 -0.04 2.28 2.16 1aw8B1 PRO 94 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 1aw8B1 PRO 94 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1aw8B1 PRO 94 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1aw8B1 PRO 94 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 1aw8B1 PRO 94 HD3 -0.04 0.19 0.18 -0.04 3.65 3.94 1aw8B1 ASP 95 H -0.00 0.17 0.19 -0.55 8.40 8.21 1aw8B1 ASP 95 HA 0.01 0.13 0.36 -0.75 4.63 4.38 1aw8B1 ASP 95 HB2 0.01 0.04 0.18 -0.04 2.71 2.89 1aw8B1 ASP 95 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 1aw8B1 GLU 96 H 0.02 0.07 -0.13 -0.55 8.60 8.01 1aw8B1 GLU 96 HA 0.03 0.10 0.34 -0.75 4.29 4.01 1aw8B1 GLU 96 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 1aw8B1 GLU 96 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1aw8B1 GLU 96 HG2 0.03 0.04 -0.26 -0.04 2.34 2.12 1aw8B1 GLU 96 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1aw8B1 GLU 97 H 0.03 0.09 -0.28 -0.55 8.60 7.89 1aw8B1 GLU 97 HA 0.08 0.09 0.43 -0.75 4.29 4.14 1aw8B1 GLU 97 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1aw8B1 GLU 97 HB3 0.01 0.09 0.04 -0.04 1.99 2.08 1aw8B1 GLU 97 HG2 0.16 0.03 -0.10 -0.04 2.34 2.39 1aw8B1 GLU 97 HG3 0.11 -0.00 0.02 -0.04 2.34 2.42 1aw8B1 ALA 98 H 0.03 0.44 -0.22 -0.55 8.40 8.10 1aw8B1 ALA 98 HA 0.09 0.01 0.25 -0.75 4.34 3.93 1aw8B1 ALA 98 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 1aw8B1 ARG 99 H 0.07 0.37 -0.25 -0.55 8.46 8.10 1aw8B1 ARG 99 HA 0.08 0.06 0.49 -0.75 4.34 4.22 1aw8B1 ARG 99 HB2 0.05 0.09 0.11 -0.04 1.90 2.10 1aw8B1 ARG 99 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 1aw8B1 ARG 99 HG2 0.04 -0.01 0.04 -0.04 1.67 1.71 1aw8B1 ARG 99 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1aw8B1 ARG 99 HD2 0.03 0.00 0.00 -0.04 3.22 3.22 1aw8B1 ARG 99 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 1aw8B1 THR 100 H 0.12 0.35 -0.36 -0.55 8.28 7.84 1aw8B1 THR 100 HA 0.06 0.20 0.92 -0.75 4.39 4.81 1aw8B1 THR 100 HB 0.05 -0.05 0.15 -0.04 4.32 4.42 1aw8B1 THR 100 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 1aw8B1 TRP 101 H 0.28 0.26 -0.26 -0.55 7.97 7.71 1aw8B1 TRP 101 HA 0.00 -0.01 0.50 -0.75 4.62 4.36 1aw8B1 TRP 101 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.18 1aw8B1 TRP 101 HB3 0.01 0.14 0.11 -0.04 3.23 3.46 1aw8B1 TRP 101 HD1 0.01 0.00 -0.20 -0.04 7.22 6.99 1aw8B1 TRP 101 HE1 -0.03 -0.04 -0.15 -0.04 10.20 9.93 1aw8B1 TRP 101 HE3 0.00 0.00 -0.05 -0.04 7.59 7.51 1aw8B1 TRP 101 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 1aw8B1 TRP 101 HZ3 -0.00 -0.04 -0.03 -0.04 7.13 7.02 1aw8B1 TRP 101 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1aw8B1 ARG 102 H -1.11 0.15 0.15 -0.55 8.46 7.09 1aw8B1 ARG 102 HA -0.34 0.21 0.90 -0.75 4.34 4.36 1aw8B1 ARG 102 HB2 -0.25 0.03 -0.05 -0.04 1.90 1.60 1aw8B1 ARG 102 HB3 -0.42 -0.06 0.14 -0.04 1.80 1.42 1aw8B1 ARG 102 HG2 -0.23 0.18 -0.09 -0.04 1.67 1.50 1aw8B1 ARG 102 HG3 -0.15 -0.03 0.03 -0.04 1.67 1.48 1aw8B1 ARG 102 HD2 -0.11 -0.04 0.00 -0.04 3.22 3.03 1aw8B1 ARG 102 HD3 -0.14 -0.04 0.00 -0.04 3.22 2.99 1aw8B1 PRO 103 HA -0.09 0.05 0.45 -0.51 4.44 4.34 1aw8B1 PRO 103 HB2 -0.03 -0.01 -0.09 -0.04 2.28 2.10 1aw8B1 PRO 103 HB3 0.07 0.04 0.05 -0.04 2.02 2.13 1aw8B1 PRO 103 HG2 0.06 0.02 0.03 -0.04 2.03 2.10 1aw8B1 PRO 103 HG3 0.24 0.03 -0.02 -0.04 2.03 2.25 1aw8B1 PRO 103 HD2 -0.10 0.07 0.17 -0.04 3.68 3.77 1aw8B1 PRO 103 HD3 -0.14 0.29 0.17 -0.04 3.65 3.92 1aw8B1 ASN 104 H -0.01 0.17 0.15 -0.55 8.53 8.29 1aw8B1 ASN 104 HA -0.10 0.10 0.74 -0.75 4.76 4.74 1aw8B1 ASN 104 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 1aw8B1 ASN 104 HB3 -0.04 0.22 0.04 -0.04 2.79 2.97 1aw8B1 ASN 104 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.98 1aw8B1 ASN 104 HD22 0.09 0.06 0.02 -0.04 7.74 7.87 1aw8B1 VAL 105 H -0.10 0.23 0.15 -0.55 8.24 7.97 1aw8B1 VAL 105 HA -0.16 0.19 1.05 -0.75 4.13 4.46 1aw8B1 VAL 105 HB -0.14 -0.01 0.04 -0.04 2.12 1.97 1aw8B1 VAL 105 HG13 -0.63 -0.02 -0.16 -0.04 0.97 0.11 1aw8B1 VAL 105 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1aw8B1 ALA 106 H -0.24 0.24 0.16 -0.55 8.40 8.01 1aw8B1 ALA 106 HA -0.25 0.20 0.85 -0.75 4.34 4.38 1aw8B1 ALA 106 HB3 -0.20 -0.00 -0.05 -0.04 1.41 1.12 1aw8B1 TYR 107 H -0.19 0.34 0.19 -0.55 8.29 8.08 1aw8B1 TYR 107 HA -0.06 0.16 0.94 -0.75 4.56 4.85 1aw8B1 TYR 107 HB2 -0.14 -0.01 0.08 -0.04 3.06 2.95 1aw8B1 TYR 107 HB3 -0.07 0.03 0.05 -0.04 2.98 2.95 1aw8B1 TYR 107 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 1aw8B1 TYR 107 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1aw8B1 PHE 108 H 0.22 0.19 0.18 -0.55 8.34 8.38 1aw8B1 PHE 108 HA -0.04 0.39 0.99 -0.75 4.62 5.21 1aw8B1 PHE 108 HB2 -0.07 -0.01 -0.02 -0.04 3.15 3.01 1aw8B1 PHE 108 HB3 -0.09 -0.05 -0.07 -0.04 3.06 2.81 1aw8B1 PHE 108 HD2 -0.23 0.00 -0.39 -0.04 7.28 6.63 1aw8B1 PHE 108 HE2 -0.88 0.03 -0.14 -0.04 7.38 6.34 1aw8B1 PHE 108 HZ -0.63 -0.03 -0.09 -0.04 7.32 6.53 1aw8B1 GLU 109 H 0.13 0.45 0.25 -0.55 8.60 8.90 1aw8B1 GLU 109 HA 0.07 0.12 0.60 -0.75 4.29 4.33 1aw8B1 GLU 109 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 1aw8B1 GLU 109 HB3 0.03 0.10 -0.18 -0.04 1.99 1.90 1aw8B1 GLU 109 HG2 0.01 0.16 -0.13 -0.04 2.34 2.34 1aw8B1 GLU 109 HG3 0.03 -0.09 -0.29 -0.04 2.34 1.95 1aw8B1 GLY 110 H 0.04 0.15 0.15 -0.55 8.43 8.23 1aw8B1 GLY 110 HA2 0.04 0.08 0.37 -0.51 4.01 3.98 1aw8B1 GLY 110 HA3 0.04 0.00 0.38 -0.51 4.01 3.92 1aw8B1 ASP 111 H 0.05 0.13 0.15 -0.55 8.40 8.18 1aw8B1 ASP 111 HA 0.05 0.11 0.50 -0.75 4.63 4.54 1aw8B1 ASP 111 HB2 0.04 -0.02 0.13 -0.04 2.71 2.81 1aw8B1 ASP 111 HB3 0.05 -0.00 0.18 -0.04 2.70 2.89 1aw8B1 ASN 112 H 0.08 0.52 -0.33 -0.55 8.53 8.26 1aw8B1 ASN 112 HA 0.11 -0.02 0.21 -0.75 4.76 4.32 1aw8B1 ASN 112 HB2 0.17 0.14 -0.08 -0.04 2.88 3.06 1aw8B1 ASN 112 HB3 0.25 -0.10 0.21 -0.04 2.79 3.10 1aw8B1 ASN 112 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1aw8B1 ASN 112 HD22 0.13 0.36 0.06 -0.04 7.74 8.24 1aw8B1 GLU 113 H 0.13 0.65 -0.07 -0.55 8.60 8.77 1aw8B1 GLU 113 HA 0.12 0.07 0.60 -0.75 4.29 4.33 1aw8B1 GLU 113 HB2 0.07 -0.06 -0.05 -0.04 2.09 2.00 1aw8B1 GLU 113 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 1aw8B1 GLU 113 HG2 0.02 -0.06 -0.07 -0.04 2.34 2.19 1aw8B1 GLU 113 HG3 0.01 0.16 -0.22 -0.04 2.34 2.25 1aw8B1 MET 114 H 0.02 0.10 0.16 -0.55 8.47 8.21 1aw8B1 MET 114 HA -0.68 0.26 0.64 -0.75 4.52 3.99 1aw8B1 MET 114 HB2 -0.26 -0.02 0.05 -0.04 2.15 1.88 1aw8B1 MET 114 HB3 -0.10 -0.05 0.06 -0.04 2.03 1.91 1aw8B1 MET 114 HG2 -0.28 0.03 -0.04 -0.04 2.63 2.31 1aw8B1 MET 114 HG3 -0.78 0.03 0.04 -0.04 2.56 1.81 1aw8B1 MET 114 HE3 0.05 0.00 -0.06 -0.04 2.10 2.05 1aw8B1 LYS 115 H -0.32 0.52 0.21 -0.55 8.42 8.27 1aw8B1 LYS 115 HA -0.08 0.19 0.60 -0.75 4.32 4.28 1aw8B1 LYS 115 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.78 1aw8B1 LYS 115 HB3 -0.06 -0.00 0.02 -0.04 1.79 1.71 1aw8B1 LYS 115 HG2 -0.04 -0.02 -0.17 -0.04 1.46 1.18 1aw8B1 LYS 115 HG3 -0.08 0.05 -0.81 -0.04 1.46 0.58 1aw8B1 LYS 115 HD2 -0.02 -0.04 -0.32 -0.04 1.69 1.27 1aw8B1 LYS 115 HD3 -0.06 0.05 -0.45 -0.04 1.68 1.19 1aw8B1 LYS 115 HE2 -0.07 -0.01 -0.09 -0.04 2.99 2.78 1aw8B1 LYS 115 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78