============================================================================= 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 2 1.000 60.693 -38.655-134.124 -99.200 -91.000 HIS 8 0.900 71.041 -25.877-141.123 -99.200 -91.000 TYR 16 0.840 67.413 -22.741-125.163 -99.200 -91.000 PHE 20 1.000 65.425 -29.524-131.637 -99.200 -91.000 PHE 27 1.000 69.660 -30.865-128.656 -99.200 -91.000 TRP 28 1.040 70.550 -26.308-123.392 -99.200 -91.000 TRP6 28 1.020 71.976 -25.930-125.238 -99.200 -91.000 TYR 31 0.840 74.853 -29.661-126.977 -99.200 -91.000 PHE 49 1.000 48.723 -31.343 -79.319 -99.200 -91.000 HIS 51 0.900 53.354 -27.868 -82.534 -99.200 -91.000 TYR 65 0.840 47.909 -40.132 -78.899 -99.200 -91.000 TYR 80 0.840 41.522 -49.202 -73.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0sL1 SER 3 HA 0.11 -0.11 0.20 -0.75 4.49 3.94 1p0sL1 SER 3 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1p0sL1 SER 3 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 1p0sL1 PHE 4 H 0.24 0.06 0.08 -0.55 8.34 8.16 1p0sL1 PHE 4 HA 0.05 0.26 0.86 -0.75 4.62 5.04 1p0sL1 PHE 4 HB2 0.01 0.00 0.03 -0.04 3.15 3.16 1p0sL1 PHE 4 HB3 0.02 -0.18 0.19 -0.04 3.06 3.05 1p0sL1 PHE 4 HD2 0.03 -0.05 -0.08 -0.04 7.28 7.13 1p0sL1 PHE 4 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1p0sL1 PHE 4 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 1p0sL1 LEU 5 H 0.23 0.15 0.06 -0.55 8.37 8.26 1p0sL1 LEU 5 HA 0.01 0.29 0.62 -0.75 4.35 4.52 1p0sL1 LEU 5 HB2 0.01 0.03 0.08 -0.04 1.64 1.71 1p0sL1 LEU 5 HB3 -0.07 -0.10 0.08 -0.04 1.64 1.51 1p0sL1 LEU 5 HG -0.24 -0.09 -0.08 -0.04 1.64 1.19 1p0sL1 LEU 5 HD13 -0.13 0.04 -0.11 -0.04 0.93 0.69 1p0sL1 LEU 5 HD23 -0.56 0.02 -0.13 -0.04 0.89 0.19 1p0sL1 MET 8 HA -0.15 0.02 0.25 -0.75 4.52 3.89 1p0sL1 MET 8 HB2 -0.04 0.00 0.10 -0.04 2.15 2.16 1p0sL1 MET 8 HB3 -0.03 -0.04 0.11 -0.04 2.03 2.03 1p0sL1 MET 8 HG2 -0.00 0.04 -0.11 -0.04 2.63 2.51 1p0sL1 MET 8 HG3 -0.05 0.00 0.03 -0.04 2.56 2.50 1p0sL1 MET 8 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1p0sL1 LYS 9 H -0.07 0.18 0.28 -0.55 8.42 8.26 1p0sL1 LYS 9 HA 0.02 0.12 0.52 -0.75 4.32 4.23 1p0sL1 LYS 9 HB2 -0.10 -0.17 0.26 -0.04 1.87 1.82 1p0sL1 LYS 9 HB3 -0.18 0.14 0.04 -0.04 1.79 1.75 1p0sL1 LYS 9 HG2 -0.03 -0.10 0.15 -0.04 1.46 1.44 1p0sL1 LYS 9 HG3 -0.06 0.04 0.14 -0.04 1.46 1.54 1p0sL1 LYS 9 HD2 -0.10 0.33 0.20 -0.04 1.69 2.07 1p0sL1 LYS 9 HD3 0.02 -0.09 0.09 -0.04 1.68 1.66 1p0sL1 LYS 9 HE2 -0.01 -0.12 0.05 -0.04 2.99 2.86 1p0sL1 LYS 9 HE3 -0.04 0.05 0.10 -0.04 2.99 3.06 1p0sL1 LYS 10 H -0.11 0.10 -0.26 -0.55 8.42 7.61 1p0sL1 LYS 10 HA -0.14 0.07 0.29 -0.75 4.32 3.79 1p0sL1 LYS 10 HB2 -0.07 -0.03 -0.19 -0.04 1.87 1.53 1p0sL1 LYS 10 HB3 -0.08 0.04 -0.22 -0.04 1.79 1.49 1p0sL1 LYS 10 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.30 1p0sL1 LYS 10 HG3 -0.05 0.01 0.03 -0.04 1.46 1.40 1p0sL1 LYS 10 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1p0sL1 LYS 10 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1p0sL1 LYS 10 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1p0sL1 LYS 10 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1p0sL1 GLY 11 H -0.17 0.07 -0.89 -0.55 8.43 6.90 1p0sL1 GLY 11 HA2 -0.11 0.06 0.40 -0.51 4.01 3.86 1p0sL1 GLY 11 HA3 -0.21 -0.01 0.20 -0.51 4.01 3.47 1p0sL1 HIS 12 H -0.24 0.29 -0.03 -0.55 8.41 7.89 1p0sL1 HIS 12 HA -0.04 0.03 0.60 -0.75 4.63 4.46 1p0sL1 HIS 12 HB2 -0.11 0.06 0.18 -0.04 3.26 3.35 1p0sL1 HIS 12 HB3 -0.06 -0.01 0.04 -0.04 3.20 3.12 1p0sL1 HIS 12 HD2 -0.07 -0.05 0.01 -0.04 6.97 6.81 1p0sL1 HIS 12 HE1 -0.03 -0.07 -0.01 -0.04 7.75 7.60 1p0sL1 LEU 13 H -0.08 0.39 -0.12 -0.55 8.37 8.02 1p0sL1 LEU 13 HA -0.09 0.07 0.23 -0.75 4.35 3.81 1p0sL1 LEU 13 HB2 -0.25 0.02 0.04 -0.04 1.64 1.41 1p0sL1 LEU 13 HB3 -0.14 0.02 0.06 -0.04 1.64 1.54 1p0sL1 LEU 13 HG -0.66 -0.05 -0.05 -0.04 1.64 0.83 1p0sL1 LEU 13 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.43 1p0sL1 LEU 13 HD23 -0.25 0.02 0.01 -0.04 0.89 0.63 1p0sL1 ARG 15 HA 0.03 -0.15 0.18 -0.75 4.34 3.64 1p0sL1 ARG 15 HB2 0.01 -0.04 0.13 -0.04 1.90 1.97 1p0sL1 ARG 15 HB3 0.05 0.07 0.13 -0.04 1.80 2.01 1p0sL1 ARG 15 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 1p0sL1 ARG 15 HG3 0.03 -0.05 0.07 -0.04 1.67 1.68 1p0sL1 ARG 15 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1p0sL1 ARG 15 HD3 0.03 -0.05 0.02 -0.04 3.22 3.19 1p0sL1 CYS 17 HA 0.21 -0.17 0.34 -0.75 4.58 4.21 1p0sL1 CYS 17 HB2 0.05 0.06 0.06 -0.04 2.97 3.11 1p0sL1 CYS 17 HB3 -0.26 -0.13 -0.02 -0.04 2.97 2.52 1p0sL1 MET 18 H 0.10 0.40 -0.11 -0.55 8.47 8.31 1p0sL1 MET 18 HA 0.20 0.07 0.47 -0.75 4.52 4.50 1p0sL1 MET 18 HB2 0.07 0.07 -0.06 -0.04 2.15 2.19 1p0sL1 MET 18 HB3 0.09 -0.10 0.02 -0.04 2.03 1.99 1p0sL1 MET 18 HG2 0.09 0.19 -0.09 -0.04 2.63 2.77 1p0sL1 MET 18 HG3 0.09 -0.09 -0.06 -0.04 2.56 2.46 1p0sL1 MET 18 HE3 0.14 -0.03 -0.02 -0.04 2.10 2.15 1p0sL1 THR 21 HA 0.25 0.10 0.12 -0.75 4.39 4.10 1p0sL1 THR 21 HB 0.09 -0.12 0.10 -0.04 4.32 4.35 1p0sL1 THR 21 HG23 0.09 -0.01 -0.09 -0.04 1.22 1.18 1p0sL1 CYS 22 H 0.46 0.15 0.14 -0.55 8.50 8.70 1p0sL1 CYS 22 HA 0.20 0.16 1.04 -0.75 4.58 5.22 1p0sL1 CYS 22 HB2 0.16 -0.05 0.15 -0.04 2.97 3.20 1p0sL1 CYS 22 HB3 0.17 0.17 0.01 -0.04 2.97 3.28 1p0sL1 SER 23 H 0.17 0.14 0.20 -0.55 8.46 8.43 1p0sL1 SER 23 HA 0.39 0.13 0.77 -0.75 4.49 5.02 1p0sL1 SER 23 HB2 0.10 -0.07 0.11 -0.04 3.95 4.05 1p0sL1 SER 23 HB3 0.13 0.03 0.07 -0.04 3.93 4.12 1p0sL1 TYR 24 H -0.18 0.09 0.09 -0.55 8.29 7.74 1p0sL1 TYR 24 HA -1.46 0.14 0.06 -0.75 4.56 2.55 1p0sL1 TYR 24 HB2 -1.03 0.04 0.11 -0.04 3.06 2.14 1p0sL1 TYR 24 HB3 -0.42 -0.03 0.10 -0.04 2.98 2.59 1p0sL1 TYR 24 HD2 -1.19 0.01 0.01 -0.04 7.15 5.93 1p0sL1 TYR 24 HE2 -0.15 -0.02 -0.04 -0.04 6.85 6.60 1p0sL1 ALA 27 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 1p0sL1 ALA 27 HB3 0.21 -0.00 -0.39 -0.04 1.41 1.19 1p0sL1 ARG 28 H -0.33 0.66 0.17 -0.55 8.46 8.41 1p0sL1 ARG 28 HA -0.13 -0.03 0.27 -0.75 4.34 3.70 1p0sL1 ARG 28 HB2 -0.59 0.13 0.15 -0.04 1.90 1.56 1p0sL1 ARG 28 HB3 -0.16 -0.04 0.06 -0.04 1.80 1.62 1p0sL1 ARG 28 HG2 -0.08 -0.01 0.08 -0.04 1.67 1.63 1p0sL1 ARG 28 HG3 -0.14 -0.04 0.05 -0.04 1.67 1.50 1p0sL1 ARG 28 HD2 0.04 -0.07 0.03 -0.04 3.22 3.18 1p0sL1 ARG 28 HD3 -0.02 0.00 0.02 -0.04 3.22 3.19 1p0sL1 VAL 30 HA -0.11 -0.12 0.31 -0.75 4.13 3.45 1p0sL1 VAL 30 HB -0.12 -0.07 0.07 -0.04 2.12 1.95 1p0sL1 VAL 30 HG13 -0.14 0.11 0.05 -0.04 0.97 0.95 1p0sL1 VAL 30 HG23 -0.56 -0.03 -0.21 -0.04 0.95 0.11 1p0sL1 PHE 31 H 0.05 0.54 -0.52 -0.55 8.34 7.86 1p0sL1 PHE 31 HA -0.07 0.02 0.40 -0.75 4.62 4.22 1p0sL1 PHE 31 HB2 -0.09 0.09 -0.01 -0.04 3.15 3.09 1p0sL1 PHE 31 HB3 -0.06 -0.07 -0.19 -0.04 3.06 2.71 1p0sL1 PHE 31 HD2 -0.12 0.13 -0.12 -0.04 7.28 7.13 1p0sL1 PHE 31 HE2 -0.53 -0.03 -0.10 -0.04 7.38 6.68 1p0sL1 PHE 31 HZ -0.60 -0.04 -0.08 -0.04 7.32 6.57 1p0sL1 ASP 33 HA 0.02 -0.08 0.36 -0.75 4.63 4.18 1p0sL1 ASP 33 HB2 0.03 0.11 0.28 -0.04 2.71 3.09 1p0sL1 ASP 33 HB3 0.06 0.05 -0.29 -0.04 2.70 2.48 1p0sL1 SER 34 H 0.02 0.14 0.14 -0.55 8.46 8.21 1p0sL1 SER 34 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1p0sL1 SER 34 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1p0sL1 SER 34 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 1p0sL1 ASP 35 H 0.00 0.03 -0.24 -0.55 8.40 7.64 1p0sL1 ASP 35 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1p0sL1 ASP 35 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 1p0sL1 ASP 35 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 1p0sL1 LYS 36 H -0.06 0.11 -0.12 -0.55 8.42 7.81 1p0sL1 LYS 36 HA -0.14 0.02 0.37 -0.75 4.32 3.81 1p0sL1 LYS 36 HB2 -0.06 0.11 0.05 -0.04 1.87 1.92 1p0sL1 LYS 36 HB3 -0.27 0.01 -0.12 -0.04 1.79 1.37 1p0sL1 LYS 36 HG2 -0.08 -0.00 0.00 -0.04 1.46 1.34 1p0sL1 LYS 36 HG3 -0.04 -0.11 -0.00 -0.04 1.46 1.27 1p0sL1 LYS 36 HD2 0.05 0.01 -0.06 -0.04 1.69 1.65 1p0sL1 LYS 36 HD3 0.14 -0.00 -0.09 -0.04 1.68 1.69 1p0sL1 LYS 36 HE2 -0.07 0.04 -0.11 -0.04 2.99 2.80 1p0sL1 LYS 36 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.81 1p0sL1 THR 37 H -0.19 0.45 -0.22 -0.55 8.28 7.76 1p0sL1 THR 37 HA -1.04 0.06 0.26 -0.75 4.39 2.92 1p0sL1 THR 37 HB 0.01 0.10 -0.16 -0.04 4.32 4.23 1p0sL1 THR 37 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.95 1p0sL1 ASN 38 H 0.06 0.57 -0.08 -0.55 8.53 8.53 1p0sL1 ASN 38 HA 0.45 0.04 0.60 -0.75 4.76 5.09 1p0sL1 ASN 38 HB2 0.22 -0.06 0.11 -0.04 2.88 3.11 1p0sL1 ASN 38 HB3 0.44 -0.04 0.03 -0.04 2.79 3.17 1p0sL1 ASN 38 HD21 0.06 -0.09 -0.06 -0.04 7.03 6.90 1p0sL1 ASN 38 HD22 0.06 -0.06 0.02 -0.04 7.74 7.71 1p0sL1 PHE 40 HA 0.01 -0.10 0.23 -0.75 4.62 3.99 1p0sL1 PHE 40 HB2 -0.11 -0.07 0.06 -0.04 3.15 2.98 1p0sL1 PHE 40 HB3 -0.33 0.25 0.16 -0.04 3.06 3.09 1p0sL1 PHE 40 HD2 0.16 0.08 -0.08 -0.04 7.28 7.39 1p0sL1 PHE 40 HE2 0.10 0.00 -0.13 -0.04 7.38 7.32 1p0sL1 PHE 40 HZ -0.39 0.06 -0.10 -0.04 7.32 6.84 1p0sL1 TRP 41 H 0.35 0.33 -0.57 -0.55 7.97 7.53 1p0sL1 TRP 41 HA -0.28 0.05 0.34 -0.75 4.62 3.97 1p0sL1 TRP 41 HB2 0.25 0.18 0.02 -0.04 3.23 3.63 1p0sL1 TRP 41 HB3 0.15 0.01 0.00 -0.04 3.23 3.36 1p0sL1 TRP 41 HD1 0.07 0.01 -0.17 -0.04 7.22 7.09 1p0sL1 TRP 41 HE1 0.10 0.09 -0.35 -0.04 10.20 10.00 1p0sL1 TRP 41 HE3 0.18 0.11 -0.16 -0.04 7.59 7.67 1p0sL1 TRP 41 HZ2 0.20 -0.13 0.06 -0.04 7.44 7.53 1p0sL1 TRP 41 HZ3 0.10 0.13 -0.34 -0.04 7.13 6.97 1p0sL1 TRP 41 HH2 0.32 0.34 -0.06 -0.04 7.19 7.74 1p0sL1 ASN 42 H 0.10 0.38 -0.15 -0.55 8.53 8.32 1p0sL1 ASN 42 HA -0.09 0.12 0.58 -0.75 4.76 4.62 1p0sL1 ASN 42 HB2 0.00 -0.06 0.19 -0.04 2.88 2.98 1p0sL1 ASN 42 HB3 0.08 -0.02 0.08 -0.04 2.79 2.89 1p0sL1 ASN 42 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 1p0sL1 ASN 42 HD22 0.05 -0.09 0.04 -0.04 7.74 7.70 1p0sL1 LYS 43 H -0.25 0.24 -0.77 -0.55 8.42 7.08 1p0sL1 LYS 43 HA -0.10 0.08 0.59 -0.75 4.32 4.13 1p0sL1 LYS 43 HB2 -0.08 0.15 -0.07 -0.04 1.87 1.83 1p0sL1 LYS 43 HB3 -0.04 -0.08 0.11 -0.04 1.79 1.73 1p0sL1 LYS 43 HG2 -0.03 0.16 -0.12 -0.04 1.46 1.42 1p0sL1 LYS 43 HG3 -0.02 -0.03 -0.41 -0.04 1.46 0.96 1p0sL1 LYS 43 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1p0sL1 LYS 43 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.58 1p0sL1 LYS 43 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1p0sL1 LYS 43 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.87 1p0sL1 TYR 44 H -0.36 0.23 -0.09 -0.55 8.29 7.51 1p0sL1 TYR 44 HA -0.37 0.08 0.64 -0.75 4.56 4.15 1p0sL1 TYR 44 HB2 -1.14 0.15 0.05 -0.04 3.06 2.08 1p0sL1 TYR 44 HB3 -1.09 0.11 0.25 -0.04 2.98 2.21 1p0sL1 TYR 44 HD2 -1.05 -0.05 -0.03 -0.04 7.15 5.98 1p0sL1 TYR 44 HE2 0.00 0.21 -0.10 -0.04 6.85 6.93 1p0sL1 LYS 45 H -0.16 0.29 0.09 -0.55 8.42 8.08 1p0sL1 LYS 45 HA -0.22 0.05 0.29 -0.75 4.32 3.68 1p0sL1 LYS 45 HB2 -0.15 -0.01 0.12 -0.04 1.87 1.79 1p0sL1 LYS 45 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.61 1p0sL1 LYS 45 HG2 -0.10 -0.01 0.02 -0.04 1.46 1.33 1p0sL1 LYS 45 HG3 -0.09 0.11 0.08 -0.04 1.46 1.53 1p0sL1 LYS 45 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 1p0sL1 LYS 45 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 1p0sL1 LYS 45 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.89 1p0sL1 LYS 45 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.90 1p0sL1 ASP 46 H -0.71 0.08 -0.31 -0.55 8.40 6.91 1p0sL1 ASP 46 HA -0.33 0.07 0.51 -0.75 4.63 4.13 1p0sL1 ASP 46 HB2 -0.89 0.09 0.01 -0.04 2.71 1.87 1p0sL1 ASP 46 HB3 -0.30 0.01 0.15 -0.04 2.70 2.52 1p0sL1 GLY 47 H -0.76 0.64 -0.53 -0.55 8.43 7.23 1p0sL1 GLY 47 HA2 -0.37 0.14 0.71 -0.51 4.01 3.98 1p0sL1 GLY 47 HA3 -0.92 0.06 0.27 -0.51 4.01 2.91 1p0sL1 ASP 48 H 0.33 0.18 0.07 -0.55 8.40 8.43 1p0sL1 ASP 48 HA 0.04 0.15 0.76 -0.75 4.63 4.82 1p0sL1 ASP 48 HB2 0.11 0.07 0.06 -0.04 2.71 2.91 1p0sL1 ASP 48 HB3 0.27 -0.03 0.24 -0.04 2.70 3.14 1p0sL1 GLN 49 H 0.01 0.32 -0.19 -0.55 8.47 8.07 1p0sL1 GLN 49 HA 0.44 0.11 0.13 -0.75 4.36 4.29 1p0sL1 GLN 49 HB2 0.02 -0.01 0.03 -0.04 2.15 2.16 1p0sL1 GLN 49 HB3 0.09 -0.02 0.02 -0.04 2.02 2.07 1p0sL1 GLN 49 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.29 1p0sL1 GLN 49 HG3 -0.08 0.08 -0.15 -0.04 2.39 2.21 1p0sL1 GLN 49 HE21 -0.33 0.22 -0.07 -0.04 6.97 6.75 1p0sL1 GLN 49 HE22 -0.54 -0.02 -0.17 -0.04 7.69 6.92 1p0sL1 LYS 87 HA 0.00 -0.05 0.15 -0.75 4.32 3.67 1p0sL1 LYS 87 HB2 0.00 -0.11 0.06 -0.04 1.87 1.79 1p0sL1 LYS 87 HB3 -0.00 -0.21 0.16 -0.04 1.79 1.71 1p0sL1 LYS 87 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1p0sL1 LYS 87 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1p0sL1 LYS 87 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1p0sL1 LYS 87 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1p0sL1 LYS 87 HE2 -0.00 0.00 0.01 -0.04 2.99 2.97 1p0sL1 LYS 87 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1p0sL1 LEU 88 H -0.00 0.18 0.12 -0.55 8.37 8.12 1p0sL1 LEU 88 HA -0.00 0.17 0.49 -0.75 4.35 4.26 1p0sL1 LEU 88 HB2 -0.00 -0.10 -0.07 -0.04 1.64 1.43 1p0sL1 LEU 88 HB3 -0.00 -0.09 0.11 -0.04 1.64 1.61 1p0sL1 LEU 88 HG 0.00 0.40 -0.25 -0.04 1.64 1.76 1p0sL1 LEU 88 HD13 -0.00 -0.09 -0.28 -0.04 0.93 0.52 1p0sL1 LEU 88 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1p0sL1 CYS 89 H -0.01 0.24 0.07 -0.55 8.50 8.26 1p0sL1 CYS 89 HA -0.02 0.04 0.49 -0.75 4.58 4.33 1p0sL1 CYS 89 HB2 -0.02 0.04 -0.04 -0.04 2.97 2.91 1p0sL1 CYS 89 HB3 -0.04 0.04 -0.04 -0.04 2.97 2.89 1p0sL1 SER 90 H -0.01 0.06 -0.11 -0.55 8.46 7.85 1p0sL1 SER 90 HA -0.01 0.09 0.29 -0.75 4.49 4.12 1p0sL1 SER 90 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1p0sL1 SER 90 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 1p0sL1 LEU 91 H -0.01 0.04 -0.76 -0.55 8.37 7.10 1p0sL1 LEU 91 HA -0.01 0.10 0.30 -0.75 4.35 3.99 1p0sL1 LEU 91 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 1p0sL1 LEU 91 HB3 -0.01 -0.28 0.14 -0.04 1.64 1.45 1p0sL1 LEU 91 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 1p0sL1 LEU 91 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 1p0sL1 LEU 91 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1p0sL1 ASP 92 H -0.01 -0.01 -0.04 -0.55 8.40 7.79 1p0sL1 ASP 92 HA -0.01 0.24 0.67 -0.75 4.63 4.77 1p0sL1 ASP 92 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 1p0sL1 ASP 92 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.66 1p0sL1 ASN 93 H -0.02 0.49 -0.05 -0.55 8.53 8.40 1p0sL1 ASN 93 HA -0.03 0.06 0.34 -0.75 4.76 4.38 1p0sL1 ASN 93 HB2 -0.03 -0.02 -0.21 -0.04 2.88 2.58 1p0sL1 ASN 93 HB3 -0.03 0.05 0.21 -0.04 2.79 2.97 1p0sL1 ASN 93 HD21 -0.05 0.53 0.07 -0.04 7.03 7.53 1p0sL1 ASN 93 HD22 -0.05 0.36 0.10 -0.04 7.74 8.11 1p0sL1 GLY 94 H -0.02 0.00 -0.13 -0.55 8.43 7.74 1p0sL1 GLY 94 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 1p0sL1 GLY 94 HA3 -0.02 0.01 0.21 -0.51 4.01 3.70 1p0sL1 ASP 95 H -0.02 0.28 -0.71 -0.55 8.40 7.39 1p0sL1 ASP 95 HA -0.02 0.05 0.22 -0.75 4.63 4.13 1p0sL1 ASP 95 HB2 -0.01 0.11 -0.33 -0.04 2.71 2.43 1p0sL1 ASP 95 HB3 -0.01 -0.04 0.23 -0.04 2.70 2.84 1p0sL1 CYS 96 H -0.04 0.34 -0.03 -0.55 8.50 8.23 1p0sL1 CYS 96 HA -0.04 0.11 1.01 -0.75 4.58 4.91 1p0sL1 CYS 96 HB2 -0.05 0.09 -0.09 -0.04 2.97 2.88 1p0sL1 CYS 96 HB3 -0.04 -0.08 -0.11 -0.04 2.97 2.69 1p0sL1 ASP 97 H -0.06 0.41 0.07 -0.55 8.40 8.27 1p0sL1 ASP 97 HA -0.08 0.02 0.34 -0.75 4.63 4.16 1p0sL1 ASP 97 HB2 -0.13 0.02 0.10 -0.04 2.71 2.66 1p0sL1 ASP 97 HB3 -0.14 -0.00 0.07 -0.04 2.70 2.58 1p0sL1 GLN 98 H -0.14 0.11 -0.39 -0.55 8.47 7.50 1p0sL1 GLN 98 HA -0.24 0.22 0.88 -0.75 4.36 4.48 1p0sL1 GLN 98 HB2 -0.39 0.08 0.13 -0.04 2.15 1.92 1p0sL1 GLN 98 HB3 -0.89 -0.11 0.16 -0.04 2.02 1.13 1p0sL1 GLN 98 HG2 -0.41 0.08 -0.02 -0.04 2.40 2.01 1p0sL1 GLN 98 HG3 -0.38 -0.01 -0.45 -0.04 2.39 1.51 1p0sL1 GLN 98 HE21 -2.23 -0.01 -0.09 -0.04 6.97 4.60 1p0sL1 GLN 98 HE22 -0.79 0.08 -0.09 -0.04 7.69 6.86 1p0sL1 PHE 99 H -0.43 0.19 0.13 -0.55 8.34 7.68 1p0sL1 PHE 99 HA -0.09 0.05 0.46 -0.75 4.62 4.29 1p0sL1 PHE 99 HB2 0.23 -0.06 -0.05 -0.04 3.15 3.22 1p0sL1 PHE 99 HB3 0.36 0.03 -0.06 -0.04 3.06 3.35 1p0sL1 PHE 99 HD2 0.05 0.04 -0.26 -0.04 7.28 7.07 1p0sL1 PHE 99 HE2 0.04 0.02 -0.22 -0.04 7.38 7.18 1p0sL1 PHE 99 HZ 0.04 -0.03 -0.06 -0.04 7.32 7.23 1p0sL1 CYS 100 H -0.19 0.16 0.21 -0.55 8.50 8.13 1p0sL1 CYS 100 HA -0.28 0.24 0.93 -0.75 4.58 4.72 1p0sL1 CYS 100 HB2 -0.10 0.21 -0.08 -0.04 2.97 2.97 1p0sL1 CYS 100 HB3 -0.12 -0.09 0.06 -0.04 2.97 2.78 1p0sL1 HIS 101 H -0.12 0.52 0.24 -0.55 8.41 8.51 1p0sL1 HIS 101 HA 0.01 0.10 0.82 -0.75 4.63 4.81 1p0sL1 HIS 101 HB2 0.01 -0.06 -0.05 -0.04 3.26 3.13 1p0sL1 HIS 101 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 1p0sL1 HIS 101 HD2 -0.03 0.02 -0.15 -0.04 6.97 6.77 1p0sL1 HIS 101 HE1 0.16 -0.24 -0.17 -0.04 7.75 7.45 1p0sL1 GLU 102 H 0.07 0.19 0.14 -0.55 8.60 8.47 1p0sL1 GLU 102 HA 0.04 0.29 1.07 -0.75 4.29 4.93 1p0sL1 GLU 102 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 1p0sL1 GLU 102 HB3 0.02 0.14 -0.04 -0.04 1.99 2.07 1p0sL1 GLU 102 HG2 0.01 0.17 -0.25 -0.04 2.34 2.24 1p0sL1 GLU 102 HG3 0.01 -0.15 -0.30 -0.04 2.34 1.86 1p0sL1 GLU 103 H 0.03 0.43 0.11 -0.55 8.60 8.63 1p0sL1 GLU 103 HA 0.02 0.27 1.04 -0.75 4.29 4.86 1p0sL1 GLU 103 HB2 0.02 -0.08 0.12 -0.04 2.09 2.12 1p0sL1 GLU 103 HB3 0.01 0.04 0.07 -0.04 1.99 2.08 1p0sL1 GLU 103 HG2 0.02 0.13 -0.24 -0.04 2.34 2.21 1p0sL1 GLU 103 HG3 0.03 -0.03 -0.22 -0.04 2.34 2.09 1p0sL1 GLN 104 H 0.02 0.15 0.08 -0.55 8.47 8.18 1p0sL1 GLN 104 HA 0.01 0.09 0.25 -0.75 4.36 3.95 1p0sL1 GLN 104 HB2 0.01 0.06 0.15 -0.04 2.15 2.33 1p0sL1 GLN 104 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 1p0sL1 GLN 104 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 1p0sL1 GLN 104 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1p0sL1 GLN 104 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1p0sL1 GLN 104 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1p0sL1 ASN 105 H 0.01 0.23 -1.26 -0.55 8.53 6.96 1p0sL1 ASN 105 HA 0.01 0.01 0.34 -0.75 4.76 4.36 1p0sL1 ASN 105 HB2 0.00 -0.07 0.20 -0.04 2.88 2.98 1p0sL1 ASN 105 HB3 0.01 0.10 0.35 -0.04 2.79 3.20 1p0sL1 ASN 105 HD21 0.01 -0.13 -0.14 -0.04 7.03 6.73 1p0sL1 ASN 105 HD22 0.01 0.46 -0.31 -0.04 7.74 7.85 1p0sL1 SER 106 H 0.01 -0.15 -0.50 -0.55 8.46 7.28 1p0sL1 SER 106 HA 0.01 0.38 0.70 -0.75 4.49 4.83 1p0sL1 SER 106 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 1p0sL1 SER 106 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 1p0sL1 VAL 107 H 0.01 0.18 0.08 -0.55 8.24 7.96 1p0sL1 VAL 107 HA 0.03 0.26 1.00 -0.75 4.13 4.67 1p0sL1 VAL 107 HB 0.01 0.04 -0.11 -0.04 2.12 2.02 1p0sL1 VAL 107 HG13 -0.00 -0.03 -0.31 -0.04 0.97 0.59 1p0sL1 VAL 107 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 1p0sL1 VAL 108 H 0.09 1.08 0.40 -0.55 8.24 9.26 1p0sL1 VAL 108 HA 0.08 0.15 0.86 -0.75 4.13 4.47 1p0sL1 VAL 108 HB 0.11 -0.06 -0.03 -0.04 2.12 2.09 1p0sL1 VAL 108 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.77 1p0sL1 VAL 108 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 1p0sL1 CYS 109 H 0.10 0.23 0.19 -0.55 8.50 8.47 1p0sL1 CYS 109 HA 0.25 0.20 1.16 -0.75 4.58 5.44 1p0sL1 CYS 109 HB2 0.05 0.32 0.23 -0.04 2.97 3.52 1p0sL1 CYS 109 HB3 0.05 -0.01 0.04 -0.04 2.97 3.01 1p0sL1 SER 110 H 0.43 0.40 0.16 -0.55 8.46 8.90 1p0sL1 SER 110 HA 0.12 0.16 0.79 -0.75 4.49 4.80 1p0sL1 SER 110 HB2 0.17 -0.02 0.11 -0.04 3.95 4.17 1p0sL1 SER 110 HB3 0.06 0.03 -0.15 -0.04 3.93 3.84 1p0sL1 CYS 111 H 0.15 0.18 0.11 -0.55 8.50 8.39 1p0sL1 CYS 111 HA -0.25 0.12 0.85 -0.75 4.58 4.55 1p0sL1 CYS 111 HB2 0.09 0.07 -0.25 -0.04 2.97 2.84 1p0sL1 CYS 111 HB3 -0.09 -0.01 -0.03 -0.04 2.97 2.80 1p0sL1 ALA 112 H -0.15 0.13 0.06 -0.55 8.40 7.89 1p0sL1 ALA 112 HA 0.49 0.12 0.64 -0.75 4.34 4.84 1p0sL1 ALA 112 HB3 0.18 0.01 0.04 -0.04 1.41 1.61 1p0sL1 ARG 113 H 0.19 0.09 0.14 -0.55 8.46 8.33 1p0sL1 ARG 113 HA 0.10 0.04 0.42 -0.75 4.34 4.15 1p0sL1 ARG 113 HB2 0.09 -0.02 0.16 -0.04 1.90 2.09 1p0sL1 ARG 113 HB3 0.05 0.04 0.00 -0.04 1.80 1.84 1p0sL1 ARG 113 HG2 0.05 0.02 0.06 -0.04 1.67 1.76 1p0sL1 ARG 113 HG3 0.05 0.02 0.07 -0.04 1.67 1.77 1p0sL1 ARG 113 HD2 0.11 -0.05 0.11 -0.04 3.22 3.34 1p0sL1 ARG 113 HD3 0.06 0.03 0.04 -0.04 3.22 3.30 1p0sL1 GLY 114 H 0.03 0.15 0.22 -0.55 8.43 8.28 1p0sL1 GLY 114 HA2 -0.07 0.00 0.35 -0.51 4.01 3.79 1p0sL1 GLY 114 HA3 -0.15 0.09 0.66 -0.51 4.01 4.10 1p0sL1 TYR 115 H 0.12 0.27 0.00 -0.55 8.29 8.13 1p0sL1 TYR 115 HA -0.00 0.30 0.97 -0.75 4.56 5.07 1p0sL1 TYR 115 HB2 -0.01 0.18 -0.06 -0.04 3.06 3.13 1p0sL1 TYR 115 HB3 -0.02 -0.11 -0.11 -0.04 2.98 2.70 1p0sL1 TYR 115 HD2 -0.02 0.01 -0.47 -0.04 7.15 6.63 1p0sL1 TYR 115 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.68 1p0sL1 THR 116 H 0.17 0.57 0.25 -0.55 8.28 8.71 1p0sL1 THR 116 HA 0.07 0.12 0.83 -0.75 4.39 4.66 1p0sL1 THR 116 HB 0.04 0.00 -0.16 -0.04 4.32 4.17 1p0sL1 THR 116 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 1p0sL1 LEU 117 H 0.05 0.16 0.06 -0.55 8.37 8.09 1p0sL1 LEU 117 HA 0.01 0.23 0.54 -0.75 4.35 4.37 1p0sL1 LEU 117 HB2 0.04 -0.07 0.04 -0.04 1.64 1.61 1p0sL1 LEU 117 HB3 0.03 -0.05 0.19 -0.04 1.64 1.77 1p0sL1 LEU 117 HG 0.02 -0.09 -0.12 -0.04 1.64 1.41 1p0sL1 LEU 117 HD13 0.01 0.10 -0.48 -0.04 0.93 0.52 1p0sL1 LEU 117 HD23 0.04 0.07 0.09 -0.04 0.89 1.06 1p0sL1 ALA 118 H 0.01 0.20 0.20 -0.55 8.40 8.27 1p0sL1 ALA 118 HA 0.01 0.00 0.26 -0.75 4.34 3.86 1p0sL1 ALA 118 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.31 1p0sL1 ASP 119 H 0.01 0.11 0.12 -0.55 8.40 8.09 1p0sL1 ASP 119 HA 0.01 0.05 0.43 -0.75 4.63 4.37 1p0sL1 ASP 119 HB2 0.01 -0.01 0.22 -0.04 2.71 2.88 1p0sL1 ASP 119 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1p0sL1 ASN 120 H 0.01 0.10 0.44 -0.55 8.53 8.53 1p0sL1 ASN 120 HA 0.00 0.09 0.56 -0.75 4.76 4.66 1p0sL1 ASN 120 HB2 0.00 0.13 -0.27 -0.04 2.88 2.70 1p0sL1 ASN 120 HB3 -0.00 -0.02 -0.08 -0.04 2.79 2.65 1p0sL1 ASN 120 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1p0sL1 ASN 120 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 1p0sL1 GLY 121 H 0.01 0.53 0.25 -0.55 8.43 8.68 1p0sL1 GLY 121 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1p0sL1 GLY 121 HA3 0.01 0.17 0.74 -0.51 4.01 4.42 1p0sL1 LYS 122 H -0.00 -0.11 -0.23 -0.55 8.42 7.53 1p0sL1 LYS 122 HA -0.01 0.26 1.02 -0.75 4.32 4.84 1p0sL1 LYS 122 HB2 -0.01 -0.13 0.06 -0.04 1.87 1.75 1p0sL1 LYS 122 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 1p0sL1 LYS 122 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 1p0sL1 LYS 122 HG3 -0.01 0.25 0.05 -0.04 1.46 1.71 1p0sL1 LYS 122 HD2 0.00 0.00 -0.97 -0.04 1.69 0.68 1p0sL1 LYS 122 HD3 -0.00 0.04 -0.19 -0.04 1.68 1.49 1p0sL1 LYS 122 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1p0sL1 LYS 122 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1p0sL1 ALA 123 H -0.01 0.01 0.09 -0.55 8.40 7.94 1p0sL1 ALA 123 HA -0.05 0.07 0.50 -0.75 4.34 4.11 1p0sL1 ALA 123 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 1p0sL1 CYS 124 H -0.07 0.24 0.16 -0.55 8.50 8.28 1p0sL1 CYS 124 HA -0.02 0.14 0.80 -0.75 4.58 4.74 1p0sL1 CYS 124 HB2 -0.28 0.02 0.05 -0.04 2.97 2.73 1p0sL1 CYS 124 HB3 -0.30 -0.00 -0.12 -0.04 2.97 2.50 1p0sL1 ILE 125 H 0.07 0.76 0.32 -0.55 8.25 8.85 1p0sL1 ILE 125 HA 0.09 0.24 0.99 -0.75 4.18 4.74 1p0sL1 ILE 125 HB 0.05 -0.03 0.08 -0.04 1.89 1.94 1p0sL1 ILE 125 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 1p0sL1 ILE 125 HG13 0.03 -0.12 -0.02 -0.04 1.21 1.06 1p0sL1 ILE 125 HG23 0.03 0.07 0.03 -0.04 0.93 1.01 1p0sL1 ILE 125 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1p0sL1 PRO 126 HA -0.18 0.16 0.67 -0.51 4.44 4.59 1p0sL1 PRO 126 HB2 -0.04 0.03 0.06 -0.04 2.28 2.29 1p0sL1 PRO 126 HB3 -0.12 0.07 0.17 -0.04 2.02 2.10 1p0sL1 PRO 126 HG2 0.05 0.06 0.09 -0.04 2.03 2.18 1p0sL1 PRO 126 HG3 0.24 0.05 0.05 -0.04 2.03 2.33 1p0sL1 PRO 126 HD2 0.04 0.09 0.24 -0.04 3.68 4.00 1p0sL1 PRO 126 HD3 0.12 0.21 0.31 -0.04 3.65 4.25 1p0sL1 THR 127 H -0.16 0.42 0.33 -0.55 8.28 8.31 1p0sL1 THR 127 HA -0.03 0.16 0.74 -0.75 4.39 4.51 1p0sL1 THR 127 HB -0.07 -0.01 0.01 -0.04 4.32 4.21 1p0sL1 THR 127 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.17 1p0sL1 GLY 128 H -0.10 0.14 0.08 -0.55 8.43 8.00 1p0sL1 GLY 128 HA2 -0.03 0.21 0.66 -0.51 4.01 4.34 1p0sL1 GLY 128 HA3 -0.03 -0.00 0.25 -0.51 4.01 3.72 1p0sL1 PRO 129 HA -0.20 0.11 0.41 -0.51 4.44 4.25 1p0sL1 PRO 129 HB2 -0.29 0.04 0.05 -0.04 2.28 2.04 1p0sL1 PRO 129 HB3 -0.10 0.02 0.11 -0.04 2.02 2.00 1p0sL1 PRO 129 HG2 0.18 0.04 0.00 -0.04 2.03 2.21 1p0sL1 PRO 129 HG3 0.06 0.04 0.06 -0.04 2.03 2.14 1p0sL1 PRO 129 HD2 0.01 0.09 0.20 -0.04 3.68 3.95 1p0sL1 PRO 129 HD3 -0.02 0.15 0.15 -0.04 3.65 3.90 1p0sL1 TYR 130 H 0.02 -0.02 -0.64 -0.55 8.29 7.09 1p0sL1 TYR 130 HA -0.03 0.25 0.72 -0.75 4.56 4.74 1p0sL1 TYR 130 HB2 -0.03 -0.09 0.02 -0.04 3.06 2.93 1p0sL1 TYR 130 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 1p0sL1 TYR 130 HD2 -0.01 -0.03 -0.11 -0.04 7.15 6.96 1p0sL1 TYR 130 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 1p0sL1 PRO 131 HA -0.19 -0.00 0.53 -0.51 4.44 4.27 1p0sL1 PRO 131 HB2 -0.52 0.11 0.02 -0.04 2.28 1.85 1p0sL1 PRO 131 HB3 -0.50 -0.05 0.16 -0.04 2.02 1.59 1p0sL1 PRO 131 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 1p0sL1 PRO 131 HG3 -0.04 0.03 0.04 -0.04 2.03 2.03 1p0sL1 PRO 131 HD2 -0.08 0.17 -0.02 -0.04 3.68 3.71 1p0sL1 PRO 131 HD3 -0.11 0.32 0.01 -0.04 3.65 3.83 1p0sL1 CYS 132 H -0.08 0.10 0.15 -0.55 8.50 8.13 1p0sL1 CYS 132 HA 0.05 0.10 0.44 -0.75 4.58 4.42 1p0sL1 CYS 132 HB2 0.07 -0.05 0.12 -0.04 2.97 3.07 1p0sL1 CYS 132 HB3 0.04 0.02 0.12 -0.04 2.97 3.11 1p0sL1 GLY 133 H 0.07 0.10 0.11 -0.55 8.43 8.17 1p0sL1 GLY 133 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 1p0sL1 GLY 133 HA3 0.08 0.07 0.31 -0.51 4.01 3.96 1p0sL1 LYS 134 H 0.08 0.28 -0.64 -0.55 8.42 7.59 1p0sL1 LYS 134 HA 0.05 0.12 0.93 -0.75 4.32 4.67 1p0sL1 LYS 134 HB2 0.06 0.13 -0.03 -0.04 1.87 1.99 1p0sL1 LYS 134 HB3 0.04 0.03 -0.06 -0.04 1.79 1.76 1p0sL1 LYS 134 HG2 0.17 0.10 -0.22 -0.04 1.46 1.47 1p0sL1 LYS 134 HG3 0.12 -0.03 -0.06 -0.04 1.46 1.44 1p0sL1 LYS 134 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1p0sL1 LYS 134 HD3 0.05 0.06 -0.03 -0.04 1.68 1.71 1p0sL1 LYS 134 HE2 0.05 0.00 -0.08 -0.04 2.99 2.92 1p0sL1 LYS 134 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 1p0sL1 GLN 135 H 0.03 0.14 0.13 -0.55 8.47 8.23 1p0sL1 GLN 135 HA 0.05 0.06 0.47 -0.75 4.36 4.18 1p0sL1 GLN 135 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 1p0sL1 GLN 135 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 1p0sL1 GLN 135 HG2 0.02 0.01 -0.01 -0.04 2.40 2.39 1p0sL1 GLN 135 HG3 0.02 0.04 0.03 -0.04 2.39 2.45 1p0sL1 GLN 135 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1p0sL1 GLN 135 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 1p0sL1 THR 136 H 0.06 0.13 0.11 -0.55 8.28 8.04 1p0sL1 THR 136 HA 0.11 0.22 0.44 -0.75 4.39 4.40 1p0sL1 THR 136 HB 0.20 0.01 0.20 -0.04 4.32 4.70 1p0sL1 THR 136 HG23 0.19 0.02 0.05 -0.04 1.22 1.44 1p0sL1 LEU 137 H 0.03 0.34 -0.96 -0.55 8.37 7.23 1p0sL1 LEU 137 HA 0.02 0.05 0.45 -0.75 4.35 4.12 1p0sL1 LEU 137 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1p0sL1 LEU 137 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 1p0sL1 LEU 137 HG 0.02 -0.11 -0.08 -0.04 1.64 1.44 1p0sL1 LEU 137 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1p0sL1 LEU 137 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1p0sL1 GLU 138 H 0.03 0.51 0.07 -0.55 8.60 8.67 1p0sL1 GLU 138 HA -0.00 0.19 0.43 -0.75 4.29 4.15 1p0sL1 GLU 138 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 1p0sL1 GLU 138 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1p0sL1 GLU 138 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.19 1p0sL1 GLU 138 HG3 0.05 0.05 -0.23 -0.04 2.34 2.18