============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 5 0.900 37.624 27.964 43.414 -99.200 -91.000 PHE 20 1.000 23.636 19.618 27.286 -99.200 -91.000 PHE 32 1.000 33.613 15.164 36.107 -99.200 -91.000 TRP 37 1.040 43.040 19.167 49.604 -99.200 -91.000 TRP6 37 1.020 44.503 17.373 50.047 -99.200 -91.000 PHE 44 1.000 27.433 14.686 36.047 -99.200 -91.000 TYR 45 0.840 19.584 17.438 39.287 -99.200 -91.000 TRP 54 1.040 15.768 12.696 40.813 -99.200 -91.000 TRP6 54 1.020 17.496 12.118 42.317 -99.200 -91.000 PHE 55 1.000 23.983 10.348 37.013 -99.200 -91.000 HIS 69 0.900 12.669 8.535 41.580 -99.200 -91.000 HIS 71 0.900 8.314 4.016 33.592 -99.200 -91.000 TRP 72 1.040 12.994 2.094 32.036 -99.200 -91.000 TRP6 72 1.020 13.176 4.323 31.273 -99.200 -91.000 TRP 88 1.040 44.376 18.750 38.669 -99.200 -91.000 TRP6 88 1.020 42.274 19.825 38.507 -99.200 -91.000 HIS 89 0.900 41.719 11.385 41.828 -99.200 -91.000 HIS 118 0.900 10.611 11.342 29.425 -99.200 -91.000 PHE 130 1.000 16.247 16.664 43.382 -99.200 -91.000 TRP 152 1.040 29.970 19.552 31.472 -99.200 -91.000 TRP6 152 1.020 29.964 18.084 33.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2sA1 PRO 13 HA -0.10 -0.03 0.22 -0.51 4.44 4.02 1d2sA1 PRO 13 HB2 -0.24 -0.02 0.08 -0.04 2.28 2.07 1d2sA1 PRO 13 HB3 -0.29 -0.04 -0.02 -0.04 2.02 1.64 1d2sA1 PRO 13 HG2 -0.18 -0.01 0.01 -0.04 2.03 1.81 1d2sA1 PRO 13 HG3 -0.15 -0.01 0.02 -0.04 2.03 1.85 1d2sA1 PRO 13 HD2 -0.07 -0.01 0.01 -0.04 3.68 3.57 1d2sA1 PRO 13 HD3 -0.07 -0.01 0.02 -0.04 3.65 3.54 1d2sA1 PRO 14 HA 0.01 0.04 0.56 -0.51 4.44 4.54 1d2sA1 PRO 14 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1d2sA1 PRO 14 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1d2sA1 PRO 14 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 1d2sA1 PRO 14 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1d2sA1 PRO 14 HD2 -0.05 0.04 0.20 -0.04 3.68 3.82 1d2sA1 PRO 14 HD3 -0.03 0.16 0.16 -0.04 3.65 3.90 1d2sA1 ALA 15 H 0.04 0.16 0.30 -0.55 8.40 8.36 1d2sA1 ALA 15 HA 0.07 0.29 0.96 -0.75 4.34 4.91 1d2sA1 ALA 15 HB3 0.22 0.01 -0.06 -0.04 1.41 1.53 1d2sA1 VAL 16 H 0.11 0.70 0.45 -0.55 8.24 8.96 1d2sA1 VAL 16 HA 0.05 0.21 1.02 -0.75 4.13 4.65 1d2sA1 VAL 16 HB 0.07 -0.05 -0.08 -0.04 2.12 2.02 1d2sA1 VAL 16 HG13 0.10 0.03 -0.08 -0.04 0.97 0.97 1d2sA1 VAL 16 HG23 0.08 0.06 -0.00 -0.04 0.95 1.04 1d2sA1 HIS 17 H 0.15 0.59 0.29 -0.55 8.41 8.90 1d2sA1 HIS 17 HA 0.06 0.15 0.81 -0.75 4.63 4.89 1d2sA1 HIS 17 HB2 0.04 -0.05 0.24 -0.04 3.26 3.45 1d2sA1 HIS 17 HB3 0.03 0.13 0.08 -0.04 3.20 3.40 1d2sA1 HIS 17 HD2 0.04 0.08 -0.39 -0.04 6.97 6.67 1d2sA1 HIS 17 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 1d2sA1 LEU 18 H 0.13 0.69 0.46 -0.55 8.37 9.10 1d2sA1 LEU 18 HA 0.07 0.07 0.56 -0.75 4.35 4.29 1d2sA1 LEU 18 HB2 0.08 0.00 0.15 -0.04 1.64 1.82 1d2sA1 LEU 18 HB3 0.05 0.05 0.20 -0.04 1.64 1.90 1d2sA1 LEU 18 HG 0.09 -0.02 -0.16 -0.04 1.64 1.51 1d2sA1 LEU 18 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1d2sA1 LEU 18 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1d2sA1 SER 19 H 0.11 0.15 -0.05 -0.55 8.46 8.12 1d2sA1 SER 19 HA 0.02 0.22 0.74 -0.75 4.49 4.72 1d2sA1 SER 19 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1d2sA1 SER 19 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1d2sA1 ASN 20 H -0.00 0.23 0.13 -0.55 8.53 8.35 1d2sA1 ASN 20 HA -0.04 0.21 0.84 -0.75 4.76 5.03 1d2sA1 ASN 20 HB2 -0.00 0.07 0.02 -0.04 2.88 2.93 1d2sA1 ASN 20 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1d2sA1 ASN 20 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1d2sA1 ASN 20 HD22 -0.00 0.13 0.01 -0.04 7.74 7.83 1d2sA1 GLY 21 H -0.04 0.13 0.10 -0.55 8.43 8.08 1d2sA1 GLY 21 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1d2sA1 GLY 21 HA3 -0.02 0.07 0.33 -0.51 4.01 3.87 1d2sA1 PRO 22 HA -0.01 0.17 0.57 -0.51 4.44 4.66 1d2sA1 PRO 22 HB2 -0.01 0.03 0.10 -0.04 2.28 2.35 1d2sA1 PRO 22 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1d2sA1 PRO 22 HG2 -0.02 0.02 0.03 -0.04 2.03 2.03 1d2sA1 PRO 22 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1d2sA1 PRO 22 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1d2sA1 PRO 22 HD3 -0.02 0.06 0.21 -0.04 3.65 3.86 1d2sA1 GLY 23 H -0.01 0.51 -0.16 -0.55 8.43 8.22 1d2sA1 GLY 23 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1d2sA1 GLY 23 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 1d2sA1 GLN 24 H -0.02 0.03 -0.05 -0.55 8.47 7.88 1d2sA1 GLN 24 HA -0.03 0.17 0.86 -0.75 4.36 4.60 1d2sA1 GLN 24 HB2 -0.03 -0.03 -0.01 -0.04 2.15 2.05 1d2sA1 GLN 24 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.02 1d2sA1 GLN 24 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.34 1d2sA1 GLN 24 HG3 -0.02 0.04 -0.21 -0.04 2.39 2.16 1d2sA1 GLN 24 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1d2sA1 GLN 24 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.61 1d2sA1 GLU 25 H -0.04 0.12 0.06 -0.55 8.60 8.20 1d2sA1 GLU 25 HA -0.08 0.18 0.62 -0.75 4.29 4.25 1d2sA1 GLU 25 HB2 -0.06 0.08 0.08 -0.04 2.09 2.14 1d2sA1 GLU 25 HB3 -0.05 0.00 -0.08 -0.04 1.99 1.82 1d2sA1 GLU 25 HG2 -0.03 -0.18 -0.03 -0.04 2.34 2.05 1d2sA1 GLU 25 HG3 -0.04 0.18 -0.16 -0.04 2.34 2.28 1d2sA1 PRO 26 HA -0.05 0.23 0.22 -0.51 4.44 4.34 1d2sA1 PRO 26 HB2 -0.07 0.01 -0.08 -0.04 2.28 2.10 1d2sA1 PRO 26 HB3 -0.08 -0.01 -0.25 -0.04 2.02 1.64 1d2sA1 PRO 26 HG2 -0.08 -0.01 -0.14 -0.04 2.03 1.75 1d2sA1 PRO 26 HG3 -0.13 0.03 -0.27 -0.04 2.03 1.63 1d2sA1 PRO 26 HD2 -0.08 0.05 0.11 -0.04 3.68 3.71 1d2sA1 PRO 26 HD3 -0.13 0.23 0.07 -0.04 3.65 3.79 1d2sA1 ILE 27 H -0.03 0.59 0.29 -0.55 8.25 8.55 1d2sA1 ILE 27 HA -0.02 0.05 0.46 -0.75 4.18 3.91 1d2sA1 ILE 27 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 1d2sA1 ILE 27 HG12 -0.01 0.17 -0.01 -0.04 1.49 1.59 1d2sA1 ILE 27 HG13 -0.04 -0.06 -0.02 -0.04 1.21 1.06 1d2sA1 ILE 27 HG23 0.02 0.08 -0.15 -0.04 0.93 0.83 1d2sA1 ILE 27 HD13 0.02 0.03 -0.09 -0.04 0.88 0.81 1d2sA1 ALA 28 H -0.06 0.24 0.10 -0.55 8.40 8.13 1d2sA1 ALA 28 HA -0.05 0.31 0.90 -0.75 4.34 4.75 1d2sA1 ALA 28 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.23 1d2sA1 VAL 29 H -0.06 0.63 0.32 -0.55 8.24 8.58 1d2sA1 VAL 29 HA -0.06 0.30 1.03 -0.75 4.13 4.64 1d2sA1 VAL 29 HB -0.03 -0.07 0.04 -0.04 2.12 2.01 1d2sA1 VAL 29 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1d2sA1 VAL 29 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 1d2sA1 MET 30 H -0.04 0.74 0.38 -0.55 8.47 9.00 1d2sA1 MET 30 HA -0.14 0.24 1.19 -0.75 4.52 5.06 1d2sA1 MET 30 HB2 0.11 0.00 0.13 -0.04 2.15 2.35 1d2sA1 MET 30 HB3 -0.39 0.00 0.05 -0.04 2.03 1.65 1d2sA1 MET 30 HG2 -0.08 0.00 0.04 -0.04 2.63 2.55 1d2sA1 MET 30 HG3 -0.11 0.00 -0.23 -0.04 2.56 2.17 1d2sA1 MET 30 HE3 -0.80 -0.01 -0.14 -0.04 2.10 1.11 1d2sA1 THR 31 H -0.23 0.68 0.35 -0.55 8.28 8.54 1d2sA1 THR 31 HA 0.04 0.30 1.10 -0.75 4.39 5.08 1d2sA1 THR 31 HB -0.08 -0.08 0.15 -0.04 4.32 4.27 1d2sA1 THR 31 HG23 0.02 0.01 -0.06 -0.04 1.22 1.16 1d2sA1 PHE 32 H 0.22 0.73 0.40 -0.55 8.34 9.14 1d2sA1 PHE 32 HA 0.03 0.18 1.19 -0.75 4.62 5.28 1d2sA1 PHE 32 HB2 0.05 -0.05 0.05 -0.04 3.15 3.16 1d2sA1 PHE 32 HB3 0.04 0.04 -0.12 -0.04 3.06 2.97 1d2sA1 PHE 32 HD2 0.04 0.10 -0.27 -0.04 7.28 7.11 1d2sA1 PHE 32 HE2 0.05 0.01 -0.22 -0.04 7.38 7.18 1d2sA1 PHE 32 HZ 0.15 -0.03 -0.16 -0.04 7.32 7.24 1d2sA1 ASP 33 H 0.13 0.79 0.31 -0.55 8.40 9.08 1d2sA1 ASP 33 HA 0.09 0.19 0.91 -0.75 4.63 5.07 1d2sA1 ASP 33 HB2 0.05 0.03 0.15 -0.04 2.71 2.91 1d2sA1 ASP 33 HB3 0.07 0.04 0.27 -0.04 2.70 3.04 1d2sA1 LEU 34 H 0.10 0.77 0.37 -0.55 8.37 9.06 1d2sA1 LEU 34 HA 0.07 -0.01 0.27 -0.75 4.35 3.93 1d2sA1 LEU 34 HB2 0.10 0.08 -0.12 -0.04 1.64 1.65 1d2sA1 LEU 34 HB3 0.07 0.05 0.02 -0.04 1.64 1.74 1d2sA1 LEU 34 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 1d2sA1 LEU 34 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1d2sA1 LEU 34 HD23 0.10 0.07 -0.09 -0.04 0.89 0.93 1d2sA1 THR 35 H 0.06 0.12 -0.17 -0.55 8.28 7.74 1d2sA1 THR 35 HA 0.03 0.13 0.40 -0.75 4.39 4.21 1d2sA1 THR 35 HB 0.03 0.00 0.10 -0.04 4.32 4.41 1d2sA1 THR 35 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 1d2sA1 LYS 36 H 0.06 0.42 -0.36 -0.55 8.42 7.98 1d2sA1 LYS 36 HA 0.03 0.17 0.85 -0.75 4.32 4.61 1d2sA1 LYS 36 HB2 0.06 0.11 0.11 -0.04 1.87 2.11 1d2sA1 LYS 36 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 1d2sA1 LYS 36 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1d2sA1 LYS 36 HG3 0.03 -0.04 -0.17 -0.04 1.46 1.25 1d2sA1 LYS 36 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1d2sA1 LYS 36 HD3 0.04 0.10 0.03 -0.04 1.68 1.81 1d2sA1 LYS 36 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1d2sA1 LYS 36 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1d2sA1 ILE 37 H 0.04 0.33 -0.18 -0.55 8.25 7.90 1d2sA1 ILE 37 HA 0.03 -0.06 0.62 -0.75 4.18 4.02 1d2sA1 ILE 37 HB 0.00 0.14 0.07 -0.04 1.89 2.06 1d2sA1 ILE 37 HG12 0.03 -0.11 0.00 -0.04 1.49 1.37 1d2sA1 ILE 37 HG13 0.09 0.15 -0.09 -0.04 1.21 1.32 1d2sA1 ILE 37 HG23 -0.05 -0.03 -0.35 -0.04 0.93 0.45 1d2sA1 ILE 37 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1d2sA1 THR 38 H 0.00 -0.03 0.19 -0.55 8.28 7.89 1d2sA1 THR 38 HA -0.01 0.26 0.83 -0.75 4.39 4.71 1d2sA1 THR 38 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 1d2sA1 THR 38 HG23 0.00 0.04 -0.09 -0.04 1.22 1.14 1d2sA1 LYS 39 H -0.02 -0.02 0.13 -0.55 8.42 7.96 1d2sA1 LYS 39 HA -0.04 0.07 0.31 -0.75 4.32 3.91 1d2sA1 LYS 39 HB2 -0.03 -0.04 0.08 -0.04 1.87 1.85 1d2sA1 LYS 39 HB3 -0.04 0.01 -0.11 -0.04 1.79 1.62 1d2sA1 LYS 39 HG2 -0.06 0.08 -0.17 -0.04 1.46 1.27 1d2sA1 LYS 39 HG3 -0.05 -0.01 -0.09 -0.04 1.46 1.27 1d2sA1 LYS 39 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 1d2sA1 LYS 39 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 1d2sA1 LYS 39 HE2 -0.06 0.04 -0.05 -0.04 2.99 2.88 1d2sA1 LYS 39 HE3 -0.07 -0.01 -0.11 -0.04 2.99 2.76 1d2sA1 THR 40 H -0.06 0.20 0.08 -0.55 8.28 7.95 1d2sA1 THR 40 HA -0.09 0.16 0.48 -0.75 4.39 4.18 1d2sA1 THR 40 HB -0.08 -0.02 0.16 -0.04 4.32 4.34 1d2sA1 THR 40 HG23 -0.06 0.07 -0.18 -0.04 1.22 1.02 1d2sA1 SER 41 H -0.08 0.29 -0.24 -0.55 8.46 7.88 1d2sA1 SER 41 HA -0.07 0.23 0.61 -0.75 4.49 4.51 1d2sA1 SER 41 HB2 -0.07 0.06 0.12 -0.04 3.95 4.02 1d2sA1 SER 41 HB3 -0.06 0.00 0.00 -0.04 3.93 3.83 1d2sA1 SER 42 H -0.08 0.71 0.41 -0.55 8.46 8.96 1d2sA1 SER 42 HA -0.26 0.24 0.77 -0.75 4.49 4.48 1d2sA1 SER 42 HB2 -0.10 -0.02 0.09 -0.04 3.95 3.88 1d2sA1 SER 42 HB3 -0.54 0.10 0.19 -0.04 3.93 3.64 1d2sA1 SER 43 H -0.51 0.64 0.43 -0.55 8.46 8.48 1d2sA1 SER 43 HA -0.32 0.25 1.07 -0.75 4.49 4.74 1d2sA1 SER 43 HB2 -0.21 0.05 0.18 -0.04 3.95 3.93 1d2sA1 SER 43 HB3 -0.18 -0.05 -0.14 -0.04 3.93 3.51 1d2sA1 PHE 44 H -0.56 0.63 0.48 -0.55 8.34 8.35 1d2sA1 PHE 44 HA -0.16 0.32 0.41 -0.75 4.62 4.43 1d2sA1 PHE 44 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1d2sA1 PHE 44 HB3 -0.38 0.02 -0.04 -0.04 3.06 2.62 1d2sA1 PHE 44 HD2 -0.20 0.03 -0.48 -0.04 7.28 6.59 1d2sA1 PHE 44 HE2 0.30 -0.01 -0.20 -0.04 7.38 7.43 1d2sA1 PHE 44 HZ 0.33 -0.01 -0.16 -0.04 7.32 7.45 1d2sA1 GLU 45 H 0.19 0.61 0.32 -0.55 8.60 9.17 1d2sA1 GLU 45 HA 0.16 0.40 0.99 -0.75 4.29 5.08 1d2sA1 GLU 45 HB2 -0.12 -0.02 0.02 -0.04 2.09 1.94 1d2sA1 GLU 45 HB3 0.14 -0.03 -0.05 -0.04 1.99 2.02 1d2sA1 GLU 45 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1d2sA1 GLU 45 HG3 -0.08 -0.00 -0.22 -0.04 2.34 2.00 1d2sA1 VAL 46 H 0.42 0.50 0.37 -0.55 8.24 8.97 1d2sA1 VAL 46 HA 0.44 0.39 1.04 -0.75 4.13 5.25 1d2sA1 VAL 46 HB 0.53 -0.02 -0.12 -0.04 2.12 2.47 1d2sA1 VAL 46 HG13 0.32 0.02 -0.04 -0.04 0.97 1.23 1d2sA1 VAL 46 HG23 0.16 0.01 -0.13 -0.04 0.95 0.95 1d2sA1 ARG 47 H -0.12 0.50 0.32 -0.55 8.46 8.61 1d2sA1 ARG 47 HA -0.37 0.36 0.82 -0.75 4.34 4.39 1d2sA1 ARG 47 HB2 -2.41 -0.05 -0.24 -0.04 1.90 -0.84 1d2sA1 ARG 47 HB3 -1.16 -0.08 0.00 -0.04 1.80 0.53 1d2sA1 ARG 47 HG2 -0.71 -0.06 -0.34 -0.04 1.67 0.52 1d2sA1 ARG 47 HG3 -0.86 0.01 -0.78 -0.04 1.67 -0.01 1d2sA1 ARG 47 HD2 -0.76 0.09 -0.08 -0.04 3.22 2.43 1d2sA1 ARG 47 HD3 -1.80 -0.07 -0.13 -0.04 3.22 1.19 1d2sA1 THR 48 H -0.37 0.35 0.17 -0.55 8.28 7.88 1d2sA1 THR 48 HA -0.19 0.12 0.64 -0.75 4.39 4.20 1d2sA1 THR 48 HB -0.04 0.06 -0.23 -0.04 4.32 4.07 1d2sA1 THR 48 HG23 -0.04 0.01 -0.32 -0.04 1.22 0.83 1d2sA1 TRP 49 H 0.12 0.27 0.20 -0.55 7.97 8.01 1d2sA1 TRP 49 HA -0.01 0.28 0.69 -0.75 4.62 4.82 1d2sA1 TRP 49 HB2 -0.01 0.01 0.04 -0.04 3.23 3.22 1d2sA1 TRP 49 HB3 -0.01 0.02 0.13 -0.04 3.23 3.33 1d2sA1 TRP 49 HD1 -0.03 0.01 -0.05 -0.04 7.22 7.11 1d2sA1 TRP 49 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.08 1d2sA1 TRP 49 HE3 -0.01 0.12 0.07 -0.04 7.59 7.74 1d2sA1 TRP 49 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.34 1d2sA1 TRP 49 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.03 1d2sA1 TRP 49 HH2 -0.01 0.01 -0.08 -0.04 7.19 7.07 1d2sA1 ASP 50 H 0.08 0.05 -0.02 -0.55 8.40 7.96 1d2sA1 ASP 50 HA 0.11 0.18 0.68 -0.75 4.63 4.84 1d2sA1 ASP 50 HB2 0.09 0.05 0.16 -0.04 2.71 2.96 1d2sA1 ASP 50 HB3 0.06 0.00 0.08 -0.04 2.70 2.79 1d2sA1 PRO 51 HA 0.04 0.07 0.60 -0.51 4.44 4.64 1d2sA1 PRO 51 HB2 0.03 -0.12 0.01 -0.04 2.28 2.16 1d2sA1 PRO 51 HB3 0.05 0.09 0.05 -0.04 2.02 2.17 1d2sA1 PRO 51 HG2 0.04 0.03 0.00 -0.04 2.03 2.06 1d2sA1 PRO 51 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 1d2sA1 PRO 51 HD2 0.06 0.08 0.27 -0.04 3.68 4.05 1d2sA1 PRO 51 HD3 0.09 0.33 0.31 -0.04 3.65 4.33 1d2sA1 GLU 52 H 0.04 0.22 -0.22 -0.55 8.60 8.09 1d2sA1 GLU 52 HA 0.02 0.29 0.54 -0.75 4.29 4.39 1d2sA1 GLU 52 HB2 0.02 -0.13 -0.15 -0.04 2.09 1.79 1d2sA1 GLU 52 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.96 1d2sA1 GLU 52 HG2 0.02 0.19 -0.18 -0.04 2.34 2.32 1d2sA1 GLU 52 HG3 0.02 0.12 0.14 -0.04 2.34 2.59 1d2sA1 GLY 53 H 0.02 0.45 0.25 -0.55 8.43 8.60 1d2sA1 GLY 53 HA2 0.01 0.23 0.26 -0.51 4.01 4.00 1d2sA1 GLY 53 HA3 0.02 0.17 0.11 -0.51 4.01 3.80 1d2sA1 VAL 54 H 0.01 0.78 0.15 -0.55 8.24 8.62 1d2sA1 VAL 54 HA 0.01 0.05 0.25 -0.75 4.13 3.68 1d2sA1 VAL 54 HB -0.01 0.11 -0.27 -0.04 2.12 1.91 1d2sA1 VAL 54 HG13 0.01 -0.01 -0.55 -0.04 0.97 0.38 1d2sA1 VAL 54 HG23 -0.03 -0.03 -0.23 -0.04 0.95 0.62 1d2sA1 ILE 55 H 0.03 0.56 0.51 -0.55 8.25 8.80 1d2sA1 ILE 55 HA 0.07 0.10 0.58 -0.75 4.18 4.18 1d2sA1 ILE 55 HB 0.17 0.07 0.04 -0.04 1.89 2.13 1d2sA1 ILE 55 HG12 0.13 -0.00 -0.20 -0.04 1.49 1.37 1d2sA1 ILE 55 HG13 0.10 -0.04 -0.23 -0.04 1.21 1.00 1d2sA1 ILE 55 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.80 1d2sA1 ILE 55 HD13 0.26 0.00 -0.22 -0.04 0.88 0.87 1d2sA1 PHE 56 H -0.01 0.46 0.36 -0.55 8.34 8.59 1d2sA1 PHE 56 HA -0.02 0.15 0.47 -0.75 4.62 4.47 1d2sA1 PHE 56 HB2 -0.20 0.12 0.20 -0.04 3.15 3.23 1d2sA1 PHE 56 HB3 -0.11 0.03 0.04 -0.04 3.06 2.98 1d2sA1 PHE 56 HD2 0.22 0.07 -0.24 -0.04 7.28 7.30 1d2sA1 PHE 56 HE2 0.38 -0.00 -0.18 -0.04 7.38 7.54 1d2sA1 PHE 56 HZ 0.27 -0.01 -0.13 -0.04 7.32 7.41 1d2sA1 TYR 57 H 0.31 0.71 0.44 -0.55 8.29 9.20 1d2sA1 TYR 57 HA 0.08 0.24 1.05 -0.75 4.56 5.18 1d2sA1 TYR 57 HB2 -0.08 -0.03 0.02 -0.04 3.06 2.93 1d2sA1 TYR 57 HB3 -0.03 0.14 0.26 -0.04 2.98 3.30 1d2sA1 TYR 57 HD2 -0.10 -0.02 -0.14 -0.04 7.15 6.85 1d2sA1 TYR 57 HE2 -0.46 0.03 -0.15 -0.04 6.85 6.22 1d2sA1 GLY 58 H -0.16 0.69 0.43 -0.55 8.43 8.84 1d2sA1 GLY 58 HA2 0.08 0.30 0.73 -0.51 4.01 4.61 1d2sA1 GLY 58 HA3 0.12 -0.02 0.49 -0.51 4.01 4.09 1d2sA1 ASP 59 H 0.09 0.58 0.43 -0.55 8.40 8.95 1d2sA1 ASP 59 HA 0.13 0.24 0.93 -0.75 4.63 5.18 1d2sA1 ASP 59 HB2 0.30 -0.04 0.08 -0.04 2.71 3.01 1d2sA1 ASP 59 HB3 0.13 0.04 -0.12 -0.04 2.70 2.71 1d2sA1 THR 60 H 0.22 0.58 0.43 -0.55 8.28 8.95 1d2sA1 THR 60 HA 0.16 0.32 0.89 -0.75 4.39 5.02 1d2sA1 THR 60 HB 0.21 0.03 0.22 -0.04 4.32 4.74 1d2sA1 THR 60 HG23 0.15 0.00 0.00 -0.04 1.22 1.34 1d2sA1 ASN 61 H 0.25 0.19 0.23 -0.55 8.53 8.66 1d2sA1 ASN 61 HA 0.16 0.16 0.51 -0.75 4.76 4.83 1d2sA1 ASN 61 HB2 0.13 0.26 -0.13 -0.04 2.88 3.10 1d2sA1 ASN 61 HB3 0.21 -0.10 0.07 -0.04 2.79 2.92 1d2sA1 ASN 61 HD21 0.05 0.01 0.04 -0.04 7.03 7.08 1d2sA1 ASN 61 HD22 0.03 0.10 0.05 -0.04 7.74 7.88 1d2sA1 PRO 62 HA 0.46 0.10 0.30 -0.51 4.44 4.78 1d2sA1 PRO 62 HB2 0.24 0.08 0.01 -0.04 2.28 2.57 1d2sA1 PRO 62 HB3 0.24 0.04 0.03 -0.04 2.02 2.29 1d2sA1 PRO 62 HG2 0.11 0.01 0.07 -0.04 2.03 2.17 1d2sA1 PRO 62 HG3 0.11 0.10 0.06 -0.04 2.03 2.25 1d2sA1 PRO 62 HD2 0.13 0.11 0.20 -0.04 3.68 4.08 1d2sA1 PRO 62 HD3 0.17 0.15 0.07 -0.04 3.65 4.00 1d2sA1 LYS 63 H 0.15 0.00 -0.24 -0.55 8.42 7.77 1d2sA1 LYS 63 HA -0.03 0.20 0.67 -0.75 4.32 4.40 1d2sA1 LYS 63 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1d2sA1 LYS 63 HB3 0.07 -0.09 0.09 -0.04 1.79 1.82 1d2sA1 LYS 63 HG2 0.08 0.03 -0.35 -0.04 1.46 1.17 1d2sA1 LYS 63 HG3 0.01 0.04 -0.06 -0.04 1.46 1.41 1d2sA1 LYS 63 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1d2sA1 LYS 63 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.61 1d2sA1 LYS 63 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1d2sA1 LYS 63 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 1d2sA1 ASP 64 H 0.22 -0.08 -0.15 -0.55 8.40 7.85 1d2sA1 ASP 64 HA 0.27 0.23 0.43 -0.75 4.63 4.80 1d2sA1 ASP 64 HB2 0.15 -0.07 -0.02 -0.04 2.71 2.73 1d2sA1 ASP 64 HB3 0.16 0.01 -0.17 -0.04 2.70 2.66 1d2sA1 ASP 65 H 0.39 0.48 -0.00 -0.55 8.40 8.72 1d2sA1 ASP 65 HA 0.17 0.27 0.91 -0.75 4.63 5.23 1d2sA1 ASP 65 HB2 0.25 0.04 -0.15 -0.04 2.71 2.80 1d2sA1 ASP 65 HB3 0.27 0.00 0.22 -0.04 2.70 3.15 1d2sA1 TRP 66 H -0.12 0.73 0.31 -0.55 7.97 8.34 1d2sA1 TRP 66 HA 0.03 0.21 1.14 -0.75 4.62 5.24 1d2sA1 TRP 66 HB2 -0.03 -0.02 0.11 -0.04 3.23 3.24 1d2sA1 TRP 66 HB3 0.25 0.01 -0.21 -0.04 3.23 3.24 1d2sA1 TRP 66 HD1 0.17 -0.10 -0.44 -0.04 7.22 6.81 1d2sA1 TRP 66 HE1 -0.29 0.11 -0.05 -0.04 10.20 9.94 1d2sA1 TRP 66 HE3 0.11 -0.00 -0.40 -0.04 7.59 7.26 1d2sA1 TRP 66 HZ2 0.02 0.09 -0.06 -0.04 7.44 7.45 1d2sA1 TRP 66 HZ3 0.11 -0.02 -0.19 -0.04 7.13 6.99 1d2sA1 TRP 66 HH2 0.14 -0.23 -0.05 -0.04 7.19 7.02 1d2sA1 PHE 67 H 0.19 0.51 0.41 -0.55 8.34 8.90 1d2sA1 PHE 67 HA -0.04 0.26 1.03 -0.75 4.62 5.12 1d2sA1 PHE 67 HB2 -0.02 0.03 -0.20 -0.04 3.15 2.91 1d2sA1 PHE 67 HB3 -0.01 -0.06 0.05 -0.04 3.06 3.00 1d2sA1 PHE 67 HD2 -0.10 -0.05 -0.22 -0.04 7.28 6.87 1d2sA1 PHE 67 HE2 -0.27 -0.03 -0.18 -0.04 7.38 6.86 1d2sA1 PHE 67 HZ 0.02 -0.01 -0.16 -0.04 7.32 7.12 1d2sA1 MET 68 H -0.43 0.79 0.44 -0.55 8.47 8.72 1d2sA1 MET 68 HA -0.09 0.22 0.96 -0.75 4.52 4.86 1d2sA1 MET 68 HB2 0.35 -0.03 -0.12 -0.04 2.15 2.31 1d2sA1 MET 68 HB3 0.12 0.00 0.09 -0.04 2.03 2.21 1d2sA1 MET 68 HG2 0.05 0.08 -0.08 -0.04 2.63 2.64 1d2sA1 MET 68 HG3 0.07 -0.04 -0.14 -0.04 2.56 2.40 1d2sA1 MET 68 HE3 0.02 -0.05 -0.22 -0.04 2.10 1.81 1d2sA1 LEU 69 H -0.40 0.73 0.35 -0.55 8.37 8.50 1d2sA1 LEU 69 HA -0.25 0.31 1.12 -0.75 4.35 4.77 1d2sA1 LEU 69 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.51 1d2sA1 LEU 69 HB3 -0.45 -0.09 0.16 -0.04 1.64 1.22 1d2sA1 LEU 69 HG 0.11 0.01 -0.30 -0.04 1.64 1.42 1d2sA1 LEU 69 HD13 0.07 0.04 -0.03 -0.04 0.93 0.97 1d2sA1 LEU 69 HD23 0.51 -0.01 -0.11 -0.04 0.89 1.23 1d2sA1 GLY 70 H -0.05 0.71 0.37 -0.55 8.43 8.92 1d2sA1 GLY 70 HA2 0.03 -0.10 0.80 -0.51 4.01 4.23 1d2sA1 GLY 70 HA3 0.00 0.10 0.38 -0.51 4.01 3.97 1d2sA1 LEU 71 H 0.03 0.67 0.25 -0.55 8.37 8.77 1d2sA1 LEU 71 HA 0.02 0.33 0.53 -0.75 4.35 4.47 1d2sA1 LEU 71 HB2 0.03 -0.09 -0.27 -0.04 1.64 1.28 1d2sA1 LEU 71 HB3 0.02 -0.02 -0.30 -0.04 1.64 1.30 1d2sA1 LEU 71 HG 0.06 -0.06 -0.36 -0.04 1.64 1.24 1d2sA1 LEU 71 HD13 0.03 -0.00 -0.23 -0.04 0.93 0.68 1d2sA1 LEU 71 HD23 0.03 0.05 -0.34 -0.04 0.89 0.60 1d2sA1 ARG 72 H 0.01 0.81 0.04 -0.55 8.46 8.78 1d2sA1 ARG 72 HA 0.02 0.05 0.59 -0.75 4.34 4.25 1d2sA1 ARG 72 HB2 0.02 0.03 -0.05 -0.04 1.90 1.86 1d2sA1 ARG 72 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1d2sA1 ARG 72 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1d2sA1 ARG 72 HG3 0.02 -0.02 0.11 -0.04 1.67 1.73 1d2sA1 ARG 72 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.11 1d2sA1 ARG 72 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1d2sA1 ASP 73 H 0.02 0.14 0.09 -0.55 8.40 8.11 1d2sA1 ASP 73 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 1d2sA1 ASP 73 HB2 0.01 0.15 -0.12 -0.04 2.71 2.71 1d2sA1 ASP 73 HB3 0.02 -0.01 0.18 -0.04 2.70 2.84 1d2sA1 GLY 74 H 0.02 0.64 -0.04 -0.55 8.43 8.51 1d2sA1 GLY 74 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 1d2sA1 GLY 74 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1d2sA1 ARG 75 H 0.01 0.49 -0.47 -0.55 8.46 7.93 1d2sA1 ARG 75 HA -0.02 0.23 0.96 -0.75 4.34 4.75 1d2sA1 ARG 75 HB2 0.00 -0.00 0.02 -0.04 1.90 1.87 1d2sA1 ARG 75 HB3 -0.00 0.18 -0.09 -0.04 1.80 1.85 1d2sA1 ARG 75 HG2 -0.01 -0.03 -0.44 -0.04 1.67 1.15 1d2sA1 ARG 75 HG3 -0.00 0.03 -0.09 -0.04 1.67 1.56 1d2sA1 ARG 75 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.07 1d2sA1 ARG 75 HD3 -0.00 0.19 -0.08 -0.04 3.22 3.28 1d2sA1 PRO 76 HA 0.03 0.24 0.58 -0.51 4.44 4.78 1d2sA1 PRO 76 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1d2sA1 PRO 76 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 1d2sA1 PRO 76 HG2 -0.00 -0.05 0.07 -0.04 2.03 2.00 1d2sA1 PRO 76 HG3 0.02 -0.03 0.06 -0.04 2.03 2.03 1d2sA1 PRO 76 HD2 -0.01 0.32 0.22 -0.04 3.68 4.17 1d2sA1 PRO 76 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 1d2sA1 GLU 77 H 0.00 0.53 0.28 -0.55 8.60 8.86 1d2sA1 GLU 77 HA -0.01 0.27 0.81 -0.75 4.29 4.61 1d2sA1 GLU 77 HB2 0.00 0.04 -0.21 -0.04 2.09 1.89 1d2sA1 GLU 77 HB3 -0.00 -0.11 -0.18 -0.04 1.99 1.65 1d2sA1 GLU 77 HG2 -0.01 -0.03 -0.52 -0.04 2.34 1.73 1d2sA1 GLU 77 HG3 -0.00 -0.01 -0.28 -0.04 2.34 2.00 1d2sA1 ILE 78 H -0.04 0.72 0.27 -0.55 8.25 8.65 1d2sA1 ILE 78 HA -0.26 0.42 1.17 -0.75 4.18 4.75 1d2sA1 ILE 78 HB -0.06 -0.03 0.07 -0.04 1.89 1.83 1d2sA1 ILE 78 HG12 -0.19 0.05 -0.00 -0.04 1.49 1.30 1d2sA1 ILE 78 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.86 1d2sA1 ILE 78 HG23 -0.32 -0.01 -0.23 -0.04 0.93 0.32 1d2sA1 ILE 78 HD13 0.18 -0.02 -0.16 -0.04 0.88 0.84 1d2sA1 GLN 79 H -0.22 0.53 0.32 -0.55 8.47 8.55 1d2sA1 GLN 79 HA -0.06 0.37 0.94 -0.75 4.36 4.85 1d2sA1 GLN 79 HB2 0.29 -0.05 0.11 -0.04 2.15 2.46 1d2sA1 GLN 79 HB3 0.26 -0.01 0.06 -0.04 2.02 2.29 1d2sA1 GLN 79 HG2 0.07 0.06 0.21 -0.04 2.40 2.70 1d2sA1 GLN 79 HG3 0.06 -0.02 -0.21 -0.04 2.39 2.17 1d2sA1 GLN 79 HE21 0.11 0.55 -0.00 -0.04 6.97 7.58 1d2sA1 GLN 79 HE22 0.08 -0.03 -0.13 -0.04 7.69 7.57 1d2sA1 LEU 80 H -0.23 0.57 0.30 -0.55 8.37 8.46 1d2sA1 LEU 80 HA -0.39 0.24 0.91 -0.75 4.35 4.36 1d2sA1 LEU 80 HB2 -0.05 -0.00 -0.25 -0.04 1.64 1.30 1d2sA1 LEU 80 HB3 -0.10 -0.07 -0.03 -0.04 1.64 1.40 1d2sA1 LEU 80 HG 0.05 0.07 -0.06 -0.04 1.64 1.66 1d2sA1 LEU 80 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.91 1d2sA1 LEU 80 HD23 -0.04 0.02 -0.32 -0.04 0.89 0.51 1d2sA1 HIS 81 H -0.70 0.71 0.27 -0.55 8.41 8.14 1d2sA1 HIS 81 HA -0.31 0.21 0.91 -0.75 4.63 4.69 1d2sA1 HIS 81 HB2 -0.69 -0.02 -0.10 -0.04 3.26 2.42 1d2sA1 HIS 81 HB3 -1.67 -0.06 0.06 -0.04 3.20 1.49 1d2sA1 HIS 81 HD2 0.00 -0.03 -0.32 -0.04 6.97 6.57 1d2sA1 HIS 81 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.69 1d2sA1 ASN 82 H -0.30 0.65 0.34 -0.55 8.53 8.68 1d2sA1 ASN 82 HA 0.03 0.45 0.83 -0.75 4.76 5.31 1d2sA1 ASN 82 HB2 0.19 -0.10 0.29 -0.04 2.88 3.22 1d2sA1 ASN 82 HB3 0.08 0.07 -0.05 -0.04 2.79 2.85 1d2sA1 ASN 82 HD21 0.23 0.55 0.12 -0.04 7.03 7.89 1d2sA1 ASN 82 HD22 0.20 -0.04 -0.03 -0.04 7.74 7.82 1d2sA1 HIS 83 H -0.21 0.13 0.21 -0.55 8.41 8.00 1d2sA1 HIS 83 HA -0.39 0.12 0.37 -0.75 4.63 3.98 1d2sA1 HIS 83 HB2 -0.61 0.00 0.14 -0.04 3.26 2.75 1d2sA1 HIS 83 HB3 -2.17 0.00 0.09 -0.04 3.20 1.08 1d2sA1 HIS 83 HD2 -1.24 -0.03 -0.11 -0.04 6.97 5.55 1d2sA1 HIS 83 HE1 -0.16 -0.01 0.02 -0.04 7.75 7.56 1d2sA1 TRP 84 H 0.07 0.02 -0.23 -0.55 7.97 7.28 1d2sA1 TRP 84 HA -0.14 0.19 0.84 -0.75 4.62 4.76 1d2sA1 TRP 84 HB2 -0.04 0.14 -0.17 -0.04 3.23 3.11 1d2sA1 TRP 84 HB3 -0.04 0.12 -0.08 -0.04 3.23 3.18 1d2sA1 TRP 84 HD1 0.01 0.05 -0.08 -0.04 7.22 7.16 1d2sA1 TRP 84 HE1 0.09 0.00 -0.07 -0.04 10.20 10.19 1d2sA1 TRP 84 HE3 -0.01 0.19 0.06 -0.04 7.59 7.79 1d2sA1 TRP 84 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.43 1d2sA1 TRP 84 HZ3 -0.05 0.09 0.06 -0.04 7.13 7.19 1d2sA1 TRP 84 HH2 -0.12 0.09 0.02 -0.04 7.19 7.15 1d2sA1 ALA 85 H 0.00 0.12 -0.07 -0.55 8.40 7.90 1d2sA1 ALA 85 HA -0.04 0.16 0.66 -0.75 4.34 4.37 1d2sA1 ALA 85 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36 1d2sA1 GLN 86 H -0.08 0.26 0.12 -0.55 8.47 8.23 1d2sA1 GLN 86 HA -0.19 0.32 0.68 -0.75 4.36 4.42 1d2sA1 GLN 86 HB2 -0.08 -0.04 0.17 -0.04 2.15 2.15 1d2sA1 GLN 86 HB3 -0.05 0.02 0.15 -0.04 2.02 2.10 1d2sA1 GLN 86 HG2 -0.43 -0.01 0.03 -0.04 2.40 1.96 1d2sA1 GLN 86 HG3 -0.62 0.12 0.12 -0.04 2.39 1.97 1d2sA1 GLN 86 HE21 -0.21 0.02 -0.37 -0.04 6.97 6.37 1d2sA1 GLN 86 HE22 -0.34 0.40 -0.18 -0.04 7.69 7.54 1d2sA1 LEU 87 H -0.11 0.58 0.30 -0.55 8.37 8.59 1d2sA1 LEU 87 HA -0.02 0.18 0.86 -0.75 4.35 4.61 1d2sA1 LEU 87 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.57 1d2sA1 LEU 87 HB3 -0.03 0.07 -0.25 -0.04 1.64 1.40 1d2sA1 LEU 87 HG -0.06 -0.03 -0.09 -0.04 1.64 1.41 1d2sA1 LEU 87 HD13 -0.03 0.00 -0.30 -0.04 0.93 0.55 1d2sA1 LEU 87 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 1d2sA1 THR 88 H -0.00 0.27 0.12 -0.55 8.28 8.12 1d2sA1 THR 88 HA -0.00 0.23 0.87 -0.75 4.39 4.74 1d2sA1 THR 88 HB 0.02 -0.01 0.15 -0.04 4.32 4.45 1d2sA1 THR 88 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 1d2sA1 VAL 89 H -0.02 0.74 0.27 -0.55 8.24 8.67 1d2sA1 VAL 89 HA -0.00 0.15 1.04 -0.75 4.13 4.56 1d2sA1 VAL 89 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 1d2sA1 VAL 89 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1d2sA1 VAL 89 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 1d2sA1 GLY 90 H 0.00 0.17 0.20 -0.55 8.43 8.25 1d2sA1 GLY 90 HA2 -0.00 0.31 0.84 -0.51 4.01 4.65 1d2sA1 GLY 90 HA3 0.00 -0.00 0.30 -0.51 4.01 3.81 1d2sA1 ALA 91 H 0.00 0.70 0.26 -0.55 8.40 8.81 1d2sA1 ALA 91 HA 0.00 0.06 0.59 -0.75 4.34 4.23 1d2sA1 ALA 91 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 1d2sA1 GLY 92 H -0.00 0.09 0.15 -0.55 8.43 8.11 1d2sA1 GLY 92 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1d2sA1 GLY 92 HA3 -0.01 0.12 0.57 -0.51 4.01 4.18 1d2sA1 PRO 93 HA -0.02 0.07 0.56 -0.51 4.44 4.54 1d2sA1 PRO 93 HB2 -0.04 0.10 0.10 -0.04 2.28 2.39 1d2sA1 PRO 93 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 1d2sA1 PRO 93 HG2 -0.11 0.09 -0.05 -0.04 2.03 1.93 1d2sA1 PRO 93 HG3 -0.04 0.02 0.05 -0.04 2.03 2.01 1d2sA1 PRO 93 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 1d2sA1 PRO 93 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 1d2sA1 ARG 94 H -0.03 0.03 0.13 -0.55 8.46 8.04 1d2sA1 ARG 94 HA -0.04 0.23 0.40 -0.75 4.34 4.18 1d2sA1 ARG 94 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1d2sA1 ARG 94 HB3 -0.01 -0.12 -0.01 -0.04 1.80 1.62 1d2sA1 ARG 94 HG2 0.00 0.17 -0.01 -0.04 1.67 1.79 1d2sA1 ARG 94 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.64 1d2sA1 ARG 94 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1d2sA1 ARG 94 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1d2sA1 LEU 95 H -0.07 0.87 0.40 -0.55 8.37 9.03 1d2sA1 LEU 95 HA -0.44 0.16 0.84 -0.75 4.35 4.16 1d2sA1 LEU 95 HB2 -0.06 0.03 0.04 -0.04 1.64 1.62 1d2sA1 LEU 95 HB3 -0.13 -0.06 0.13 -0.04 1.64 1.54 1d2sA1 LEU 95 HG -0.11 0.17 0.00 -0.04 1.64 1.67 1d2sA1 LEU 95 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1d2sA1 LEU 95 HD23 -0.46 0.01 -0.23 -0.04 0.89 0.17 1d2sA1 ASP 96 H -0.04 0.12 -0.09 -0.55 8.40 7.85 1d2sA1 ASP 96 HA -0.09 0.25 0.10 -0.75 4.63 4.13 1d2sA1 ASP 96 HB2 0.07 -0.04 -0.43 -0.04 2.71 2.27 1d2sA1 ASP 96 HB3 0.02 0.10 -0.24 -0.04 2.70 2.54 1d2sA1 ASP 97 H -0.11 0.33 -0.38 -0.55 8.40 7.68 1d2sA1 ASP 97 HA -0.08 0.18 0.67 -0.75 4.63 4.65 1d2sA1 ASP 97 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.77 1d2sA1 ASP 97 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 1d2sA1 GLY 98 H -0.96 0.55 -0.10 -0.55 8.43 7.37 1d2sA1 GLY 98 HA2 -1.41 -0.07 0.11 -0.51 4.01 2.13 1d2sA1 GLY 98 HA3 -1.99 0.05 0.34 -0.51 4.01 1.89 1d2sA1 ARG 99 H -0.38 0.09 -0.27 -0.55 8.46 7.34 1d2sA1 ARG 99 HA -0.31 0.15 0.74 -0.75 4.34 4.16 1d2sA1 ARG 99 HB2 -0.33 -0.02 -0.01 -0.04 1.90 1.50 1d2sA1 ARG 99 HB3 -0.26 0.05 0.06 -0.04 1.80 1.61 1d2sA1 ARG 99 HG2 -0.10 -0.00 -0.06 -0.04 1.67 1.46 1d2sA1 ARG 99 HG3 -0.14 0.12 -0.12 -0.04 1.67 1.50 1d2sA1 ARG 99 HD2 -0.07 -0.00 0.00 -0.04 3.22 3.11 1d2sA1 ARG 99 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1d2sA1 TRP 100 H -0.08 0.09 0.14 -0.55 7.97 7.57 1d2sA1 TRP 100 HA -0.13 0.23 0.65 -0.75 4.62 4.61 1d2sA1 TRP 100 HB2 -0.11 -0.04 0.12 -0.04 3.23 3.16 1d2sA1 TRP 100 HB3 -0.08 -0.01 -0.10 -0.04 3.23 3.00 1d2sA1 TRP 100 HD1 -0.06 -0.01 0.02 -0.04 7.22 7.12 1d2sA1 TRP 100 HE1 -0.03 0.02 -0.05 -0.04 10.20 10.10 1d2sA1 TRP 100 HE3 0.01 -0.01 -0.36 -0.04 7.59 7.19 1d2sA1 TRP 100 HZ2 -0.02 0.04 -0.11 -0.04 7.44 7.31 1d2sA1 TRP 100 HZ3 0.05 0.18 -0.45 -0.04 7.13 6.87 1d2sA1 TRP 100 HH2 -0.01 -0.06 -0.35 -0.04 7.19 6.73 1d2sA1 HIS 101 H 0.27 0.55 0.40 -0.55 8.41 9.08 1d2sA1 HIS 101 HA 0.07 0.16 1.07 -0.75 4.63 5.17 1d2sA1 HIS 101 HB2 0.06 0.01 0.14 -0.04 3.26 3.43 1d2sA1 HIS 101 HB3 0.02 -0.00 0.02 -0.04 3.20 3.20 1d2sA1 HIS 101 HD2 -0.07 0.14 0.12 -0.04 6.97 7.11 1d2sA1 HIS 101 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.62 1d2sA1 GLN 102 H 0.08 0.11 0.22 -0.55 8.47 8.34 1d2sA1 GLN 102 HA -0.04 0.25 0.82 -0.75 4.36 4.63 1d2sA1 GLN 102 HB2 -0.03 0.03 0.09 -0.04 2.15 2.20 1d2sA1 GLN 102 HB3 -0.03 -0.17 0.18 -0.04 2.02 1.96 1d2sA1 GLN 102 HG2 -0.12 0.06 -0.17 -0.04 2.40 2.12 1d2sA1 GLN 102 HG3 -0.10 0.08 0.02 -0.04 2.39 2.35 1d2sA1 GLN 102 HE21 -0.07 -0.01 -0.07 -0.04 6.97 6.78 1d2sA1 GLN 102 HE22 -0.10 0.05 -0.06 -0.04 7.69 7.55 1d2sA1 VAL 103 H -0.36 0.83 0.49 -0.55 8.24 8.65 1d2sA1 VAL 103 HA -0.17 0.31 1.03 -0.75 4.13 4.55 1d2sA1 VAL 103 HB -1.34 -0.03 0.07 -0.04 2.12 0.79 1d2sA1 VAL 103 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.80 1d2sA1 VAL 103 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1d2sA1 GLU 104 H -0.12 0.59 0.36 -0.55 8.60 8.89 1d2sA1 GLU 104 HA -0.18 0.30 1.01 -0.75 4.29 4.66 1d2sA1 GLU 104 HB2 -0.08 -0.11 0.04 -0.04 2.09 1.91 1d2sA1 GLU 104 HB3 -0.08 0.03 -0.04 -0.04 1.99 1.85 1d2sA1 GLU 104 HG2 -0.16 0.09 0.02 -0.04 2.34 2.25 1d2sA1 GLU 104 HG3 -0.13 -0.10 -0.33 -0.04 2.34 1.75 1d2sA1 VAL 105 H -0.01 0.72 0.35 -0.55 8.24 8.76 1d2sA1 VAL 105 HA 0.08 0.36 1.12 -0.75 4.13 4.94 1d2sA1 VAL 105 HB 0.29 -0.07 0.10 -0.04 2.12 2.39 1d2sA1 VAL 105 HG13 0.12 0.01 -0.13 -0.04 0.97 0.92 1d2sA1 VAL 105 HG23 0.45 -0.00 -0.17 -0.04 0.95 1.18 1d2sA1 LYS 106 H 0.01 0.58 0.32 -0.55 8.42 8.77 1d2sA1 LYS 106 HA -0.05 0.19 1.24 -0.75 4.32 4.95 1d2sA1 LYS 106 HB2 -0.03 -0.03 -0.18 -0.04 1.87 1.59 1d2sA1 LYS 106 HB3 -0.05 0.07 0.03 -0.04 1.79 1.81 1d2sA1 LYS 106 HG2 -0.05 -0.01 -0.33 -0.04 1.46 1.03 1d2sA1 LYS 106 HG3 -0.03 0.00 -0.25 -0.04 1.46 1.14 1d2sA1 LYS 106 HD2 -0.04 -0.03 -0.15 -0.04 1.69 1.43 1d2sA1 LYS 106 HD3 -0.04 0.05 -0.11 -0.04 1.68 1.55 1d2sA1 LYS 106 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 1d2sA1 LYS 106 HE3 -0.06 -0.02 -0.13 -0.04 2.99 2.74 1d2sA1 MET 107 H -0.06 0.68 0.36 -0.55 8.47 8.90 1d2sA1 MET 107 HA -0.06 0.33 0.81 -0.75 4.52 4.84 1d2sA1 MET 107 HB2 -0.08 0.08 0.23 -0.04 2.15 2.34 1d2sA1 MET 107 HB3 -0.08 0.00 0.11 -0.04 2.03 2.02 1d2sA1 MET 107 HG2 -0.08 0.08 -0.12 -0.04 2.63 2.47 1d2sA1 MET 107 HG3 -0.11 -0.06 -0.11 -0.04 2.56 2.24 1d2sA1 MET 107 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 1d2sA1 GLU 108 H -0.05 0.65 0.02 -0.55 8.60 8.67 1d2sA1 GLU 108 HA -0.05 0.04 0.26 -0.75 4.29 3.79 1d2sA1 GLU 108 HB2 -0.04 0.00 0.02 -0.04 2.09 2.03 1d2sA1 GLU 108 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 1d2sA1 GLU 108 HG2 -0.03 -0.03 -0.04 -0.04 2.34 2.20 1d2sA1 GLU 108 HG3 -0.04 -0.04 -0.14 -0.04 2.34 2.08 1d2sA1 GLY 109 H -0.06 0.17 -0.02 -0.55 8.43 7.98 1d2sA1 GLY 109 HA2 -0.07 0.07 0.38 -0.51 4.01 3.87 1d2sA1 GLY 109 HA3 -0.06 0.01 0.44 -0.51 4.01 3.88 1d2sA1 ASP 110 H -0.08 0.10 0.29 -0.55 8.40 8.16 1d2sA1 ASP 110 HA -0.18 0.41 0.55 -0.75 4.63 4.65 1d2sA1 ASP 110 HB2 -0.20 -0.04 0.21 -0.04 2.71 2.63 1d2sA1 ASP 110 HB3 -0.16 0.02 0.11 -0.04 2.70 2.63 1d2sA1 SER 111 H -0.07 0.52 -0.26 -0.55 8.46 8.10 1d2sA1 SER 111 HA -0.04 0.24 0.84 -0.75 4.49 4.78 1d2sA1 SER 111 HB2 -0.04 0.07 -0.06 -0.04 3.95 3.88 1d2sA1 SER 111 HB3 -0.02 0.03 -0.26 -0.04 3.93 3.64 1d2sA1 VAL 112 H -0.00 0.56 0.27 -0.55 8.24 8.51 1d2sA1 VAL 112 HA -0.02 0.27 0.88 -0.75 4.13 4.50 1d2sA1 VAL 112 HB 0.07 -0.05 0.08 -0.04 2.12 2.18 1d2sA1 VAL 112 HG13 0.09 -0.00 -0.22 -0.04 0.97 0.80 1d2sA1 VAL 112 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 1d2sA1 LEU 113 H -0.00 0.78 0.32 -0.55 8.37 8.92 1d2sA1 LEU 113 HA 0.01 0.19 1.00 -0.75 4.35 4.80 1d2sA1 LEU 113 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 1d2sA1 LEU 113 HB3 -0.00 -0.01 -0.10 -0.04 1.64 1.49 1d2sA1 LEU 113 HG -0.01 -0.01 -0.07 -0.04 1.64 1.51 1d2sA1 LEU 113 HD13 -0.02 0.00 -0.35 -0.04 0.93 0.52 1d2sA1 LEU 113 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1d2sA1 LEU 114 H 0.03 0.66 0.35 -0.55 8.37 8.85 1d2sA1 LEU 114 HA 0.05 0.34 1.15 -0.75 4.35 5.14 1d2sA1 LEU 114 HB2 0.10 0.00 -0.10 -0.04 1.64 1.60 1d2sA1 LEU 114 HB3 0.05 -0.06 0.09 -0.04 1.64 1.67 1d2sA1 LEU 114 HG 0.03 -0.04 -0.33 -0.04 1.64 1.26 1d2sA1 LEU 114 HD13 0.11 0.04 -0.03 -0.04 0.93 1.01 1d2sA1 LEU 114 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1d2sA1 GLU 115 H -0.01 0.71 0.35 -0.55 8.60 9.11 1d2sA1 GLU 115 HA -0.01 0.22 1.09 -0.75 4.29 4.83 1d2sA1 GLU 115 HB2 -0.04 0.00 0.00 -0.04 2.09 2.01 1d2sA1 GLU 115 HB3 -0.03 0.00 -0.32 -0.04 1.99 1.60 1d2sA1 GLU 115 HG2 -0.02 -0.02 -0.25 -0.04 2.34 2.01 1d2sA1 GLU 115 HG3 -0.02 -0.04 -0.36 -0.04 2.34 1.88 1d2sA1 VAL 116 H -0.02 0.77 0.26 -0.55 8.24 8.71 1d2sA1 VAL 116 HA -0.03 0.31 1.12 -0.75 4.13 4.77 1d2sA1 VAL 116 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 1d2sA1 VAL 116 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.86 1d2sA1 VAL 116 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.78 1d2sA1 ASP 117 H 0.00 0.81 0.31 -0.55 8.40 8.98 1d2sA1 ASP 117 HA 0.02 -0.05 0.44 -0.75 4.63 4.28 1d2sA1 ASP 117 HB2 0.05 0.10 -0.04 -0.04 2.71 2.78 1d2sA1 ASP 117 HB3 0.05 0.01 0.25 -0.04 2.70 2.96 1d2sA1 GLY 118 H -0.02 0.07 -0.38 -0.55 8.43 7.55 1d2sA1 GLY 118 HA2 -0.03 -0.03 0.17 -0.51 4.01 3.61 1d2sA1 GLY 118 HA3 -0.02 0.12 0.47 -0.51 4.01 4.07 1d2sA1 GLU 119 H -0.01 0.63 -0.33 -0.55 8.60 8.35 1d2sA1 GLU 119 HA -0.01 0.17 0.86 -0.75 4.29 4.56 1d2sA1 GLU 119 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 1d2sA1 GLU 119 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.89 1d2sA1 GLU 119 HG2 -0.00 0.26 0.11 -0.04 2.34 2.66 1d2sA1 GLU 119 HG3 -0.01 -0.07 -0.18 -0.04 2.34 2.04 1d2sA1 GLU 120 H -0.01 0.14 0.17 -0.55 8.60 8.35 1d2sA1 GLU 120 HA -0.01 0.09 0.67 -0.75 4.29 4.29 1d2sA1 GLU 120 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 1d2sA1 GLU 120 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.05 1d2sA1 GLU 120 HG2 -0.00 -0.05 -0.33 -0.04 2.34 1.92 1d2sA1 GLU 120 HG3 -0.00 0.05 -0.03 -0.04 2.34 2.32 1d2sA1 VAL 121 H 0.00 0.66 0.48 -0.55 8.24 8.84 1d2sA1 VAL 121 HA -0.00 0.21 0.91 -0.75 4.13 4.50 1d2sA1 VAL 121 HB -0.00 -0.10 0.15 -0.04 2.12 2.12 1d2sA1 VAL 121 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 1d2sA1 VAL 121 HG23 0.00 0.03 -0.14 -0.04 0.95 0.80 1d2sA1 LEU 122 H 0.01 0.27 0.24 -0.55 8.37 8.33 1d2sA1 LEU 122 HA 0.01 0.13 0.71 -0.75 4.35 4.45 1d2sA1 LEU 122 HB2 0.01 0.13 -0.42 -0.04 1.64 1.32 1d2sA1 LEU 122 HB3 0.03 -0.08 -0.09 -0.04 1.64 1.45 1d2sA1 LEU 122 HG 0.02 -0.05 -0.42 -0.04 1.64 1.15 1d2sA1 LEU 122 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1d2sA1 LEU 122 HD23 0.03 0.01 -0.23 -0.04 0.89 0.65 1d2sA1 ARG 123 H 0.01 0.28 0.05 -0.55 8.46 8.24 1d2sA1 ARG 123 HA 0.01 0.24 0.92 -0.75 4.34 4.76 1d2sA1 ARG 123 HB2 -0.00 0.00 -0.15 -0.04 1.90 1.70 1d2sA1 ARG 123 HB3 -0.00 0.00 0.06 -0.04 1.80 1.81 1d2sA1 ARG 123 HG2 -0.01 -0.06 -0.34 -0.04 1.67 1.22 1d2sA1 ARG 123 HG3 -0.01 0.00 -0.25 -0.04 1.67 1.37 1d2sA1 ARG 123 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.08 1d2sA1 ARG 123 HD3 -0.02 0.00 -0.13 -0.04 3.22 3.04 1d2sA1 LEU 124 H 0.02 0.78 0.21 -0.55 8.37 8.84 1d2sA1 LEU 124 HA 0.01 0.13 0.73 -0.75 4.35 4.46 1d2sA1 LEU 124 HB2 0.04 -0.09 0.21 -0.04 1.64 1.76 1d2sA1 LEU 124 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 1d2sA1 LEU 124 HG 0.04 -0.00 -0.09 -0.04 1.64 1.55 1d2sA1 LEU 124 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.84 1d2sA1 LEU 124 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 1d2sA1 ARG 125 H -0.00 0.23 0.12 -0.55 8.46 8.25 1d2sA1 ARG 125 HA -0.03 0.03 0.71 -0.75 4.34 4.30 1d2sA1 ARG 125 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 1d2sA1 ARG 125 HB3 -0.02 0.00 0.00 -0.04 1.80 1.74 1d2sA1 ARG 125 HG2 -0.02 -0.03 -0.14 -0.04 1.67 1.45 1d2sA1 ARG 125 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.51 1d2sA1 ARG 125 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1d2sA1 ARG 125 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1d2sA1 GLN 126 H -0.05 0.06 -0.01 -0.55 8.47 7.92 1d2sA1 GLN 126 HA -0.07 -0.03 0.30 -0.75 4.36 3.80 1d2sA1 GLN 126 HB2 -0.00 0.19 -0.06 -0.04 2.15 2.23 1d2sA1 GLN 126 HB3 0.00 0.01 0.17 -0.04 2.02 2.16 1d2sA1 GLN 126 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.33 1d2sA1 GLN 126 HG3 -0.02 -0.13 -0.18 -0.04 2.39 2.02 1d2sA1 GLN 126 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1d2sA1 GLN 126 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 1d2sA1 VAL 127 H -0.07 0.44 0.00 -0.55 8.24 8.06 1d2sA1 VAL 127 HA 0.07 0.22 0.68 -0.75 4.13 4.34 1d2sA1 VAL 127 HB 0.04 -0.07 -0.06 -0.04 2.12 2.00 1d2sA1 VAL 127 HG13 0.01 0.02 -0.39 -0.04 0.97 0.57 1d2sA1 VAL 127 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.78 1d2sA1 SER 128 H -0.24 0.34 0.08 -0.55 8.46 8.10 1d2sA1 SER 128 HA -0.47 0.08 0.90 -0.75 4.49 4.24 1d2sA1 SER 128 HB2 -0.13 -0.03 -0.37 -0.04 3.95 3.39 1d2sA1 SER 128 HB3 -0.21 -0.01 -0.07 -0.04 3.93 3.60 1d2sA1 GLY 129 H -2.58 0.08 -0.00 -0.55 8.43 5.39 1d2sA1 GLY 129 HA2 -0.67 0.19 0.52 -0.51 4.01 3.53 1d2sA1 GLY 129 HA3 -1.19 0.06 0.13 -0.51 4.01 2.51 1d2sA1 HIS 136 HA 0.06 -0.00 0.26 -0.75 4.63 4.20 1d2sA1 HIS 136 HB2 0.08 -0.02 0.40 -0.04 3.26 3.68 1d2sA1 HIS 136 HB3 0.09 0.01 0.15 -0.04 3.20 3.40 1d2sA1 HIS 136 HD2 0.10 -0.02 -0.03 -0.04 6.97 6.97 1d2sA1 HIS 136 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1d2sA1 PRO 137 HA 0.09 0.05 0.58 -0.51 4.44 4.65 1d2sA1 PRO 137 HB2 0.05 -0.02 0.05 -0.04 2.28 2.32 1d2sA1 PRO 137 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1d2sA1 PRO 137 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1d2sA1 PRO 137 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1d2sA1 PRO 137 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 1d2sA1 PRO 137 HD3 0.04 0.20 0.19 -0.04 3.65 4.04 1d2sA1 ILE 138 H 0.10 0.21 -0.03 -0.55 8.25 7.98 1d2sA1 ILE 138 HA 0.11 0.28 1.34 -0.75 4.18 5.16 1d2sA1 ILE 138 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 1d2sA1 ILE 138 HG12 0.06 0.06 -0.05 -0.04 1.49 1.52 1d2sA1 ILE 138 HG13 0.06 -0.09 -0.34 -0.04 1.21 0.80 1d2sA1 ILE 138 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.74 1d2sA1 ILE 138 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1d2sA1 MET 139 H 0.18 0.48 0.34 -0.55 8.47 8.92 1d2sA1 MET 139 HA 0.14 0.37 1.10 -0.75 4.52 5.38 1d2sA1 MET 139 HB2 0.09 0.01 0.01 -0.04 2.15 2.22 1d2sA1 MET 139 HB3 0.14 -0.09 0.11 -0.04 2.03 2.14 1d2sA1 MET 139 HG2 0.08 -0.05 -0.24 -0.04 2.63 2.38 1d2sA1 MET 139 HG3 0.09 0.19 0.09 -0.04 2.56 2.89 1d2sA1 MET 139 HE3 0.03 0.01 -0.10 -0.04 2.10 2.00 1d2sA1 ARG 140 H 0.17 0.50 0.32 -0.55 8.46 8.89 1d2sA1 ARG 140 HA 0.21 0.34 1.13 -0.75 4.34 5.27 1d2sA1 ARG 140 HB2 0.19 -0.10 0.07 -0.04 1.90 2.03 1d2sA1 ARG 140 HB3 0.13 0.02 -0.02 -0.04 1.80 1.90 1d2sA1 ARG 140 HG2 0.10 0.01 -0.11 -0.04 1.67 1.63 1d2sA1 ARG 140 HG3 0.13 0.01 -0.23 -0.04 1.67 1.54 1d2sA1 ARG 140 HD2 0.08 0.01 -0.11 -0.04 3.22 3.16 1d2sA1 ARG 140 HD3 0.08 0.00 -0.12 -0.04 3.22 3.14 1d2sA1 ILE 141 H 0.20 0.70 0.34 -0.55 8.25 8.94 1d2sA1 ILE 141 HA 0.16 0.31 1.00 -0.75 4.18 4.89 1d2sA1 ILE 141 HB 0.14 -0.07 0.15 -0.04 1.89 2.08 1d2sA1 ILE 141 HG12 0.15 -0.03 -0.33 -0.04 1.49 1.24 1d2sA1 ILE 141 HG13 0.04 -0.06 -0.13 -0.04 1.21 1.02 1d2sA1 ILE 141 HG23 -0.38 -0.00 -0.17 -0.04 0.93 0.34 1d2sA1 ILE 141 HD13 0.11 0.02 0.01 -0.04 0.88 0.98 1d2sA1 ALA 142 H 0.20 0.73 0.34 -0.55 8.40 9.12 1d2sA1 ALA 142 HA -0.05 0.28 1.10 -0.75 4.34 4.92 1d2sA1 ALA 142 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 1d2sA1 LEU 143 H -0.13 0.54 0.31 -0.55 8.37 8.53 1d2sA1 LEU 143 HA -0.12 0.21 1.10 -0.75 4.35 4.78 1d2sA1 LEU 143 HB2 -0.13 -0.10 0.17 -0.04 1.64 1.53 1d2sA1 LEU 143 HB3 -0.13 0.09 0.11 -0.04 1.64 1.66 1d2sA1 LEU 143 HG -0.45 -0.01 -0.11 -0.04 1.64 1.03 1d2sA1 LEU 143 HD13 -0.23 -0.00 -0.09 -0.04 0.93 0.57 1d2sA1 LEU 143 HD23 -1.41 0.01 -0.21 -0.04 0.89 -0.77 1d2sA1 GLY 144 H 0.01 0.64 0.13 -0.55 8.43 8.67 1d2sA1 GLY 144 HA2 0.01 0.31 0.48 -0.51 4.01 4.30 1d2sA1 GLY 144 HA3 -0.00 0.16 0.50 -0.51 4.01 4.16 1d2sA1 GLY 145 H -0.03 0.25 -0.42 -0.55 8.43 7.69 1d2sA1 GLY 145 HA2 -0.08 0.05 0.21 -0.51 4.01 3.68 1d2sA1 GLY 145 HA3 -0.09 0.04 0.07 -0.51 4.01 3.52 1d2sA1 LEU 146 H -0.23 0.20 0.05 -0.55 8.37 7.84 1d2sA1 LEU 146 HA -0.74 0.15 0.62 -0.75 4.35 3.63 1d2sA1 LEU 146 HB2 -0.48 0.20 -0.07 -0.04 1.64 1.25 1d2sA1 LEU 146 HB3 -1.17 -0.06 -0.01 -0.04 1.64 0.35 1d2sA1 LEU 146 HG -0.21 -0.06 -0.13 -0.04 1.64 1.20 1d2sA1 LEU 146 HD13 -0.19 0.02 -0.15 -0.04 0.93 0.56 1d2sA1 LEU 146 HD23 -0.20 0.02 -0.19 -0.04 0.89 0.48 1d2sA1 LEU 147 H -1.81 0.15 0.03 -0.55 8.37 6.19 1d2sA1 LEU 147 HA -0.30 0.23 0.71 -0.75 4.35 4.23 1d2sA1 LEU 147 HB2 -0.32 -0.02 -0.00 -0.04 1.64 1.26 1d2sA1 LEU 147 HB3 -0.11 0.01 0.10 -0.04 1.64 1.60 1d2sA1 LEU 147 HG -0.32 -0.06 -0.32 -0.04 1.64 0.90 1d2sA1 LEU 147 HD13 0.14 -0.00 -0.17 -0.04 0.93 0.86 1d2sA1 LEU 147 HD23 -0.11 0.05 -0.15 -0.04 0.89 0.63 1d2sA1 PHE 148 H -0.60 0.26 -0.23 -0.55 8.34 7.22 1d2sA1 PHE 148 HA -0.16 0.12 0.42 -0.75 4.62 4.24 1d2sA1 PHE 148 HB2 -0.19 0.04 0.11 -0.04 3.15 3.06 1d2sA1 PHE 148 HB3 -0.19 0.06 0.02 -0.04 3.06 2.92 1d2sA1 PHE 148 HD2 -0.27 0.11 -0.30 -0.04 7.28 6.79 1d2sA1 PHE 148 HE2 -1.00 -0.03 -0.21 -0.04 7.38 6.10 1d2sA1 PHE 148 HZ -2.71 -0.05 -0.16 -0.04 7.32 4.35 1d2sA1 PRO 149 HA -0.02 0.11 0.52 -0.51 4.44 4.55 1d2sA1 PRO 149 HB2 -0.02 -0.06 -0.05 -0.04 2.28 2.11 1d2sA1 PRO 149 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1d2sA1 PRO 149 HG2 -0.03 0.07 0.05 -0.04 2.03 2.07 1d2sA1 PRO 149 HG3 -0.01 0.08 0.05 -0.04 2.03 2.10 1d2sA1 PRO 149 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 1d2sA1 PRO 149 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 1d2sA1 ALA 150 H -0.02 0.18 0.21 -0.55 8.40 8.22 1d2sA1 ALA 150 HA 0.02 0.09 0.22 -0.75 4.34 3.92 1d2sA1 ALA 150 HB3 -0.02 0.04 0.18 -0.04 1.41 1.57 1d2sA1 SER 151 H -0.01 0.03 -0.22 -0.55 8.46 7.72 1d2sA1 SER 151 HA -0.01 0.13 0.61 -0.75 4.49 4.46 1d2sA1 SER 151 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1d2sA1 SER 151 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.92 1d2sA1 ASN 152 H -0.05 0.49 -0.38 -0.55 8.53 8.04 1d2sA1 ASN 152 HA -0.18 0.11 0.50 -0.75 4.76 4.44 1d2sA1 ASN 152 HB2 -0.39 0.17 -0.03 -0.04 2.88 2.59 1d2sA1 ASN 152 HB3 -1.11 0.00 -0.04 -0.04 2.79 1.60 1d2sA1 ASN 152 HD21 -0.12 -0.03 -0.04 -0.04 7.03 6.80 1d2sA1 ASN 152 HD22 -0.11 -0.05 -0.05 -0.04 7.74 7.48 1d2sA1 LEU 153 H 0.00 0.22 -0.46 -0.55 8.37 7.58 1d2sA1 LEU 153 HA 0.02 0.02 0.48 -0.75 4.35 4.12 1d2sA1 LEU 153 HB2 0.07 0.15 -0.24 -0.04 1.64 1.58 1d2sA1 LEU 153 HB3 0.17 -0.11 -0.28 -0.04 1.64 1.37 1d2sA1 LEU 153 HG 0.13 -0.03 -0.07 -0.04 1.64 1.62 1d2sA1 LEU 153 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 1d2sA1 LEU 153 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1d2sA1 ARG 154 H 0.52 0.07 -0.00 -0.55 8.46 8.50 1d2sA1 ARG 154 HA 0.16 0.11 0.32 -0.75 4.34 4.17 1d2sA1 ARG 154 HB2 0.22 -0.06 0.04 -0.04 1.90 2.05 1d2sA1 ARG 154 HB3 0.13 0.00 -0.09 -0.04 1.80 1.79 1d2sA1 ARG 154 HG2 0.22 0.03 -0.03 -0.04 1.67 1.86 1d2sA1 ARG 154 HG3 0.45 -0.02 -0.01 -0.04 1.67 2.05 1d2sA1 ARG 154 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.23 1d2sA1 ARG 154 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 1d2sA1 LEU 155 H 0.15 0.07 -0.34 -0.55 8.37 7.70 1d2sA1 LEU 155 HA 0.05 0.21 0.71 -0.75 4.35 4.57 1d2sA1 LEU 155 HB2 0.06 -0.01 -0.13 -0.04 1.64 1.51 1d2sA1 LEU 155 HB3 0.07 -0.08 0.04 -0.04 1.64 1.63 1d2sA1 LEU 155 HG 0.04 0.14 -0.15 -0.04 1.64 1.63 1d2sA1 LEU 155 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1d2sA1 LEU 155 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1d2sA1 PRO 156 HA 0.04 0.06 0.48 -0.51 4.44 4.51 1d2sA1 PRO 156 HB2 0.02 -0.06 -0.05 -0.04 2.28 2.14 1d2sA1 PRO 156 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.91 1d2sA1 PRO 156 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 1d2sA1 PRO 156 HG3 0.02 0.16 0.04 -0.04 2.03 2.21 1d2sA1 PRO 156 HD2 0.03 0.02 0.10 -0.04 3.68 3.79 1d2sA1 PRO 156 HD3 0.04 0.33 -0.22 -0.04 3.65 3.76 1d2sA1 LEU 157 H 0.02 0.24 0.21 -0.55 8.37 8.30 1d2sA1 LEU 157 HA 0.02 0.13 0.35 -0.75 4.35 4.09 1d2sA1 LEU 157 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 1d2sA1 LEU 157 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 1d2sA1 LEU 157 HG 0.03 0.04 -0.15 -0.04 1.64 1.52 1d2sA1 LEU 157 HD13 0.00 -0.01 -0.44 -0.04 0.93 0.45 1d2sA1 LEU 157 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 1d2sA1 VAL 158 H 0.01 0.16 0.04 -0.55 8.24 7.90 1d2sA1 VAL 158 HA -0.00 0.12 0.71 -0.75 4.13 4.20 1d2sA1 VAL 158 HB 0.01 0.01 0.14 -0.04 2.12 2.24 1d2sA1 VAL 158 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.91 1d2sA1 VAL 158 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 1d2sA1 PRO 159 HA -0.01 -0.04 0.28 -0.51 4.44 4.15 1d2sA1 PRO 159 HB2 -0.05 0.12 0.01 -0.04 2.28 2.32 1d2sA1 PRO 159 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 1d2sA1 PRO 159 HG2 -0.04 0.17 0.19 -0.04 2.03 2.32 1d2sA1 PRO 159 HG3 -0.05 -0.05 0.13 -0.04 2.03 2.02 1d2sA1 PRO 159 HD2 -0.02 0.06 0.30 -0.04 3.68 3.99 1d2sA1 PRO 159 HD3 -0.02 0.32 0.30 -0.04 3.65 4.21 1d2sA1 ALA 160 H -0.01 0.04 -0.14 -0.55 8.40 7.75 1d2sA1 ALA 160 HA 0.00 0.07 0.29 -0.75 4.34 3.94 1d2sA1 ALA 160 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1d2sA1 LEU 161 H 0.02 0.26 0.16 -0.55 8.37 8.27 1d2sA1 LEU 161 HA 0.04 0.23 0.95 -0.75 4.35 4.81 1d2sA1 LEU 161 HB2 0.03 0.00 -0.20 -0.04 1.64 1.43 1d2sA1 LEU 161 HB3 0.04 0.00 0.05 -0.04 1.64 1.70 1d2sA1 LEU 161 HG 0.05 0.00 -0.43 -0.04 1.64 1.22 1d2sA1 LEU 161 HD13 0.05 -0.03 -0.49 -0.04 0.93 0.42 1d2sA1 LEU 161 HD23 0.04 -0.01 -0.39 -0.04 0.89 0.49 1d2sA1 ASP 162 H 0.05 0.21 -0.02 -0.55 8.40 8.09 1d2sA1 ASP 162 HA 0.08 0.09 0.70 -0.75 4.63 4.76 1d2sA1 ASP 162 HB2 0.08 0.00 0.19 -0.04 2.71 2.94 1d2sA1 ASP 162 HB3 0.08 0.00 0.09 -0.04 2.70 2.83 1d2sA1 GLY 163 H 0.09 0.37 0.28 -0.55 8.43 8.62 1d2sA1 GLY 163 HA2 -0.01 0.08 0.73 -0.51 4.01 4.31 1d2sA1 GLY 163 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1d2sA1 CYS 164 H -0.11 0.62 0.43 -0.55 8.50 8.89 1d2sA1 CYS 164 HA 0.02 0.35 1.11 -0.75 4.58 5.32 1d2sA1 CYS 164 HB2 -0.24 -0.03 0.06 -0.04 2.97 2.72 1d2sA1 CYS 164 HB3 0.19 -0.00 -0.06 -0.04 2.97 3.06 1d2sA1 LEU 165 H 0.19 0.53 0.42 -0.55 8.37 8.96 1d2sA1 LEU 165 HA 0.37 0.36 1.05 -0.75 4.35 5.38 1d2sA1 LEU 165 HB2 0.14 0.01 -0.11 -0.04 1.64 1.64 1d2sA1 LEU 165 HB3 0.15 -0.05 0.10 -0.04 1.64 1.81 1d2sA1 LEU 165 HG 0.23 0.01 -0.07 -0.04 1.64 1.77 1d2sA1 LEU 165 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 1d2sA1 LEU 165 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 1d2sA1 ARG 166 H 0.22 0.61 0.39 -0.55 8.46 9.12 1d2sA1 ARG 166 HA 0.04 0.16 0.69 -0.75 4.34 4.47 1d2sA1 ARG 166 HB2 -0.17 0.10 -0.11 -0.04 1.90 1.68 1d2sA1 ARG 166 HB3 -0.09 -0.02 -0.36 -0.04 1.80 1.29 1d2sA1 ARG 166 HG2 -0.78 -0.02 -0.15 -0.04 1.67 0.68 1d2sA1 ARG 166 HG3 -0.42 -0.01 -0.29 -0.04 1.67 0.90 1d2sA1 ARG 166 HD2 -0.55 0.04 -0.19 -0.04 3.22 2.48 1d2sA1 ARG 166 HD3 -1.51 0.01 -0.19 -0.04 3.22 1.50 1d2sA1 ARG 167 H -0.06 0.24 0.16 -0.55 8.46 8.25 1d2sA1 ARG 167 HA -0.07 0.04 0.33 -0.75 4.34 3.90 1d2sA1 ARG 167 HB2 -0.13 0.03 -0.21 -0.04 1.90 1.55 1d2sA1 ARG 167 HB3 -0.10 0.01 0.16 -0.04 1.80 1.82 1d2sA1 ARG 167 HG2 -0.12 0.03 0.04 -0.04 1.67 1.58 1d2sA1 ARG 167 HG3 -0.20 -0.03 -0.08 -0.04 1.67 1.32 1d2sA1 ARG 167 HD2 -0.17 0.01 -0.04 -0.04 3.22 2.98 1d2sA1 ARG 167 HD3 -0.18 -0.01 -0.07 -0.04 3.22 2.91 1d2sA1 ASP 168 H 0.01 0.04 -0.09 -0.55 8.40 7.82 1d2sA1 ASP 168 HA -0.19 0.43 0.78 -0.75 4.63 4.90 1d2sA1 ASP 168 HB2 -0.17 -0.00 -0.14 -0.04 2.71 2.36 1d2sA1 ASP 168 HB3 0.17 0.01 -0.08 -0.04 2.70 2.75 1d2sA1 SER 169 H -0.85 0.53 0.26 -0.55 8.46 7.86 1d2sA1 SER 169 HA -0.18 0.07 0.73 -0.75 4.49 4.35 1d2sA1 SER 169 HB2 -0.16 0.03 -0.18 -0.04 3.95 3.60 1d2sA1 SER 169 HB3 -0.26 -0.04 0.14 -0.04 3.93 3.73 1d2sA1 TRP 170 H 0.06 0.20 0.10 -0.55 7.97 7.78 1d2sA1 TRP 170 HA -0.11 0.09 0.98 -0.75 4.62 4.83 1d2sA1 TRP 170 HB2 0.19 0.00 0.05 -0.04 3.23 3.43 1d2sA1 TRP 170 HB3 -0.01 0.02 -0.05 -0.04 3.23 3.16 1d2sA1 TRP 170 HD1 0.04 0.03 -0.14 -0.04 7.22 7.11 1d2sA1 TRP 170 HE1 -0.02 0.02 -0.20 -0.04 10.20 9.96 1d2sA1 TRP 170 HE3 -0.43 -0.01 -0.03 -0.04 7.59 7.07 1d2sA1 TRP 170 HZ2 -0.23 0.01 -0.12 -0.04 7.44 7.06 1d2sA1 TRP 170 HZ3 -1.70 -0.01 -0.13 -0.04 7.13 5.26 1d2sA1 TRP 170 HH2 -0.73 0.02 -0.16 -0.04 7.19 6.29 1d2sA1 LEU 171 H -0.07 0.19 0.15 -0.55 8.37 8.08 1d2sA1 LEU 171 HA -0.14 0.16 0.41 -0.75 4.35 4.02 1d2sA1 LEU 171 HB2 -0.97 0.08 -0.24 -0.04 1.64 0.46 1d2sA1 LEU 171 HB3 -0.40 -0.07 0.20 -0.04 1.64 1.34 1d2sA1 LEU 171 HG -0.24 -0.07 -0.10 -0.04 1.64 1.19 1d2sA1 LEU 171 HD13 -0.63 0.00 -0.15 -0.04 0.93 0.12 1d2sA1 LEU 171 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.65 1d2sA1 ASP 172 H -0.13 0.15 0.19 -0.55 8.40 8.06 1d2sA1 ASP 172 HA 0.03 0.10 0.92 -0.75 4.63 4.94 1d2sA1 ASP 172 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 1d2sA1 ASP 172 HB3 0.07 0.03 0.25 -0.04 2.70 3.01 1d2sA1 LYS 173 H 0.09 0.23 0.17 -0.55 8.42 8.36 1d2sA1 LYS 173 HA 0.21 0.12 0.43 -0.75 4.32 4.32 1d2sA1 LYS 173 HB2 0.10 0.04 0.15 -0.04 1.87 2.12 1d2sA1 LYS 173 HB3 0.06 -0.02 0.15 -0.04 1.79 1.94 1d2sA1 LYS 173 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 1d2sA1 LYS 173 HG3 0.05 0.03 -0.02 -0.04 1.46 1.47 1d2sA1 LYS 173 HD2 0.06 0.01 0.14 -0.04 1.69 1.86 1d2sA1 LYS 173 HD3 0.13 0.00 0.07 -0.04 1.68 1.84 1d2sA1 LYS 173 HE2 0.05 -0.01 0.02 -0.04 2.99 3.02 1d2sA1 LYS 173 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1d2sA1 GLN 174 H 0.07 0.02 -0.16 -0.55 8.47 7.85 1d2sA1 GLN 174 HA 0.04 0.12 0.41 -0.75 4.36 4.17 1d2sA1 GLN 174 HB2 0.04 -0.05 0.07 -0.04 2.15 2.18 1d2sA1 GLN 174 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1d2sA1 GLN 174 HG2 0.03 0.02 0.03 -0.04 2.40 2.43 1d2sA1 GLN 174 HG3 0.03 -0.05 0.06 -0.04 2.39 2.38 1d2sA1 GLN 174 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1d2sA1 GLN 174 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1d2sA1 ALA 175 H 0.15 0.38 -0.36 -0.55 8.40 8.03 1d2sA1 ALA 175 HA 0.09 0.17 0.74 -0.75 4.34 4.59 1d2sA1 ALA 175 HB3 0.17 0.06 -0.06 -0.04 1.41 1.53 1d2sA1 GLU 176 H 0.10 0.37 -0.23 -0.55 8.60 8.29 1d2sA1 GLU 176 HA -0.52 0.07 0.56 -0.75 4.29 3.63 1d2sA1 GLU 176 HB2 -0.03 -0.05 0.16 -0.04 2.09 2.12 1d2sA1 GLU 176 HB3 -0.08 0.04 0.15 -0.04 1.99 2.05 1d2sA1 GLU 176 HG2 -0.31 -0.03 -0.14 -0.04 2.34 1.82 1d2sA1 GLU 176 HG3 -0.98 0.01 0.03 -0.04 2.34 1.36 1d2sA1 ILE 177 H -0.22 0.58 0.41 -0.55 8.25 8.47 1d2sA1 ILE 177 HA -0.04 0.12 0.60 -0.75 4.18 4.11 1d2sA1 ILE 177 HB -0.07 -0.06 -0.02 -0.04 1.89 1.71 1d2sA1 ILE 177 HG12 0.00 0.02 -0.02 -0.04 1.49 1.45 1d2sA1 ILE 177 HG13 -0.00 -0.03 -0.07 -0.04 1.21 1.07 1d2sA1 ILE 177 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1d2sA1 ILE 177 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 1d2sA1 SER 178 H -0.18 0.33 0.29 -0.55 8.46 8.35 1d2sA1 SER 178 HA -0.07 0.14 0.48 -0.75 4.49 4.29 1d2sA1 SER 178 HB2 -0.05 0.03 0.06 -0.04 3.95 3.95 1d2sA1 SER 178 HB3 -0.04 0.13 0.02 -0.04 3.93 4.00 1d2sA1 ALA 179 H -0.06 0.29 0.23 -0.55 8.40 8.32 1d2sA1 ALA 179 HA -0.09 0.27 0.90 -0.75 4.34 4.67 1d2sA1 ALA 179 HB3 -0.06 0.00 0.07 -0.04 1.41 1.39 1d2sA1 SER 180 H -0.05 0.66 0.40 -0.55 8.46 8.92 1d2sA1 SER 180 HA -0.03 0.20 1.00 -0.75 4.49 4.90 1d2sA1 SER 180 HB2 -0.03 -0.04 -0.10 -0.04 3.95 3.74 1d2sA1 SER 180 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 1d2sA1 ALA 181 H -0.02 0.28 0.17 -0.55 8.40 8.28 1d2sA1 ALA 181 HA -0.03 0.17 0.65 -0.75 4.34 4.37 1d2sA1 ALA 181 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 1d2sA1 PRO 182 HA -0.02 0.05 0.50 -0.51 4.44 4.46 1d2sA1 PRO 182 HB2 -0.02 -0.00 -0.08 -0.04 2.28 2.14 1d2sA1 PRO 182 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.97 1d2sA1 PRO 182 HG2 -0.03 0.23 -0.01 -0.04 2.03 2.18 1d2sA1 PRO 182 HG3 -0.03 -0.04 -0.06 -0.04 2.03 1.86 1d2sA1 PRO 182 HD2 -0.02 0.19 0.15 -0.04 3.68 3.96 1d2sA1 PRO 182 HD3 -0.03 0.06 -0.07 -0.04 3.65 3.57 1d2sA1 THR 183 H -0.01 0.32 -0.07 -0.55 8.28 7.97 1d2sA1 THR 183 HA -0.01 0.11 0.56 -0.75 4.39 4.31 1d2sA1 THR 183 HB -0.00 0.08 0.03 -0.04 4.32 4.39 1d2sA1 THR 183 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1d2sA1 SER 184 H 0.00 0.07 0.10 -0.55 8.46 8.08 1d2sA1 SER 184 HA 0.01 0.14 0.67 -0.75 4.49 4.56 1d2sA1 SER 184 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1d2sA1 SER 184 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1d2sA1 LEU 185 H 0.02 0.08 0.15 -0.55 8.37 8.07 1d2sA1 LEU 185 HA 0.04 0.10 0.43 -0.75 4.35 4.17 1d2sA1 LEU 185 HB2 0.04 -0.05 0.06 -0.04 1.64 1.65 1d2sA1 LEU 185 HB3 0.05 0.02 -0.07 -0.04 1.64 1.60 1d2sA1 LEU 185 HG 0.02 -0.02 0.08 -0.04 1.64 1.68 1d2sA1 LEU 185 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1d2sA1 LEU 185 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 1d2sA1 ARG 186 H 0.09 0.19 0.22 -0.55 8.46 8.41 1d2sA1 ARG 186 HA 0.08 0.14 0.90 -0.75 4.34 4.71 1d2sA1 ARG 186 HB2 0.15 -0.02 0.17 -0.04 1.90 2.15 1d2sA1 ARG 186 HB3 0.10 0.05 0.10 -0.04 1.80 2.01 1d2sA1 ARG 186 HG2 0.02 0.04 -0.06 -0.04 1.67 1.63 1d2sA1 ARG 186 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1d2sA1 ARG 186 HD2 -0.07 -0.01 0.10 -0.04 3.22 3.20 1d2sA1 ARG 186 HD3 -0.06 0.02 0.06 -0.04 3.22 3.19 1d2sA1 SER 187 H 0.10 0.12 0.19 -0.55 8.46 8.32 1d2sA1 SER 187 HA 0.07 0.18 0.59 -0.75 4.49 4.58 1d2sA1 SER 187 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 1d2sA1 SER 187 HB3 0.07 -0.03 0.14 -0.04 3.93 4.07 1d2sA1 CYS 188 H 0.01 0.70 0.22 -0.55 8.50 8.88 1d2sA1 CYS 188 HA -0.26 0.20 0.52 -0.75 4.58 4.29 1d2sA1 CYS 188 HB2 -0.03 0.02 -0.28 -0.04 2.97 2.64 1d2sA1 CYS 188 HB3 -0.04 -0.00 -0.05 -0.04 2.97 2.84