============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 7 1.040 85.517 -53.155 -99.601 -99.200 -91.000 TRP6 7 1.020 84.092 -51.687 -98.414 -99.200 -91.000 PHE 9 1.000 89.539 -55.505-108.863 -99.200 -91.000 TRP 15 1.040 95.979 -42.599-104.024 -99.200 -91.000 TRP6 15 1.020 97.347 -40.799-103.327 -99.200 -91.000 TYR 17 0.840 88.016 -36.275-105.831 -99.200 -91.000 PHE 36 1.000 114.211 -45.325 -95.184 -99.200 -91.000 PHE 48 1.000 130.515 -46.155 -86.376 -99.200 -91.000 TYR 50 0.840 134.783 -50.212 -94.945 -99.200 -91.000 HIS 58 0.900 148.873 -40.566 -93.548 -99.200 -91.000 PHE 72 1.000 166.203 -43.409-104.844 -99.200 -91.000 TYR 82 0.840 182.601 -45.341-105.383 -99.200 -91.000 HIS 106 0.900 213.412 -38.348-122.760 -99.200 -91.000 TYR 152 0.840 231.530 -56.056-130.292 -99.200 -91.000 HIS 175 0.900 188.493 -37.976-124.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ghgJ1 ALA 27 HA 0.02 -0.06 0.19 -0.75 4.34 3.73 3ghgJ1 ALA 27 HB3 0.02 -0.02 0.01 -0.04 1.41 1.37 3ghgJ1 CYS 28 H 0.02 0.08 0.10 -0.55 8.50 8.15 3ghgJ1 CYS 28 HA 0.05 0.23 0.79 -0.75 4.58 4.90 3ghgJ1 CYS 28 HB2 0.03 0.02 0.12 -0.04 2.97 3.10 3ghgJ1 CYS 28 HB3 0.02 -0.01 0.07 -0.04 2.97 3.01 3ghgJ1 LYS 29 H 0.04 0.07 -0.12 -0.55 8.42 7.85 3ghgJ1 LYS 29 HA 0.06 0.16 0.76 -0.75 4.32 4.55 3ghgJ1 LYS 29 HB2 0.03 -0.05 0.07 -0.04 1.87 1.87 3ghgJ1 LYS 29 HB3 0.03 0.02 0.20 -0.04 1.79 2.00 3ghgJ1 LYS 29 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 3ghgJ1 LYS 29 HG3 0.04 0.03 -0.06 -0.04 1.46 1.43 3ghgJ1 LYS 29 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 3ghgJ1 LYS 29 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3ghgJ1 LYS 29 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 3ghgJ1 LYS 29 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 3ghgJ1 ASP 30 H 0.14 0.37 -0.10 -0.55 8.40 8.25 3ghgJ1 ASP 30 HA 0.04 0.15 0.84 -0.75 4.63 4.91 3ghgJ1 ASP 30 HB2 0.04 0.08 -0.22 -0.04 2.71 2.57 3ghgJ1 ASP 30 HB3 0.08 -0.01 0.02 -0.04 2.70 2.75 3ghgJ1 SER 31 H 0.02 0.21 0.02 -0.55 8.46 8.17 3ghgJ1 SER 31 HA 0.31 0.15 0.80 -0.75 4.49 5.00 3ghgJ1 SER 31 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.92 3ghgJ1 SER 31 HB3 0.03 0.02 0.15 -0.04 3.93 4.09 3ghgJ1 ASP 32 H -0.50 0.21 -0.11 -0.55 8.40 7.45 3ghgJ1 ASP 32 HA -0.22 0.11 0.59 -0.75 4.63 4.36 3ghgJ1 ASP 32 HB2 -1.12 -0.00 0.03 -0.04 2.71 1.58 3ghgJ1 ASP 32 HB3 -0.44 0.01 0.05 -0.04 2.70 2.28 3ghgJ1 TRP 33 H 0.00 -0.03 -0.25 -0.55 7.97 7.15 3ghgJ1 TRP 33 HA -0.05 0.06 0.00 -0.75 4.62 3.87 3ghgJ1 TRP 33 HB2 -0.09 0.09 -0.01 -0.04 3.23 3.18 3ghgJ1 TRP 33 HB3 -0.05 -0.00 0.06 -0.04 3.23 3.19 3ghgJ1 TRP 33 HD1 -0.06 -0.02 0.15 -0.04 7.22 7.25 3ghgJ1 TRP 33 HE1 -0.03 0.32 0.21 -0.04 10.20 10.66 3ghgJ1 TRP 33 HE3 -0.02 0.03 -0.01 -0.04 7.59 7.54 3ghgJ1 TRP 33 HZ2 -0.02 0.03 0.05 -0.04 7.44 7.46 3ghgJ1 TRP 33 HZ3 -0.02 0.00 -0.00 -0.04 7.13 7.07 3ghgJ1 TRP 33 HH2 -0.02 -0.00 0.02 -0.04 7.19 7.15 3ghgJ1 PRO 34 HA -0.05 0.15 0.50 -0.51 4.44 4.53 3ghgJ1 PRO 34 HB2 0.10 0.03 -0.00 -0.04 2.28 2.37 3ghgJ1 PRO 34 HB3 0.10 0.02 0.15 -0.04 2.02 2.24 3ghgJ1 PRO 34 HG2 0.10 0.01 0.04 -0.04 2.03 2.13 3ghgJ1 PRO 34 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 3ghgJ1 PRO 34 HD2 0.20 0.06 0.09 -0.04 3.68 3.99 3ghgJ1 PRO 34 HD3 0.16 0.11 0.14 -0.04 3.65 4.03 3ghgJ1 PHE 35 H 0.25 0.14 0.13 -0.55 8.34 8.31 3ghgJ1 PHE 35 HA 0.07 0.15 0.87 -0.75 4.62 4.96 3ghgJ1 PHE 35 HB2 0.04 -0.04 0.12 -0.04 3.15 3.24 3ghgJ1 PHE 35 HB3 0.04 0.06 0.02 -0.04 3.06 3.15 3ghgJ1 PHE 35 HD2 0.04 -0.03 0.02 -0.04 7.28 7.27 3ghgJ1 PHE 35 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3ghgJ1 PHE 35 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 3ghgJ1 CYS 36 H 0.15 0.12 0.09 -0.55 8.50 8.32 3ghgJ1 CYS 36 HA 0.11 0.00 0.23 -0.75 4.58 4.16 3ghgJ1 CYS 36 HB2 0.12 0.06 0.00 -0.04 2.97 3.11 3ghgJ1 CYS 36 HB3 0.12 -0.07 -0.03 -0.04 2.97 2.95 3ghgJ1 SER 37 H 0.10 -0.03 0.08 -0.55 8.46 8.07 3ghgJ1 SER 37 HA 0.07 0.27 0.69 -0.75 4.49 4.76 3ghgJ1 SER 37 HB2 0.06 0.04 0.21 -0.04 3.95 4.21 3ghgJ1 SER 37 HB3 0.08 0.13 0.10 -0.04 3.93 4.20 3ghgJ1 ASP 38 H 0.05 0.06 0.21 -0.55 8.40 8.17 3ghgJ1 ASP 38 HA 0.04 0.27 0.95 -0.75 4.63 5.14 3ghgJ1 ASP 38 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 3ghgJ1 ASP 38 HB3 0.01 0.03 0.06 -0.04 2.70 2.77 3ghgJ1 GLU 39 H 0.06 0.02 0.19 -0.55 8.60 8.32 3ghgJ1 GLU 39 HA -0.04 0.30 0.58 -0.75 4.29 4.37 3ghgJ1 GLU 39 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 3ghgJ1 GLU 39 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 3ghgJ1 GLU 39 HG2 0.10 -0.08 0.03 -0.04 2.34 2.35 3ghgJ1 GLU 39 HG3 0.12 0.06 0.01 -0.04 2.34 2.50 3ghgJ1 ASP 40 H 0.10 -0.11 -0.26 -0.55 8.40 7.59 3ghgJ1 ASP 40 HA 0.15 0.11 0.61 -0.75 4.63 4.75 3ghgJ1 ASP 40 HB2 0.11 -0.18 -0.02 -0.04 2.71 2.58 3ghgJ1 ASP 40 HB3 0.09 0.08 -0.01 -0.04 2.70 2.81 3ghgJ1 TRP 41 H 0.23 0.18 -0.42 -0.55 7.97 7.41 3ghgJ1 TRP 41 HA -0.03 0.33 0.80 -0.75 4.62 4.96 3ghgJ1 TRP 41 HB2 -0.03 -0.00 0.09 -0.04 3.23 3.25 3ghgJ1 TRP 41 HB3 -0.05 0.07 0.01 -0.04 3.23 3.21 3ghgJ1 TRP 41 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 3ghgJ1 TRP 41 HE1 -0.02 -0.03 0.03 -0.04 10.20 10.14 3ghgJ1 TRP 41 HE3 -0.05 0.05 -0.13 -0.04 7.59 7.41 3ghgJ1 TRP 41 HZ2 -0.01 -0.02 0.02 -0.04 7.44 7.38 3ghgJ1 TRP 41 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.05 3ghgJ1 TRP 41 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.13 3ghgJ1 ASN 42 H -0.57 0.17 0.01 -0.55 8.53 7.60 3ghgJ1 ASN 42 HA -0.19 -0.02 0.28 -0.75 4.76 4.08 3ghgJ1 ASN 42 HB2 0.11 -0.04 -0.18 -0.04 2.88 2.74 3ghgJ1 ASN 42 HB3 -0.32 0.13 0.22 -0.04 2.79 2.78 3ghgJ1 ASN 42 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 3ghgJ1 ASN 42 HD22 -0.13 0.02 0.01 -0.04 7.74 7.61 3ghgJ1 TYR 43 H -0.07 0.12 -0.98 -0.55 8.29 6.81 3ghgJ1 TYR 43 HA -0.06 0.15 0.80 -0.75 4.56 4.69 3ghgJ1 TYR 43 HB2 -0.01 0.03 0.09 -0.04 3.06 3.14 3ghgJ1 TYR 43 HB3 -0.02 -0.07 -0.01 -0.04 2.98 2.84 3ghgJ1 TYR 43 HD2 0.00 0.03 -0.00 -0.04 7.15 7.14 3ghgJ1 TYR 43 HE2 0.01 -0.06 -0.02 -0.04 6.85 6.75 3ghgJ1 LYS 44 H 0.02 0.67 0.18 -0.55 8.42 8.74 3ghgJ1 LYS 44 HA -0.08 0.11 0.90 -0.75 4.32 4.50 3ghgJ1 LYS 44 HB2 -0.01 0.15 0.22 -0.04 1.87 2.19 3ghgJ1 LYS 44 HB3 -0.09 -0.04 -0.04 -0.04 1.79 1.58 3ghgJ1 LYS 44 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 3ghgJ1 LYS 44 HG3 -0.06 0.02 0.06 -0.04 1.46 1.45 3ghgJ1 LYS 44 HD2 0.02 0.07 -0.25 -0.04 1.69 1.49 3ghgJ1 LYS 44 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3ghgJ1 LYS 44 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 3ghgJ1 LYS 44 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 3ghgJ1 CYS 45 H -0.17 0.24 0.13 -0.55 8.50 8.15 3ghgJ1 CYS 45 HA -0.46 0.15 0.78 -0.75 4.58 4.30 3ghgJ1 CYS 45 HB2 -0.23 0.03 -0.07 -0.04 2.97 2.66 3ghgJ1 CYS 45 HB3 -0.42 0.01 0.08 -0.04 2.97 2.59 3ghgJ1 PRO 46 HA -0.11 0.08 0.42 -0.51 4.44 4.32 3ghgJ1 PRO 46 HB2 -0.04 0.02 0.04 -0.04 2.28 2.26 3ghgJ1 PRO 46 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 3ghgJ1 PRO 46 HG2 -0.05 0.01 0.00 -0.04 2.03 1.95 3ghgJ1 PRO 46 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 3ghgJ1 PRO 46 HD2 -0.24 0.10 0.17 -0.04 3.68 3.66 3ghgJ1 PRO 46 HD3 -0.20 0.15 0.18 -0.04 3.65 3.75 3ghgJ1 SER 47 H -0.08 0.11 0.19 -0.55 8.46 8.14 3ghgJ1 SER 47 HA -0.06 0.14 0.52 -0.75 4.49 4.34 3ghgJ1 SER 47 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.97 3ghgJ1 SER 47 HB3 -0.06 0.15 0.19 -0.04 3.93 4.16 3ghgJ1 GLY 48 H -0.04 0.22 0.22 -0.55 8.43 8.28 3ghgJ1 GLY 48 HA2 -0.03 0.11 0.43 -0.51 4.01 4.02 3ghgJ1 GLY 48 HA3 -0.03 0.11 0.35 -0.51 4.01 3.94 3ghgJ1 CYS 49 H -0.02 0.06 -0.25 -0.55 8.50 7.74 3ghgJ1 CYS 49 HA -0.01 0.12 0.46 -0.75 4.58 4.40 3ghgJ1 CYS 49 HB2 -0.02 -0.04 0.05 -0.04 2.97 2.92 3ghgJ1 CYS 49 HB3 -0.01 0.08 -0.02 -0.04 2.97 2.98 3ghgJ1 ARG 50 H -0.02 0.14 -0.19 -0.55 8.46 7.84 3ghgJ1 ARG 50 HA -0.01 0.11 0.49 -0.75 4.34 4.18 3ghgJ1 ARG 50 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 3ghgJ1 ARG 50 HB3 -0.01 0.07 0.09 -0.04 1.80 1.90 3ghgJ1 ARG 50 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 3ghgJ1 ARG 50 HG3 -0.00 0.02 0.02 -0.04 1.67 1.66 3ghgJ1 ARG 50 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 3ghgJ1 ARG 50 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 3ghgJ1 MET 51 H -0.01 0.40 -0.09 -0.55 8.47 8.22 3ghgJ1 MET 51 HA 0.02 0.04 0.34 -0.75 4.52 4.17 3ghgJ1 MET 51 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 3ghgJ1 MET 51 HB3 0.01 0.00 -0.00 -0.04 2.03 2.00 3ghgJ1 MET 51 HG2 -0.01 0.07 -0.03 -0.04 2.63 2.62 3ghgJ1 MET 51 HG3 -0.02 0.05 -0.04 -0.04 2.56 2.50 3ghgJ1 MET 51 HE3 0.05 0.00 -0.00 -0.04 2.10 2.11 3ghgJ1 LYS 52 H -0.00 0.61 -0.18 -0.55 8.42 8.29 3ghgJ1 LYS 52 HA 0.01 -0.03 0.55 -0.75 4.32 4.10 3ghgJ1 LYS 52 HB2 -0.00 0.06 0.16 -0.04 1.87 2.05 3ghgJ1 LYS 52 HB3 -0.00 0.11 0.16 -0.04 1.79 2.02 3ghgJ1 LYS 52 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 3ghgJ1 LYS 52 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 3ghgJ1 LYS 52 HD2 0.01 -0.10 0.12 -0.04 1.69 1.68 3ghgJ1 LYS 52 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 3ghgJ1 LYS 52 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 3ghgJ1 LYS 52 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3ghgJ1 GLY 53 H -0.00 0.48 -0.24 -0.55 8.43 8.12 3ghgJ1 GLY 53 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 3ghgJ1 GLY 53 HA3 -0.00 0.04 0.38 -0.51 4.01 3.91 3ghgJ1 LEU 54 H 0.01 0.35 -0.50 -0.55 8.37 7.69 3ghgJ1 LEU 54 HA -0.01 0.11 0.89 -0.75 4.35 4.59 3ghgJ1 LEU 54 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 3ghgJ1 LEU 54 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 3ghgJ1 LEU 54 HG 0.01 0.20 -0.12 -0.04 1.64 1.69 3ghgJ1 LEU 54 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3ghgJ1 LEU 54 HD23 0.00 0.00 -0.16 -0.04 0.89 0.70 3ghgJ1 ILE 55 H 0.02 0.64 0.20 -0.55 8.25 8.56 3ghgJ1 ILE 55 HA 0.04 0.02 0.42 -0.75 4.18 3.91 3ghgJ1 ILE 55 HB 0.02 0.03 0.30 -0.04 1.89 2.20 3ghgJ1 ILE 55 HG12 0.04 -0.03 0.05 -0.04 1.49 1.50 3ghgJ1 ILE 55 HG13 0.03 0.09 0.10 -0.04 1.21 1.39 3ghgJ1 ILE 55 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3ghgJ1 ILE 55 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 3ghgJ1 ASP 56 H 0.01 0.49 0.04 -0.55 8.40 8.39 3ghgJ1 ASP 56 HA 0.02 0.04 0.40 -0.75 4.63 4.33 3ghgJ1 ASP 56 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 3ghgJ1 ASP 56 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 3ghgJ1 GLU 57 H -0.01 0.18 -0.50 -0.55 8.60 7.72 3ghgJ1 GLU 57 HA -0.03 0.03 0.56 -0.75 4.29 4.09 3ghgJ1 GLU 57 HB2 -0.02 0.16 0.18 -0.04 2.09 2.37 3ghgJ1 GLU 57 HB3 -0.03 0.10 0.22 -0.04 1.99 2.24 3ghgJ1 GLU 57 HG2 -0.07 -0.07 -0.18 -0.04 2.34 1.98 3ghgJ1 GLU 57 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.29 3ghgJ1 VAL 58 H -0.03 0.87 0.04 -0.55 8.24 8.56 3ghgJ1 VAL 58 HA -0.30 -0.01 0.45 -0.75 4.13 3.52 3ghgJ1 VAL 58 HB -0.01 0.15 0.17 -0.04 2.12 2.39 3ghgJ1 VAL 58 HG13 0.18 0.07 -0.01 -0.04 0.97 1.17 3ghgJ1 VAL 58 HG23 -0.14 -0.02 0.04 -0.04 0.95 0.79 3ghgJ1 ASN 59 H 0.03 0.58 -0.09 -0.55 8.53 8.50 3ghgJ1 ASN 59 HA 0.24 0.01 0.46 -0.75 4.76 4.73 3ghgJ1 ASN 59 HB2 0.04 0.04 0.13 -0.04 2.88 3.06 3ghgJ1 ASN 59 HB3 0.07 -0.03 -0.02 -0.04 2.79 2.77 3ghgJ1 ASN 59 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 3ghgJ1 ASN 59 HD22 0.05 -0.03 -0.17 -0.04 7.74 7.54 3ghgJ1 GLN 60 H -0.02 0.51 -0.27 -0.55 8.47 8.15 3ghgJ1 GLN 60 HA 0.00 0.00 0.62 -0.75 4.36 4.23 3ghgJ1 GLN 60 HB2 -0.02 0.19 0.25 -0.04 2.15 2.53 3ghgJ1 GLN 60 HB3 -0.05 0.09 0.22 -0.04 2.02 2.24 3ghgJ1 GLN 60 HG2 -0.00 -0.03 0.07 -0.04 2.40 2.40 3ghgJ1 GLN 60 HG3 -0.01 0.00 0.04 -0.04 2.39 2.38 3ghgJ1 GLN 60 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 3ghgJ1 GLN 60 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3ghgJ1 ASP 61 H -0.17 0.80 0.06 -0.55 8.40 8.54 3ghgJ1 ASP 61 HA -0.13 -0.05 0.32 -0.75 4.63 4.02 3ghgJ1 ASP 61 HB2 -0.68 0.22 0.23 -0.04 2.71 2.44 3ghgJ1 ASP 61 HB3 -0.43 -0.06 0.03 -0.04 2.70 2.20 3ghgJ1 PHE 62 H -0.18 0.42 -0.38 -0.55 8.34 7.64 3ghgJ1 PHE 62 HA 0.00 0.06 0.70 -0.75 4.62 4.62 3ghgJ1 PHE 62 HB2 0.01 0.10 0.11 -0.04 3.15 3.33 3ghgJ1 PHE 62 HB3 0.00 -0.05 0.08 -0.04 3.06 3.05 3ghgJ1 PHE 62 HD2 0.00 -0.03 -0.07 -0.04 7.28 7.15 3ghgJ1 PHE 62 HE2 0.00 -0.03 -0.05 -0.04 7.38 7.25 3ghgJ1 PHE 62 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 3ghgJ1 THR 63 H 0.08 0.55 -0.01 -0.55 8.28 8.35 3ghgJ1 THR 63 HA 0.08 0.07 0.71 -0.75 4.39 4.49 3ghgJ1 THR 63 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 3ghgJ1 THR 63 HG23 0.07 0.00 0.05 -0.04 1.22 1.30 3ghgJ1 ASN 64 H 0.02 0.52 -0.02 -0.55 8.53 8.50 3ghgJ1 ASN 64 HA 0.02 0.11 0.74 -0.75 4.76 4.87 3ghgJ1 ASN 64 HB2 -0.00 -0.01 -0.05 -0.04 2.88 2.78 3ghgJ1 ASN 64 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 3ghgJ1 ASN 64 HD21 -0.06 0.02 0.09 -0.04 7.03 7.04 3ghgJ1 ASN 64 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 3ghgJ1 ARG 65 H 0.02 0.39 -0.06 -0.55 8.46 8.26 3ghgJ1 ARG 65 HA 0.02 0.03 0.46 -0.75 4.34 4.10 3ghgJ1 ARG 65 HB2 0.02 0.13 0.22 -0.04 1.90 2.23 3ghgJ1 ARG 65 HB3 0.09 0.07 0.19 -0.04 1.80 2.11 3ghgJ1 ARG 65 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.55 3ghgJ1 ARG 65 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 3ghgJ1 ARG 65 HD2 0.09 0.05 0.04 -0.04 3.22 3.35 3ghgJ1 ARG 65 HD3 0.15 0.00 0.01 -0.04 3.22 3.34 3ghgJ1 ILE 66 H 0.06 0.36 -0.32 -0.55 8.25 7.80 3ghgJ1 ILE 66 HA 0.03 0.03 0.50 -0.75 4.18 3.99 3ghgJ1 ILE 66 HB 0.07 0.34 0.26 -0.04 1.89 2.52 3ghgJ1 ILE 66 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 3ghgJ1 ILE 66 HG13 0.03 -0.08 -0.03 -0.04 1.21 1.09 3ghgJ1 ILE 66 HG23 0.05 -0.06 0.08 -0.04 0.93 0.96 3ghgJ1 ILE 66 HD13 0.02 -0.01 0.04 -0.04 0.88 0.90 3ghgJ1 ASN 67 H 0.04 0.34 -0.37 -0.55 8.53 7.99 3ghgJ1 ASN 67 HA 0.05 -0.00 0.36 -0.75 4.76 4.42 3ghgJ1 ASN 67 HB2 0.04 0.11 0.21 -0.04 2.88 3.20 3ghgJ1 ASN 67 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 3ghgJ1 ASN 67 HD21 0.05 -0.03 0.05 -0.04 7.03 7.06 3ghgJ1 ASN 67 HD22 0.05 -0.03 0.05 -0.04 7.74 7.77 3ghgJ1 LYS 68 H 0.01 0.51 -0.21 -0.55 8.42 8.18 3ghgJ1 LYS 68 HA -0.01 0.04 0.65 -0.75 4.32 4.25 3ghgJ1 LYS 68 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 3ghgJ1 LYS 68 HB3 0.00 0.13 0.17 -0.04 1.79 2.04 3ghgJ1 LYS 68 HG2 -0.02 -0.01 -0.55 -0.04 1.46 0.85 3ghgJ1 LYS 68 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 3ghgJ1 LYS 68 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 3ghgJ1 LYS 68 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 3ghgJ1 LYS 68 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3ghgJ1 LYS 68 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ghgJ1 LEU 69 H -0.02 0.52 -0.13 -0.55 8.37 8.19 3ghgJ1 LEU 69 HA -0.05 -0.01 0.45 -0.75 4.35 3.99 3ghgJ1 LEU 69 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.72 3ghgJ1 LEU 69 HB3 -0.02 0.14 0.31 -0.04 1.64 2.03 3ghgJ1 LEU 69 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 3ghgJ1 LEU 69 HD13 -0.06 0.01 -0.47 -0.04 0.93 0.37 3ghgJ1 LEU 69 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3ghgJ1 LYS 70 H -0.10 0.68 -0.05 -0.55 8.42 8.40 3ghgJ1 LYS 70 HA -0.35 0.00 0.45 -0.75 4.32 3.67 3ghgJ1 LYS 70 HB2 0.04 0.07 0.12 -0.04 1.87 2.05 3ghgJ1 LYS 70 HB3 0.10 -0.05 0.04 -0.04 1.79 1.84 3ghgJ1 LYS 70 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 3ghgJ1 LYS 70 HG3 0.01 0.41 0.00 -0.04 1.46 1.83 3ghgJ1 LYS 70 HD2 0.16 -0.03 -0.01 -0.04 1.69 1.78 3ghgJ1 LYS 70 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 3ghgJ1 LYS 70 HE2 0.10 -0.05 0.01 -0.04 2.99 3.02 3ghgJ1 LYS 70 HE3 0.28 0.01 0.03 -0.04 2.99 3.27 3ghgJ1 ASN 71 H -0.25 0.48 -0.17 -0.55 8.53 8.04 3ghgJ1 ASN 71 HA -0.16 -0.04 0.43 -0.75 4.76 4.24 3ghgJ1 ASN 71 HB2 0.10 -0.04 0.16 -0.04 2.88 3.05 3ghgJ1 ASN 71 HB3 -0.05 0.16 0.29 -0.04 2.79 3.16 3ghgJ1 ASN 71 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.92 3ghgJ1 ASN 71 HD22 0.07 -0.02 0.02 -0.04 7.74 7.76 3ghgJ1 SER 72 H -0.22 0.52 -0.21 -0.55 8.46 8.00 3ghgJ1 SER 72 HA -0.23 0.00 0.42 -0.75 4.49 3.93 3ghgJ1 SER 72 HB2 -0.02 0.10 0.15 -0.04 3.95 4.13 3ghgJ1 SER 72 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 3ghgJ1 LEU 73 H -0.25 0.66 -0.00 -0.55 8.37 8.24 3ghgJ1 LEU 73 HA 0.16 -0.03 0.45 -0.75 4.35 4.18 3ghgJ1 LEU 73 HB2 -0.05 -0.01 0.15 -0.04 1.64 1.69 3ghgJ1 LEU 73 HB3 -0.31 0.18 0.29 -0.04 1.64 1.76 3ghgJ1 LEU 73 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 3ghgJ1 LEU 73 HD13 0.16 -0.00 -0.35 -0.04 0.93 0.69 3ghgJ1 LEU 73 HD23 0.06 -0.03 0.02 -0.04 0.89 0.90 3ghgJ1 PHE 74 H -0.71 0.70 -0.07 -0.55 8.34 7.71 3ghgJ1 PHE 74 HA 0.01 -0.02 0.41 -0.75 4.62 4.27 3ghgJ1 PHE 74 HB2 -0.02 0.08 0.02 -0.04 3.15 3.19 3ghgJ1 PHE 74 HB3 -0.00 -0.07 0.09 -0.04 3.06 3.04 3ghgJ1 PHE 74 HD2 -0.00 -0.03 0.04 -0.04 7.28 7.25 3ghgJ1 PHE 74 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 3ghgJ1 PHE 74 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.16 3ghgJ1 GLU 75 H -0.08 0.45 -0.33 -0.55 8.60 8.09 3ghgJ1 GLU 75 HA -0.01 -0.00 0.52 -0.75 4.29 4.04 3ghgJ1 GLU 75 HB2 -0.35 0.20 0.17 -0.04 2.09 2.07 3ghgJ1 GLU 75 HB3 -0.20 -0.08 0.12 -0.04 1.99 1.78 3ghgJ1 GLU 75 HG2 -0.02 0.32 0.13 -0.04 2.34 2.73 3ghgJ1 GLU 75 HG3 -0.09 -0.06 0.02 -0.04 2.34 2.17 3ghgJ1 TYR 76 H -0.01 0.42 -0.17 -0.55 8.29 7.98 3ghgJ1 TYR 76 HA 0.01 0.11 0.86 -0.75 4.56 4.78 3ghgJ1 TYR 76 HB2 -0.01 0.10 0.15 -0.04 3.06 3.25 3ghgJ1 TYR 76 HB3 -0.00 -0.06 0.05 -0.04 2.98 2.93 3ghgJ1 TYR 76 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 3ghgJ1 TYR 76 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.70 3ghgJ1 GLN 77 H 0.12 0.52 0.03 -0.55 8.47 8.60 3ghgJ1 GLN 77 HA 0.08 0.05 0.60 -0.75 4.36 4.33 3ghgJ1 GLN 77 HB2 0.12 0.12 0.20 -0.04 2.15 2.54 3ghgJ1 GLN 77 HB3 0.07 -0.04 0.03 -0.04 2.02 2.05 3ghgJ1 GLN 77 HG2 0.06 -0.04 0.05 -0.04 2.40 2.43 3ghgJ1 GLN 77 HG3 0.09 0.08 0.04 -0.04 2.39 2.57 3ghgJ1 GLN 77 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 3ghgJ1 GLN 77 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.69 3ghgJ1 LYS 78 H 0.07 0.48 -0.07 -0.55 8.42 8.34 3ghgJ1 LYS 78 HA 0.04 0.05 0.56 -0.75 4.32 4.22 3ghgJ1 LYS 78 HB2 0.03 -0.04 0.04 -0.04 1.87 1.85 3ghgJ1 LYS 78 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 3ghgJ1 LYS 78 HG2 0.02 0.09 0.20 -0.04 1.46 1.73 3ghgJ1 LYS 78 HG3 0.02 -0.08 0.02 -0.04 1.46 1.39 3ghgJ1 LYS 78 HD2 -0.01 0.06 0.09 -0.04 1.69 1.78 3ghgJ1 LYS 78 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.57 3ghgJ1 LYS 78 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 3ghgJ1 LYS 78 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 3ghgJ1 ASN 79 H 0.06 0.28 -0.38 -0.55 8.53 7.94 3ghgJ1 ASN 79 HA 0.04 0.01 0.44 -0.75 4.76 4.50 3ghgJ1 ASN 79 HB2 0.09 0.15 0.11 -0.04 2.88 3.19 3ghgJ1 ASN 79 HB3 0.06 -0.04 0.10 -0.04 2.79 2.87 3ghgJ1 ASN 79 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 3ghgJ1 ASN 79 HD22 0.04 -0.03 0.05 -0.04 7.74 7.75 3ghgJ1 ASN 80 H 0.06 0.30 -0.42 -0.55 8.53 7.92 3ghgJ1 ASN 80 HA 0.05 0.05 0.66 -0.75 4.76 4.77 3ghgJ1 ASN 80 HB2 0.04 0.02 0.14 -0.04 2.88 3.03 3ghgJ1 ASN 80 HB3 0.04 0.27 0.21 -0.04 2.79 3.28 3ghgJ1 ASN 80 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.91 3ghgJ1 ASN 80 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 3ghgJ1 LYS 81 H 0.05 0.40 -0.09 -0.55 8.42 8.22 3ghgJ1 LYS 81 HA 0.07 0.04 0.43 -0.75 4.32 4.11 3ghgJ1 LYS 81 HB2 0.04 0.20 0.20 -0.04 1.87 2.26 3ghgJ1 LYS 81 HB3 0.04 -0.03 0.03 -0.04 1.79 1.80 3ghgJ1 LYS 81 HG2 0.03 0.03 0.11 -0.04 1.46 1.58 3ghgJ1 LYS 81 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 3ghgJ1 LYS 81 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 3ghgJ1 LYS 81 HD3 0.03 -0.04 0.05 -0.04 1.68 1.67 3ghgJ1 LYS 81 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3ghgJ1 LYS 81 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 3ghgJ1 ASP 82 H 0.05 0.30 -0.14 -0.55 8.40 8.06 3ghgJ1 ASP 82 HA 0.03 0.07 0.45 -0.75 4.63 4.43 3ghgJ1 ASP 82 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 3ghgJ1 ASP 82 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 3ghgJ1 SER 83 H 0.05 0.48 -0.19 -0.55 8.46 8.26 3ghgJ1 SER 83 HA 0.03 0.02 0.55 -0.75 4.49 4.33 3ghgJ1 SER 83 HB2 0.04 -0.07 0.05 -0.04 3.95 3.93 3ghgJ1 SER 83 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 3ghgJ1 HIS 84 H 0.14 0.70 -0.07 -0.55 8.41 8.63 3ghgJ1 HIS 84 HA 0.01 -0.01 0.46 -0.75 4.63 4.34 3ghgJ1 HIS 84 HB2 0.01 0.07 0.13 -0.04 3.26 3.44 3ghgJ1 HIS 84 HB3 0.01 0.08 0.13 -0.04 3.20 3.38 3ghgJ1 HIS 84 HD2 0.01 0.02 -0.10 -0.04 6.97 6.86 3ghgJ1 HIS 84 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 3ghgJ1 SER 85 H 0.06 0.47 -0.29 -0.55 8.46 8.16 3ghgJ1 SER 85 HA -0.06 0.01 0.47 -0.75 4.49 4.15 3ghgJ1 SER 85 HB2 0.00 -0.07 0.08 -0.04 3.95 3.93 3ghgJ1 SER 85 HB3 0.03 0.15 0.19 -0.04 3.93 4.26 3ghgJ1 LEU 86 H -0.01 0.40 -0.20 -0.55 8.37 8.01 3ghgJ1 LEU 86 HA -0.02 0.03 0.46 -0.75 4.35 4.06 3ghgJ1 LEU 86 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 3ghgJ1 LEU 86 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3ghgJ1 LEU 86 HG 0.00 0.18 0.12 -0.04 1.64 1.90 3ghgJ1 LEU 86 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3ghgJ1 LEU 86 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3ghgJ1 THR 87 H -0.05 0.56 -0.04 -0.55 8.28 8.20 3ghgJ1 THR 87 HA -0.03 0.03 0.53 -0.75 4.39 4.16 3ghgJ1 THR 87 HB -0.07 0.07 0.11 -0.04 4.32 4.38 3ghgJ1 THR 87 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 3ghgJ1 THR 88 H -0.22 0.66 -0.07 -0.55 8.28 8.10 3ghgJ1 THR 88 HA -0.12 0.03 0.59 -0.75 4.39 4.14 3ghgJ1 THR 88 HB -0.17 0.12 0.13 -0.04 4.32 4.35 3ghgJ1 THR 88 HG23 -0.07 -0.02 -0.00 -0.04 1.22 1.09 3ghgJ1 ASN 89 H -0.07 0.37 -0.35 -0.55 8.53 7.94 3ghgJ1 ASN 89 HA -0.03 0.04 0.60 -0.75 4.76 4.62 3ghgJ1 ASN 89 HB2 -0.03 0.15 0.27 -0.04 2.88 3.23 3ghgJ1 ASN 89 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.69 3ghgJ1 ASN 89 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 3ghgJ1 ASN 89 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 3ghgJ1 ILE 90 H -0.03 0.58 0.08 -0.55 8.25 8.33 3ghgJ1 ILE 90 HA -0.00 0.05 0.85 -0.75 4.18 4.33 3ghgJ1 ILE 90 HB -0.00 -0.04 0.16 -0.04 1.89 1.97 3ghgJ1 ILE 90 HG12 -0.02 0.10 0.21 -0.04 1.49 1.73 3ghgJ1 ILE 90 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.06 3ghgJ1 ILE 90 HG23 -0.00 0.03 0.04 -0.04 0.93 0.96 3ghgJ1 ILE 90 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 3ghgJ1 MET 91 H -0.03 0.40 -0.31 -0.55 8.47 7.98 3ghgJ1 MET 91 HA -0.02 0.09 0.81 -0.75 4.52 4.64 3ghgJ1 MET 91 HB2 -0.03 0.05 0.14 -0.04 2.15 2.26 3ghgJ1 MET 91 HB3 -0.04 0.04 0.17 -0.04 2.03 2.16 3ghgJ1 MET 91 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.51 3ghgJ1 MET 91 HG3 -0.03 -0.04 0.15 -0.04 2.56 2.60 3ghgJ1 MET 91 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 3ghgJ1 GLU 92 H -0.02 0.23 -0.28 -0.55 8.60 7.99 3ghgJ1 GLU 92 HA -0.00 0.14 0.87 -0.75 4.29 4.54 3ghgJ1 GLU 92 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 3ghgJ1 GLU 92 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 3ghgJ1 GLU 92 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 3ghgJ1 GLU 92 HG3 -0.01 0.06 0.28 -0.04 2.34 2.63 3ghgJ1 ILE 93 H 0.00 0.52 0.12 -0.55 8.25 8.34 3ghgJ1 ILE 93 HA 0.02 0.09 0.53 -0.75 4.18 4.05 3ghgJ1 ILE 93 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 3ghgJ1 ILE 93 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 3ghgJ1 ILE 93 HG13 0.01 -0.13 0.23 -0.04 1.21 1.27 3ghgJ1 ILE 93 HG23 0.00 0.05 0.12 -0.04 0.93 1.07 3ghgJ1 ILE 93 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 3ghgJ1 LEU 94 H 0.02 0.20 -0.26 -0.55 8.37 7.79 3ghgJ1 LEU 94 HA 0.09 0.10 0.55 -0.75 4.35 4.34 3ghgJ1 LEU 94 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 3ghgJ1 LEU 94 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 3ghgJ1 LEU 94 HG 0.03 0.01 0.11 -0.04 1.64 1.74 3ghgJ1 LEU 94 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 3ghgJ1 LEU 94 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 3ghgJ1 ARG 95 H 0.03 0.24 -0.28 -0.55 8.46 7.90 3ghgJ1 ARG 95 HA 0.05 0.03 0.49 -0.75 4.34 4.15 3ghgJ1 ARG 95 HB2 -0.01 0.09 0.17 -0.04 1.90 2.11 3ghgJ1 ARG 95 HB3 0.01 0.10 0.17 -0.04 1.80 2.04 3ghgJ1 ARG 95 HG2 0.02 0.01 -0.16 -0.04 1.67 1.50 3ghgJ1 ARG 95 HG3 0.03 -0.10 -0.01 -0.04 1.67 1.55 3ghgJ1 ARG 95 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 3ghgJ1 ARG 95 HD3 0.00 0.05 0.05 -0.04 3.22 3.27 3ghgJ1 GLY 96 H 0.04 0.48 -0.30 -0.55 8.43 8.11 3ghgJ1 GLY 96 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 3ghgJ1 GLY 96 HA3 0.03 0.12 0.28 -0.51 4.01 3.93 3ghgJ1 ASP 97 H 0.09 0.30 -0.48 -0.55 8.40 7.76 3ghgJ1 ASP 97 HA 0.01 0.04 0.54 -0.75 4.63 4.47 3ghgJ1 ASP 97 HB2 0.05 0.10 0.18 -0.04 2.71 3.00 3ghgJ1 ASP 97 HB3 0.11 0.11 0.14 -0.04 2.70 3.02 3ghgJ1 PHE 98 H 0.28 0.45 -0.03 -0.55 8.34 8.50 3ghgJ1 PHE 98 HA 0.00 0.03 0.48 -0.75 4.62 4.38 3ghgJ1 PHE 98 HB2 -0.00 0.10 0.20 -0.04 3.15 3.41 3ghgJ1 PHE 98 HB3 0.00 -0.00 -0.03 -0.04 3.06 2.99 3ghgJ1 PHE 98 HD2 -0.00 0.07 0.01 -0.04 7.28 7.32 3ghgJ1 PHE 98 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 3ghgJ1 PHE 98 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 3ghgJ1 SER 99 H 0.13 0.56 -0.00 -0.55 8.46 8.60 3ghgJ1 SER 99 HA 0.07 0.04 0.54 -0.75 4.49 4.39 3ghgJ1 SER 99 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 3ghgJ1 SER 99 HB3 0.04 -0.03 0.06 -0.04 3.93 3.96 3ghgJ1 SER 100 H 0.03 0.36 -0.32 -0.55 8.46 7.98 3ghgJ1 SER 100 HA 0.01 0.00 0.44 -0.75 4.49 4.19 3ghgJ1 SER 100 HB2 -0.01 0.15 0.21 -0.04 3.95 4.26 3ghgJ1 SER 100 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.87 3ghgJ1 ALA 101 H -0.06 0.65 -0.04 -0.55 8.40 8.41 3ghgJ1 ALA 101 HA -0.05 -0.02 0.40 -0.75 4.34 3.91 3ghgJ1 ALA 101 HB3 -0.20 0.02 0.12 -0.04 1.41 1.31 3ghgJ1 ASN 102 H -0.00 0.65 -0.16 -0.55 8.53 8.47 3ghgJ1 ASN 102 HA 0.01 -0.01 0.42 -0.75 4.76 4.43 3ghgJ1 ASN 102 HB2 0.04 0.12 0.24 -0.04 2.88 3.24 3ghgJ1 ASN 102 HB3 0.04 -0.04 -0.00 -0.04 2.79 2.75 3ghgJ1 ASN 102 HD21 0.09 -0.00 0.00 -0.04 7.03 7.08 3ghgJ1 ASN 102 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 3ghgJ1 ASN 103 H 0.02 0.59 0.01 -0.55 8.53 8.60 3ghgJ1 ASN 103 HA 0.02 -0.00 0.51 -0.75 4.76 4.53 3ghgJ1 ASN 103 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 3ghgJ1 ASN 103 HB3 0.01 0.13 0.21 -0.04 2.79 3.10 3ghgJ1 ASN 103 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3ghgJ1 ASN 103 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 3ghgJ1 ARG 104 H 0.01 0.69 -0.13 -0.55 8.46 8.47 3ghgJ1 ARG 104 HA 0.03 -0.01 0.31 -0.75 4.34 3.91 3ghgJ1 ARG 104 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3ghgJ1 ARG 104 HB3 0.00 0.07 0.18 -0.04 1.80 2.01 3ghgJ1 ARG 104 HG2 0.08 -0.05 -0.19 -0.04 1.67 1.48 3ghgJ1 ARG 104 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 3ghgJ1 ARG 104 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 3ghgJ1 ARG 104 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 3ghgJ1 ASP 105 H 0.02 0.76 -0.01 -0.55 8.40 8.62 3ghgJ1 ASP 105 HA 0.14 -0.02 0.87 -0.75 4.63 4.86 3ghgJ1 ASP 105 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 3ghgJ1 ASP 105 HB3 -0.00 0.09 0.07 -0.04 2.70 2.81 3ghgJ1 ASN 106 H 0.03 0.73 0.04 -0.55 8.53 8.78 3ghgJ1 ASN 106 HA 0.03 0.02 0.70 -0.75 4.76 4.75 3ghgJ1 ASN 106 HB2 0.02 -0.06 0.14 -0.04 2.88 2.93 3ghgJ1 ASN 106 HB3 0.02 0.26 0.21 -0.04 2.79 3.25 3ghgJ1 ASN 106 HD21 0.01 -0.04 -0.19 -0.04 7.03 6.77 3ghgJ1 ASN 106 HD22 0.02 -0.12 -0.61 -0.04 7.74 6.98 3ghgJ1 THR 107 H 0.04 0.43 -0.32 -0.55 8.28 7.87 3ghgJ1 THR 107 HA 0.01 0.01 0.50 -0.75 4.39 4.15 3ghgJ1 THR 107 HB 0.03 0.28 0.21 -0.04 4.32 4.79 3ghgJ1 THR 107 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.97 3ghgJ1 TYR 108 H 0.15 0.33 0.08 -0.55 8.29 8.31 3ghgJ1 TYR 108 HA -0.01 0.03 0.46 -0.75 4.56 4.29 3ghgJ1 TYR 108 HB2 -0.01 0.07 0.25 -0.04 3.06 3.32 3ghgJ1 TYR 108 HB3 -0.01 0.04 0.02 -0.04 2.98 3.00 3ghgJ1 TYR 108 HD2 -0.01 0.02 0.00 -0.04 7.15 7.12 3ghgJ1 TYR 108 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.81 3ghgJ1 ASN 109 H 0.12 0.49 -0.37 -0.55 8.53 8.22 3ghgJ1 ASN 109 HA 0.09 0.01 0.55 -0.75 4.76 4.65 3ghgJ1 ASN 109 HB2 0.05 -0.06 0.11 -0.04 2.88 2.95 3ghgJ1 ASN 109 HB3 0.05 0.22 0.24 -0.04 2.79 3.25 3ghgJ1 ASN 109 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3ghgJ1 ASN 109 HD22 0.03 0.03 0.11 -0.04 7.74 7.86 3ghgJ1 ARG 110 H 0.02 0.60 -0.01 -0.55 8.46 8.52 3ghgJ1 ARG 110 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 3ghgJ1 ARG 110 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 3ghgJ1 ARG 110 HB3 -0.00 0.15 0.24 -0.04 1.80 2.14 3ghgJ1 ARG 110 HG2 -0.02 0.03 -0.30 -0.04 1.67 1.34 3ghgJ1 ARG 110 HG3 -0.01 -0.09 -0.16 -0.04 1.67 1.36 3ghgJ1 ARG 110 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3ghgJ1 ARG 110 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3ghgJ1 VAL 111 H -0.04 0.48 -0.31 -0.55 8.24 7.82 3ghgJ1 VAL 111 HA -0.04 -0.03 0.41 -0.75 4.13 3.71 3ghgJ1 VAL 111 HB -0.14 0.28 0.14 -0.04 2.12 2.36 3ghgJ1 VAL 111 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.65 3ghgJ1 VAL 111 HG23 -0.14 -0.00 0.06 -0.04 0.95 0.83 3ghgJ1 SER 112 H 0.02 0.48 -0.19 -0.55 8.46 8.22 3ghgJ1 SER 112 HA 0.02 -0.02 0.45 -0.75 4.49 4.17 3ghgJ1 SER 112 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 3ghgJ1 SER 112 HB3 0.04 -0.06 0.12 -0.04 3.93 3.99 3ghgJ1 GLU 113 H 0.01 0.43 -0.11 -0.55 8.60 8.39 3ghgJ1 GLU 113 HA 0.01 0.00 0.46 -0.75 4.29 4.02 3ghgJ1 GLU 113 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3ghgJ1 GLU 113 HB3 0.01 0.19 0.21 -0.04 1.99 2.36 3ghgJ1 GLU 113 HG2 0.00 -0.00 -0.52 -0.04 2.34 1.78 3ghgJ1 GLU 113 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 3ghgJ1 ASP 114 H -0.00 0.49 -0.07 -0.55 8.40 8.27 3ghgJ1 ASP 114 HA -0.00 -0.00 0.48 -0.75 4.63 4.35 3ghgJ1 ASP 114 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 3ghgJ1 ASP 114 HB3 -0.01 0.15 0.21 -0.04 2.70 3.01 3ghgJ1 LEU 115 H -0.00 0.57 -0.03 -0.55 8.37 8.37 3ghgJ1 LEU 115 HA -0.00 -0.03 0.36 -0.75 4.35 3.92 3ghgJ1 LEU 115 HB2 0.01 0.14 0.24 -0.04 1.64 1.98 3ghgJ1 LEU 115 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 3ghgJ1 LEU 115 HG -0.01 0.03 0.10 -0.04 1.64 1.72 3ghgJ1 LEU 115 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 3ghgJ1 LEU 115 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 3ghgJ1 ARG 116 H 0.01 0.62 -0.05 -0.55 8.46 8.49 3ghgJ1 ARG 116 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 3ghgJ1 ARG 116 HB2 0.01 0.17 0.22 -0.04 1.90 2.26 3ghgJ1 ARG 116 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 3ghgJ1 ARG 116 HG2 0.02 -0.03 0.08 -0.04 1.67 1.69 3ghgJ1 ARG 116 HG3 0.02 -0.01 0.09 -0.04 1.67 1.72 3ghgJ1 ARG 116 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 3ghgJ1 ARG 116 HD3 0.03 0.03 0.03 -0.04 3.22 3.28 3ghgJ1 SER 117 H 0.00 0.57 -0.14 -0.55 8.46 8.34 3ghgJ1 SER 117 HA -0.00 -0.01 0.44 -0.75 4.49 4.16 3ghgJ1 SER 117 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 3ghgJ1 SER 117 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.00 3ghgJ1 ARG 118 H -0.00 0.53 -0.11 -0.55 8.46 8.33 3ghgJ1 ARG 118 HA -0.00 0.03 0.59 -0.75 4.34 4.20 3ghgJ1 ARG 118 HB2 -0.00 0.14 0.12 -0.04 1.90 2.12 3ghgJ1 ARG 118 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.78 3ghgJ1 ARG 118 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.58 3ghgJ1 ARG 118 HG3 -0.00 0.37 0.06 -0.04 1.67 2.05 3ghgJ1 ARG 118 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 3ghgJ1 ARG 118 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3ghgJ1 ILE 119 H 0.00 0.44 -0.12 -0.55 8.25 8.02 3ghgJ1 ILE 119 HA 0.00 0.03 0.63 -0.75 4.18 4.09 3ghgJ1 ILE 119 HB 0.00 0.09 0.15 -0.04 1.89 2.10 3ghgJ1 ILE 119 HG12 0.00 0.44 -0.03 -0.04 1.49 1.87 3ghgJ1 ILE 119 HG13 0.01 -0.05 -0.04 -0.04 1.21 1.09 3ghgJ1 ILE 119 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 3ghgJ1 ILE 119 HD13 0.00 -0.06 -0.09 -0.04 0.88 0.69 3ghgJ1 GLU 120 H -0.00 0.77 0.15 -0.55 8.60 8.97 3ghgJ1 GLU 120 HA -0.01 0.03 0.54 -0.75 4.29 4.09 3ghgJ1 GLU 120 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 3ghgJ1 GLU 120 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 3ghgJ1 GLU 120 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.31 3ghgJ1 GLU 120 HG3 -0.01 0.18 0.08 -0.04 2.34 2.56 3ghgJ1 VAL 121 H -0.01 0.32 -0.44 -0.55 8.24 7.57 3ghgJ1 VAL 121 HA -0.00 0.04 0.56 -0.75 4.13 3.97 3ghgJ1 VAL 121 HB -0.00 0.15 0.19 -0.04 2.12 2.42 3ghgJ1 VAL 121 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 3ghgJ1 VAL 121 HG23 -0.00 0.01 0.09 -0.04 0.95 1.01 3ghgJ1 LEU 122 H -0.00 0.36 -0.18 -0.55 8.37 8.00 3ghgJ1 LEU 122 HA 0.00 0.04 0.54 -0.75 4.35 4.18 3ghgJ1 LEU 122 HB2 0.00 0.14 0.25 -0.04 1.64 1.99 3ghgJ1 LEU 122 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 3ghgJ1 LEU 122 HG 0.00 0.01 0.06 -0.04 1.64 1.67 3ghgJ1 LEU 122 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3ghgJ1 LEU 122 HD23 -0.00 0.15 0.03 -0.04 0.89 1.02 3ghgJ1 LYS 123 H -0.00 0.54 -0.04 -0.55 8.42 8.37 3ghgJ1 LYS 123 HA 0.00 -0.01 0.48 -0.75 4.32 4.04 3ghgJ1 LYS 123 HB2 -0.00 0.12 0.16 -0.04 1.87 2.11 3ghgJ1 LYS 123 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 3ghgJ1 LYS 123 HG2 0.00 0.07 0.06 -0.04 1.46 1.56 3ghgJ1 LYS 123 HG3 0.00 -0.04 0.08 -0.04 1.46 1.47 3ghgJ1 LYS 123 HD2 0.00 0.27 0.11 -0.04 1.69 2.03 3ghgJ1 LYS 123 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 3ghgJ1 LYS 123 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 3ghgJ1 LYS 123 HE3 0.00 -0.10 -0.26 -0.04 2.99 2.60 3ghgJ1 ARG 124 H -0.00 0.32 -0.31 -0.55 8.46 7.92 3ghgJ1 ARG 124 HA -0.00 0.09 0.73 -0.75 4.34 4.40 3ghgJ1 ARG 124 HB2 -0.00 0.15 0.11 -0.04 1.90 2.12 3ghgJ1 ARG 124 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.79 3ghgJ1 ARG 124 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 3ghgJ1 ARG 124 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 3ghgJ1 ARG 124 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 3ghgJ1 ARG 124 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.15 3ghgJ1 LYS 125 H 0.01 0.21 -0.22 -0.55 8.42 7.85 3ghgJ1 LYS 125 HA 0.02 0.04 0.55 -0.75 4.32 4.18 3ghgJ1 LYS 125 HB2 0.01 0.11 0.20 -0.04 1.87 2.14 3ghgJ1 LYS 125 HB3 0.01 0.07 0.27 -0.04 1.79 2.09 3ghgJ1 LYS 125 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 3ghgJ1 LYS 125 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3ghgJ1 LYS 125 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 3ghgJ1 LYS 125 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 3ghgJ1 LYS 125 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3ghgJ1 LYS 125 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3ghgJ1 VAL 126 H 0.01 1.29 0.31 -0.55 8.24 9.30 3ghgJ1 VAL 126 HA 0.02 -0.00 0.34 -0.75 4.13 3.73 3ghgJ1 VAL 126 HB 0.01 0.04 0.09 -0.04 2.12 2.22 3ghgJ1 VAL 126 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 3ghgJ1 VAL 126 HG23 0.01 -0.02 0.03 -0.04 0.95 0.94 3ghgJ1 ILE 127 H 0.01 0.29 -0.47 -0.55 8.25 7.53 3ghgJ1 ILE 127 HA 0.01 0.06 0.59 -0.75 4.18 4.09 3ghgJ1 ILE 127 HB 0.00 0.14 0.10 -0.04 1.89 2.09 3ghgJ1 ILE 127 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.47 3ghgJ1 ILE 127 HG13 0.00 0.00 0.09 -0.04 1.21 1.26 3ghgJ1 ILE 127 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3ghgJ1 ILE 127 HD13 -0.00 0.01 0.07 -0.04 0.88 0.91 3ghgJ1 GLU 128 H 0.03 0.41 -0.16 -0.55 8.60 8.33 3ghgJ1 GLU 128 HA -0.02 0.01 0.40 -0.75 4.29 3.92 3ghgJ1 GLU 128 HB2 0.07 0.17 0.24 -0.04 2.09 2.53 3ghgJ1 GLU 128 HB3 0.18 -0.06 0.04 -0.04 1.99 2.10 3ghgJ1 GLU 128 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 3ghgJ1 GLU 128 HG3 0.02 0.22 0.18 -0.04 2.34 2.72 3ghgJ1 LYS 129 H 0.08 0.46 -0.13 -0.55 8.42 8.27 3ghgJ1 LYS 129 HA 0.19 0.04 0.56 -0.75 4.32 4.36 3ghgJ1 LYS 129 HB2 0.04 0.08 0.08 -0.04 1.87 2.03 3ghgJ1 LYS 129 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 3ghgJ1 LYS 129 HG2 0.04 0.17 0.06 -0.04 1.46 1.68 3ghgJ1 LYS 129 HG3 0.01 -0.02 0.00 -0.04 1.46 1.42 3ghgJ1 LYS 129 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3ghgJ1 LYS 129 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 3ghgJ1 LYS 129 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3ghgJ1 LYS 129 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 3ghgJ1 VAL 130 H 0.04 0.49 -0.17 -0.55 8.24 8.05 3ghgJ1 VAL 130 HA 0.03 -0.01 0.50 -0.75 4.13 3.90 3ghgJ1 VAL 130 HB 0.02 0.11 0.18 -0.04 2.12 2.39 3ghgJ1 VAL 130 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 3ghgJ1 VAL 130 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.85 3ghgJ1 GLN 131 H 0.00 1.18 -0.01 -0.55 8.47 9.09 3ghgJ1 GLN 131 HA -0.04 -0.02 0.38 -0.75 4.36 3.93 3ghgJ1 GLN 131 HB2 -0.07 0.05 0.04 -0.04 2.15 2.14 3ghgJ1 GLN 131 HB3 -0.20 0.09 0.16 -0.04 2.02 2.03 3ghgJ1 GLN 131 HG2 -0.14 -0.02 -0.02 -0.04 2.40 2.19 3ghgJ1 GLN 131 HG3 -0.17 -0.04 -0.14 -0.04 2.39 2.00 3ghgJ1 GLN 131 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 3ghgJ1 GLN 131 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.56 3ghgJ1 HIS 132 H 0.01 0.57 -0.17 -0.55 8.41 8.28 3ghgJ1 HIS 132 HA -0.00 -0.01 0.49 -0.75 4.63 4.35 3ghgJ1 HIS 132 HB2 -0.00 0.16 0.20 -0.04 3.26 3.58 3ghgJ1 HIS 132 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.12 3ghgJ1 HIS 132 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.91 3ghgJ1 HIS 132 HE1 -0.00 -0.08 -0.04 -0.04 7.75 7.59 3ghgJ1 ILE 133 H 0.09 0.50 -0.20 -0.55 8.25 8.09 3ghgJ1 ILE 133 HA 0.04 -0.03 0.39 -0.75 4.18 3.83 3ghgJ1 ILE 133 HB 0.03 0.14 0.24 -0.04 1.89 2.27 3ghgJ1 ILE 133 HG12 0.02 -0.03 0.01 -0.04 1.49 1.46 3ghgJ1 ILE 133 HG13 0.02 -0.06 0.04 -0.04 1.21 1.17 3ghgJ1 ILE 133 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.76 3ghgJ1 ILE 133 HD13 0.05 0.13 0.02 -0.04 0.88 1.04 3ghgJ1 GLN 134 H 0.01 0.72 -0.05 -0.55 8.47 8.61 3ghgJ1 GLN 134 HA 0.01 0.01 0.43 -0.75 4.36 4.05 3ghgJ1 GLN 134 HB2 -0.01 0.14 0.20 -0.04 2.15 2.43 3ghgJ1 GLN 134 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 3ghgJ1 GLN 134 HG2 -0.00 0.00 0.05 -0.04 2.40 2.42 3ghgJ1 GLN 134 HG3 0.00 0.18 0.09 -0.04 2.39 2.61 3ghgJ1 GLN 134 HE21 -0.01 0.00 -0.08 -0.04 6.97 6.84 3ghgJ1 GLN 134 HE22 -0.00 -0.03 -0.10 -0.04 7.69 7.51 3ghgJ1 LEU 135 H -0.00 0.53 -0.10 -0.55 8.37 8.25 3ghgJ1 LEU 135 HA -0.00 0.02 0.50 -0.75 4.35 4.11 3ghgJ1 LEU 135 HB2 0.00 0.12 0.17 -0.04 1.64 1.89 3ghgJ1 LEU 135 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 3ghgJ1 LEU 135 HG -0.04 0.11 0.10 -0.04 1.64 1.78 3ghgJ1 LEU 135 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 3ghgJ1 LEU 135 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 3ghgJ1 LEU 136 H 0.03 0.65 -0.05 -0.55 8.37 8.44 3ghgJ1 LEU 136 HA 0.02 -0.01 0.55 -0.75 4.35 4.16 3ghgJ1 LEU 136 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 3ghgJ1 LEU 136 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 3ghgJ1 LEU 136 HG 0.06 0.18 0.12 -0.04 1.64 1.96 3ghgJ1 LEU 136 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 3ghgJ1 LEU 136 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.85 3ghgJ1 GLN 137 H 0.01 0.81 -0.05 -0.55 8.47 8.70 3ghgJ1 GLN 137 HA 0.01 -0.02 0.49 -0.75 4.36 4.08 3ghgJ1 GLN 137 HB2 0.01 0.18 0.21 -0.04 2.15 2.51 3ghgJ1 GLN 137 HB3 0.01 -0.08 0.01 -0.04 2.02 1.91 3ghgJ1 GLN 137 HG2 0.01 -0.10 0.07 -0.04 2.40 2.34 3ghgJ1 GLN 137 HG3 0.01 0.36 0.08 -0.04 2.39 2.80 3ghgJ1 GLN 137 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 3ghgJ1 GLN 137 HE22 0.00 -0.04 0.03 -0.04 7.69 7.64 3ghgJ1 LYS 138 H 0.01 0.50 -0.11 -0.55 8.42 8.26 3ghgJ1 LYS 138 HA 0.01 -0.01 0.49 -0.75 4.32 4.06 3ghgJ1 LYS 138 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 3ghgJ1 LYS 138 HB3 0.00 0.17 0.24 -0.04 1.79 2.17 3ghgJ1 LYS 138 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3ghgJ1 LYS 138 HG3 0.01 0.09 0.06 -0.04 1.46 1.57 3ghgJ1 LYS 138 HD2 0.01 -0.03 -0.34 -0.04 1.69 1.29 3ghgJ1 LYS 138 HD3 0.01 -0.10 -0.26 -0.04 1.68 1.29 3ghgJ1 LYS 138 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 3ghgJ1 LYS 138 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 3ghgJ1 ASN 139 H 0.01 0.65 -0.07 -0.55 8.53 8.58 3ghgJ1 ASN 139 HA 0.01 -0.04 0.17 -0.75 4.76 4.14 3ghgJ1 ASN 139 HB2 0.01 0.10 0.22 -0.04 2.88 3.17 3ghgJ1 ASN 139 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.70 3ghgJ1 ASN 139 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 3ghgJ1 ASN 139 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 3ghgJ1 VAL 140 H 0.01 0.52 -0.35 -0.55 8.24 7.87 3ghgJ1 VAL 140 HA 0.01 0.02 0.57 -0.75 4.13 3.97 3ghgJ1 VAL 140 HB 0.00 -0.09 0.09 -0.04 2.12 2.08 3ghgJ1 VAL 140 HG13 0.00 0.13 0.09 -0.04 0.97 1.16 3ghgJ1 VAL 140 HG23 0.00 0.14 0.12 -0.04 0.95 1.17 3ghgJ1 ARG 141 H 0.01 0.56 0.12 -0.55 8.46 8.59 3ghgJ1 ARG 141 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 3ghgJ1 ARG 141 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 3ghgJ1 ARG 141 HB3 0.01 0.19 0.23 -0.04 1.80 2.19 3ghgJ1 ARG 141 HG2 0.02 -0.04 -0.29 -0.04 1.67 1.32 3ghgJ1 ARG 141 HG3 0.02 -0.05 0.05 -0.04 1.67 1.64 3ghgJ1 ARG 141 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3ghgJ1 ARG 141 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3ghgJ1 ALA 142 H 0.01 0.55 -0.22 -0.55 8.40 8.20 3ghgJ1 ALA 142 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 3ghgJ1 ALA 142 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 3ghgJ1 GLN 143 H 0.02 0.36 -0.34 -0.55 8.47 7.97 3ghgJ1 GLN 143 HA 0.02 0.05 0.78 -0.75 4.36 4.46 3ghgJ1 GLN 143 HB2 0.01 0.17 0.24 -0.04 2.15 2.54 3ghgJ1 GLN 143 HB3 0.02 0.05 0.19 -0.04 2.02 2.23 3ghgJ1 GLN 143 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 3ghgJ1 GLN 143 HG3 0.02 0.00 0.07 -0.04 2.39 2.43 3ghgJ1 GLN 143 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 3ghgJ1 GLN 143 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 3ghgJ1 LEU 144 H 0.03 1.12 0.27 -0.55 8.37 9.24 3ghgJ1 LEU 144 HA 0.07 -0.05 0.30 -0.75 4.35 3.91 3ghgJ1 LEU 144 HB2 0.02 0.06 0.05 -0.04 1.64 1.72 3ghgJ1 LEU 144 HB3 0.04 0.04 0.24 -0.04 1.64 1.91 3ghgJ1 LEU 144 HG 0.08 -0.04 -0.13 -0.04 1.64 1.52 3ghgJ1 LEU 144 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3ghgJ1 LEU 144 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 3ghgJ1 VAL 145 H 0.04 0.97 0.09 -0.55 8.24 8.78 3ghgJ1 VAL 145 HA 0.05 -0.02 0.46 -0.75 4.13 3.86 3ghgJ1 VAL 145 HB 0.02 0.05 0.12 -0.04 2.12 2.27 3ghgJ1 VAL 145 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 3ghgJ1 VAL 145 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 3ghgJ1 ASP 146 H 0.03 0.30 -0.43 -0.55 8.40 7.76 3ghgJ1 ASP 146 HA 0.01 -0.04 0.13 -0.75 4.63 3.98 3ghgJ1 ASP 146 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 3ghgJ1 ASP 146 HB3 0.03 0.23 0.18 -0.04 2.70 3.10 3ghgJ1 MET 147 H 0.09 0.49 -0.15 -0.55 8.47 8.35 3ghgJ1 MET 147 HA 0.06 -0.01 0.42 -0.75 4.52 4.23 3ghgJ1 MET 147 HB2 0.35 0.13 0.16 -0.04 2.15 2.75 3ghgJ1 MET 147 HB3 0.35 -0.07 0.02 -0.04 2.03 2.30 3ghgJ1 MET 147 HG2 0.08 0.17 0.01 -0.04 2.63 2.85 3ghgJ1 MET 147 HG3 0.10 -0.02 0.00 -0.04 2.56 2.60 3ghgJ1 MET 147 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 3ghgJ1 LYS 148 H 0.13 0.58 0.02 -0.55 8.42 8.60 3ghgJ1 LYS 148 HA -0.76 -0.10 0.47 -0.75 4.32 3.17 3ghgJ1 LYS 148 HB2 0.05 0.11 0.24 -0.04 1.87 2.24 3ghgJ1 LYS 148 HB3 -0.05 0.11 0.16 -0.04 1.79 1.98 3ghgJ1 LYS 148 HG2 -0.11 -0.03 -0.00 -0.04 1.46 1.28 3ghgJ1 LYS 148 HG3 -0.26 -0.11 0.10 -0.04 1.46 1.14 3ghgJ1 LYS 148 HD2 0.12 -0.00 -0.04 -0.04 1.69 1.73 3ghgJ1 LYS 148 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 3ghgJ1 LYS 148 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 3ghgJ1 LYS 148 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3ghgJ1 ARG 149 H -0.04 0.46 -0.41 -0.55 8.46 7.91 3ghgJ1 ARG 149 HA -0.06 -0.01 0.40 -0.75 4.34 3.91 3ghgJ1 ARG 149 HB2 -0.02 0.15 0.07 -0.04 1.90 2.06 3ghgJ1 ARG 149 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.70 3ghgJ1 ARG 149 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.50 3ghgJ1 ARG 149 HG3 -0.02 0.10 -0.11 -0.04 1.67 1.60 3ghgJ1 ARG 149 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.09 3ghgJ1 ARG 149 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3ghgJ1 LEU 150 H -0.03 0.65 0.17 -0.55 8.37 8.61 3ghgJ1 LEU 150 HA -0.02 0.06 0.64 -0.75 4.35 4.27 3ghgJ1 LEU 150 HB2 0.00 0.12 0.08 -0.04 1.64 1.81 3ghgJ1 LEU 150 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 3ghgJ1 LEU 150 HG -0.00 -0.04 0.11 -0.04 1.64 1.67 3ghgJ1 LEU 150 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 3ghgJ1 LEU 150 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3ghgJ1 GLU 151 H -0.10 0.71 -0.10 -0.55 8.60 8.57 3ghgJ1 GLU 151 HA -0.03 0.08 0.62 -0.75 4.29 4.20 3ghgJ1 GLU 151 HB2 -0.13 0.05 0.08 -0.04 2.09 2.05 3ghgJ1 GLU 151 HB3 -0.28 0.06 0.20 -0.04 1.99 1.93 3ghgJ1 GLU 151 HG2 -0.14 -0.10 -0.04 -0.04 2.34 2.02 3ghgJ1 GLU 151 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.16 3ghgJ1 VAL 152 H -0.13 0.59 0.10 -0.55 8.24 8.25 3ghgJ1 VAL 152 HA -0.06 -0.00 0.29 -0.75 4.13 3.61 3ghgJ1 VAL 152 HB -0.11 0.07 0.17 -0.04 2.12 2.21 3ghgJ1 VAL 152 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 3ghgJ1 VAL 152 HG23 -0.05 -0.02 0.05 -0.04 0.95 0.89 3ghgJ1 ASP 153 H -0.05 0.40 -0.38 -0.55 8.40 7.83 3ghgJ1 ASP 153 HA -0.02 0.01 0.53 -0.75 4.63 4.39 3ghgJ1 ASP 153 HB2 -0.02 0.08 0.19 -0.04 2.71 2.92 3ghgJ1 ASP 153 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.82 3ghgJ1 ILE 154 H -0.02 0.40 -0.35 -0.55 8.25 7.73 3ghgJ1 ILE 154 HA -0.01 -0.03 0.41 -0.75 4.18 3.79 3ghgJ1 ILE 154 HB -0.01 0.23 0.24 -0.04 1.89 2.31 3ghgJ1 ILE 154 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 3ghgJ1 ILE 154 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.17 3ghgJ1 ILE 154 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 3ghgJ1 ILE 154 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 3ghgJ1 ASP 155 H -0.03 0.55 -0.11 -0.55 8.40 8.26 3ghgJ1 ASP 155 HA -0.01 0.04 0.34 -0.75 4.63 4.25 3ghgJ1 ASP 155 HB2 -0.03 -0.06 0.04 -0.04 2.71 2.62 3ghgJ1 ASP 155 HB3 -0.03 0.21 0.15 -0.04 2.70 2.99 3ghgJ1 ILE 156 H -0.02 0.38 -0.33 -0.55 8.25 7.73 3ghgJ1 ILE 156 HA -0.01 0.07 0.58 -0.75 4.18 4.07 3ghgJ1 ILE 156 HB -0.01 0.04 0.13 -0.04 1.89 2.01 3ghgJ1 ILE 156 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 3ghgJ1 ILE 156 HG13 -0.02 0.09 0.11 -0.04 1.21 1.36 3ghgJ1 ILE 156 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3ghgJ1 ILE 156 HD13 -0.01 0.00 0.08 -0.04 0.88 0.90 3ghgJ1 LYS 157 H -0.01 0.54 0.13 -0.55 8.42 8.53 3ghgJ1 LYS 157 HA -0.01 -0.02 0.20 -0.75 4.32 3.74 3ghgJ1 LYS 157 HB2 -0.01 0.06 0.14 -0.04 1.87 2.01 3ghgJ1 LYS 157 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.69 3ghgJ1 LYS 157 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 3ghgJ1 LYS 157 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 3ghgJ1 LYS 157 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 3ghgJ1 LYS 157 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3ghgJ1 LYS 157 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3ghgJ1 LYS 157 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3ghgJ1 ILE 158 H -0.01 0.60 -0.37 -0.55 8.25 7.93 3ghgJ1 ILE 158 HA -0.00 0.01 0.59 -0.75 4.18 4.03 3ghgJ1 ILE 158 HB -0.00 0.25 0.08 -0.04 1.89 2.17 3ghgJ1 ILE 158 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 3ghgJ1 ILE 158 HG13 -0.00 -0.04 0.01 -0.04 1.21 1.14 3ghgJ1 ILE 158 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 3ghgJ1 ILE 158 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 3ghgJ1 ARG 159 H -0.00 0.44 0.06 -0.55 8.46 8.40 3ghgJ1 ARG 159 HA -0.00 -0.01 0.45 -0.75 4.34 4.03 3ghgJ1 ARG 159 HB2 -0.00 0.16 0.28 -0.04 1.90 2.30 3ghgJ1 ARG 159 HB3 -0.00 -0.03 0.13 -0.04 1.80 1.86 3ghgJ1 ARG 159 HG2 -0.00 -0.07 0.07 -0.04 1.67 1.62 3ghgJ1 ARG 159 HG3 -0.00 -0.00 0.09 -0.04 1.67 1.72 3ghgJ1 ARG 159 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 3ghgJ1 ARG 159 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 3ghgJ1 SER 160 H -0.00 0.53 -0.39 -0.55 8.46 8.05 3ghgJ1 SER 160 HA -0.00 -0.01 0.47 -0.75 4.49 4.20 3ghgJ1 SER 160 HB2 -0.00 -0.06 -0.07 -0.04 3.95 3.77 3ghgJ1 SER 160 HB3 -0.00 0.18 0.01 -0.04 3.93 4.08 3ghgJ1 CYS 161 H -0.00 0.52 -0.72 -0.55 8.50 7.75 3ghgJ1 CYS 161 HA -0.00 0.12 0.72 -0.75 4.58 4.67 3ghgJ1 CYS 161 HB2 -0.00 0.17 0.12 -0.04 2.97 3.22 3ghgJ1 CYS 161 HB3 -0.00 -0.09 0.12 -0.04 2.97 2.96 3ghgJ1 ARG 162 H -0.00 0.76 0.10 -0.55 8.46 8.76 3ghgJ1 ARG 162 HA -0.00 0.12 0.47 -0.75 4.34 4.18 3ghgJ1 ARG 162 HB2 -0.00 -0.01 0.23 -0.04 1.90 2.07 3ghgJ1 ARG 162 HB3 -0.00 0.03 0.15 -0.04 1.80 1.94 3ghgJ1 ARG 162 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.59 3ghgJ1 ARG 162 HG3 -0.00 -0.01 0.12 -0.04 1.67 1.74 3ghgJ1 ARG 162 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 3ghgJ1 ARG 162 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 3ghgJ1 GLY 163 H -0.00 0.13 -0.25 -0.55 8.43 7.76 3ghgJ1 GLY 163 HA2 -0.00 0.18 0.72 -0.51 4.01 4.39 3ghgJ1 GLY 163 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.75 3ghgJ1 SER 164 H -0.00 0.22 -0.55 -0.55 8.46 7.59 3ghgJ1 SER 164 HA -0.00 0.14 0.70 -0.75 4.49 4.57 3ghgJ1 SER 164 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.92 3ghgJ1 SER 164 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 3ghgJ1 CYS 165 H -0.00 0.31 0.04 -0.55 8.50 8.30 3ghgJ1 CYS 165 HA -0.00 0.07 0.79 -0.75 4.58 4.69 3ghgJ1 CYS 165 HB2 -0.00 0.23 0.03 -0.04 2.97 3.19 3ghgJ1 CYS 165 HB3 -0.00 -0.13 0.06 -0.04 2.97 2.86 3ghgJ1 SER 166 H -0.00 0.10 0.11 -0.55 8.46 8.13 3ghgJ1 SER 166 HA -0.00 0.06 0.34 -0.75 4.49 4.13 3ghgJ1 SER 166 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 3ghgJ1 SER 166 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 3ghgJ1 ARG 167 H 0.00 0.04 -0.09 -0.55 8.46 7.86 3ghgJ1 ARG 167 HA 0.00 0.15 0.67 -0.75 4.34 4.41 3ghgJ1 ARG 167 HB2 0.00 -0.06 0.03 -0.04 1.90 1.83 3ghgJ1 ARG 167 HB3 0.00 -0.00 -0.04 -0.04 1.80 1.71 3ghgJ1 ARG 167 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 3ghgJ1 ARG 167 HG3 0.00 0.03 -0.03 -0.04 1.67 1.62 3ghgJ1 ARG 167 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3ghgJ1 ARG 167 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.11 3ghgJ1 ALA 168 H -0.00 0.20 0.15 -0.55 8.40 8.20 3ghgJ1 ALA 168 HA -0.00 0.14 0.77 -0.75 4.34 4.50 3ghgJ1 ALA 168 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 3ghgJ1 LEU 169 H 0.00 0.18 0.02 -0.55 8.37 8.02 3ghgJ1 LEU 169 HA 0.00 -0.01 0.22 -0.75 4.35 3.80 3ghgJ1 LEU 169 HB2 0.00 -0.00 0.08 -0.04 1.64 1.67 3ghgJ1 LEU 169 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 3ghgJ1 LEU 169 HG 0.00 -0.03 -0.03 -0.04 1.64 1.55 3ghgJ1 LEU 169 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 3ghgJ1 LEU 169 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.66 3ghgJ1 ALA 170 H 0.00 0.12 0.24 -0.55 8.40 8.21 3ghgJ1 ALA 170 HA 0.00 0.11 0.72 -0.75 4.34 4.41 3ghgJ1 ALA 170 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 3ghgJ1 ARG 171 H 0.00 0.30 0.15 -0.55 8.46 8.36 3ghgJ1 ARG 171 HA 0.00 -0.01 0.62 -0.75 4.34 4.19 3ghgJ1 ARG 171 HB2 0.01 0.06 -0.05 -0.04 1.90 1.87 3ghgJ1 ARG 171 HB3 0.00 0.06 -0.08 -0.04 1.80 1.75 3ghgJ1 ARG 171 HG2 0.00 -0.03 -0.57 -0.04 1.67 1.02 3ghgJ1 ARG 171 HG3 0.00 0.05 -0.00 -0.04 1.67 1.67 3ghgJ1 ARG 171 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 3ghgJ1 ARG 171 HD3 0.00 -0.00 -0.08 -0.04 3.22 3.10 3ghgJ1 GLU 172 H 0.01 0.07 0.12 -0.55 8.60 8.25 3ghgJ1 GLU 172 HA 0.00 0.12 0.47 -0.75 4.29 4.13 3ghgJ1 GLU 172 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3ghgJ1 GLU 172 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3ghgJ1 GLU 172 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 3ghgJ1 GLU 172 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 3ghgJ1 VAL 173 H 0.00 0.22 0.23 -0.55 8.24 8.14 3ghgJ1 VAL 173 HA 0.01 0.17 0.48 -0.75 4.13 4.04 3ghgJ1 VAL 173 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 3ghgJ1 VAL 173 HG13 -0.06 -0.04 -0.17 -0.04 0.97 0.66 3ghgJ1 VAL 173 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.83 3ghgJ1 ASP 174 H 0.06 0.26 0.02 -0.55 8.40 8.19 3ghgJ1 ASP 174 HA 0.04 0.17 0.95 -0.75 4.63 5.04 3ghgJ1 ASP 174 HB2 0.05 0.09 -0.03 -0.04 2.71 2.78 3ghgJ1 ASP 174 HB3 0.09 0.04 0.19 -0.04 2.70 2.98 3ghgJ1 LEU 175 H 0.03 0.30 0.06 -0.55 8.37 8.20 3ghgJ1 LEU 175 HA 0.10 0.13 0.67 -0.75 4.35 4.50 3ghgJ1 LEU 175 HB2 0.02 0.04 0.03 -0.04 1.64 1.70 3ghgJ1 LEU 175 HB3 -0.03 0.08 0.09 -0.04 1.64 1.74 3ghgJ1 LEU 175 HG 0.01 -0.06 0.16 -0.04 1.64 1.71 3ghgJ1 LEU 175 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 3ghgJ1 LEU 175 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 3ghgJ1 LYS 176 H 0.04 0.15 0.04 -0.55 8.42 8.10 3ghgJ1 LYS 176 HA 0.03 0.10 0.39 -0.75 4.32 4.10 3ghgJ1 LYS 176 HB2 0.03 -0.08 0.06 -0.04 1.87 1.84 3ghgJ1 LYS 176 HB3 0.02 0.09 -0.01 -0.04 1.79 1.85 3ghgJ1 LYS 176 HG2 0.02 0.06 0.08 -0.04 1.46 1.57 3ghgJ1 LYS 176 HG3 0.02 -0.06 0.13 -0.04 1.46 1.51 3ghgJ1 LYS 176 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 3ghgJ1 LYS 176 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 3ghgJ1 LYS 176 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 3ghgJ1 LYS 176 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 3ghgJ1 ASP 177 H 0.06 0.09 -0.36 -0.55 8.40 7.64 3ghgJ1 ASP 177 HA 0.01 0.06 0.50 -0.75 4.63 4.45 3ghgJ1 ASP 177 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3ghgJ1 ASP 177 HB3 0.04 0.11 0.06 -0.04 2.70 2.88 3ghgJ1 TYR 178 H 0.23 0.21 -0.09 -0.55 8.29 8.08 3ghgJ1 TYR 178 HA 0.00 0.04 0.49 -0.75 4.56 4.33 3ghgJ1 TYR 178 HB2 0.00 -0.04 0.34 -0.04 3.06 3.31 3ghgJ1 TYR 178 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 3ghgJ1 TYR 178 HD2 0.00 0.13 0.09 -0.04 7.15 7.33 3ghgJ1 TYR 178 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 3ghgJ1 GLU 179 H 0.11 0.95 -0.06 -0.55 8.60 9.06 3ghgJ1 GLU 179 HA 0.06 0.04 0.37 -0.75 4.29 4.02 3ghgJ1 GLU 179 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 3ghgJ1 GLU 179 HB3 0.03 -0.01 0.03 -0.04 1.99 2.01 3ghgJ1 GLU 179 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.27 3ghgJ1 GLU 179 HG3 0.04 -0.10 -0.18 -0.04 2.34 2.06 3ghgJ1 ASP 180 H 0.03 0.37 -0.25 -0.55 8.40 8.00 3ghgJ1 ASP 180 HA 0.01 0.10 0.80 -0.75 4.63 4.79 3ghgJ1 ASP 180 HB2 0.00 0.07 0.25 -0.04 2.71 2.98 3ghgJ1 ASP 180 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.67 3ghgJ1 GLN 181 H -0.02 0.57 0.14 -0.55 8.47 8.61 3ghgJ1 GLN 181 HA -0.02 0.03 0.45 -0.75 4.36 4.06 3ghgJ1 GLN 181 HB2 -0.09 0.14 0.14 -0.04 2.15 2.30 3ghgJ1 GLN 181 HB3 -0.07 -0.00 0.11 -0.04 2.02 2.01 3ghgJ1 GLN 181 HG2 -0.04 -0.05 0.05 -0.04 2.40 2.32 3ghgJ1 GLN 181 HG3 -0.07 0.00 0.05 -0.04 2.39 2.34 3ghgJ1 GLN 181 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 3ghgJ1 GLN 181 HE22 -0.05 -0.00 0.02 -0.04 7.69 7.62 3ghgJ1 GLN 182 H 0.01 0.21 -0.55 -0.55 8.47 7.58 3ghgJ1 GLN 182 HA 0.01 0.11 0.82 -0.75 4.36 4.54 3ghgJ1 GLN 182 HB2 0.06 0.15 0.11 -0.04 2.15 2.43 3ghgJ1 GLN 182 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 3ghgJ1 GLN 182 HG2 0.03 -0.01 -0.10 -0.04 2.40 2.28 3ghgJ1 GLN 182 HG3 0.03 -0.03 0.05 -0.04 2.39 2.40 3ghgJ1 GLN 182 HE21 0.07 -0.01 -0.13 -0.04 6.97 6.86 3ghgJ1 GLN 182 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.61 3ghgJ1 LYS 183 H 0.02 0.36 -0.12 -0.55 8.42 8.13 3ghgJ1 LYS 183 HA 0.01 0.00 0.48 -0.75 4.32 4.06 3ghgJ1 LYS 183 HB2 0.01 0.06 0.27 -0.04 1.87 2.17 3ghgJ1 LYS 183 HB3 0.01 0.03 0.44 -0.04 1.79 2.23 3ghgJ1 LYS 183 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.17 3ghgJ1 LYS 183 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3ghgJ1 LYS 183 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 3ghgJ1 LYS 183 HD3 0.00 0.00 0.07 -0.04 1.68 1.72 3ghgJ1 LYS 183 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3ghgJ1 LYS 183 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3ghgJ1 GLN 184 H 0.00 1.06 0.08 -0.55 8.47 9.07 3ghgJ1 GLN 184 HA 0.00 0.00 0.35 -0.75 4.36 3.96 3ghgJ1 GLN 184 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 3ghgJ1 GLN 184 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 3ghgJ1 GLN 184 HG2 -0.01 0.01 -0.20 -0.04 2.40 2.17 3ghgJ1 GLN 184 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.33 3ghgJ1 GLN 184 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 3ghgJ1 GLN 184 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 3ghgJ1 LEU 185 H -0.00 0.21 -0.49 -0.55 8.37 7.53 3ghgJ1 LEU 185 HA -0.00 0.00 0.45 -0.75 4.35 4.05 3ghgJ1 LEU 185 HB2 -0.01 0.07 0.16 -0.04 1.64 1.83 3ghgJ1 LEU 185 HB3 0.00 0.15 0.16 -0.04 1.64 1.91 3ghgJ1 LEU 185 HG -0.00 -0.02 0.07 -0.04 1.64 1.65 3ghgJ1 LEU 185 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 3ghgJ1 LEU 185 HD23 0.00 -0.03 0.12 -0.04 0.89 0.94 3ghgJ1 GLU 186 H 0.00 0.54 -0.19 -0.55 8.60 8.41 3ghgJ1 GLU 186 HA 0.01 -0.02 0.32 -0.75 4.29 3.84 3ghgJ1 GLU 186 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 3ghgJ1 GLU 186 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3ghgJ1 GLU 186 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 3ghgJ1 GLU 186 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3ghgJ1 GLN 187 H 0.00 0.49 -0.18 -0.55 8.47 8.23 3ghgJ1 GLN 187 HA 0.00 0.01 0.48 -0.75 4.36 4.09 3ghgJ1 GLN 187 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 3ghgJ1 GLN 187 HB3 0.00 0.19 0.09 -0.04 2.02 2.26 3ghgJ1 GLN 187 HG2 0.00 0.00 -0.12 -0.04 2.40 2.25 3ghgJ1 GLN 187 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 3ghgJ1 GLN 187 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3ghgJ1 GLN 187 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 3ghgJ1 VAL 188 H 0.00 0.33 -0.38 -0.55 8.24 7.64 3ghgJ1 VAL 188 HA 0.00 0.03 0.54 -0.75 4.13 3.94 3ghgJ1 VAL 188 HB 0.00 0.25 0.29 -0.04 2.12 2.62 3ghgJ1 VAL 188 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.84 3ghgJ1 VAL 188 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 3ghgJ1 ILE 189 H 0.00 0.35 0.09 -0.55 8.25 8.14 3ghgJ1 ILE 189 HA 0.00 -0.02 0.16 -0.75 4.18 3.57 3ghgJ1 ILE 189 HB 0.00 0.05 0.07 -0.04 1.89 1.98 3ghgJ1 ILE 189 HG12 0.00 -0.05 0.05 -0.04 1.49 1.46 3ghgJ1 ILE 189 HG13 0.00 0.14 0.13 -0.04 1.21 1.44 3ghgJ1 ILE 189 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 3ghgJ1 ILE 189 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.78 3ghgJ1 ALA 190 H 0.00 0.22 -0.45 -0.55 8.40 7.63 3ghgJ1 ALA 190 HA 0.00 -0.03 0.18 -0.75 4.34 3.74 3ghgJ1 ALA 190 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3ghgJ1 LYS 191 H 0.00 0.29 -0.45 -0.55 8.42 7.71 3ghgJ1 LYS 191 HA 0.00 0.10 0.43 -0.75 4.32 4.09 3ghgJ1 LYS 191 HB2 0.00 -0.03 0.20 -0.04 1.87 2.00 3ghgJ1 LYS 191 HB3 0.00 -0.09 0.03 -0.04 1.79 1.70 3ghgJ1 LYS 191 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.35 3ghgJ1 LYS 191 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 3ghgJ1 LYS 191 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 3ghgJ1 LYS 191 HD3 0.00 0.19 0.16 -0.04 1.68 2.00 3ghgJ1 LYS 191 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 3ghgJ1 LYS 191 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 3ghgJ1 ASP 192 H 0.00 0.12 0.11 -0.55 8.40 8.09 3ghgJ1 ASP 192 HA 0.00 -0.02 0.31 -0.75 4.63 4.16 3ghgJ1 ASP 192 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 3ghgJ1 ASP 192 HB3 0.00 0.04 0.15 -0.04 2.70 2.86 3ghgJ1 LEU 193 H 0.00 0.03 0.27 -0.55 8.37 8.12 3ghgJ1 LEU 193 HA 0.00 0.14 0.40 -0.75 4.35 4.14 3ghgJ1 LEU 193 HB2 0.00 -0.03 0.05 -0.04 1.64 1.61 3ghgJ1 LEU 193 HB3 -0.00 -0.02 0.17 -0.04 1.64 1.75 3ghgJ1 LEU 193 HG 0.00 0.09 -0.65 -0.04 1.64 1.04 3ghgJ1 LEU 193 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3ghgJ1 LEU 193 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 3ghgJ1 LEU 194 H 0.00 0.01 0.13 -0.55 8.37 7.97 3ghgJ1 LEU 194 HA 0.00 -0.03 0.31 -0.75 4.35 3.88 3ghgJ1 LEU 194 HB2 0.00 -0.03 -0.03 -0.04 1.64 1.54 3ghgJ1 LEU 194 HB3 0.00 0.15 0.17 -0.04 1.64 1.92 3ghgJ1 LEU 194 HG 0.01 0.00 0.06 -0.04 1.64 1.67 3ghgJ1 LEU 194 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3ghgJ1 LEU 194 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3ghgJ1 PRO 195 HA 0.00 0.20 0.14 -0.51 4.44 4.28 3ghgJ1 PRO 195 HB2 0.00 0.03 -0.07 -0.04 2.28 2.21 3ghgJ1 PRO 195 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 3ghgJ1 PRO 195 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 3ghgJ1 PRO 195 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 3ghgJ1 PRO 195 HD2 0.00 0.04 0.11 -0.04 3.68 3.79 3ghgJ1 PRO 195 HD3 0.00 -0.18 0.15 -0.04 3.65 3.58 3ghgJ1 SER 196 H 0.00 0.08 -0.03 -0.55 8.46 7.96 3ghgJ1 SER 196 HA 0.01 0.09 0.07 -0.75 4.49 3.90 3ghgJ1 SER 196 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 3ghgJ1 SER 196 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 3ghgJ1 ARG 197 H 0.01 0.13 -0.27 -0.55 8.46 7.77 3ghgJ1 ARG 197 HA 0.01 0.14 0.98 -0.75 4.34 4.72 3ghgJ1 ARG 197 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 3ghgJ1 ARG 197 HB3 0.01 0.04 -0.09 -0.04 1.80 1.72 3ghgJ1 ARG 197 HG2 0.01 -0.11 -0.08 -0.04 1.67 1.45 3ghgJ1 ARG 197 HG3 0.01 0.03 -0.07 -0.04 1.67 1.60 3ghgJ1 ARG 197 HD2 0.01 0.05 -0.20 -0.04 3.22 3.04 3ghgJ1 ARG 197 HD3 0.01 -0.05 -0.67 -0.04 3.22 2.47 3ghgJ1 ASP 198 H 0.02 0.12 0.09 -0.55 8.40 8.08 3ghgJ1 ASP 198 HA 0.01 0.17 0.80 -0.75 4.63 4.86 3ghgJ1 ASP 198 HB2 0.02 0.00 -0.00 -0.04 2.71 2.68 3ghgJ1 ASP 198 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 3ghgJ1 ARG 199 H 0.03 -0.00 0.14 -0.55 8.46 8.08 3ghgJ1 ARG 199 HA 0.07 -0.05 0.46 -0.75 4.34 4.06 3ghgJ1 ARG 199 HB2 0.02 0.04 0.21 -0.04 1.90 2.13 3ghgJ1 ARG 199 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 3ghgJ1 ARG 199 HG2 0.01 0.03 0.04 -0.04 1.67 1.70 3ghgJ1 ARG 199 HG3 0.01 -0.07 0.16 -0.04 1.67 1.73 3ghgJ1 ARG 199 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 3ghgJ1 ARG 199 HD3 0.01 0.04 0.09 -0.04 3.22 3.31 3ghgJ1 GLN 200 H 0.02 0.00 0.19 -0.55 8.47 8.14 3ghgJ1 GLN 200 HA 0.01 -0.01 0.29 -0.75 4.36 3.89 3ghgJ1 GLN 200 HB2 0.02 -0.04 -0.26 -0.04 2.15 1.83 3ghgJ1 GLN 200 HB3 0.03 0.19 0.33 -0.04 2.02 2.54 3ghgJ1 GLN 200 HG2 0.02 0.01 0.17 -0.04 2.40 2.56 3ghgJ1 GLN 200 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 3ghgJ1 GLN 200 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 3ghgJ1 GLN 200 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 3ghgJ1 HIS 201 H 0.05 -0.14 0.09 -0.55 8.41 7.87 3ghgJ1 HIS 201 HA 0.00 0.28 0.91 -0.75 4.63 5.07 3ghgJ1 HIS 201 HB2 0.00 0.05 0.02 -0.04 3.26 3.30 3ghgJ1 HIS 201 HB3 0.00 0.02 -0.06 -0.04 3.20 3.12 3ghgJ1 HIS 201 HD2 0.00 -0.05 -0.01 -0.04 6.97 6.86 3ghgJ1 HIS 201 HE1 0.00 0.00 -0.08 -0.04 7.75 7.63 3ghgJ1 LEU 202 H -0.33 -0.13 0.12 -0.55 8.37 7.48 3ghgJ1 LEU 202 HA -0.60 0.10 0.21 -0.75 4.35 3.31 3ghgJ1 LEU 202 HB2 -0.22 -0.07 0.15 -0.04 1.64 1.46 3ghgJ1 LEU 202 HB3 -0.18 0.03 -0.03 -0.04 1.64 1.41 3ghgJ1 LEU 202 HG -0.50 -0.07 0.04 -0.04 1.64 1.07 3ghgJ1 LEU 202 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 3ghgJ1 LEU 202 HD23 -0.18 0.02 -0.01 -0.04 0.89 0.68 3ghgJ1 PRO 203 HA -0.04 0.06 0.62 -0.51 4.44 4.56 3ghgJ1 PRO 203 HB2 -0.03 0.03 -0.09 -0.04 2.28 2.15 3ghgJ1 PRO 203 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 3ghgJ1 PRO 203 HG2 -0.04 0.02 0.01 -0.04 2.03 1.99 3ghgJ1 PRO 203 HG3 -0.04 0.05 0.03 -0.04 2.03 2.02 3ghgJ1 PRO 203 HD2 -0.08 -0.01 -0.01 -0.04 3.68 3.54 3ghgJ1 PRO 203 HD3 -0.11 0.04 0.09 -0.04 3.65 3.64 3ghgJ1 LEU 204 H -0.02 0.16 0.19 -0.55 8.37 8.16 3ghgJ1 LEU 204 HA -0.00 0.18 0.76 -0.75 4.35 4.53 3ghgJ1 LEU 204 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 3ghgJ1 LEU 204 HB3 -0.00 0.08 -0.14 -0.04 1.64 1.53 3ghgJ1 LEU 204 HG 0.00 0.08 -0.42 -0.04 1.64 1.25 3ghgJ1 LEU 204 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 3ghgJ1 LEU 204 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3ghgJ1 ILE 205 H 0.00 0.16 0.17 -0.55 8.25 8.03 3ghgJ1 ILE 205 HA -0.00 0.14 0.69 -0.75 4.18 4.25 3ghgJ1 ILE 205 HB 0.00 0.09 0.13 -0.04 1.89 2.07 3ghgJ1 ILE 205 HG12 0.00 -0.16 0.12 -0.04 1.49 1.42 3ghgJ1 ILE 205 HG13 -0.00 0.08 0.08 -0.04 1.21 1.32 3ghgJ1 ILE 205 HG23 0.01 -0.07 -0.03 -0.04 0.93 0.80 3ghgJ1 ILE 205 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 3ghgJ1 LYS 206 H 0.00 0.19 0.17 -0.55 8.42 8.22 3ghgJ1 LYS 206 HA 0.00 0.22 0.79 -0.75 4.32 4.59 3ghgJ1 LYS 206 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 3ghgJ1 LYS 206 HB3 0.00 0.00 0.17 -0.04 1.79 1.93 3ghgJ1 LYS 206 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 3ghgJ1 LYS 206 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 3ghgJ1 LYS 206 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 3ghgJ1 LYS 206 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 3ghgJ1 LYS 206 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 3ghgJ1 LYS 206 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3ghgJ1 MET 207 H 0.01 0.07 -0.27 -0.55 8.47 7.73 3ghgJ1 MET 207 HA 0.01 0.11 0.53 -0.75 4.52 4.42 3ghgJ1 MET 207 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3ghgJ1 MET 207 HB3 0.01 -0.01 0.00 -0.04 2.03 1.99 3ghgJ1 MET 207 HG2 0.00 0.00 -0.02 -0.04 2.63 2.58 3ghgJ1 MET 207 HG3 0.01 0.04 -0.17 -0.04 2.56 2.40 3ghgJ1 MET 207 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 3ghgJ1 LYS 208 H 0.01 0.10 -0.18 -0.55 8.42 7.80 3ghgJ1 LYS 208 HA 0.01 0.15 0.75 -0.75 4.32 4.49 3ghgJ1 LYS 208 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 3ghgJ1 LYS 208 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 3ghgJ1 LYS 208 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 3ghgJ1 LYS 208 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.33 3ghgJ1 LYS 208 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 3ghgJ1 LYS 208 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 3ghgJ1 LYS 208 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 3ghgJ1 LYS 208 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 3ghgJ1 PRO 209 HA 0.01 0.10 0.67 -0.51 4.44 4.71 3ghgJ1 PRO 209 HB2 0.01 0.09 0.09 -0.04 2.28 2.42 3ghgJ1 PRO 209 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 3ghgJ1 PRO 209 HG2 0.00 0.02 0.10 -0.04 2.03 2.12 3ghgJ1 PRO 209 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 3ghgJ1 PRO 209 HD2 0.01 -0.10 0.05 -0.04 3.68 3.59 3ghgJ1 PRO 209 HD3 0.01 0.14 -0.10 -0.04 3.65 3.66 3ghgJ1 VAL 210 H 0.01 0.57 0.02 -0.55 8.24 8.29 3ghgJ1 VAL 210 HA 0.01 0.03 0.40 -0.75 4.13 3.82 3ghgJ1 VAL 210 HB 0.01 0.03 0.08 -0.04 2.12 2.20 3ghgJ1 VAL 210 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 3ghgJ1 VAL 210 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 3ghgJ1 PRO 211 HA 0.02 0.04 0.55 -0.51 4.44 4.55 3ghgJ1 PRO 211 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 3ghgJ1 PRO 211 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 3ghgJ1 PRO 211 HG2 0.02 0.13 -0.06 -0.04 2.03 2.08 3ghgJ1 PRO 211 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 3ghgJ1 PRO 211 HD2 0.01 -0.08 -1.21 -0.04 3.68 2.36 3ghgJ1 PRO 211 HD3 0.02 0.42 -0.25 -0.04 3.65 3.80 3ghgJ1 ASP 212 H 0.01 0.16 -0.56 -0.55 8.40 7.46 3ghgJ1 ASP 212 HA 0.01 0.03 0.12 -0.75 4.63 4.03 3ghgJ1 ASP 212 HB2 0.00 -0.09 0.03 -0.04 2.71 2.61 3ghgJ1 ASP 212 HB3 0.01 0.31 -0.02 -0.04 2.70 2.95