============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 38.315 15.068 142.934 -99.200 -91.000 PHE 24 1.000 34.247 19.585 142.733 -99.200 -91.000 PHE 25 1.000 26.618 15.785 138.890 -99.200 -91.000 TRP 28 1.040 21.303 18.804 145.962 -99.200 -91.000 TRP6 28 1.020 22.281 20.953 146.150 -99.200 -91.000 PHE 38 1.000 29.388 26.059 127.120 -99.200 -91.000 TYR 39 0.840 32.101 19.846 132.590 -99.200 -91.000 TYR 46 0.840 37.366 24.404 124.266 -99.200 -91.000 PHE 51 1.000 36.068 19.387 129.429 -99.200 -91.000 PHE 74 1.000 31.141 24.224 135.737 -99.200 -91.000 TYR 77 0.840 41.318 19.942 140.846 -99.200 -91.000 TYR 101 0.840 43.816 27.105 133.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1syrJ1 VAL 10 HA -0.01 -0.04 0.22 -0.75 4.13 3.55 1syrJ1 VAL 10 HB -0.08 0.03 0.00 -0.04 2.12 2.03 1syrJ1 VAL 10 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 1syrJ1 VAL 10 HG23 0.11 0.03 -0.31 -0.04 0.95 0.74 1syrJ1 LYS 11 H 0.03 0.16 0.13 -0.55 8.42 8.19 1syrJ1 LYS 11 HA 0.03 -0.03 0.22 -0.75 4.32 3.78 1syrJ1 LYS 11 HB2 0.02 0.02 0.12 -0.04 1.87 2.00 1syrJ1 LYS 11 HB3 0.04 0.07 0.17 -0.04 1.79 2.04 1syrJ1 LYS 11 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 1syrJ1 LYS 11 HG3 0.04 -0.04 -0.47 -0.04 1.46 0.95 1syrJ1 LYS 11 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 1syrJ1 LYS 11 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 1syrJ1 LYS 11 HE2 0.02 -0.09 -0.06 -0.04 2.99 2.82 1syrJ1 LYS 11 HE3 0.03 0.25 -0.12 -0.04 2.99 3.11 1syrJ1 ILE 12 H 0.04 0.15 0.17 -0.55 8.25 8.06 1syrJ1 ILE 12 HA 0.10 0.16 1.05 -0.75 4.18 4.74 1syrJ1 ILE 12 HB 0.07 -0.03 0.18 -0.04 1.89 2.06 1syrJ1 ILE 12 HG12 0.07 -0.08 -0.01 -0.04 1.49 1.43 1syrJ1 ILE 12 HG13 0.03 0.21 -0.05 -0.04 1.21 1.36 1syrJ1 ILE 12 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.86 1syrJ1 ILE 12 HD13 0.03 -0.01 -0.00 -0.04 0.88 0.85 1syrJ1 VAL 13 H 0.09 0.63 0.28 -0.55 8.24 8.69 1syrJ1 VAL 13 HA 0.06 0.05 0.59 -0.75 4.13 4.08 1syrJ1 VAL 13 HB 0.13 0.03 0.09 -0.04 2.12 2.33 1syrJ1 VAL 13 HG13 0.15 -0.06 -0.08 -0.04 0.97 0.94 1syrJ1 VAL 13 HG23 0.06 0.04 -0.08 -0.04 0.95 0.93 1syrJ1 THR 14 H 0.05 0.06 0.19 -0.55 8.28 8.03 1syrJ1 THR 14 HA 0.03 0.21 0.86 -0.75 4.39 4.74 1syrJ1 THR 14 HB 0.03 -0.00 0.13 -0.04 4.32 4.43 1syrJ1 THR 14 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 1syrJ1 SER 15 H 0.06 0.14 0.13 -0.55 8.46 8.24 1syrJ1 SER 15 HA 0.02 0.21 0.55 -0.75 4.49 4.51 1syrJ1 SER 15 HB2 0.02 -0.05 0.16 -0.04 3.95 4.05 1syrJ1 SER 15 HB3 0.02 0.25 -0.06 -0.04 3.93 4.10 1syrJ1 GLN 16 H 0.02 0.23 0.15 -0.55 8.47 8.33 1syrJ1 GLN 16 HA 0.06 0.12 0.49 -0.75 4.36 4.28 1syrJ1 GLN 16 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 1syrJ1 GLN 16 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1syrJ1 GLN 16 HG2 0.07 0.03 -0.14 -0.04 2.40 2.32 1syrJ1 GLN 16 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1syrJ1 GLN 16 HE21 0.00 0.07 -0.04 -0.04 6.97 6.97 1syrJ1 GLN 16 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 1syrJ1 ALA 17 H 0.04 0.11 -0.01 -0.55 8.40 8.00 1syrJ1 ALA 17 HA 0.04 0.13 0.41 -0.75 4.34 4.17 1syrJ1 ALA 17 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 1syrJ1 GLU 18 H 0.05 -0.01 -0.42 -0.55 8.60 7.68 1syrJ1 GLU 18 HA 0.02 0.12 0.37 -0.75 4.29 4.04 1syrJ1 GLU 18 HB2 0.05 -0.13 0.09 -0.04 2.09 2.06 1syrJ1 GLU 18 HB3 0.06 0.02 -0.02 -0.04 1.99 2.02 1syrJ1 GLU 18 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1syrJ1 GLU 18 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 1syrJ1 PHE 19 H 0.19 0.38 -0.12 -0.55 8.34 8.23 1syrJ1 PHE 19 HA -0.06 0.04 0.37 -0.75 4.62 4.22 1syrJ1 PHE 19 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1syrJ1 PHE 19 HB3 -0.01 0.07 0.21 -0.04 3.06 3.29 1syrJ1 PHE 19 HD2 -0.05 -0.01 -0.13 -0.04 7.28 7.05 1syrJ1 PHE 19 HE2 -0.10 0.03 -0.14 -0.04 7.38 7.13 1syrJ1 PHE 19 HZ 0.19 0.05 -0.14 -0.04 7.32 7.39 1syrJ1 ASP 20 H 0.17 0.71 -0.03 -0.55 8.40 8.70 1syrJ1 ASP 20 HA -0.04 0.05 0.32 -0.75 4.63 4.20 1syrJ1 ASP 20 HB2 0.05 0.04 0.11 -0.04 2.71 2.87 1syrJ1 ASP 20 HB3 0.03 0.01 -0.00 -0.04 2.70 2.70 1syrJ1 SER 21 H -0.01 0.49 -0.21 -0.55 8.46 8.19 1syrJ1 SER 21 HA -0.03 0.00 0.36 -0.75 4.49 4.06 1syrJ1 SER 21 HB2 -0.01 0.18 0.19 -0.04 3.95 4.27 1syrJ1 SER 21 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.83 1syrJ1 ILE 22 H -0.12 0.45 -0.23 -0.55 8.25 7.80 1syrJ1 ILE 22 HA -0.09 0.00 0.41 -0.75 4.18 3.76 1syrJ1 ILE 22 HB -0.20 0.11 0.14 -0.04 1.89 1.91 1syrJ1 ILE 22 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.37 1syrJ1 ILE 22 HG13 -0.05 -0.05 -0.02 -0.04 1.21 1.05 1syrJ1 ILE 22 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1syrJ1 ILE 22 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1syrJ1 ILE 23 H -0.34 0.42 -0.10 -0.55 8.25 7.69 1syrJ1 ILE 23 HA -0.26 0.07 0.37 -0.75 4.18 3.60 1syrJ1 ILE 23 HB -0.43 0.05 0.08 -0.04 1.89 1.56 1syrJ1 ILE 23 HG12 -1.35 -0.03 -0.13 -0.04 1.49 -0.06 1syrJ1 ILE 23 HG13 -0.67 -0.02 -0.11 -0.04 1.21 0.37 1syrJ1 ILE 23 HG23 -0.18 -0.02 -0.23 -0.04 0.93 0.46 1syrJ1 ILE 23 HD13 -1.50 0.02 -0.10 -0.04 0.88 -0.74 1syrJ1 SER 24 H -0.11 0.52 -0.10 -0.55 8.46 8.22 1syrJ1 SER 24 HA -0.04 0.02 0.35 -0.75 4.49 4.07 1syrJ1 SER 24 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 1syrJ1 SER 24 HB3 -0.02 -0.06 -0.03 -0.04 3.93 3.78 1syrJ1 GLN 25 H -0.06 0.41 -0.19 -0.55 8.47 8.08 1syrJ1 GLN 25 HA -0.02 0.04 0.31 -0.75 4.36 3.93 1syrJ1 GLN 25 HB2 -0.04 0.07 0.11 -0.04 2.15 2.25 1syrJ1 GLN 25 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.89 1syrJ1 GLN 25 HG2 -0.02 -0.06 -0.07 -0.04 2.40 2.21 1syrJ1 GLN 25 HG3 -0.03 0.16 0.12 -0.04 2.39 2.60 1syrJ1 GLN 25 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 1syrJ1 GLN 25 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.64 1syrJ1 ASN 26 H -0.06 0.43 -0.06 -0.55 8.53 8.30 1syrJ1 ASN 26 HA -0.02 0.04 0.84 -0.75 4.76 4.87 1syrJ1 ASN 26 HB2 -0.06 0.18 0.08 -0.04 2.88 3.03 1syrJ1 ASN 26 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.68 1syrJ1 ASN 26 HD21 -0.03 -0.08 0.00 -0.04 7.03 6.88 1syrJ1 ASN 26 HD22 -0.06 0.15 0.10 -0.04 7.74 7.88 1syrJ1 GLU 27 H -0.01 0.11 0.18 -0.55 8.60 8.33 1syrJ1 GLU 27 HA -0.01 0.07 0.39 -0.75 4.29 3.99 1syrJ1 GLU 27 HB2 0.00 0.00 0.06 -0.04 2.09 2.12 1syrJ1 GLU 27 HB3 -0.00 0.01 0.15 -0.04 1.99 2.11 1syrJ1 GLU 27 HG2 -0.00 -0.06 0.24 -0.04 2.34 2.47 1syrJ1 GLU 27 HG3 0.01 0.08 0.12 -0.04 2.34 2.50 1syrJ1 LEU 28 H -0.02 0.09 -0.11 -0.55 8.37 7.79 1syrJ1 LEU 28 HA -0.04 0.33 1.13 -0.75 4.35 5.02 1syrJ1 LEU 28 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 1syrJ1 LEU 28 HB3 -0.00 -0.00 0.26 -0.04 1.64 1.85 1syrJ1 LEU 28 HG -0.06 -0.06 -0.06 -0.04 1.64 1.42 1syrJ1 LEU 28 HD13 -0.03 0.02 0.06 -0.04 0.93 0.93 1syrJ1 LEU 28 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 1syrJ1 VAL 29 H -0.03 0.64 0.33 -0.55 8.24 8.62 1syrJ1 VAL 29 HA -0.08 0.26 1.13 -0.75 4.13 4.68 1syrJ1 VAL 29 HB -0.10 -0.05 0.04 -0.04 2.12 1.98 1syrJ1 VAL 29 HG13 -0.18 -0.03 -0.28 -0.04 0.97 0.44 1syrJ1 VAL 29 HG23 -0.12 0.01 -0.34 -0.04 0.95 0.46 1syrJ1 ILE 30 H -0.20 0.69 0.33 -0.55 8.25 8.52 1syrJ1 ILE 30 HA 0.03 0.26 1.12 -0.75 4.18 4.84 1syrJ1 ILE 30 HB -0.23 -0.01 -0.02 -0.04 1.89 1.59 1syrJ1 ILE 30 HG12 0.28 -0.07 -0.29 -0.04 1.49 1.37 1syrJ1 ILE 30 HG13 0.14 0.07 -0.08 -0.04 1.21 1.29 1syrJ1 ILE 30 HG23 -1.02 -0.00 -0.05 -0.04 0.93 -0.18 1syrJ1 ILE 30 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.69 1syrJ1 VAL 31 H 0.18 0.78 0.36 -0.55 8.24 9.01 1syrJ1 VAL 31 HA 0.07 0.39 1.14 -0.75 4.13 4.98 1syrJ1 VAL 31 HB -0.07 0.01 -0.11 -0.04 2.12 1.90 1syrJ1 VAL 31 HG13 0.26 -0.01 -0.10 -0.04 0.97 1.07 1syrJ1 VAL 31 HG23 -0.73 -0.03 -0.33 -0.04 0.95 -0.17 1syrJ1 ASP 32 H -0.06 0.69 0.35 -0.55 8.40 8.83 1syrJ1 ASP 32 HA -0.54 0.15 0.84 -0.75 4.63 4.32 1syrJ1 ASP 32 HB2 -0.99 0.02 0.03 -0.04 2.71 1.73 1syrJ1 ASP 32 HB3 -0.43 0.04 0.21 -0.04 2.70 2.47 1syrJ1 PHE 33 H -0.09 0.85 0.34 -0.55 8.34 8.88 1syrJ1 PHE 33 HA -0.03 0.22 0.96 -0.75 4.62 5.01 1syrJ1 PHE 33 HB2 -0.13 0.02 0.29 -0.04 3.15 3.29 1syrJ1 PHE 33 HB3 -0.10 -0.04 0.05 -0.04 3.06 2.92 1syrJ1 PHE 33 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.18 1syrJ1 PHE 33 HE2 -0.01 -0.03 -0.15 -0.04 7.38 7.15 1syrJ1 PHE 33 HZ 0.30 0.02 -0.14 -0.04 7.32 7.46 1syrJ1 PHE 34 H -0.02 0.61 0.28 -0.55 8.34 8.66 1syrJ1 PHE 34 HA -0.24 0.13 0.85 -0.75 4.62 4.61 1syrJ1 PHE 34 HB2 -0.19 -0.02 0.04 -0.04 3.15 2.93 1syrJ1 PHE 34 HB3 -0.21 0.05 -0.22 -0.04 3.06 2.64 1syrJ1 PHE 34 HD2 -0.14 0.07 -0.19 -0.04 7.28 6.98 1syrJ1 PHE 34 HE2 -0.05 0.00 -0.26 -0.04 7.38 7.03 1syrJ1 PHE 34 HZ -0.03 0.05 -0.10 -0.04 7.32 7.20 1syrJ1 ALA 35 H -0.18 0.36 0.21 -0.55 8.40 8.24 1syrJ1 ALA 35 HA -0.66 0.03 0.54 -0.75 4.34 3.49 1syrJ1 ALA 35 HB3 -1.46 0.03 0.03 -0.04 1.41 -0.03 1syrJ1 GLU 36 H -0.23 0.16 0.16 -0.55 8.60 8.14 1syrJ1 GLU 36 HA 0.00 0.19 0.49 -0.75 4.29 4.22 1syrJ1 GLU 36 HB2 0.05 -0.00 0.08 -0.04 2.09 2.18 1syrJ1 GLU 36 HB3 0.06 0.09 0.11 -0.04 1.99 2.20 1syrJ1 GLU 36 HG2 0.05 -0.14 0.03 -0.04 2.34 2.24 1syrJ1 GLU 36 HG3 0.07 0.06 0.03 -0.04 2.34 2.46 1syrJ1 TRP 37 H -0.44 -0.03 -0.21 -0.55 7.97 6.74 1syrJ1 TRP 37 HA 0.02 0.21 0.64 -0.75 4.62 4.73 1syrJ1 TRP 37 HB2 0.00 0.05 0.10 -0.04 3.23 3.34 1syrJ1 TRP 37 HB3 -0.00 0.03 0.05 -0.04 3.23 3.27 1syrJ1 TRP 37 HD1 -0.03 0.00 0.02 -0.04 7.22 7.17 1syrJ1 TRP 37 HE1 -0.06 -0.03 -0.00 -0.04 10.20 10.07 1syrJ1 TRP 37 HE3 -0.00 0.01 -0.38 -0.04 7.59 7.18 1syrJ1 TRP 37 HZ2 -0.05 0.03 -0.08 -0.04 7.44 7.30 1syrJ1 TRP 37 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.03 1syrJ1 TRP 37 HH2 -0.03 0.09 -0.08 -0.04 7.19 7.13 1syrJ1 CYS 38 H -0.38 0.28 -0.50 -0.55 8.50 7.35 1syrJ1 CYS 38 HA 0.11 0.18 0.84 -0.75 4.58 4.95 1syrJ1 CYS 38 HB2 -0.61 0.08 -0.05 -0.04 2.97 2.35 1syrJ1 CYS 38 HB3 -0.71 -0.03 0.10 -0.04 2.97 2.29 1syrJ1 GLY 39 H 0.07 0.23 0.15 -0.55 8.43 8.34 1syrJ1 GLY 39 HA2 0.03 0.10 0.34 -0.51 4.01 3.97 1syrJ1 GLY 39 HA3 0.04 0.10 0.32 -0.51 4.01 3.97 1syrJ1 PRO 40 HA 0.03 0.09 0.52 -0.51 4.44 4.57 1syrJ1 PRO 40 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 1syrJ1 PRO 40 HB3 0.04 0.02 0.15 -0.04 2.02 2.18 1syrJ1 PRO 40 HG2 0.04 0.14 0.11 -0.04 2.03 2.28 1syrJ1 PRO 40 HG3 0.04 0.07 0.13 -0.04 2.03 2.23 1syrJ1 PRO 40 HD2 0.04 -0.01 0.12 -0.04 3.68 3.79 1syrJ1 PRO 40 HD3 0.04 0.15 0.17 -0.04 3.65 3.97 1syrJ1 CYS 41 H -0.03 0.12 -0.47 -0.55 8.50 7.57 1syrJ1 CYS 41 HA -0.00 0.02 0.28 -0.75 4.58 4.13 1syrJ1 CYS 41 HB2 -0.06 0.31 0.14 -0.04 2.97 3.32 1syrJ1 CYS 41 HB3 -0.00 -0.06 0.06 -0.04 2.97 2.92 1syrJ1 LYS 42 H -0.00 0.37 -0.10 -0.55 8.42 8.14 1syrJ1 LYS 42 HA -0.01 0.02 0.48 -0.75 4.32 4.06 1syrJ1 LYS 42 HB2 0.02 0.11 0.17 -0.04 1.87 2.12 1syrJ1 LYS 42 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1syrJ1 LYS 42 HG2 0.02 -0.05 0.04 -0.04 1.46 1.42 1syrJ1 LYS 42 HG3 0.00 0.09 0.08 -0.04 1.46 1.59 1syrJ1 LYS 42 HD2 0.02 0.06 -0.07 -0.04 1.69 1.66 1syrJ1 LYS 42 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 1syrJ1 LYS 42 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 1syrJ1 LYS 42 HE3 0.04 -0.09 0.05 -0.04 2.99 2.95 1syrJ1 ARG 43 H 0.03 0.41 -0.13 -0.55 8.46 8.22 1syrJ1 ARG 43 HA 0.03 0.05 0.45 -0.75 4.34 4.11 1syrJ1 ARG 43 HB2 0.03 0.14 0.22 -0.04 1.90 2.24 1syrJ1 ARG 43 HB3 0.03 -0.05 0.02 -0.04 1.80 1.77 1syrJ1 ARG 43 HG2 0.02 -0.01 0.04 -0.04 1.67 1.69 1syrJ1 ARG 43 HG3 0.02 0.06 0.01 -0.04 1.67 1.73 1syrJ1 ARG 43 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1syrJ1 ARG 43 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1syrJ1 ILE 44 H 0.07 0.40 -0.15 -0.55 8.25 8.02 1syrJ1 ILE 44 HA 0.12 0.04 0.48 -0.75 4.18 4.07 1syrJ1 ILE 44 HB 0.12 0.03 0.01 -0.04 1.89 2.01 1syrJ1 ILE 44 HG12 0.30 0.03 -0.12 -0.04 1.49 1.66 1syrJ1 ILE 44 HG13 0.23 -0.10 0.05 -0.04 1.21 1.35 1syrJ1 ILE 44 HG23 0.22 0.03 -0.08 -0.04 0.93 1.06 1syrJ1 ILE 44 HD13 0.01 -0.02 -0.34 -0.04 0.88 0.49 1syrJ1 ALA 45 H 0.06 0.33 -0.31 -0.55 8.40 7.94 1syrJ1 ALA 45 HA 0.12 -0.04 0.33 -0.75 4.34 4.00 1syrJ1 ALA 45 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 1syrJ1 PRO 46 HA 0.04 0.05 0.48 -0.51 4.44 4.50 1syrJ1 PRO 46 HB2 0.09 0.03 0.01 -0.04 2.28 2.37 1syrJ1 PRO 46 HB3 0.05 0.02 0.06 -0.04 2.02 2.10 1syrJ1 PRO 46 HG2 0.05 0.08 0.07 -0.04 2.03 2.18 1syrJ1 PRO 46 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1syrJ1 PRO 46 HD2 0.08 0.31 -0.25 -0.04 3.68 3.77 1syrJ1 PRO 46 HD3 0.04 0.17 0.09 -0.04 3.65 3.91 1syrJ1 PHE 47 H 0.25 0.30 -0.28 -0.55 8.34 8.06 1syrJ1 PHE 47 HA 0.03 0.04 0.45 -0.75 4.62 4.39 1syrJ1 PHE 47 HB2 0.04 -0.02 0.09 -0.04 3.15 3.22 1syrJ1 PHE 47 HB3 0.07 0.14 0.10 -0.04 3.06 3.33 1syrJ1 PHE 47 HD2 0.03 0.03 -0.10 -0.04 7.28 7.19 1syrJ1 PHE 47 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.26 1syrJ1 PHE 47 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.27 1syrJ1 TYR 48 H 0.34 0.52 -0.06 -0.55 8.29 8.55 1syrJ1 TYR 48 HA 0.05 -0.00 0.38 -0.75 4.56 4.23 1syrJ1 TYR 48 HB2 0.24 -0.02 0.00 -0.04 3.06 3.24 1syrJ1 TYR 48 HB3 0.12 0.13 0.08 -0.04 2.98 3.27 1syrJ1 TYR 48 HD2 0.14 0.01 -0.13 -0.04 7.15 7.12 1syrJ1 TYR 48 HE2 0.17 0.02 -0.25 -0.04 6.85 6.74 1syrJ1 GLU 49 H 0.08 0.64 -0.13 -0.55 8.60 8.64 1syrJ1 GLU 49 HA -0.15 0.05 0.32 -0.75 4.29 3.76 1syrJ1 GLU 49 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 1syrJ1 GLU 49 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.88 1syrJ1 GLU 49 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.21 1syrJ1 GLU 49 HG3 -0.06 0.04 0.03 -0.04 2.34 2.31 1syrJ1 GLU 50 H -0.12 0.48 -0.20 -0.55 8.60 8.22 1syrJ1 GLU 50 HA -0.16 0.01 0.37 -0.75 4.29 3.76 1syrJ1 GLU 50 HB2 -0.10 0.19 0.20 -0.04 2.09 2.34 1syrJ1 GLU 50 HB3 -0.26 0.02 0.07 -0.04 1.99 1.78 1syrJ1 GLU 50 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 1syrJ1 GLU 50 HG3 -0.12 -0.03 -0.00 -0.04 2.34 2.14 1syrJ1 CYS 51 H -0.38 0.57 -0.17 -0.55 8.50 7.97 1syrJ1 CYS 51 HA -0.17 -0.04 0.38 -0.75 4.58 3.99 1syrJ1 CYS 51 HB2 -0.26 0.13 0.13 -0.04 2.97 2.92 1syrJ1 CYS 51 HB3 0.04 -0.04 -0.04 -0.04 2.97 2.89 1syrJ1 SER 52 H -0.75 0.50 -0.26 -0.55 8.46 7.40 1syrJ1 SER 52 HA -2.22 0.05 0.32 -0.75 4.49 1.89 1syrJ1 SER 52 HB2 -0.78 -0.07 0.09 -0.04 3.95 3.14 1syrJ1 SER 52 HB3 -1.04 0.06 0.10 -0.04 3.93 3.01 1syrJ1 LYS 53 H -0.34 0.33 -0.37 -0.55 8.42 7.48 1syrJ1 LYS 53 HA -0.18 0.05 0.48 -0.75 4.32 3.91 1syrJ1 LYS 53 HB2 -0.19 0.22 0.18 -0.04 1.87 2.05 1syrJ1 LYS 53 HB3 -0.14 -0.07 -0.02 -0.04 1.79 1.51 1syrJ1 LYS 53 HG2 -0.11 -0.07 0.03 -0.04 1.46 1.27 1syrJ1 LYS 53 HG3 -0.15 0.00 0.00 -0.04 1.46 1.27 1syrJ1 LYS 53 HD2 -0.12 -0.00 -0.04 -0.04 1.69 1.49 1syrJ1 LYS 53 HD3 -0.15 0.06 0.05 -0.04 1.68 1.60 1syrJ1 LYS 53 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.85 1syrJ1 LYS 53 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1syrJ1 THR 54 H -0.26 0.26 -0.10 -0.55 8.28 7.63 1syrJ1 THR 54 HA -0.21 0.10 0.58 -0.75 4.39 4.11 1syrJ1 THR 54 HB -0.26 -0.04 0.06 -0.04 4.32 4.04 1syrJ1 THR 54 HG23 -0.27 0.04 0.09 -0.04 1.22 1.04 1syrJ1 TYR 55 H -0.11 0.73 0.03 -0.55 8.29 8.38 1syrJ1 TYR 55 HA 0.01 0.03 0.63 -0.75 4.56 4.48 1syrJ1 TYR 55 HB2 0.16 0.12 0.10 -0.04 3.06 3.40 1syrJ1 TYR 55 HB3 0.15 -0.05 0.06 -0.04 2.98 3.10 1syrJ1 TYR 55 HD2 -0.01 0.04 0.02 -0.04 7.15 7.15 1syrJ1 TYR 55 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1syrJ1 THR 56 H -0.01 0.44 -0.00 -0.55 8.28 8.16 1syrJ1 THR 56 HA 0.02 0.19 0.23 -0.75 4.39 4.07 1syrJ1 THR 56 HB -0.04 0.13 0.08 -0.04 4.32 4.45 1syrJ1 THR 56 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1syrJ1 LYS 57 H 0.10 0.03 -0.25 -0.55 8.42 7.75 1syrJ1 LYS 57 HA 0.05 0.03 0.34 -0.75 4.32 3.99 1syrJ1 LYS 57 HB2 0.11 -0.04 0.05 -0.04 1.87 1.94 1syrJ1 LYS 57 HB3 0.07 0.06 0.10 -0.04 1.79 1.98 1syrJ1 LYS 57 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1syrJ1 LYS 57 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1syrJ1 LYS 57 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1syrJ1 LYS 57 HD3 0.06 0.08 0.06 -0.04 1.68 1.83 1syrJ1 LYS 57 HE2 0.03 -0.00 0.05 -0.04 2.99 3.03 1syrJ1 LYS 57 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1syrJ1 MET 58 H 0.16 0.42 -0.58 -0.55 8.47 7.92 1syrJ1 MET 58 HA 0.03 0.15 0.89 -0.75 4.52 4.85 1syrJ1 MET 58 HB2 0.08 -0.06 -0.28 -0.04 2.15 1.84 1syrJ1 MET 58 HB3 0.11 0.03 -0.12 -0.04 2.03 2.00 1syrJ1 MET 58 HG2 -0.14 0.02 -0.24 -0.04 2.63 2.23 1syrJ1 MET 58 HG3 -0.05 0.01 -0.21 -0.04 2.56 2.26 1syrJ1 MET 58 HE3 -0.10 0.01 -0.20 -0.04 2.10 1.77 1syrJ1 VAL 59 H -0.01 0.70 0.33 -0.55 8.24 8.72 1syrJ1 VAL 59 HA 0.13 0.14 0.85 -0.75 4.13 4.51 1syrJ1 VAL 59 HB -0.02 0.16 0.23 -0.04 2.12 2.46 1syrJ1 VAL 59 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.72 1syrJ1 VAL 59 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1syrJ1 PHE 60 H 0.27 0.19 0.20 -0.55 8.34 8.45 1syrJ1 PHE 60 HA 0.02 0.22 0.94 -0.75 4.62 5.04 1syrJ1 PHE 60 HB2 -0.14 -0.00 0.17 -0.04 3.15 3.13 1syrJ1 PHE 60 HB3 -0.29 -0.02 -0.07 -0.04 3.06 2.63 1syrJ1 PHE 60 HD2 -0.80 0.05 -0.13 -0.04 7.28 6.36 1syrJ1 PHE 60 HE2 -0.17 0.09 -0.10 -0.04 7.38 7.16 1syrJ1 PHE 60 HZ -0.07 -0.06 -0.19 -0.04 7.32 6.96 1syrJ1 ILE 61 H 0.14 0.69 0.39 -0.55 8.25 8.92 1syrJ1 ILE 61 HA 0.13 0.33 0.95 -0.75 4.18 4.84 1syrJ1 ILE 61 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 1syrJ1 ILE 61 HG12 -0.08 0.05 -0.14 -0.04 1.49 1.28 1syrJ1 ILE 61 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 1syrJ1 ILE 61 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1syrJ1 ILE 61 HD13 -0.14 -0.02 -0.16 -0.04 0.88 0.52 1syrJ1 LYS 62 H 0.11 0.70 0.41 -0.55 8.42 9.09 1syrJ1 LYS 62 HA 0.04 0.20 1.03 -0.75 4.32 4.84 1syrJ1 LYS 62 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 1syrJ1 LYS 62 HB3 -0.05 -0.10 0.00 -0.04 1.79 1.61 1syrJ1 LYS 62 HG2 0.19 -0.00 -0.26 -0.04 1.46 1.35 1syrJ1 LYS 62 HG3 0.03 0.19 -0.17 -0.04 1.46 1.47 1syrJ1 LYS 62 HD2 -0.87 -0.09 -0.07 -0.04 1.69 0.62 1syrJ1 LYS 62 HD3 -0.23 -0.03 -0.08 -0.04 1.68 1.31 1syrJ1 LYS 62 HE2 -0.06 0.03 -0.08 -0.04 2.99 2.84 1syrJ1 LYS 62 HE3 -0.20 0.09 -0.08 -0.04 2.99 2.77 1syrJ1 VAL 63 H 0.09 0.78 0.35 -0.55 8.24 8.91 1syrJ1 VAL 63 HA 0.06 0.19 0.87 -0.75 4.13 4.50 1syrJ1 VAL 63 HB -0.41 0.02 0.02 -0.04 2.12 1.71 1syrJ1 VAL 63 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.60 1syrJ1 VAL 63 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 1syrJ1 ASP 64 H -0.14 0.26 0.09 -0.55 8.40 8.06 1syrJ1 ASP 64 HA -1.20 0.27 0.64 -0.75 4.63 3.59 1syrJ1 ASP 64 HB2 -0.70 0.10 0.07 -0.04 2.71 2.13 1syrJ1 ASP 64 HB3 -0.24 0.01 0.20 -0.04 2.70 2.63 1syrJ1 VAL 65 H -0.32 0.72 0.35 -0.55 8.24 8.44 1syrJ1 VAL 65 HA -0.01 0.07 0.00 -0.75 4.13 3.43 1syrJ1 VAL 65 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 1syrJ1 VAL 65 HG13 0.00 0.06 -0.08 -0.04 0.97 0.91 1syrJ1 VAL 65 HG23 0.07 0.02 -0.06 -0.04 0.95 0.95 1syrJ1 ASP 66 H -0.03 -0.00 -0.18 -0.55 8.40 7.65 1syrJ1 ASP 66 HA 0.04 0.18 0.73 -0.75 4.63 4.82 1syrJ1 ASP 66 HB2 0.11 -0.09 0.08 -0.04 2.71 2.76 1syrJ1 ASP 66 HB3 0.06 0.07 -0.00 -0.04 2.70 2.79 1syrJ1 GLU 67 H -0.07 -0.00 -0.15 -0.55 8.60 7.83 1syrJ1 GLU 67 HA -0.01 0.08 0.47 -0.75 4.29 4.07 1syrJ1 GLU 67 HB2 -0.06 -0.11 0.14 -0.04 2.09 2.01 1syrJ1 GLU 67 HB3 -0.05 0.07 0.07 -0.04 1.99 2.04 1syrJ1 GLU 67 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1syrJ1 GLU 67 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 1syrJ1 VAL 68 H -0.05 0.48 -0.33 -0.55 8.24 7.79 1syrJ1 VAL 68 HA -0.02 0.21 0.87 -0.75 4.13 4.43 1syrJ1 VAL 68 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 1syrJ1 VAL 68 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 1syrJ1 VAL 68 HG23 -0.02 0.06 -0.28 -0.04 0.95 0.67 1syrJ1 SER 69 H -0.02 0.37 -0.24 -0.55 8.46 8.02 1syrJ1 SER 69 HA -0.03 0.20 0.50 -0.75 4.49 4.41 1syrJ1 SER 69 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 1syrJ1 SER 69 HB3 -0.01 0.11 0.18 -0.04 3.93 4.17 1syrJ1 GLU 70 H -0.03 0.10 -0.27 -0.55 8.60 7.85 1syrJ1 GLU 70 HA -0.03 0.11 0.36 -0.75 4.29 3.97 1syrJ1 GLU 70 HB2 -0.03 -0.04 -0.08 -0.04 2.09 1.90 1syrJ1 GLU 70 HB3 -0.02 0.07 0.05 -0.04 1.99 2.05 1syrJ1 GLU 70 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1syrJ1 GLU 70 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1syrJ1 VAL 71 H -0.09 0.21 -0.34 -0.55 8.24 7.47 1syrJ1 VAL 71 HA -0.16 0.11 0.60 -0.75 4.13 3.92 1syrJ1 VAL 71 HB -0.24 0.15 0.06 -0.04 2.12 2.05 1syrJ1 VAL 71 HG13 -0.85 0.02 -0.19 -0.04 0.97 -0.10 1syrJ1 VAL 71 HG23 -0.33 -0.03 -0.05 -0.04 0.95 0.51 1syrJ1 THR 72 H -0.08 0.35 -0.03 -0.55 8.28 7.97 1syrJ1 THR 72 HA -0.23 0.04 0.17 -0.75 4.39 3.62 1syrJ1 THR 72 HB -0.11 -0.00 0.02 -0.04 4.32 4.18 1syrJ1 THR 72 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1syrJ1 GLU 73 H -0.06 0.65 -0.10 -0.55 8.60 8.53 1syrJ1 GLU 73 HA -0.06 0.04 0.52 -0.75 4.29 4.04 1syrJ1 GLU 73 HB2 -0.04 0.04 0.07 -0.04 2.09 2.13 1syrJ1 GLU 73 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 1syrJ1 GLU 73 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1syrJ1 GLU 73 HG3 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1syrJ1 LYS 74 H -0.06 0.26 -0.32 -0.55 8.42 7.74 1syrJ1 LYS 74 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1syrJ1 LYS 74 HB2 -0.03 0.23 0.24 -0.04 1.87 2.27 1syrJ1 LYS 74 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1syrJ1 LYS 74 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1syrJ1 LYS 74 HG3 0.00 -0.03 0.06 -0.04 1.46 1.46 1syrJ1 LYS 74 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1syrJ1 LYS 74 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1syrJ1 LYS 74 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1syrJ1 LYS 74 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 1syrJ1 GLU 75 H -0.09 0.58 -0.12 -0.55 8.60 8.42 1syrJ1 GLU 75 HA 0.01 0.11 0.54 -0.75 4.29 4.21 1syrJ1 GLU 75 HB2 -0.28 -0.02 -0.08 -0.04 2.09 1.66 1syrJ1 GLU 75 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 1syrJ1 GLU 75 HG2 -0.01 0.07 -0.05 -0.04 2.34 2.31 1syrJ1 GLU 75 HG3 0.29 -0.08 -0.11 -0.04 2.34 2.40 1syrJ1 ASN 76 H -0.08 0.22 -0.76 -0.55 8.53 7.37 1syrJ1 ASN 76 HA -0.07 0.02 0.28 -0.75 4.76 4.24 1syrJ1 ASN 76 HB2 -0.04 0.06 -0.07 -0.04 2.88 2.79 1syrJ1 ASN 76 HB3 -0.05 0.06 -0.19 -0.04 2.79 2.58 1syrJ1 ASN 76 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.88 1syrJ1 ASN 76 HD22 -0.04 0.04 0.06 -0.04 7.74 7.76 1syrJ1 ILE 77 H -0.14 0.30 -0.03 -0.55 8.25 7.84 1syrJ1 ILE 77 HA -0.17 0.11 0.63 -0.75 4.18 4.00 1syrJ1 ILE 77 HB -0.19 -0.05 0.06 -0.04 1.89 1.67 1syrJ1 ILE 77 HG12 -0.45 0.06 -0.37 -0.04 1.49 0.69 1syrJ1 ILE 77 HG13 -0.77 -0.13 -0.10 -0.04 1.21 0.17 1syrJ1 ILE 77 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.49 1syrJ1 ILE 77 HD13 -0.92 0.02 -0.15 -0.04 0.88 -0.22 1syrJ1 THR 78 H -0.06 0.15 0.11 -0.55 8.28 7.93 1syrJ1 THR 78 HA -0.01 0.19 0.80 -0.75 4.39 4.60 1syrJ1 THR 78 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1syrJ1 THR 78 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 1syrJ1 SER 79 H -0.00 0.06 0.10 -0.55 8.46 8.07 1syrJ1 SER 79 HA 0.05 0.16 0.63 -0.75 4.49 4.57 1syrJ1 SER 79 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 1syrJ1 SER 79 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1syrJ1 MET 80 H 0.06 0.17 0.15 -0.55 8.47 8.29 1syrJ1 MET 80 HA -0.04 0.14 0.77 -0.75 4.52 4.64 1syrJ1 MET 80 HB2 0.14 0.04 -0.02 -0.04 2.15 2.27 1syrJ1 MET 80 HB3 -0.02 -0.07 0.00 -0.04 2.03 1.90 1syrJ1 MET 80 HG2 -0.47 -0.06 -0.11 -0.04 2.63 1.95 1syrJ1 MET 80 HG3 -0.32 -0.09 -0.03 -0.04 2.56 2.09 1syrJ1 MET 80 HE3 0.14 0.02 -0.39 -0.04 2.10 1.83 1syrJ1 PRO 81 HA -0.12 0.19 0.45 -0.51 4.44 4.46 1syrJ1 PRO 81 HB2 -0.46 0.08 -0.00 -0.04 2.28 1.85 1syrJ1 PRO 81 HB3 -0.16 -0.05 0.09 -0.04 2.02 1.86 1syrJ1 PRO 81 HG2 0.05 0.12 -0.30 -0.04 2.03 1.86 1syrJ1 PRO 81 HG3 0.01 0.01 -0.15 -0.04 2.03 1.86 1syrJ1 PRO 81 HD2 0.04 -0.05 0.14 -0.04 3.68 3.77 1syrJ1 PRO 81 HD3 -0.00 -0.02 0.08 -0.04 3.65 3.66 1syrJ1 THR 82 H -0.24 0.38 0.27 -0.55 8.28 8.14 1syrJ1 THR 82 HA 0.00 0.22 0.87 -0.75 4.39 4.73 1syrJ1 THR 82 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 1syrJ1 THR 82 HG23 0.02 0.00 -0.20 -0.04 1.22 1.01 1syrJ1 PHE 83 H 0.24 0.70 0.35 -0.55 8.34 9.09 1syrJ1 PHE 83 HA 0.11 0.39 1.18 -0.75 4.62 5.55 1syrJ1 PHE 83 HB2 0.07 -0.04 0.14 -0.04 3.15 3.27 1syrJ1 PHE 83 HB3 0.07 0.04 -0.02 -0.04 3.06 3.11 1syrJ1 PHE 83 HD2 -0.04 0.09 -0.12 -0.04 7.28 7.16 1syrJ1 PHE 83 HE2 -0.36 0.03 -0.12 -0.04 7.38 6.89 1syrJ1 PHE 83 HZ -0.04 -0.04 -0.14 -0.04 7.32 7.06 1syrJ1 LYS 84 H 0.28 0.58 0.37 -0.55 8.42 9.10 1syrJ1 LYS 84 HA 0.08 0.25 1.11 -0.75 4.32 5.00 1syrJ1 LYS 84 HB2 0.58 -0.04 0.09 -0.04 1.87 2.46 1syrJ1 LYS 84 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.73 1syrJ1 LYS 84 HG2 0.11 0.01 -0.19 -0.04 1.46 1.36 1syrJ1 LYS 84 HG3 0.23 -0.02 -0.16 -0.04 1.46 1.47 1syrJ1 LYS 84 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.46 1syrJ1 LYS 84 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1syrJ1 LYS 84 HE2 -0.04 -0.06 -0.07 -0.04 2.99 2.78 1syrJ1 LYS 84 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 1syrJ1 VAL 85 H -0.11 0.60 0.37 -0.55 8.24 8.55 1syrJ1 VAL 85 HA 0.03 0.36 1.32 -0.75 4.13 5.08 1syrJ1 VAL 85 HB -0.14 0.03 0.04 -0.04 2.12 2.01 1syrJ1 VAL 85 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1syrJ1 VAL 85 HG23 -0.69 -0.00 -0.18 -0.04 0.95 0.04 1syrJ1 TYR 86 H 0.14 0.97 0.42 -0.55 8.29 9.26 1syrJ1 TYR 86 HA -0.09 0.20 1.04 -0.75 4.56 4.96 1syrJ1 TYR 86 HB2 -0.10 -0.01 0.04 -0.04 3.06 2.95 1syrJ1 TYR 86 HB3 -0.07 0.02 -0.32 -0.04 2.98 2.58 1syrJ1 TYR 86 HD2 -0.02 0.13 -0.34 -0.04 7.15 6.87 1syrJ1 TYR 86 HE2 0.16 -0.00 -0.15 -0.04 6.85 6.82 1syrJ1 LYS 87 H -0.04 0.51 0.26 -0.55 8.42 8.60 1syrJ1 LYS 87 HA -0.04 0.30 1.03 -0.75 4.32 4.86 1syrJ1 LYS 87 HB2 -0.12 -0.07 0.04 -0.04 1.87 1.68 1syrJ1 LYS 87 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1syrJ1 LYS 87 HG2 0.00 0.03 0.06 -0.04 1.46 1.52 1syrJ1 LYS 87 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1syrJ1 LYS 87 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 1syrJ1 LYS 87 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 1syrJ1 LYS 87 HE2 0.11 0.05 0.01 -0.04 2.99 3.12 1syrJ1 LYS 87 HE3 0.22 -0.01 -0.01 -0.04 2.99 3.15 1syrJ1 ASN 88 H -0.00 0.76 0.30 -0.55 8.53 9.04 1syrJ1 ASN 88 HA 0.00 0.12 0.38 -0.75 4.76 4.50 1syrJ1 ASN 88 HB2 0.01 0.03 -0.32 -0.04 2.88 2.57 1syrJ1 ASN 88 HB3 0.01 -0.03 0.24 -0.04 2.79 2.97 1syrJ1 ASN 88 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1syrJ1 ASN 88 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1syrJ1 GLY 89 H 0.03 0.16 -0.31 -0.55 8.43 7.76 1syrJ1 GLY 89 HA2 0.00 0.03 0.11 -0.51 4.01 3.65 1syrJ1 GLY 89 HA3 0.02 0.14 0.69 -0.51 4.01 4.35 1syrJ1 SER 90 H 0.06 0.44 -0.28 -0.55 8.46 8.13 1syrJ1 SER 90 HA 0.13 0.13 0.87 -0.75 4.49 4.87 1syrJ1 SER 90 HB2 0.02 0.06 -0.00 -0.04 3.95 3.98 1syrJ1 SER 90 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1syrJ1 SER 91 H 0.01 0.12 0.13 -0.55 8.46 8.17 1syrJ1 SER 91 HA -0.61 0.15 0.71 -0.75 4.49 3.99 1syrJ1 SER 91 HB2 -0.51 0.02 0.01 -0.04 3.95 3.42 1syrJ1 SER 91 HB3 -0.47 -0.02 0.05 -0.04 3.93 3.44 1syrJ1 VAL 92 H -0.25 0.57 0.47 -0.55 8.24 8.47 1syrJ1 VAL 92 HA -0.05 0.20 0.99 -0.75 4.13 4.51 1syrJ1 VAL 92 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 1syrJ1 VAL 92 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1syrJ1 VAL 92 HG23 -0.26 0.00 0.01 -0.04 0.95 0.66 1syrJ1 ASP 93 H -0.14 0.26 0.35 -0.55 8.40 8.32 1syrJ1 ASP 93 HA 0.03 0.19 0.85 -0.75 4.63 4.94 1syrJ1 ASP 93 HB2 0.23 0.02 -0.09 -0.04 2.71 2.82 1syrJ1 ASP 93 HB3 0.13 -0.05 -0.04 -0.04 2.70 2.69 1syrJ1 THR 94 H 0.03 0.26 0.17 -0.55 8.28 8.19 1syrJ1 THR 94 HA 0.06 0.26 1.01 -0.75 4.39 4.97 1syrJ1 THR 94 HB -0.01 0.05 -0.06 -0.04 4.32 4.26 1syrJ1 THR 94 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1syrJ1 LEU 95 H 0.15 0.79 0.35 -0.55 8.37 9.11 1syrJ1 LEU 95 HA 0.08 0.16 1.03 -0.75 4.35 4.86 1syrJ1 LEU 95 HB2 0.09 0.02 -0.07 -0.04 1.64 1.64 1syrJ1 LEU 95 HB3 0.18 -0.02 0.10 -0.04 1.64 1.85 1syrJ1 LEU 95 HG 0.14 0.08 -0.41 -0.04 1.64 1.40 1syrJ1 LEU 95 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1syrJ1 LEU 95 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 1syrJ1 LEU 96 H 0.07 0.19 0.17 -0.55 8.37 8.26 1syrJ1 LEU 96 HA 0.08 0.21 0.99 -0.75 4.35 4.88 1syrJ1 LEU 96 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 1syrJ1 LEU 96 HB3 0.03 -0.00 0.04 -0.04 1.64 1.68 1syrJ1 LEU 96 HG 0.04 -0.04 -0.13 -0.04 1.64 1.46 1syrJ1 LEU 96 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1syrJ1 LEU 96 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1syrJ1 GLY 97 H 0.09 0.46 0.03 -0.55 8.43 8.46 1syrJ1 GLY 97 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 1syrJ1 GLY 97 HA3 0.07 0.17 0.77 -0.51 4.01 4.51 1syrJ1 ALA 98 H 0.07 0.17 0.05 -0.55 8.40 8.14 1syrJ1 ALA 98 HA 0.21 0.20 0.62 -0.75 4.34 4.61 1syrJ1 ALA 98 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1syrJ1 ASN 99 H 0.04 0.36 -0.29 -0.55 8.53 8.10 1syrJ1 ASN 99 HA -0.05 0.22 0.99 -0.75 4.76 5.17 1syrJ1 ASN 99 HB2 -0.00 0.08 -0.07 -0.04 2.88 2.85 1syrJ1 ASN 99 HB3 -0.03 -0.06 0.03 -0.04 2.79 2.69 1syrJ1 ASN 99 HD21 -0.03 0.04 0.01 -0.04 7.03 7.02 1syrJ1 ASN 99 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1syrJ1 ASP 100 H -0.19 0.23 0.12 -0.55 8.40 8.02 1syrJ1 ASP 100 HA -0.69 0.12 0.28 -0.75 4.63 3.58 1syrJ1 ASP 100 HB2 -0.34 -0.04 0.16 -0.04 2.71 2.44 1syrJ1 ASP 100 HB3 -0.97 0.07 -0.02 -0.04 2.70 1.74 1syrJ1 SER 101 H -0.17 0.11 -0.03 -0.55 8.46 7.82 1syrJ1 SER 101 HA -0.06 0.11 0.34 -0.75 4.49 4.12 1syrJ1 SER 101 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 1syrJ1 SER 101 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 1syrJ1 ALA 102 H -0.07 0.01 -0.40 -0.55 8.40 7.40 1syrJ1 ALA 102 HA -0.02 0.08 0.30 -0.75 4.34 3.95 1syrJ1 ALA 102 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1syrJ1 LEU 103 H -0.09 0.56 -0.12 -0.55 8.37 8.17 1syrJ1 LEU 103 HA -0.11 0.02 0.39 -0.75 4.35 3.90 1syrJ1 LEU 103 HB2 -0.29 0.01 0.04 -0.04 1.64 1.35 1syrJ1 LEU 103 HB3 -0.01 0.08 0.10 -0.04 1.64 1.77 1syrJ1 LEU 103 HG 0.17 0.02 -0.24 -0.04 1.64 1.55 1syrJ1 LEU 103 HD13 -0.49 -0.01 -0.05 -0.04 0.93 0.33 1syrJ1 LEU 103 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 1syrJ1 LYS 104 H 0.08 0.61 -0.13 -0.55 8.42 8.43 1syrJ1 LYS 104 HA 0.13 0.01 0.39 -0.75 4.32 4.10 1syrJ1 LYS 104 HB2 0.39 0.03 0.07 -0.04 1.87 2.32 1syrJ1 LYS 104 HB3 0.10 0.09 0.09 -0.04 1.79 2.03 1syrJ1 LYS 104 HG2 0.12 -0.02 -0.05 -0.04 1.46 1.47 1syrJ1 LYS 104 HG3 0.31 -0.01 -0.00 -0.04 1.46 1.72 1syrJ1 LYS 104 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 1syrJ1 LYS 104 HD3 0.11 0.01 -0.08 -0.04 1.68 1.68 1syrJ1 LYS 104 HE2 0.18 0.02 -0.04 -0.04 2.99 3.10 1syrJ1 LYS 104 HE3 0.21 0.00 -0.04 -0.04 2.99 3.13 1syrJ1 GLN 105 H 0.01 0.55 -0.15 -0.55 8.47 8.34 1syrJ1 GLN 105 HA -0.01 0.01 0.41 -0.75 4.36 4.01 1syrJ1 GLN 105 HB2 -0.01 0.12 0.17 -0.04 2.15 2.40 1syrJ1 GLN 105 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.91 1syrJ1 GLN 105 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1syrJ1 GLN 105 HG3 -0.00 0.05 0.01 -0.04 2.39 2.42 1syrJ1 GLN 105 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 1syrJ1 GLN 105 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1syrJ1 LEU 106 H -0.01 0.49 -0.17 -0.55 8.37 8.13 1syrJ1 LEU 106 HA 0.02 0.02 0.40 -0.75 4.35 4.04 1syrJ1 LEU 106 HB2 0.02 -0.00 0.06 -0.04 1.64 1.67 1syrJ1 LEU 106 HB3 -0.01 0.14 0.13 -0.04 1.64 1.86 1syrJ1 LEU 106 HG 0.11 0.02 -0.32 -0.04 1.64 1.41 1syrJ1 LEU 106 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.85 1syrJ1 LEU 106 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.74 1syrJ1 ILE 107 H -0.05 0.60 -0.08 -0.55 8.25 8.17 1syrJ1 ILE 107 HA -0.04 0.04 0.33 -0.75 4.18 3.75 1syrJ1 ILE 107 HB -0.29 0.07 0.09 -0.04 1.89 1.72 1syrJ1 ILE 107 HG12 -0.08 -0.02 -0.07 -0.04 1.49 1.27 1syrJ1 ILE 107 HG13 -0.03 0.11 0.01 -0.04 1.21 1.26 1syrJ1 ILE 107 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.38 1syrJ1 ILE 107 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.85 1syrJ1 GLU 108 H -0.14 0.57 -0.23 -0.55 8.60 8.26 1syrJ1 GLU 108 HA -0.14 -0.07 0.37 -0.75 4.29 3.69 1syrJ1 GLU 108 HB2 -0.06 0.21 0.15 -0.04 2.09 2.35 1syrJ1 GLU 108 HB3 -0.03 -0.00 -0.05 -0.04 1.99 1.86 1syrJ1 GLU 108 HG2 0.09 -0.02 0.04 -0.04 2.34 2.40 1syrJ1 GLU 108 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1syrJ1 LYS 109 H -0.11 0.43 -0.30 -0.55 8.42 7.89 1syrJ1 LYS 109 HA -0.19 -0.01 0.41 -0.75 4.32 3.78 1syrJ1 LYS 109 HB2 -0.18 0.11 0.15 -0.04 1.87 1.91 1syrJ1 LYS 109 HB3 -0.54 0.10 0.01 -0.04 1.79 1.31 1syrJ1 LYS 109 HG2 -0.39 -0.01 0.11 -0.04 1.46 1.13 1syrJ1 LYS 109 HG3 -0.21 -0.06 0.03 -0.04 1.46 1.19 1syrJ1 LYS 109 HD2 -0.27 -0.02 -0.03 -0.04 1.69 1.33 1syrJ1 LYS 109 HD3 -1.20 0.02 -0.09 -0.04 1.68 0.36 1syrJ1 LYS 109 HE2 -0.17 0.00 -0.02 -0.04 2.99 2.77 1syrJ1 LYS 109 HE3 -0.16 -0.02 0.00 -0.04 2.99 2.77 1syrJ1 TYR 110 H -0.01 0.29 -0.58 -0.55 8.29 7.44 1syrJ1 TYR 110 HA -0.01 0.20 0.91 -0.75 4.56 4.90 1syrJ1 TYR 110 HB2 -0.05 0.03 -0.06 -0.04 3.06 2.94 1syrJ1 TYR 110 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.92 1syrJ1 TYR 110 HD2 -0.03 0.09 -0.06 -0.04 7.15 7.11 1syrJ1 TYR 110 HE2 -0.02 -0.04 -0.08 -0.04 6.85 6.67 1syrJ1 ALA 111 H 0.02 0.20 -0.08 -0.55 8.40 7.99 1syrJ1 ALA 111 HA 0.10 0.15 0.42 -0.75 4.34 4.26 1syrJ1 ALA 111 HB3 0.16 0.01 -0.11 -0.04 1.41 1.42