============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 18 1.000 26.658 8.222 -15.818 -99.200 -91.000 PHE 21 1.000 20.756 -2.265 -26.986 -99.200 -91.000 TYR 28 0.840 18.209 0.093 -22.785 -99.200 -91.000 PHE 32 1.000 26.320 2.014 -9.960 -99.200 -91.000 PHE 37 1.000 29.452 -1.606 -20.933 -99.200 -91.000 PHE 52 1.000 16.480 5.384 -20.270 -99.200 -91.000 TRP 54 1.040 12.693 13.474 -15.401 -99.200 -91.000 TRP6 54 1.020 10.640 14.099 -14.424 -99.200 -91.000 TYR 90 0.840 4.091 8.005 -12.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hg6A12 MET 1 H 0.00 0.00 0.01 -0.55 8.47 7.93 2hg6A12 MET 1 HA 0.00 -0.10 0.21 -0.75 4.52 3.88 2hg6A12 MET 1 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.21 2hg6A12 MET 1 HB3 0.00 0.01 -0.02 -0.04 2.03 1.98 2hg6A12 MET 1 HG2 0.00 -0.02 0.02 -0.04 2.63 2.59 2hg6A12 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 2hg6A12 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 2hg6A12 SER 2 H 0.01 0.13 0.10 -0.55 8.46 8.14 2hg6A12 SER 2 HA 0.00 0.25 0.90 -0.75 4.49 4.89 2hg6A12 SER 2 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 2hg6A12 SER 2 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2hg6A12 ILE 3 H 0.01 0.16 0.15 -0.55 8.25 8.03 2hg6A12 ILE 3 HA 0.04 0.08 0.78 -0.75 4.18 4.32 2hg6A12 ILE 3 HB 0.03 0.01 0.15 -0.04 1.89 2.04 2hg6A12 ILE 3 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 2hg6A12 ILE 3 HG13 0.01 -0.41 0.18 -0.04 1.21 0.94 2hg6A12 ILE 3 HG23 0.09 0.04 -0.00 -0.04 0.93 1.01 2hg6A12 ILE 3 HD13 0.04 0.14 -0.17 -0.04 0.88 0.85 2hg6A12 THR 4 H 0.04 0.07 0.17 -0.55 8.28 8.00 2hg6A12 THR 4 HA 0.02 0.18 0.46 -0.75 4.39 4.30 2hg6A12 THR 4 HB 0.02 -0.18 0.17 -0.04 4.32 4.29 2hg6A12 THR 4 HG23 0.02 0.04 -0.03 -0.04 1.22 1.21 2hg6A12 SER 5 H 0.02 0.08 0.14 -0.55 8.46 8.16 2hg6A12 SER 5 HA 0.03 0.22 0.41 -0.75 4.49 4.39 2hg6A12 SER 5 HB2 0.02 -0.04 0.14 -0.04 3.95 4.02 2hg6A12 SER 5 HB3 0.02 -0.07 0.24 -0.04 3.93 4.07 2hg6A12 THR 6 H 0.02 0.22 0.17 -0.55 8.28 8.15 2hg6A12 THR 6 HA 0.04 0.12 0.34 -0.75 4.39 4.13 2hg6A12 THR 6 HB 0.02 0.02 0.04 -0.04 4.32 4.36 2hg6A12 THR 6 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2hg6A12 ASP 7 H 0.02 0.04 -0.63 -0.55 8.40 7.28 2hg6A12 ASP 7 HA 0.03 0.08 0.36 -0.75 4.63 4.33 2hg6A12 ASP 7 HB2 0.02 0.01 -0.05 -0.04 2.71 2.65 2hg6A12 ASP 7 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2hg6A12 ILE 8 H 0.02 0.66 -0.38 -0.55 8.25 8.00 2hg6A12 ILE 8 HA -0.01 -0.03 0.38 -0.75 4.18 3.77 2hg6A12 ILE 8 HB 0.03 -0.03 0.04 -0.04 1.89 1.88 2hg6A12 ILE 8 HG12 -0.15 0.02 -0.19 -0.04 1.49 1.13 2hg6A12 ILE 8 HG13 -0.03 -0.09 -0.14 -0.04 1.21 0.91 2hg6A12 ILE 8 HG23 0.03 0.07 -0.08 -0.04 0.93 0.91 2hg6A12 ILE 8 HD13 0.17 -0.01 0.01 -0.04 0.88 1.01 2hg6A12 CYS 9 H 0.04 0.43 -0.17 -0.55 8.50 8.25 2hg6A12 CYS 9 HA 0.09 0.10 0.49 -0.75 4.58 4.51 2hg6A12 CYS 9 HB2 0.12 -0.04 0.07 -0.04 2.97 3.07 2hg6A12 CYS 9 HB3 0.09 0.12 0.13 -0.04 2.97 3.27 2hg6A12 GLN 10 H 0.05 0.21 -0.20 -0.55 8.47 7.99 2hg6A12 GLN 10 HA 0.09 0.12 0.40 -0.75 4.36 4.21 2hg6A12 GLN 10 HB2 0.03 0.02 0.12 -0.04 2.15 2.29 2hg6A12 GLN 10 HB3 0.04 0.03 0.02 -0.04 2.02 2.06 2hg6A12 GLN 10 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 2hg6A12 GLN 10 HG3 0.03 -0.02 -0.05 -0.04 2.39 2.31 2hg6A12 GLN 10 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 2hg6A12 GLN 10 HE22 0.01 0.03 -0.06 -0.04 7.69 7.64 2hg6A12 ALA 11 H 0.03 0.55 -0.17 -0.55 8.40 8.27 2hg6A12 ALA 11 HA 0.02 0.08 0.42 -0.75 4.34 4.11 2hg6A12 ALA 11 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2hg6A12 ALA 12 H 0.01 0.29 -0.48 -0.55 8.40 7.68 2hg6A12 ALA 12 HA -0.07 0.02 0.45 -0.75 4.34 3.99 2hg6A12 ALA 12 HB3 -0.19 0.07 0.08 -0.04 1.41 1.32 2hg6A12 ASP 13 H 0.12 0.26 -0.60 -0.55 8.40 7.63 2hg6A12 ASP 13 HA 0.20 0.11 0.60 -0.75 4.63 4.78 2hg6A12 ASP 13 HB2 0.17 -0.03 0.07 -0.04 2.71 2.88 2hg6A12 ASP 13 HB3 0.09 0.21 0.13 -0.04 2.70 3.08 2hg6A12 ALA 14 H 0.05 0.26 -0.46 -0.55 8.40 7.71 2hg6A12 ALA 14 HA 0.04 0.09 0.53 -0.75 4.34 4.25 2hg6A12 ALA 14 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 2hg6A12 LEU 15 H 0.04 0.08 -0.45 -0.55 8.37 7.50 2hg6A12 LEU 15 HA 0.02 0.43 0.74 -0.75 4.35 4.79 2hg6A12 LEU 15 HB2 0.03 0.08 0.04 -0.04 1.64 1.76 2hg6A12 LEU 15 HB3 0.02 -0.09 -0.22 -0.04 1.64 1.32 2hg6A12 LEU 15 HG -0.00 0.18 0.02 -0.04 1.64 1.80 2hg6A12 LEU 15 HD13 -0.02 -0.07 0.09 -0.04 0.93 0.90 2hg6A12 LEU 15 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2hg6A12 LYS 16 H 0.03 0.66 0.37 -0.55 8.42 8.92 2hg6A12 LYS 16 HA -0.01 0.06 1.01 -0.75 4.32 4.63 2hg6A12 LYS 16 HB2 0.01 -0.10 0.04 -0.04 1.87 1.78 2hg6A12 LYS 16 HB3 0.01 0.04 -0.11 -0.04 1.79 1.70 2hg6A12 LYS 16 HG2 0.04 0.19 0.19 -0.04 1.46 1.84 2hg6A12 LYS 16 HG3 0.08 -0.01 -0.02 -0.04 1.46 1.47 2hg6A12 LYS 16 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 2hg6A12 LYS 16 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2hg6A12 LYS 16 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.87 2hg6A12 LYS 16 HE3 0.02 0.06 -0.01 -0.04 2.99 3.02 2hg6A12 GLY 17 H -0.17 0.08 0.20 -0.55 8.43 7.99 2hg6A12 GLY 17 HA2 -0.29 0.01 0.46 -0.51 4.01 3.68 2hg6A12 GLY 17 HA3 -0.22 0.26 0.89 -0.51 4.01 4.44 2hg6A12 PHE 18 H -0.27 0.83 0.36 -0.55 8.34 8.70 2hg6A12 PHE 18 HA -0.04 0.15 0.92 -0.75 4.62 4.89 2hg6A12 PHE 18 HB2 -0.03 -0.06 -0.14 -0.04 3.15 2.88 2hg6A12 PHE 18 HB3 -0.02 0.05 -0.28 -0.04 3.06 2.77 2hg6A12 PHE 18 HD2 0.03 -0.06 -0.33 -0.04 7.28 6.87 2hg6A12 PHE 18 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 2hg6A12 PHE 18 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 2hg6A12 VAL 19 H 0.03 0.73 0.28 -0.55 8.24 8.72 2hg6A12 VAL 19 HA -0.08 0.19 1.08 -0.75 4.13 4.57 2hg6A12 VAL 19 HB -0.61 0.05 0.13 -0.04 2.12 1.65 2hg6A12 VAL 19 HG13 -0.33 0.00 -0.09 -0.04 0.97 0.51 2hg6A12 VAL 19 HG23 -0.24 -0.01 -0.09 -0.04 0.95 0.57 2hg6A12 GLY 20 H -0.01 0.67 0.35 -0.55 8.43 8.89 2hg6A12 GLY 20 HA2 -0.02 0.29 0.76 -0.51 4.01 4.53 2hg6A12 GLY 20 HA3 -0.12 -0.02 0.14 -0.51 4.01 3.50 2hg6A12 PHE 21 H -0.09 0.21 0.06 -0.55 8.34 7.96 2hg6A12 PHE 21 HA -0.53 0.23 0.99 -0.75 4.62 4.56 2hg6A12 PHE 21 HB2 -0.86 0.05 -0.06 -0.04 3.15 2.24 2hg6A12 PHE 21 HB3 -0.31 -0.03 0.13 -0.04 3.06 2.80 2hg6A12 PHE 21 HD2 -0.61 -0.04 -0.23 -0.04 7.28 6.35 2hg6A12 PHE 21 HE2 -0.10 0.03 -0.21 -0.04 7.38 7.06 2hg6A12 PHE 21 HZ -0.07 0.09 -0.17 -0.04 7.32 7.12 2hg6A12 ASN 22 H -0.64 0.60 0.20 -0.55 8.53 8.14 2hg6A12 ASN 22 HA -0.40 0.10 0.75 -0.75 4.76 4.46 2hg6A12 ASN 22 HB2 -0.52 0.06 -0.00 -0.04 2.88 2.38 2hg6A12 ASN 22 HB3 -0.33 0.07 0.17 -0.04 2.79 2.66 2hg6A12 ASN 22 HD21 -0.21 0.05 0.02 -0.04 7.03 6.86 2hg6A12 ASN 22 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2hg6A12 ARG 23 H -0.17 0.33 0.14 -0.55 8.46 8.22 2hg6A12 ARG 23 HA -0.17 0.08 0.31 -0.75 4.34 3.80 2hg6A12 ARG 23 HB2 0.09 0.04 0.09 -0.04 1.90 2.08 2hg6A12 ARG 23 HB3 0.17 0.03 0.11 -0.04 1.80 2.07 2hg6A12 ARG 23 HG2 -0.01 0.09 0.17 -0.04 1.67 1.88 2hg6A12 ARG 23 HG3 -0.00 -0.03 -0.13 -0.04 1.67 1.46 2hg6A12 ARG 23 HD2 0.01 0.09 0.12 -0.04 3.22 3.41 2hg6A12 ARG 23 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 2hg6A12 LYS 24 H -0.10 0.01 -0.27 -0.55 8.42 7.51 2hg6A12 LYS 24 HA -0.02 0.11 0.41 -0.75 4.32 4.06 2hg6A12 LYS 24 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2hg6A12 LYS 24 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 2hg6A12 LYS 24 HG2 -0.01 0.07 -0.18 -0.04 1.46 1.30 2hg6A12 LYS 24 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2hg6A12 LYS 24 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 2hg6A12 LYS 24 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2hg6A12 LYS 24 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 2hg6A12 LYS 24 HE3 0.00 0.05 -0.12 -0.04 2.99 2.88 2hg6A12 THR 25 H -0.14 0.08 -0.26 -0.55 8.28 7.41 2hg6A12 THR 25 HA -0.05 0.22 0.79 -0.75 4.39 4.60 2hg6A12 THR 25 HB -0.05 -0.03 -0.04 -0.04 4.32 4.16 2hg6A12 THR 25 HG23 -0.13 -0.03 -0.06 -0.04 1.22 0.95 2hg6A12 GLY 26 H -0.27 0.11 -0.09 -0.55 8.43 7.64 2hg6A12 GLY 26 HA2 -0.30 -0.06 0.26 -0.51 4.01 3.40 2hg6A12 GLY 26 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2hg6A12 ARG 27 H -0.74 0.30 0.07 -0.55 8.46 7.54 2hg6A12 ARG 27 HA -0.05 0.16 0.66 -0.75 4.34 4.36 2hg6A12 ARG 27 HB2 -0.02 0.02 0.08 -0.04 1.90 1.93 2hg6A12 ARG 27 HB3 -0.09 0.14 -0.39 -0.04 1.80 1.42 2hg6A12 ARG 27 HG2 -0.20 -0.15 -0.16 -0.04 1.67 1.11 2hg6A12 ARG 27 HG3 -0.08 0.16 -0.32 -0.04 1.67 1.38 2hg6A12 ARG 27 HD2 -0.07 0.02 -0.16 -0.04 3.22 2.96 2hg6A12 ARG 27 HD3 -0.05 -0.05 -0.10 -0.04 3.22 2.97 2hg6A12 TYR 28 H 0.15 0.18 0.14 -0.55 8.29 8.21 2hg6A12 TYR 28 HA -0.04 0.14 0.89 -0.75 4.56 4.80 2hg6A12 TYR 28 HB2 0.06 -0.00 0.13 -0.04 3.06 3.20 2hg6A12 TYR 28 HB3 -0.01 0.05 -0.08 -0.04 2.98 2.89 2hg6A12 TYR 28 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 2hg6A12 TYR 28 HE2 0.01 0.03 -0.15 -0.04 6.85 6.70 2hg6A12 ILE 29 H -0.00 0.75 0.43 -0.55 8.25 8.87 2hg6A12 ILE 29 HA 0.01 0.19 0.84 -0.75 4.18 4.46 2hg6A12 ILE 29 HB 0.03 0.02 -0.01 -0.04 1.89 1.89 2hg6A12 ILE 29 HG12 -0.23 -0.04 -0.13 -0.04 1.49 1.05 2hg6A12 ILE 29 HG13 -0.24 0.04 -0.01 -0.04 1.21 0.95 2hg6A12 ILE 29 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2hg6A12 ILE 29 HD13 -0.19 -0.04 -0.26 -0.04 0.88 0.35 2hg6A12 VAL 30 H -0.02 0.19 0.15 -0.55 8.24 8.01 2hg6A12 VAL 30 HA -0.09 0.28 1.11 -0.75 4.13 4.68 2hg6A12 VAL 30 HB -0.22 0.06 -0.04 -0.04 2.12 1.88 2hg6A12 VAL 30 HG13 -0.09 0.00 -0.16 -0.04 0.97 0.69 2hg6A12 VAL 30 HG23 -0.07 -0.02 0.05 -0.04 0.95 0.87 2hg6A12 ARG 31 H -0.13 0.85 0.33 -0.55 8.46 8.96 2hg6A12 ARG 31 HA -0.20 0.18 0.89 -0.75 4.34 4.45 2hg6A12 ARG 31 HB2 0.14 0.05 -0.12 -0.04 1.90 1.94 2hg6A12 ARG 31 HB3 0.12 -0.13 0.05 -0.04 1.80 1.81 2hg6A12 ARG 31 HG2 0.19 -0.05 -0.57 -0.04 1.67 1.19 2hg6A12 ARG 31 HG3 0.56 -0.00 -0.15 -0.04 1.67 2.03 2hg6A12 ARG 31 HD2 0.07 -0.06 0.04 -0.04 3.22 3.22 2hg6A12 ARG 31 HD3 0.05 0.15 0.16 -0.04 3.22 3.54 2hg6A12 PHE 32 H 0.08 0.09 0.20 -0.55 8.34 8.15 2hg6A12 PHE 32 HA -0.13 0.15 0.98 -0.75 4.62 4.88 2hg6A12 PHE 32 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.16 2hg6A12 PHE 32 HB3 -0.06 0.04 0.10 -0.04 3.06 3.10 2hg6A12 PHE 32 HD2 -0.06 -0.05 0.00 -0.04 7.28 7.13 2hg6A12 PHE 32 HE2 -0.03 0.12 -0.04 -0.04 7.38 7.39 2hg6A12 PHE 32 HZ -0.02 0.05 -0.11 -0.04 7.32 7.21 2hg6A12 SER 33 H 0.19 -0.02 0.13 -0.55 8.46 8.21 2hg6A12 SER 33 HA 0.22 0.24 1.00 -0.75 4.49 5.19 2hg6A12 SER 33 HB2 0.11 0.10 0.05 -0.04 3.95 4.17 2hg6A12 SER 33 HB3 0.09 0.01 0.19 -0.04 3.93 4.18 2hg6A12 GLU 34 H 0.29 0.31 0.06 -0.55 8.60 8.71 2hg6A12 GLU 34 HA 0.13 0.12 0.47 -0.75 4.29 4.25 2hg6A12 GLU 34 HB2 -0.13 0.08 0.06 -0.04 2.09 2.05 2hg6A12 GLU 34 HB3 -0.41 0.05 0.01 -0.04 1.99 1.61 2hg6A12 GLU 34 HG2 0.11 -0.05 0.10 -0.04 2.34 2.46 2hg6A12 GLU 34 HG3 0.00 0.02 -0.11 -0.04 2.34 2.22 2hg6A12 ASP 35 H 0.10 -0.01 -0.26 -0.55 8.40 7.68 2hg6A12 ASP 35 HA 0.04 0.20 0.46 -0.75 4.63 4.58 2hg6A12 ASP 35 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 2hg6A12 ASP 35 HB3 0.05 -0.06 0.02 -0.04 2.70 2.67 2hg6A12 SER 36 H 0.07 0.18 -0.68 -0.55 8.46 7.49 2hg6A12 SER 36 HA -0.08 0.03 0.23 -0.75 4.49 3.92 2hg6A12 SER 36 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 2hg6A12 SER 36 HB3 -0.09 0.03 0.01 -0.04 3.93 3.85 2hg6A12 PHE 37 H 0.16 0.17 -0.38 -0.55 8.34 7.74 2hg6A12 PHE 37 HA -0.01 0.14 0.84 -0.75 4.62 4.84 2hg6A12 PHE 37 HB2 -0.01 0.08 -0.03 -0.04 3.15 3.14 2hg6A12 PHE 37 HB3 -0.02 -0.08 0.02 -0.04 3.06 2.94 2hg6A12 PHE 37 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.12 2hg6A12 PHE 37 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.18 2hg6A12 PHE 37 HZ -0.04 0.02 -0.10 -0.04 7.32 7.16 2hg6A12 GLY 38 H 0.19 -0.02 0.06 -0.55 8.43 8.11 2hg6A12 GLY 38 HA2 0.06 0.33 0.91 -0.51 4.01 4.80 2hg6A12 GLY 38 HA3 0.05 -0.03 0.37 -0.51 4.01 3.88 2hg6A12 MET 39 H 0.03 0.18 0.15 -0.55 8.47 8.28 2hg6A12 MET 39 HA 0.02 0.12 0.18 -0.75 4.52 4.09 2hg6A12 MET 39 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2hg6A12 MET 39 HB3 0.02 0.03 0.12 -0.04 2.03 2.15 2hg6A12 MET 39 HG2 0.02 -0.08 0.11 -0.04 2.63 2.64 2hg6A12 MET 39 HG3 0.02 0.03 -0.12 -0.04 2.56 2.46 2hg6A12 MET 39 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2hg6A12 ASP 40 H 0.05 -0.04 -0.41 -0.55 8.40 7.46 2hg6A12 ASP 40 HA 0.02 0.14 0.49 -0.75 4.63 4.52 2hg6A12 ASP 40 HB2 0.04 0.02 0.06 -0.04 2.71 2.80 2hg6A12 ASP 40 HB3 0.07 -0.04 0.03 -0.04 2.70 2.73 2hg6A12 VAL 41 H 0.04 0.36 -0.16 -0.55 8.24 7.93 2hg6A12 VAL 41 HA -0.04 0.13 0.93 -0.75 4.13 4.39 2hg6A12 VAL 41 HB -0.03 0.03 -0.02 -0.04 2.12 2.06 2hg6A12 VAL 41 HG13 -0.16 0.07 -0.18 -0.04 0.97 0.65 2hg6A12 VAL 41 HG23 -0.36 -0.04 -0.10 -0.04 0.95 0.41 2hg6A12 ALA 42 H -0.01 0.17 0.16 -0.55 8.40 8.17 2hg6A12 ALA 42 HA -0.00 0.10 0.56 -0.75 4.34 4.25 2hg6A12 ALA 42 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2hg6A12 ASP 43 H -0.01 0.21 0.22 -0.55 8.40 8.27 2hg6A12 ASP 43 HA -0.03 0.12 0.28 -0.75 4.63 4.25 2hg6A12 ASP 43 HB2 -0.03 0.04 0.10 -0.04 2.71 2.77 2hg6A12 ASP 43 HB3 -0.01 0.09 0.11 -0.04 2.70 2.86 2hg6A12 ASP 44 H -0.01 0.00 -0.33 -0.55 8.40 7.52 2hg6A12 ASP 44 HA -0.02 0.18 0.54 -0.75 4.63 4.57 2hg6A12 ASP 44 HB2 -0.00 -0.07 0.01 -0.04 2.71 2.61 2hg6A12 ASP 44 HB3 0.00 0.06 -0.02 -0.04 2.70 2.71 2hg6A12 SER 45 H -0.01 0.29 -0.39 -0.55 8.46 7.80 2hg6A12 SER 45 HA 0.04 0.12 0.49 -0.75 4.49 4.39 2hg6A12 SER 45 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 2hg6A12 SER 45 HB3 0.02 -0.05 0.12 -0.04 3.93 3.98 2hg6A12 ILE 46 H -0.04 0.12 -0.46 -0.55 8.25 7.32 2hg6A12 ILE 46 HA -0.03 0.12 0.47 -0.75 4.18 3.99 2hg6A12 ILE 46 HB -0.14 0.17 0.17 -0.04 1.89 2.04 2hg6A12 ILE 46 HG12 -0.06 -0.08 -0.13 -0.04 1.49 1.18 2hg6A12 ILE 46 HG13 -0.05 0.05 -0.04 -0.04 1.21 1.12 2hg6A12 ILE 46 HG23 -0.18 -0.04 -0.21 -0.04 0.93 0.45 2hg6A12 ILE 46 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.78 2hg6A12 THR 47 H 0.02 0.62 0.37 -0.55 8.28 8.74 2hg6A12 THR 47 HA 0.05 0.20 0.84 -0.75 4.39 4.73 2hg6A12 THR 47 HB 0.22 -0.04 0.09 -0.04 4.32 4.55 2hg6A12 THR 47 HG23 0.22 0.02 -0.08 -0.04 1.22 1.34 2hg6A12 PRO 48 HA 0.42 0.18 0.62 -0.51 4.44 5.15 2hg6A12 PRO 48 HB2 0.20 -0.13 0.16 -0.04 2.28 2.47 2hg6A12 PRO 48 HB3 0.25 0.07 0.16 -0.04 2.02 2.46 2hg6A12 PRO 48 HG2 0.18 0.04 0.12 -0.04 2.03 2.33 2hg6A12 PRO 48 HG3 0.42 0.05 0.11 -0.04 2.03 2.57 2hg6A12 PRO 48 HD2 0.14 0.10 0.24 -0.04 3.68 4.12 2hg6A12 PRO 48 HD3 0.05 0.27 0.23 -0.04 3.65 4.15 2hg6A12 THR 49 H 0.08 0.75 0.34 -0.55 8.28 8.90 2hg6A12 THR 49 HA 0.09 0.05 0.23 -0.75 4.39 4.01 2hg6A12 THR 49 HB -0.05 -0.01 -0.11 -0.04 4.32 4.11 2hg6A12 THR 49 HG23 -0.00 0.10 -0.36 -0.04 1.22 0.92 2hg6A12 SER 50 H 0.11 0.10 -0.33 -0.55 8.46 7.80 2hg6A12 SER 50 HA 0.10 0.17 0.50 -0.75 4.49 4.50 2hg6A12 SER 50 HB2 0.10 0.45 0.17 -0.04 3.95 4.63 2hg6A12 SER 50 HB3 0.15 -0.14 0.10 -0.04 3.93 4.00 2hg6A12 GLU 51 H 0.22 0.21 -0.16 -0.55 8.60 8.32 2hg6A12 GLU 51 HA 0.61 0.11 0.56 -0.75 4.29 4.82 2hg6A12 GLU 51 HB2 0.18 -0.04 0.07 -0.04 2.09 2.26 2hg6A12 GLU 51 HB3 0.19 0.08 0.05 -0.04 1.99 2.28 2hg6A12 GLU 51 HG2 0.16 0.05 0.05 -0.04 2.34 2.55 2hg6A12 GLU 51 HG3 0.14 -0.02 0.08 -0.04 2.34 2.51 2hg6A12 PHE 52 H 0.28 0.25 -0.39 -0.55 8.34 7.92 2hg6A12 PHE 52 HA 0.06 0.07 0.35 -0.75 4.62 4.36 2hg6A12 PHE 52 HB2 0.06 0.08 -0.12 -0.04 3.15 3.13 2hg6A12 PHE 52 HB3 0.00 0.11 0.04 -0.04 3.06 3.18 2hg6A12 PHE 52 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 2hg6A12 PHE 52 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 2hg6A12 PHE 52 HZ -0.21 -0.03 -0.05 -0.04 7.32 6.99 2hg6A12 VAL 53 H 0.03 0.30 -0.51 -0.55 8.24 7.51 2hg6A12 VAL 53 HA -0.21 0.04 0.50 -0.75 4.13 3.70 2hg6A12 VAL 53 HB -0.35 -0.08 0.15 -0.04 2.12 1.80 2hg6A12 VAL 53 HG13 -0.05 0.07 0.01 -0.04 0.97 0.96 2hg6A12 VAL 53 HG23 -0.76 0.07 -0.05 -0.04 0.95 0.18 2hg6A12 TRP 54 H 0.07 0.36 -0.59 -0.55 7.97 7.25 2hg6A12 TRP 54 HA -0.05 0.11 0.77 -0.75 4.62 4.70 2hg6A12 TRP 54 HB2 -0.02 0.15 0.13 -0.04 3.23 3.45 2hg6A12 TRP 54 HB3 -0.02 -0.07 -0.13 -0.04 3.23 2.96 2hg6A12 TRP 54 HD1 0.01 -0.04 0.14 -0.04 7.22 7.30 2hg6A12 TRP 54 HE1 -0.01 0.04 -0.14 -0.04 10.20 10.05 2hg6A12 TRP 54 HE3 -0.03 -0.03 -0.63 -0.04 7.59 6.86 2hg6A12 TRP 54 HZ2 -0.04 0.08 -0.05 -0.04 7.44 7.39 2hg6A12 TRP 54 HZ3 -0.04 0.17 -0.09 -0.04 7.13 7.13 2hg6A12 TRP 54 HH2 -0.06 -0.09 -0.08 -0.04 7.19 6.92 2hg6A12 SER 55 H 0.13 0.76 0.31 -0.55 8.46 9.11 2hg6A12 SER 55 HA 0.01 0.14 0.78 -0.75 4.49 4.67 2hg6A12 SER 55 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 2hg6A12 SER 55 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 2hg6A12 SER 56 H 0.04 0.22 0.15 -0.55 8.46 8.32 2hg6A12 SER 56 HA 0.04 0.09 0.46 -0.75 4.49 4.33 2hg6A12 SER 56 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2hg6A12 SER 56 HB3 0.01 0.02 -0.08 -0.04 3.93 3.84 2hg6A12 VAL 57 H 0.02 0.56 0.31 -0.55 8.24 8.59 2hg6A12 VAL 57 HA 0.01 0.22 0.85 -0.75 4.13 4.46 2hg6A12 VAL 57 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 2hg6A12 VAL 57 HG13 0.03 0.05 -0.13 -0.04 0.97 0.89 2hg6A12 VAL 57 HG23 0.02 0.00 -0.18 -0.04 0.95 0.76 2hg6A12 ARG 58 H 0.01 0.11 -0.19 -0.55 8.46 7.83 2hg6A12 ARG 58 HA 0.00 0.14 0.47 -0.75 4.34 4.19 2hg6A12 ARG 58 HB2 0.00 0.16 -0.26 -0.04 1.90 1.76 2hg6A12 ARG 58 HB3 -0.00 -0.32 0.13 -0.04 1.80 1.57 2hg6A12 ARG 58 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.51 2hg6A12 ARG 58 HG3 -0.00 0.07 0.09 -0.04 1.67 1.79 2hg6A12 ARG 58 HD2 -0.01 -0.09 0.00 -0.04 3.22 3.09 2hg6A12 ARG 58 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 2hg6A12 ASP 59 H -0.01 0.01 0.05 -0.55 8.40 7.91 2hg6A12 ASP 59 HA -0.01 0.28 0.88 -0.75 4.63 5.03 2hg6A12 ASP 59 HB2 -0.01 -0.19 0.20 -0.04 2.71 2.67 2hg6A12 ASP 59 HB3 -0.01 0.08 0.08 -0.04 2.70 2.80 2hg6A12 ASP 60 H -0.02 0.09 0.19 -0.55 8.40 8.11 2hg6A12 ASP 60 HA -0.04 0.27 0.79 -0.75 4.63 4.90 2hg6A12 ASP 60 HB2 -0.04 0.05 0.05 -0.04 2.71 2.74 2hg6A12 ASP 60 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 2hg6A12 VAL 61 H -0.03 -0.14 0.09 -0.55 8.24 7.61 2hg6A12 VAL 61 HA -0.07 0.25 0.64 -0.75 4.13 4.19 2hg6A12 VAL 61 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 2hg6A12 VAL 61 HG13 -0.01 -0.06 0.02 -0.04 0.97 0.88 2hg6A12 VAL 61 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 2hg6A12 MET 62 H -0.09 0.81 0.47 -0.55 8.47 9.11 2hg6A12 MET 62 HA 0.07 0.15 0.89 -0.75 4.52 4.88 2hg6A12 MET 62 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.03 2hg6A12 MET 62 HB3 0.26 -0.05 -0.41 -0.04 2.03 1.78 2hg6A12 MET 62 HG2 0.04 -0.09 -0.36 -0.04 2.63 2.18 2hg6A12 MET 62 HG3 -0.05 0.22 -0.39 -0.04 2.56 2.30 2hg6A12 MET 62 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2hg6A12 ARG 63 H 0.16 0.73 0.26 -0.55 8.46 9.06 2hg6A12 ARG 63 HA 0.30 0.33 1.06 -0.75 4.34 5.27 2hg6A12 ARG 63 HB2 0.12 -0.04 -0.11 -0.04 1.90 1.83 2hg6A12 ARG 63 HB3 0.10 -0.04 -0.11 -0.04 1.80 1.72 2hg6A12 ARG 63 HG2 0.07 0.13 0.06 -0.04 1.67 1.88 2hg6A12 ARG 63 HG3 0.07 -0.04 -0.24 -0.04 1.67 1.41 2hg6A12 ARG 63 HD2 0.06 0.03 -0.07 -0.04 3.22 3.19 2hg6A12 ARG 63 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.14 2hg6A12 LEU 64 H 0.20 0.60 0.26 -0.55 8.37 8.89 2hg6A12 LEU 64 HA -0.58 0.17 0.60 -0.75 4.35 3.80 2hg6A12 LEU 64 HB2 -0.35 0.03 0.21 -0.04 1.64 1.49 2hg6A12 LEU 64 HB3 -0.28 -0.14 0.19 -0.04 1.64 1.37 2hg6A12 LEU 64 HG -0.80 -0.06 -0.02 -0.04 1.64 0.71 2hg6A12 LEU 64 HD13 -0.46 0.03 -0.24 -0.04 0.93 0.22 2hg6A12 LEU 64 HD23 -1.38 0.03 -0.02 -0.04 0.89 -0.51 2hg6A12 GLY 65 H -0.22 0.76 0.50 -0.55 8.43 8.92 2hg6A12 GLY 65 HA2 -0.01 0.09 0.73 -0.51 4.01 4.32 2hg6A12 GLY 65 HA3 -0.08 0.03 0.42 -0.51 4.01 3.87 2hg6A12 ARG 66 H 0.04 0.30 0.23 -0.55 8.46 8.47 2hg6A12 ARG 66 HA 0.07 0.13 0.63 -0.75 4.34 4.41 2hg6A12 ARG 66 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 2hg6A12 ARG 66 HB3 0.08 0.09 0.10 -0.04 1.80 2.02 2hg6A12 ARG 66 HG2 0.00 -0.02 0.14 -0.04 1.67 1.75 2hg6A12 ARG 66 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.46 2hg6A12 ARG 66 HD2 -0.11 0.06 0.06 -0.04 3.22 3.20 2hg6A12 ARG 66 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 2hg6A12 GLU 67 H -0.03 0.07 -0.32 -0.55 8.60 7.77 2hg6A12 GLU 67 HA -0.03 0.11 0.38 -0.75 4.29 4.01 2hg6A12 GLU 67 HB2 -0.05 0.05 -0.00 -0.04 2.09 2.04 2hg6A12 GLU 67 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2hg6A12 GLU 67 HG2 -0.06 0.07 0.01 -0.04 2.34 2.32 2hg6A12 GLU 67 HG3 -0.05 -0.13 0.06 -0.04 2.34 2.17 2hg6A12 GLN 68 H -0.08 0.28 -0.33 -0.55 8.47 7.79 2hg6A12 GLN 68 HA -0.03 0.08 0.50 -0.75 4.36 4.17 2hg6A12 GLN 68 HB2 0.05 -0.03 -0.04 -0.04 2.15 2.09 2hg6A12 GLN 68 HB3 -0.16 0.13 0.03 -0.04 2.02 1.98 2hg6A12 GLN 68 HG2 -0.16 -0.06 0.14 -0.04 2.40 2.28 2hg6A12 GLN 68 HG3 -0.12 0.31 0.17 -0.04 2.39 2.72 2hg6A12 GLN 68 HE21 -0.11 0.40 0.10 -0.04 6.97 7.32 2hg6A12 GLN 68 HE22 -0.07 -0.07 -0.03 -0.04 7.69 7.48 2hg6A12 LEU 69 H -0.02 0.31 -0.42 -0.55 8.37 7.69 2hg6A12 LEU 69 HA -0.01 0.01 0.31 -0.75 4.35 3.91 2hg6A12 LEU 69 HB2 0.00 0.31 0.13 -0.04 1.64 2.04 2hg6A12 LEU 69 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2hg6A12 LEU 69 HG 0.00 -0.04 0.05 -0.04 1.64 1.62 2hg6A12 LEU 69 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 2hg6A12 LEU 69 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 2hg6A12 GLN 70 H -0.01 0.27 -0.45 -0.55 8.47 7.73 2hg6A12 GLN 70 HA -0.01 0.08 0.43 -0.75 4.36 4.11 2hg6A12 GLN 70 HB2 -0.01 0.14 0.07 -0.04 2.15 2.31 2hg6A12 GLN 70 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2hg6A12 GLN 70 HG2 -0.01 0.03 0.07 -0.04 2.40 2.44 2hg6A12 GLN 70 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 2hg6A12 GLN 70 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2hg6A12 GLN 70 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 2hg6A12 ILE 71 H -0.02 0.26 -0.31 -0.55 8.25 7.63 2hg6A12 ILE 71 HA -0.03 0.07 0.47 -0.75 4.18 3.94 2hg6A12 ILE 71 HB -0.02 0.12 0.15 -0.04 1.89 2.10 2hg6A12 ILE 71 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2hg6A12 ILE 71 HG13 -0.03 0.10 0.08 -0.04 1.21 1.33 2hg6A12 ILE 71 HG23 -0.36 -0.01 -0.11 -0.04 0.93 0.40 2hg6A12 ILE 71 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2hg6A12 LEU 72 H -0.01 0.63 -0.00 -0.55 8.37 8.43 2hg6A12 LEU 72 HA -0.03 0.03 0.38 -0.75 4.35 3.98 2hg6A12 LEU 72 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 2hg6A12 LEU 72 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 2hg6A12 LEU 72 HG 0.01 0.18 -0.03 -0.04 1.64 1.75 2hg6A12 LEU 72 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2hg6A12 LEU 72 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 2hg6A12 LEU 73 H -0.01 0.30 -0.63 -0.55 8.37 7.48 2hg6A12 LEU 73 HA -0.00 -0.02 0.24 -0.75 4.35 3.81 2hg6A12 LEU 73 HB2 -0.00 0.16 0.13 -0.04 1.64 1.88 2hg6A12 LEU 73 HB3 -0.00 0.24 0.08 -0.04 1.64 1.92 2hg6A12 LEU 73 HG 0.00 -0.02 -0.17 -0.04 1.64 1.41 2hg6A12 LEU 73 HD13 0.00 -0.02 0.02 -0.04 0.93 0.88 2hg6A12 LEU 73 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2hg6A12 GLU 74 H 0.00 0.36 -0.56 -0.55 8.60 7.86 2hg6A12 GLU 74 HA 0.01 0.08 0.56 -0.75 4.29 4.18 2hg6A12 GLU 74 HB2 0.02 0.14 0.08 -0.04 2.09 2.29 2hg6A12 GLU 74 HB3 0.02 -0.07 0.11 -0.04 1.99 2.02 2hg6A12 GLU 74 HG2 0.02 -0.03 0.00 -0.04 2.34 2.28 2hg6A12 GLU 74 HG3 0.02 0.16 0.06 -0.04 2.34 2.53 2hg6A12 GLN 75 H 0.00 0.50 -0.50 -0.55 8.47 7.92 2hg6A12 GLN 75 HA 0.01 0.13 0.94 -0.75 4.36 4.69 2hg6A12 GLN 75 HB2 -0.01 0.04 0.18 -0.04 2.15 2.32 2hg6A12 GLN 75 HB3 -0.00 -0.11 0.07 -0.04 2.02 1.93 2hg6A12 GLN 75 HG2 0.01 0.04 -0.10 -0.04 2.40 2.32 2hg6A12 GLN 75 HG3 0.01 0.03 -0.26 -0.04 2.39 2.13 2hg6A12 GLN 75 HE21 -0.02 0.12 -0.17 -0.04 6.97 6.86 2hg6A12 GLN 75 HE22 -0.01 -0.06 -0.31 -0.04 7.69 7.27 2hg6A12 ASN 76 H 0.01 0.25 -0.04 -0.55 8.53 8.20 2hg6A12 ASN 76 HA 0.00 0.17 0.35 -0.75 4.76 4.53 2hg6A12 ASN 76 HB2 0.01 0.01 0.12 -0.04 2.88 2.98 2hg6A12 ASN 76 HB3 0.01 -0.06 0.23 -0.04 2.79 2.92 2hg6A12 ASN 76 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2hg6A12 ASN 76 HD22 0.01 -0.06 0.04 -0.04 7.74 7.68 2hg6A12 ILE 77 H 0.01 0.50 -0.95 -0.55 8.25 7.26 2hg6A12 ILE 77 HA 0.02 0.16 0.66 -0.75 4.18 4.27 2hg6A12 ILE 77 HB 0.04 -0.11 0.21 -0.04 1.89 1.99 2hg6A12 ILE 77 HG12 0.01 0.03 0.01 -0.04 1.49 1.49 2hg6A12 ILE 77 HG13 0.01 -0.02 -0.17 -0.04 1.21 0.98 2hg6A12 ILE 77 HG23 0.03 0.02 -0.04 -0.04 0.93 0.89 2hg6A12 ILE 77 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 2hg6A12 ASN 78 H 0.01 0.46 -0.43 -0.55 8.53 8.03 2hg6A12 ASN 78 HA 0.01 0.06 0.31 -0.75 4.76 4.39 2hg6A12 ASN 78 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 2hg6A12 ASN 78 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 2hg6A12 ASN 78 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2hg6A12 ASN 78 HD22 0.00 0.05 -0.05 -0.04 7.74 7.70 2hg6A12 GLU 79 H 0.02 0.12 -0.24 -0.55 8.60 7.96 2hg6A12 GLU 79 HA 0.02 0.12 0.45 -0.75 4.29 4.12 2hg6A12 GLU 79 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 2hg6A12 GLU 79 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2hg6A12 GLU 79 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2hg6A12 GLU 79 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2hg6A12 ARG 80 H 0.06 0.17 -0.43 -0.55 8.46 7.70 2hg6A12 ARG 80 HA 0.14 0.09 0.43 -0.75 4.34 4.25 2hg6A12 ARG 80 HB2 0.09 -0.12 0.10 -0.04 1.90 1.94 2hg6A12 ARG 80 HB3 0.11 0.07 0.10 -0.04 1.80 2.03 2hg6A12 ARG 80 HG2 0.17 -0.01 -0.01 -0.04 1.67 1.78 2hg6A12 ARG 80 HG3 0.61 0.02 -0.04 -0.04 1.67 2.22 2hg6A12 ARG 80 HD2 0.12 0.04 -0.01 -0.04 3.22 3.33 2hg6A12 ARG 80 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.22 2hg6A12 LEU 81 H 0.07 0.40 0.05 -0.55 8.37 8.34 2hg6A12 LEU 81 HA 0.10 0.23 0.49 -0.75 4.35 4.41 2hg6A12 LEU 81 HB2 -0.02 -0.06 -0.00 -0.04 1.64 1.52 2hg6A12 LEU 81 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.44 2hg6A12 LEU 81 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 2hg6A12 LEU 81 HD13 -0.11 0.03 -0.09 -0.04 0.93 0.72 2hg6A12 LEU 81 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 2hg6A12 ASN 82 H 0.05 0.15 -0.27 -0.55 8.53 7.92 2hg6A12 ASN 82 HA 0.02 0.11 0.38 -0.75 4.76 4.52 2hg6A12 ASN 82 HB2 0.03 0.02 -0.13 -0.04 2.88 2.76 2hg6A12 ASN 82 HB3 0.03 0.16 0.29 -0.04 2.79 3.23 2hg6A12 ASN 82 HD21 0.02 0.18 -0.03 -0.04 7.03 7.15 2hg6A12 ASN 82 HD22 0.01 -0.15 -0.13 -0.04 7.74 7.43 2hg6A12 ILE 83 H 0.01 0.13 0.09 -0.55 8.25 7.94 2hg6A12 ILE 83 HA -0.00 0.15 0.71 -0.75 4.18 4.28 2hg6A12 ILE 83 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 2hg6A12 ILE 83 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 2hg6A12 ILE 83 HG13 -0.01 0.06 -0.11 -0.04 1.21 1.11 2hg6A12 ILE 83 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.71 2hg6A12 ILE 83 HD13 0.00 -0.04 -0.21 -0.04 0.88 0.60 2hg6A12 GLY 84 H -0.02 0.17 0.03 -0.55 8.43 8.07 2hg6A12 GLY 84 HA2 0.00 0.08 0.28 -0.51 4.01 3.86 2hg6A12 GLY 84 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.67 2hg6A12 GLU 85 H 0.00 0.15 0.15 -0.55 8.60 8.36 2hg6A12 GLU 85 HA 0.01 0.14 0.37 -0.75 4.29 4.05 2hg6A12 GLU 85 HB2 0.01 0.07 0.13 -0.04 2.09 2.26 2hg6A12 GLU 85 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 2hg6A12 GLU 85 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2hg6A12 GLU 85 HG3 0.01 -0.04 -0.23 -0.04 2.34 2.04 2hg6A12 PRO 86 HA 0.02 0.09 0.38 -0.51 4.44 4.42 2hg6A12 PRO 86 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 2hg6A12 PRO 86 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 2hg6A12 PRO 86 HG2 0.01 0.07 -0.27 -0.04 2.03 1.79 2hg6A12 PRO 86 HG3 0.01 0.04 -0.03 -0.04 2.03 2.01 2hg6A12 PRO 86 HD2 -0.00 0.12 -0.07 -0.04 3.68 3.68 2hg6A12 PRO 86 HD3 0.01 0.08 0.14 -0.04 3.65 3.84 2hg6A12 LEU 87 H -0.01 0.31 -0.92 -0.55 8.37 7.20 2hg6A12 LEU 87 HA -0.01 0.08 0.49 -0.75 4.35 4.15 2hg6A12 LEU 87 HB2 -0.02 0.42 -0.02 -0.04 1.64 1.98 2hg6A12 LEU 87 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.50 2hg6A12 LEU 87 HG -0.08 -0.02 -0.05 -0.04 1.64 1.45 2hg6A12 LEU 87 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.67 2hg6A12 LEU 87 HD23 -0.09 -0.04 -0.20 -0.04 0.89 0.51 2hg6A12 LEU 88 H 0.02 0.43 -0.15 -0.55 8.37 8.12 2hg6A12 LEU 88 HA 0.02 0.10 0.40 -0.75 4.35 4.12 2hg6A12 LEU 88 HB2 0.01 0.12 0.17 -0.04 1.64 1.91 2hg6A12 LEU 88 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 2hg6A12 LEU 88 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 2hg6A12 LEU 88 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2hg6A12 LEU 88 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2hg6A12 VAL 89 H 0.04 0.14 -0.18 -0.55 8.24 7.68 2hg6A12 VAL 89 HA 0.01 0.10 0.43 -0.75 4.13 3.92 2hg6A12 VAL 89 HB 0.02 0.06 -0.12 -0.04 2.12 2.04 2hg6A12 VAL 89 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 2hg6A12 VAL 89 HG23 0.05 -0.01 0.08 -0.04 0.95 1.03 2hg6A12 TYR 90 H 0.14 0.32 -0.33 -0.55 8.29 7.88 2hg6A12 TYR 90 HA -0.02 -0.01 0.26 -0.75 4.56 4.03 2hg6A12 TYR 90 HB2 -0.03 0.08 0.13 -0.04 3.06 3.19 2hg6A12 TYR 90 HB3 -0.05 0.12 0.03 -0.04 2.98 3.05 2hg6A12 TYR 90 HD2 -0.05 -0.02 -0.09 -0.04 7.15 6.95 2hg6A12 TYR 90 HE2 -0.05 -0.04 -0.09 -0.04 6.85 6.63 2hg6A12 LEU 91 H 0.09 0.30 -0.53 -0.55 8.37 7.68 2hg6A12 LEU 91 HA 0.00 0.01 0.43 -0.75 4.35 4.04 2hg6A12 LEU 91 HB2 0.04 0.06 0.11 -0.04 1.64 1.80 2hg6A12 LEU 91 HB3 0.01 0.14 0.13 -0.04 1.64 1.89 2hg6A12 LEU 91 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 2hg6A12 LEU 91 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2hg6A12 LEU 91 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.61 2hg6A12 ARG 92 H -0.00 0.36 -0.14 -0.55 8.46 8.12 2hg6A12 ARG 92 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 2hg6A12 ARG 92 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 2hg6A12 ARG 92 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.70 2hg6A12 ARG 92 HG2 0.00 0.25 0.09 -0.04 1.67 1.97 2hg6A12 ARG 92 HG3 -0.00 -0.09 -0.03 -0.04 1.67 1.51 2hg6A12 ARG 92 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.15 2hg6A12 ARG 92 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 2hg6A12 ARG 93 H -0.05 0.61 -0.22 -0.55 8.46 8.25 2hg6A12 ARG 93 HA -0.10 0.06 0.29 -0.75 4.34 3.84 2hg6A12 ARG 93 HB2 -0.05 0.16 0.02 -0.04 1.90 1.99 2hg6A12 ARG 93 HB3 -0.04 -0.09 -0.07 -0.04 1.80 1.56 2hg6A12 ARG 93 HG2 -0.06 -0.06 -0.37 -0.04 1.67 1.14 2hg6A12 ARG 93 HG3 -0.07 0.03 -0.07 -0.04 1.67 1.52 2hg6A12 ARG 93 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.04 2hg6A12 ARG 93 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2hg6A12 GLN 94 H -0.23 0.18 0.04 -0.55 8.47 7.92 2hg6A12 GLN 94 HA -0.29 -0.06 0.58 -0.75 4.36 3.83 2hg6A12 GLN 94 HB2 -0.66 0.15 0.06 -0.04 2.15 1.65 2hg6A12 GLN 94 HB3 -1.19 0.14 0.14 -0.04 2.02 1.06 2hg6A12 GLN 94 HG2 -0.26 -0.03 0.13 -0.04 2.40 2.19 2hg6A12 GLN 94 HG3 -0.20 -0.06 -0.11 -0.04 2.39 1.99 2hg6A12 GLN 94 HE21 -0.10 -0.10 0.06 -0.04 6.97 6.79 2hg6A12 GLN 94 HE22 -0.07 0.05 0.14 -0.04 7.69 7.77 2hg6A12 ASP 95 H -0.04 0.12 0.20 -0.55 8.40 8.13 2hg6A12 ASP 95 HA -0.03 0.16 0.58 -0.75 4.63 4.58 2hg6A12 ASP 95 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 2hg6A12 ASP 95 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 2hg6A12 LEU 96 H 0.03 -0.00 -0.09 -0.55 8.37 7.77 2hg6A12 LEU 96 HA 0.04 0.25 0.84 -0.75 4.35 4.72 2hg6A12 LEU 96 HB2 0.21 -0.05 0.02 -0.04 1.64 1.79 2hg6A12 LEU 96 HB3 0.12 0.01 -0.16 -0.04 1.64 1.56 2hg6A12 LEU 96 HG 0.07 -0.04 -0.13 -0.04 1.64 1.50 2hg6A12 LEU 96 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 2hg6A12 LEU 96 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 2hg6A12 PRO 97 HA -0.03 0.11 0.33 -0.51 4.44 4.34 2hg6A12 PRO 97 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 2hg6A12 PRO 97 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2hg6A12 PRO 97 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2hg6A12 PRO 97 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 2hg6A12 PRO 97 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2hg6A12 PRO 97 HD3 0.01 0.32 0.22 -0.04 3.65 4.16 2hg6A12 GLU 98 H 0.08 0.12 -0.36 -0.55 8.60 7.89 2hg6A12 GLU 98 HA 0.18 0.15 0.37 -0.75 4.29 4.23 2hg6A12 GLU 98 HB2 0.09 -0.04 -0.08 -0.04 2.09 2.02 2hg6A12 GLU 98 HB3 0.07 0.21 0.04 -0.04 1.99 2.26 2hg6A12 GLU 98 HG2 0.05 -0.06 -0.25 -0.04 2.34 2.03 2hg6A12 GLU 98 HG3 0.06 -0.05 -0.03 -0.04 2.34 2.28 2hg6A12 ILE 99 H 0.15 0.24 0.10 -0.55 8.25 8.19 2hg6A12 ILE 99 HA 0.12 0.10 0.77 -0.75 4.18 4.41 2hg6A12 ILE 99 HB 0.02 -0.03 0.19 -0.04 1.89 2.02 2hg6A12 ILE 99 HG12 0.09 0.01 -0.02 -0.04 1.49 1.53 2hg6A12 ILE 99 HG13 0.10 0.03 0.00 -0.04 1.21 1.30 2hg6A12 ILE 99 HG23 0.18 0.01 -0.12 -0.04 0.93 0.96 2hg6A12 ILE 99 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.50 2hg6A12 THR 100 H 0.10 0.17 0.20 -0.55 8.28 8.21 2hg6A12 THR 100 HA 0.14 0.22 0.80 -0.75 4.39 4.80 2hg6A12 THR 100 HB 0.03 -0.01 -0.09 -0.04 4.32 4.21 2hg6A12 THR 100 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 2hg6A12 ALA 101 H -0.00 0.88 0.39 -0.55 8.40 9.12 2hg6A12 ALA 101 HA -0.13 0.11 0.93 -0.75 4.34 4.50 2hg6A12 ALA 101 HB3 -0.67 0.01 -0.03 -0.04 1.41 0.67 2hg6A12 GLN 102 H -0.12 0.28 0.14 -0.55 8.47 8.23 2hg6A12 GLN 102 HA -0.14 0.17 0.54 -0.75 4.36 4.17 2hg6A12 GLN 102 HB2 -0.06 0.04 0.02 -0.04 2.15 2.10 2hg6A12 GLN 102 HB3 -0.06 -0.05 -0.06 -0.04 2.02 1.81 2hg6A12 GLN 102 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 2hg6A12 GLN 102 HG3 -0.05 0.05 -0.05 -0.04 2.39 2.30 2hg6A12 GLN 102 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 2hg6A12 GLN 102 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2hg6A12 ARG 103 H -0.10 0.12 0.05 -0.55 8.46 7.99 2hg6A12 ARG 103 HA -0.07 0.19 0.82 -0.75 4.34 4.52 2hg6A12 ARG 103 HB2 -0.06 -0.00 0.20 -0.04 1.90 2.00 2hg6A12 ARG 103 HB3 -0.09 0.03 0.05 -0.04 1.80 1.74 2hg6A12 ARG 103 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.53 2hg6A12 ARG 103 HG3 -0.05 -0.01 -0.33 -0.04 1.67 1.24 2hg6A12 ARG 103 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 2hg6A12 ARG 103 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.08 2hg6A12 GLN 104 H -0.04 0.22 0.21 -0.55 8.47 8.31 2hg6A12 GLN 104 HA -0.03 0.22 0.67 -0.75 4.36 4.47 2hg6A12 GLN 104 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.18 2hg6A12 GLN 104 HB3 -0.02 0.15 -0.07 -0.04 2.02 2.03 2hg6A12 GLN 104 HG2 -0.03 0.05 0.02 -0.04 2.40 2.40 2hg6A12 GLN 104 HG3 -0.02 -0.33 -0.09 -0.04 2.39 1.91 2hg6A12 GLN 104 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 2hg6A12 GLN 104 HE22 -0.01 0.06 -0.01 -0.04 7.69 7.68 2hg6A12 LEU 105 H -0.02 0.20 0.09 -0.55 8.37 8.10 2hg6A12 LEU 105 HA -0.02 0.23 0.77 -0.75 4.35 4.59 2hg6A12 LEU 105 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 2hg6A12 LEU 105 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 2hg6A12 LEU 105 HG -0.01 0.03 0.18 -0.04 1.64 1.80 2hg6A12 LEU 105 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 2hg6A12 LEU 105 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 2hg6A12 ARG 106 H -0.02 -0.04 -0.65 -0.55 8.46 7.20 2hg6A12 ARG 106 HA -0.01 0.28 0.70 -0.75 4.34 4.56 2hg6A12 ARG 106 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2hg6A12 ARG 106 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 2hg6A12 ARG 106 HG2 -0.01 0.11 -0.16 -0.04 1.67 1.57 2hg6A12 ARG 106 HG3 -0.01 -0.18 -0.25 -0.04 1.67 1.19 2hg6A12 ARG 106 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2hg6A12 ARG 106 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18