============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 7.311 9.078 12.781 -99.200 -91.000 PHE 68 1.000 19.589 7.418 31.502 -99.200 -91.000 TYR 90 0.840 14.609 7.217 10.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng6A1 MET 1 HA 0.01 -0.13 0.22 -0.75 4.52 3.86 1ng6A1 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 1ng6A1 MET 1 HB3 0.01 0.02 0.02 -0.04 2.03 2.04 1ng6A1 MET 1 HG2 0.02 0.05 -0.23 -0.04 2.63 2.43 1ng6A1 MET 1 HG3 0.01 -0.09 -0.04 -0.04 2.56 2.40 1ng6A1 MET 1 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1ng6A1 SER 2 H 0.01 0.03 0.10 -0.55 8.46 8.06 1ng6A1 SER 2 HA 0.01 0.19 0.50 -0.75 4.49 4.44 1ng6A1 SER 2 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1ng6A1 SER 2 HB3 0.01 0.12 0.14 -0.04 3.93 4.16 1ng6A1 LEU 3 H 0.02 0.17 0.19 -0.55 8.37 8.20 1ng6A1 LEU 3 HA 0.05 0.20 0.45 -0.75 4.35 4.29 1ng6A1 LEU 3 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 1ng6A1 LEU 3 HB3 0.01 -0.09 0.17 -0.04 1.64 1.69 1ng6A1 LEU 3 HG -0.02 -0.04 -0.17 -0.04 1.64 1.36 1ng6A1 LEU 3 HD13 0.04 0.03 0.07 -0.04 0.93 1.02 1ng6A1 LEU 3 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1ng6A1 LEU 4 H 0.00 0.09 -0.07 -0.55 8.37 7.84 1ng6A1 LEU 4 HA -0.02 0.12 0.45 -0.75 4.35 4.15 1ng6A1 LEU 4 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.64 1ng6A1 LEU 4 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1ng6A1 LEU 4 HG -0.01 -0.06 0.05 -0.04 1.64 1.57 1ng6A1 LEU 4 HD13 -0.01 0.02 0.02 -0.04 0.93 0.93 1ng6A1 LEU 4 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1ng6A1 GLU 5 H 0.00 0.04 -0.32 -0.55 8.60 7.78 1ng6A1 GLU 5 HA -0.00 0.07 0.42 -0.75 4.29 4.02 1ng6A1 GLU 5 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 1ng6A1 GLU 5 HB3 0.00 0.06 0.01 -0.04 1.99 2.03 1ng6A1 GLU 5 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1ng6A1 GLU 5 HG3 0.00 -0.10 0.04 -0.04 2.34 2.24 1ng6A1 ARG 6 H 0.02 0.49 -0.31 -0.55 8.46 8.11 1ng6A1 ARG 6 HA 0.03 0.03 0.39 -0.75 4.34 4.05 1ng6A1 ARG 6 HB2 0.06 0.11 0.02 -0.04 1.90 2.05 1ng6A1 ARG 6 HB3 0.08 0.12 0.18 -0.04 1.80 2.15 1ng6A1 ARG 6 HG2 0.26 -0.05 -0.21 -0.04 1.67 1.64 1ng6A1 ARG 6 HG3 0.09 -0.03 0.00 -0.04 1.67 1.69 1ng6A1 ARG 6 HD2 0.09 0.04 -0.03 -0.04 3.22 3.28 1ng6A1 ARG 6 HD3 0.24 -0.02 0.00 -0.04 3.22 3.40 1ng6A1 LEU 7 H 0.00 0.57 -0.04 -0.55 8.37 8.36 1ng6A1 LEU 7 HA -0.02 0.03 0.43 -0.75 4.35 4.04 1ng6A1 LEU 7 HB2 -0.05 0.03 0.17 -0.04 1.64 1.75 1ng6A1 LEU 7 HB3 -0.08 -0.00 0.02 -0.04 1.64 1.54 1ng6A1 LEU 7 HG -0.13 0.15 0.09 -0.04 1.64 1.71 1ng6A1 LEU 7 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.65 1ng6A1 LEU 7 HD23 -0.53 0.01 0.03 -0.04 0.89 0.36 1ng6A1 ASN 8 H -0.01 0.58 -0.17 -0.55 8.53 8.38 1ng6A1 ASN 8 HA -0.01 0.01 0.43 -0.75 4.76 4.43 1ng6A1 ASN 8 HB2 -0.01 0.09 0.17 -0.04 2.88 3.10 1ng6A1 ASN 8 HB3 -0.01 -0.03 -0.00 -0.04 2.79 2.71 1ng6A1 ASN 8 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1ng6A1 ASN 8 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 1ng6A1 GLN 9 H -0.01 0.54 -0.20 -0.55 8.47 8.26 1ng6A1 GLN 9 HA -0.03 0.00 0.44 -0.75 4.36 4.02 1ng6A1 GLN 9 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 1ng6A1 GLN 9 HB3 -0.01 0.14 0.17 -0.04 2.02 2.28 1ng6A1 GLN 9 HG2 -0.05 -0.04 -0.15 -0.04 2.40 2.12 1ng6A1 GLN 9 HG3 -0.03 -0.04 0.05 -0.04 2.39 2.33 1ng6A1 GLN 9 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1ng6A1 GLN 9 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1ng6A1 ASP 10 H -0.02 0.60 -0.13 -0.55 8.40 8.31 1ng6A1 ASP 10 HA -0.30 -0.00 0.47 -0.75 4.63 4.04 1ng6A1 ASP 10 HB2 0.07 0.09 0.13 -0.04 2.71 2.96 1ng6A1 ASP 10 HB3 -0.10 -0.07 0.01 -0.04 2.70 2.50 1ng6A1 MET 11 H -0.02 0.60 -0.21 -0.55 8.47 8.30 1ng6A1 MET 11 HA 0.08 -0.03 0.38 -0.75 4.52 4.20 1ng6A1 MET 11 HB2 -0.00 0.20 0.21 -0.04 2.15 2.52 1ng6A1 MET 11 HB3 0.02 -0.05 -0.02 -0.04 2.03 1.94 1ng6A1 MET 11 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 1ng6A1 MET 11 HG3 0.01 0.18 -0.04 -0.04 2.56 2.67 1ng6A1 MET 11 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1ng6A1 LYS 12 H -0.03 0.48 -0.21 -0.55 8.42 8.10 1ng6A1 LYS 12 HA -0.01 0.01 0.43 -0.75 4.32 4.00 1ng6A1 LYS 12 HB2 -0.04 0.19 0.18 -0.04 1.87 2.17 1ng6A1 LYS 12 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 1ng6A1 LYS 12 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 1ng6A1 LYS 12 HG3 -0.01 0.13 0.07 -0.04 1.46 1.61 1ng6A1 LYS 12 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1ng6A1 LYS 12 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1ng6A1 LYS 12 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1ng6A1 LYS 12 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1ng6A1 LEU 13 H -0.14 0.48 -0.10 -0.55 8.37 8.06 1ng6A1 LEU 13 HA -0.07 0.02 0.44 -0.75 4.35 3.99 1ng6A1 LEU 13 HB2 -0.18 0.05 0.12 -0.04 1.64 1.60 1ng6A1 LEU 13 HB3 -0.49 0.08 0.19 -0.04 1.64 1.38 1ng6A1 LEU 13 HG -0.17 -0.04 -0.19 -0.04 1.64 1.20 1ng6A1 LEU 13 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1ng6A1 LEU 13 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.62 1ng6A1 TYR 14 H -0.18 0.77 -0.10 -0.55 8.29 8.23 1ng6A1 TYR 14 HA 0.02 0.01 0.47 -0.75 4.56 4.31 1ng6A1 TYR 14 HB2 0.02 0.12 0.05 -0.04 3.06 3.21 1ng6A1 TYR 14 HB3 0.02 -0.02 0.08 -0.04 2.98 3.02 1ng6A1 TYR 14 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.95 1ng6A1 TYR 14 HE2 0.09 0.02 -0.06 -0.04 6.85 6.85 1ng6A1 MET 15 H 0.06 0.43 -0.32 -0.55 8.47 8.09 1ng6A1 MET 15 HA 0.06 -0.01 0.49 -0.75 4.52 4.31 1ng6A1 MET 15 HB2 0.02 0.13 0.20 -0.04 2.15 2.46 1ng6A1 MET 15 HB3 0.03 -0.05 0.02 -0.04 2.03 1.98 1ng6A1 MET 15 HG2 0.04 -0.09 0.01 -0.04 2.63 2.55 1ng6A1 MET 15 HG3 0.05 0.28 0.07 -0.04 2.56 2.93 1ng6A1 MET 15 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1ng6A1 LYS 16 H 0.02 0.52 -0.09 -0.55 8.42 8.32 1ng6A1 LYS 16 HA 0.02 0.04 0.46 -0.75 4.32 4.09 1ng6A1 LYS 16 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 1ng6A1 LYS 16 HB3 0.01 0.09 0.21 -0.04 1.79 2.05 1ng6A1 LYS 16 HG2 0.01 0.00 -0.17 -0.04 1.46 1.26 1ng6A1 LYS 16 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1ng6A1 LYS 16 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 1ng6A1 LYS 16 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1ng6A1 LYS 16 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ng6A1 LYS 16 HE3 -0.01 0.06 0.02 -0.04 2.99 3.03 1ng6A1 ASN 17 H 0.06 0.64 0.01 -0.55 8.53 8.70 1ng6A1 ASN 17 HA 0.04 0.13 0.60 -0.75 4.76 4.78 1ng6A1 ASN 17 HB2 0.13 0.01 0.05 -0.04 2.88 3.03 1ng6A1 ASN 17 HB3 0.07 -0.04 0.12 -0.04 2.79 2.90 1ng6A1 ASN 17 HD21 0.02 -0.04 0.00 -0.04 7.03 6.98 1ng6A1 ASN 17 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 1ng6A1 ARG 18 H 0.06 0.21 -0.91 -0.55 8.46 7.26 1ng6A1 ARG 18 HA 0.04 0.07 0.27 -0.75 4.34 3.96 1ng6A1 ARG 18 HB2 0.02 0.12 -0.01 -0.04 1.90 1.99 1ng6A1 ARG 18 HB3 0.02 -0.11 0.16 -0.04 1.80 1.83 1ng6A1 ARG 18 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1ng6A1 ARG 18 HG3 0.03 0.14 -0.30 -0.04 1.67 1.49 1ng6A1 ARG 18 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 1ng6A1 ARG 18 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 1ng6A1 GLU 19 H 0.09 0.62 -0.05 -0.55 8.60 8.73 1ng6A1 GLU 19 HA -0.02 0.16 0.80 -0.75 4.29 4.47 1ng6A1 GLU 19 HB2 -0.04 -0.04 0.20 -0.04 2.09 2.17 1ng6A1 GLU 19 HB3 -0.22 -0.13 0.12 -0.04 1.99 1.72 1ng6A1 GLU 19 HG2 0.11 0.11 -0.28 -0.04 2.34 2.23 1ng6A1 GLU 19 HG3 0.14 -0.01 -0.04 -0.04 2.34 2.39 1ng6A1 LYS 20 H -0.01 0.36 -0.11 -0.55 8.42 8.11 1ng6A1 LYS 20 HA 0.00 0.09 0.33 -0.75 4.32 3.99 1ng6A1 LYS 20 HB2 -0.00 0.10 0.07 -0.04 1.87 2.00 1ng6A1 LYS 20 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.81 1ng6A1 LYS 20 HG2 -0.01 -0.03 -0.20 -0.04 1.46 1.19 1ng6A1 LYS 20 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 1ng6A1 LYS 20 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.69 1ng6A1 LYS 20 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1ng6A1 LYS 20 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1ng6A1 LYS 20 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1ng6A1 ASP 21 H -0.04 0.15 -0.08 -0.55 8.40 7.89 1ng6A1 ASP 21 HA -0.03 0.08 0.38 -0.75 4.63 4.31 1ng6A1 ASP 21 HB2 -0.06 0.01 0.02 -0.04 2.71 2.63 1ng6A1 ASP 21 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.64 1ng6A1 LYS 22 H -0.16 0.10 -0.31 -0.55 8.42 7.50 1ng6A1 LYS 22 HA -0.15 0.06 0.42 -0.75 4.32 3.90 1ng6A1 LYS 22 HB2 -0.75 0.12 0.10 -0.04 1.87 1.30 1ng6A1 LYS 22 HB3 -1.14 0.03 -0.01 -0.04 1.79 0.63 1ng6A1 LYS 22 HG2 -0.27 0.03 0.00 -0.04 1.46 1.18 1ng6A1 LYS 22 HG3 -0.27 -0.09 0.01 -0.04 1.46 1.07 1ng6A1 LYS 22 HD2 -0.57 0.01 0.01 -0.04 1.69 1.09 1ng6A1 LYS 22 HD3 -0.79 0.03 -0.01 -0.04 1.68 0.87 1ng6A1 LYS 22 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 1ng6A1 LYS 22 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.85 1ng6A1 LEU 23 H -0.06 0.56 -0.11 -0.55 8.37 8.21 1ng6A1 LEU 23 HA 0.16 0.02 0.37 -0.75 4.35 4.14 1ng6A1 LEU 23 HB2 0.11 0.04 -0.04 -0.04 1.64 1.71 1ng6A1 LEU 23 HB3 0.03 0.09 0.11 -0.04 1.64 1.83 1ng6A1 LEU 23 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 1ng6A1 LEU 23 HD13 0.09 0.01 0.05 -0.04 0.93 1.03 1ng6A1 LEU 23 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 1ng6A1 THR 24 H -0.00 0.55 -0.15 -0.55 8.28 8.13 1ng6A1 THR 24 HA 0.01 0.01 0.37 -0.75 4.39 4.03 1ng6A1 THR 24 HB -0.01 0.08 0.13 -0.04 4.32 4.49 1ng6A1 THR 24 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.08 1ng6A1 VAL 25 H -0.01 0.47 -0.12 -0.55 8.24 8.04 1ng6A1 VAL 25 HA 0.00 -0.01 0.40 -0.75 4.13 3.77 1ng6A1 VAL 25 HB 0.01 0.11 0.15 -0.04 2.12 2.36 1ng6A1 VAL 25 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1ng6A1 VAL 25 HG23 0.00 0.05 0.12 -0.04 0.95 1.08 1ng6A1 VAL 26 H 0.03 0.61 -0.14 -0.55 8.24 8.19 1ng6A1 VAL 26 HA -0.11 -0.01 0.36 -0.75 4.13 3.62 1ng6A1 VAL 26 HB 0.11 0.10 0.13 -0.04 2.12 2.41 1ng6A1 VAL 26 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1ng6A1 VAL 26 HG23 0.21 0.04 -0.00 -0.04 0.95 1.16 1ng6A1 ARG 27 H 0.01 0.65 -0.07 -0.55 8.46 8.50 1ng6A1 ARG 27 HA -0.01 0.02 0.54 -0.75 4.34 4.13 1ng6A1 ARG 27 HB2 0.00 -0.06 0.08 -0.04 1.90 1.88 1ng6A1 ARG 27 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 1ng6A1 ARG 27 HG2 0.01 0.22 0.18 -0.04 1.67 2.04 1ng6A1 ARG 27 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.52 1ng6A1 ARG 27 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1ng6A1 ARG 27 HD3 0.02 0.01 -0.06 -0.04 3.22 3.14 1ng6A1 MET 28 H -0.01 0.57 -0.17 -0.55 8.47 8.31 1ng6A1 MET 28 HA -0.01 0.01 0.48 -0.75 4.52 4.25 1ng6A1 MET 28 HB2 -0.01 0.13 0.21 -0.04 2.15 2.44 1ng6A1 MET 28 HB3 -0.00 -0.08 0.02 -0.04 2.03 1.93 1ng6A1 MET 28 HG2 0.00 0.19 0.10 -0.04 2.63 2.88 1ng6A1 MET 28 HG3 0.00 -0.07 -0.05 -0.04 2.56 2.41 1ng6A1 MET 28 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1ng6A1 VAL 29 H -0.04 0.68 -0.02 -0.55 8.24 8.31 1ng6A1 VAL 29 HA -0.03 -0.00 0.44 -0.75 4.13 3.78 1ng6A1 VAL 29 HB -0.13 0.13 0.14 -0.04 2.12 2.22 1ng6A1 VAL 29 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.70 1ng6A1 VAL 29 HG23 -0.05 0.04 0.04 -0.04 0.95 0.95 1ng6A1 LYS 30 H -0.06 0.58 -0.15 -0.55 8.42 8.24 1ng6A1 LYS 30 HA -0.05 -0.04 0.41 -0.75 4.32 3.89 1ng6A1 LYS 30 HB2 -0.05 0.05 0.12 -0.04 1.87 1.95 1ng6A1 LYS 30 HB3 -0.03 0.13 0.18 -0.04 1.79 2.03 1ng6A1 LYS 30 HG2 -0.02 -0.01 -0.24 -0.04 1.46 1.14 1ng6A1 LYS 30 HG3 -0.03 -0.09 0.04 -0.04 1.46 1.35 1ng6A1 LYS 30 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1ng6A1 LYS 30 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1ng6A1 LYS 30 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1ng6A1 LYS 30 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1ng6A1 ALA 31 H -0.02 0.61 -0.21 -0.55 8.40 8.23 1ng6A1 ALA 31 HA -0.01 -0.02 0.41 -0.75 4.34 3.97 1ng6A1 ALA 31 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1ng6A1 SER 32 H -0.02 0.51 -0.21 -0.55 8.46 8.19 1ng6A1 SER 32 HA -0.01 0.01 0.44 -0.75 4.49 4.17 1ng6A1 SER 32 HB2 -0.02 0.15 0.18 -0.04 3.95 4.22 1ng6A1 SER 32 HB3 -0.01 -0.08 0.01 -0.04 3.93 3.82 1ng6A1 LEU 33 H -0.02 0.55 -0.16 -0.55 8.37 8.20 1ng6A1 LEU 33 HA -0.01 -0.01 0.49 -0.75 4.35 4.06 1ng6A1 LEU 33 HB2 -0.02 0.19 0.21 -0.04 1.64 1.97 1ng6A1 LEU 33 HB3 -0.01 -0.11 0.05 -0.04 1.64 1.52 1ng6A1 LEU 33 HG -0.03 0.15 0.05 -0.04 1.64 1.77 1ng6A1 LEU 33 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1ng6A1 LEU 33 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 1ng6A1 GLN 34 H -0.01 0.56 -0.09 -0.55 8.47 8.39 1ng6A1 GLN 34 HA -0.01 0.03 0.47 -0.75 4.36 4.10 1ng6A1 GLN 34 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 1ng6A1 GLN 34 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1ng6A1 GLN 34 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 1ng6A1 GLN 34 HG3 -0.01 0.22 0.07 -0.04 2.39 2.63 1ng6A1 GLN 34 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1ng6A1 GLN 34 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1ng6A1 ASN 35 H -0.01 0.66 -0.08 -0.55 8.53 8.56 1ng6A1 ASN 35 HA -0.00 0.03 0.46 -0.75 4.76 4.49 1ng6A1 ASN 35 HB2 -0.00 0.07 0.15 -0.04 2.88 3.05 1ng6A1 ASN 35 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.73 1ng6A1 ASN 35 HD21 -0.00 -0.06 -0.08 -0.04 7.03 6.85 1ng6A1 ASN 35 HD22 -0.00 -0.05 -0.11 -0.04 7.74 7.54 1ng6A1 GLU 36 H -0.01 0.48 -0.25 -0.55 8.60 8.28 1ng6A1 GLU 36 HA -0.00 0.03 0.46 -0.75 4.29 4.03 1ng6A1 GLU 36 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 1ng6A1 GLU 36 HB3 -0.00 0.10 0.14 -0.04 1.99 2.18 1ng6A1 GLU 36 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1ng6A1 GLU 36 HG3 -0.00 -0.02 -0.16 -0.04 2.34 2.11 1ng6A1 ALA 37 H -0.00 0.39 -0.24 -0.55 8.40 8.00 1ng6A1 ALA 37 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1ng6A1 ALA 37 HB3 -0.00 0.07 -0.07 -0.04 1.41 1.37 1ng6A1 ILE 38 H -0.00 0.42 -0.23 -0.55 8.25 7.89 1ng6A1 ILE 38 HA -0.00 0.03 0.45 -0.75 4.18 3.90 1ng6A1 ILE 38 HB -0.00 0.07 0.19 -0.04 1.89 2.11 1ng6A1 ILE 38 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.43 1ng6A1 ILE 38 HG13 -0.00 0.24 0.08 -0.04 1.21 1.49 1ng6A1 ILE 38 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1ng6A1 ILE 38 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 1ng6A1 LYS 39 H -0.00 0.55 -0.15 -0.55 8.42 8.26 1ng6A1 LYS 39 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1ng6A1 LYS 39 HB2 -0.00 0.03 0.16 -0.04 1.87 2.01 1ng6A1 LYS 39 HB3 -0.00 0.16 0.19 -0.04 1.79 2.09 1ng6A1 LYS 39 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.26 1ng6A1 LYS 39 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 1ng6A1 LYS 39 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1ng6A1 LYS 39 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1ng6A1 LYS 39 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ng6A1 LYS 39 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1ng6A1 LEU 40 H -0.00 0.39 -0.30 -0.55 8.37 7.91 1ng6A1 LEU 40 HA -0.00 0.06 0.53 -0.75 4.35 4.19 1ng6A1 LEU 40 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 1ng6A1 LEU 40 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 1ng6A1 LEU 40 HG -0.00 0.15 0.04 -0.04 1.64 1.79 1ng6A1 LEU 40 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 1ng6A1 LEU 40 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1ng6A1 LYS 41 H -0.00 0.36 -0.73 -0.55 8.42 7.49 1ng6A1 LYS 41 HA -0.00 0.02 0.36 -0.75 4.32 3.95 1ng6A1 LYS 41 HB2 -0.00 0.07 -0.08 -0.04 1.87 1.81 1ng6A1 LYS 41 HB3 -0.00 -0.10 0.19 -0.04 1.79 1.83 1ng6A1 LYS 41 HG2 -0.00 0.15 -0.11 -0.04 1.46 1.46 1ng6A1 LYS 41 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1ng6A1 LYS 41 HD2 -0.00 -0.11 0.04 -0.04 1.69 1.58 1ng6A1 LYS 41 HD3 -0.00 0.19 0.13 -0.04 1.68 1.96 1ng6A1 LYS 41 HE2 -0.00 0.08 0.03 -0.04 2.99 3.06 1ng6A1 LYS 41 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 1ng6A1 LYS 42 H -0.00 0.61 0.02 -0.55 8.42 8.49 1ng6A1 LYS 42 HA -0.00 0.09 0.62 -0.75 4.32 4.27 1ng6A1 LYS 42 HB2 -0.00 -0.16 0.13 -0.04 1.87 1.80 1ng6A1 LYS 42 HB3 -0.00 0.17 -0.08 -0.04 1.79 1.83 1ng6A1 LYS 42 HG2 -0.00 0.03 -0.19 -0.04 1.46 1.26 1ng6A1 LYS 42 HG3 -0.00 0.04 -0.14 -0.04 1.46 1.32 1ng6A1 LYS 42 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.61 1ng6A1 LYS 42 HD3 -0.00 0.07 -0.03 -0.04 1.68 1.67 1ng6A1 LYS 42 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1ng6A1 LYS 42 HE3 -0.00 0.09 0.06 -0.04 2.99 3.10 1ng6A1 ASP 43 H -0.00 0.12 0.13 -0.55 8.40 8.10 1ng6A1 ASP 43 HA -0.00 0.09 0.38 -0.75 4.63 4.34 1ng6A1 ASP 43 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1ng6A1 ASP 43 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1ng6A1 SER 44 H -0.00 0.18 -0.05 -0.55 8.46 8.04 1ng6A1 SER 44 HA -0.00 0.16 0.54 -0.75 4.49 4.44 1ng6A1 SER 44 HB2 -0.00 -0.09 0.16 -0.04 3.95 3.98 1ng6A1 SER 44 HB3 -0.00 0.10 -0.08 -0.04 3.93 3.91 1ng6A1 LEU 45 H -0.00 0.12 0.14 -0.55 8.37 8.07 1ng6A1 LEU 45 HA 0.00 0.22 0.88 -0.75 4.35 4.70 1ng6A1 LEU 45 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.59 1ng6A1 LEU 45 HB3 0.00 -0.09 0.07 -0.04 1.64 1.58 1ng6A1 LEU 45 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 1ng6A1 LEU 45 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1ng6A1 LEU 45 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.63 1ng6A1 THR 46 H 0.00 0.12 0.18 -0.55 8.28 8.03 1ng6A1 THR 46 HA 0.00 0.20 0.57 -0.75 4.39 4.40 1ng6A1 THR 46 HB 0.00 0.03 0.18 -0.04 4.32 4.49 1ng6A1 THR 46 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 1ng6A1 GLU 47 H 0.00 0.24 0.19 -0.55 8.60 8.49 1ng6A1 GLU 47 HA 0.01 0.10 0.44 -0.75 4.29 4.08 1ng6A1 GLU 47 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1ng6A1 GLU 47 HB3 0.01 0.09 0.12 -0.04 1.99 2.16 1ng6A1 GLU 47 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1ng6A1 GLU 47 HG3 0.01 -0.02 0.15 -0.04 2.34 2.43 1ng6A1 ASP 48 H 0.01 0.08 -0.15 -0.55 8.40 7.79 1ng6A1 ASP 48 HA 0.01 0.17 0.49 -0.75 4.63 4.54 1ng6A1 ASP 48 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1ng6A1 ASP 48 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1ng6A1 GLU 49 H 0.00 0.06 -0.27 -0.55 8.60 7.84 1ng6A1 GLU 49 HA 0.00 0.09 0.47 -0.75 4.29 4.09 1ng6A1 GLU 49 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1ng6A1 GLU 49 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 1ng6A1 GLU 49 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 1ng6A1 GLU 49 HG3 0.00 -0.09 0.07 -0.04 2.34 2.28 1ng6A1 GLU 50 H 0.00 0.37 -0.32 -0.55 8.60 8.10 1ng6A1 GLU 50 HA 0.00 0.04 0.44 -0.75 4.29 4.02 1ng6A1 GLU 50 HB2 0.01 0.19 0.15 -0.04 2.09 2.39 1ng6A1 GLU 50 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1ng6A1 GLU 50 HG2 0.00 -0.04 0.01 -0.04 2.34 2.26 1ng6A1 GLU 50 HG3 0.00 0.28 -0.08 -0.04 2.34 2.50 1ng6A1 LEU 51 H 0.01 0.38 -0.19 -0.55 8.37 8.03 1ng6A1 LEU 51 HA 0.02 0.09 0.44 -0.75 4.35 4.14 1ng6A1 LEU 51 HB2 0.01 0.12 0.19 -0.04 1.64 1.91 1ng6A1 LEU 51 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 1ng6A1 LEU 51 HG 0.01 0.16 0.11 -0.04 1.64 1.88 1ng6A1 LEU 51 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.78 1ng6A1 LEU 51 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1ng6A1 THR 52 H 0.01 0.41 -0.28 -0.55 8.28 7.86 1ng6A1 THR 52 HA 0.01 -0.04 0.46 -0.75 4.39 4.06 1ng6A1 THR 52 HB 0.00 0.18 0.16 -0.04 4.32 4.62 1ng6A1 THR 52 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.13 1ng6A1 VAL 53 H 0.00 0.45 -0.15 -0.55 8.24 7.99 1ng6A1 VAL 53 HA -0.00 0.01 0.46 -0.75 4.13 3.84 1ng6A1 VAL 53 HB -0.00 0.13 0.19 -0.04 2.12 2.40 1ng6A1 VAL 53 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1ng6A1 VAL 53 HG23 -0.00 0.06 0.06 -0.04 0.95 1.03 1ng6A1 LEU 54 H 0.01 0.65 -0.03 -0.55 8.37 8.45 1ng6A1 LEU 54 HA 0.01 0.00 0.39 -0.75 4.35 4.00 1ng6A1 LEU 54 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 1ng6A1 LEU 54 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 1ng6A1 LEU 54 HG 0.01 0.08 0.04 -0.04 1.64 1.73 1ng6A1 LEU 54 HD13 0.05 0.01 -0.03 -0.04 0.93 0.91 1ng6A1 LEU 54 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1ng6A1 SER 55 H 0.01 0.62 -0.15 -0.55 8.46 8.40 1ng6A1 SER 55 HA 0.01 0.07 0.38 -0.75 4.49 4.21 1ng6A1 SER 55 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 1ng6A1 SER 55 HB3 0.01 -0.20 -0.02 -0.04 3.93 3.67 1ng6A1 ARG 56 H 0.00 0.52 -0.25 -0.55 8.46 8.18 1ng6A1 ARG 56 HA 0.00 -0.07 0.53 -0.75 4.34 4.04 1ng6A1 ARG 56 HB2 0.00 0.04 0.17 -0.04 1.90 2.06 1ng6A1 ARG 56 HB3 0.00 0.18 0.22 -0.04 1.80 2.16 1ng6A1 ARG 56 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.49 1ng6A1 ARG 56 HG3 -0.00 -0.08 0.06 -0.04 1.67 1.61 1ng6A1 ARG 56 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 1ng6A1 ARG 56 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1ng6A1 GLU 57 H 0.00 0.65 -0.03 -0.55 8.60 8.67 1ng6A1 GLU 57 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 1ng6A1 GLU 57 HB2 0.01 0.18 0.17 -0.04 2.09 2.41 1ng6A1 GLU 57 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 1ng6A1 GLU 57 HG2 -0.00 0.16 0.05 -0.04 2.34 2.50 1ng6A1 GLU 57 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 1ng6A1 LEU 58 H 0.01 0.50 -0.26 -0.55 8.37 8.08 1ng6A1 LEU 58 HA 0.02 0.04 0.44 -0.75 4.35 4.09 1ng6A1 LEU 58 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1ng6A1 LEU 58 HB3 0.01 0.07 0.11 -0.04 1.64 1.80 1ng6A1 LEU 58 HG 0.01 -0.10 -0.12 -0.04 1.64 1.39 1ng6A1 LEU 58 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1ng6A1 LEU 58 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1ng6A1 LYS 59 H 0.01 0.58 -0.07 -0.55 8.42 8.37 1ng6A1 LYS 59 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 1ng6A1 LYS 59 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 1ng6A1 LYS 59 HB3 -0.00 0.10 0.18 -0.04 1.79 2.03 1ng6A1 LYS 59 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1ng6A1 LYS 59 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 1ng6A1 LYS 59 HD2 -0.00 -0.11 0.03 -0.04 1.69 1.56 1ng6A1 LYS 59 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1ng6A1 LYS 59 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1ng6A1 LYS 59 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1ng6A1 GLN 60 H -0.00 0.67 -0.12 -0.55 8.47 8.47 1ng6A1 GLN 60 HA -0.02 -0.01 0.38 -0.75 4.36 3.96 1ng6A1 GLN 60 HB2 0.00 0.13 0.11 -0.04 2.15 2.36 1ng6A1 GLN 60 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1ng6A1 GLN 60 HG2 -0.01 -0.09 0.05 -0.04 2.40 2.31 1ng6A1 GLN 60 HG3 -0.00 0.56 0.14 -0.04 2.39 3.05 1ng6A1 GLN 60 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1ng6A1 GLN 60 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1ng6A1 ARG 61 H 0.01 0.44 -0.33 -0.55 8.46 8.02 1ng6A1 ARG 61 HA 0.02 0.00 0.52 -0.75 4.34 4.12 1ng6A1 ARG 61 HB2 0.02 0.16 0.17 -0.04 1.90 2.21 1ng6A1 ARG 61 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 1ng6A1 ARG 61 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 1ng6A1 ARG 61 HG3 0.02 0.12 0.06 -0.04 1.67 1.84 1ng6A1 ARG 61 HD2 0.02 0.06 -0.07 -0.04 3.22 3.19 1ng6A1 ARG 61 HD3 0.03 -0.06 -0.09 -0.04 3.22 3.05 1ng6A1 LYS 62 H 0.00 0.58 -0.00 -0.55 8.42 8.45 1ng6A1 LYS 62 HA 0.01 0.00 0.44 -0.75 4.32 4.02 1ng6A1 LYS 62 HB2 -0.00 0.06 0.20 -0.04 1.87 2.09 1ng6A1 LYS 62 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 1ng6A1 LYS 62 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1ng6A1 LYS 62 HG3 0.01 0.20 0.06 -0.04 1.46 1.69 1ng6A1 LYS 62 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1ng6A1 LYS 62 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1ng6A1 LYS 62 HE2 0.01 0.04 -0.43 -0.04 2.99 2.57 1ng6A1 LYS 62 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1ng6A1 ASP 63 H -0.02 0.70 -0.16 -0.55 8.40 8.38 1ng6A1 ASP 63 HA -0.04 -0.00 0.43 -0.75 4.63 4.27 1ng6A1 ASP 63 HB2 -0.04 0.16 0.15 -0.04 2.71 2.94 1ng6A1 ASP 63 HB3 -0.05 -0.05 0.02 -0.04 2.70 2.57 1ng6A1 SER 64 H -0.06 0.49 -0.16 -0.55 8.46 8.19 1ng6A1 SER 64 HA -0.31 0.00 0.44 -0.75 4.49 3.87 1ng6A1 SER 64 HB2 -0.01 0.10 0.20 -0.04 3.95 4.20 1ng6A1 SER 64 HB3 -0.16 -0.08 0.01 -0.04 3.93 3.67 1ng6A1 LEU 65 H -0.00 0.64 -0.12 -0.55 8.37 8.35 1ng6A1 LEU 65 HA 0.17 -0.02 0.42 -0.75 4.35 4.16 1ng6A1 LEU 65 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 1ng6A1 LEU 65 HB3 0.03 0.11 0.13 -0.04 1.64 1.86 1ng6A1 LEU 65 HG 0.08 -0.04 0.11 -0.04 1.64 1.75 1ng6A1 LEU 65 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1ng6A1 LEU 65 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 1ng6A1 GLN 66 H -0.02 0.49 -0.17 -0.55 8.47 8.23 1ng6A1 GLN 66 HA 0.01 0.01 0.44 -0.75 4.36 4.06 1ng6A1 GLN 66 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 1ng6A1 GLN 66 HB3 -0.04 0.15 0.17 -0.04 2.02 2.27 1ng6A1 GLN 66 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.34 1ng6A1 GLN 66 HG3 -0.02 -0.01 -0.17 -0.04 2.39 2.15 1ng6A1 GLN 66 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1ng6A1 GLN 66 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1ng6A1 GLU 67 H -0.13 0.51 -0.14 -0.55 8.60 8.30 1ng6A1 GLU 67 HA -0.07 0.03 0.46 -0.75 4.29 3.96 1ng6A1 GLU 67 HB2 -0.40 0.08 0.15 -0.04 2.09 1.89 1ng6A1 GLU 67 HB3 -0.20 -0.04 0.05 -0.04 1.99 1.76 1ng6A1 GLU 67 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.18 1ng6A1 GLU 67 HG3 -0.12 0.36 0.14 -0.04 2.34 2.68 1ng6A1 PHE 68 H -0.13 0.67 -0.12 -0.55 8.34 8.21 1ng6A1 PHE 68 HA -0.00 0.03 0.49 -0.75 4.62 4.39 1ng6A1 PHE 68 HB2 -0.00 0.12 0.06 -0.04 3.15 3.29 1ng6A1 PHE 68 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.97 1ng6A1 PHE 68 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.12 1ng6A1 PHE 68 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 1ng6A1 PHE 68 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1ng6A1 SER 69 H 0.09 0.50 -0.27 -0.55 8.46 8.23 1ng6A1 SER 69 HA 0.06 -0.05 0.42 -0.75 4.49 4.17 1ng6A1 SER 69 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1ng6A1 SER 69 HB3 0.03 0.18 0.22 -0.04 3.93 4.31 1ng6A1 ASN 70 H 0.02 0.58 -0.06 -0.55 8.53 8.53 1ng6A1 ASN 70 HA 0.02 0.01 0.40 -0.75 4.76 4.43 1ng6A1 ASN 70 HB2 -0.00 0.15 0.19 -0.04 2.88 3.18 1ng6A1 ASN 70 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1ng6A1 ASN 70 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.87 1ng6A1 ASN 70 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1ng6A1 ALA 71 H 0.07 0.34 -0.36 -0.55 8.40 7.90 1ng6A1 ALA 71 HA 0.04 0.08 0.48 -0.75 4.34 4.19 1ng6A1 ALA 71 HB3 0.11 -0.02 0.11 -0.04 1.41 1.57 1ng6A1 ASN 72 H 0.05 0.40 -0.57 -0.55 8.53 7.87 1ng6A1 ASN 72 HA 0.03 0.03 0.31 -0.75 4.76 4.38 1ng6A1 ASN 72 HB2 0.02 0.22 0.12 -0.04 2.88 3.20 1ng6A1 ASN 72 HB3 0.01 -0.12 0.25 -0.04 2.79 2.89 1ng6A1 ASN 72 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1ng6A1 ASN 72 HD22 0.02 -0.08 0.07 -0.04 7.74 7.71 1ng6A1 ARG 73 H 0.07 0.55 -0.16 -0.55 8.46 8.36 1ng6A1 ARG 73 HA -0.02 0.17 0.81 -0.75 4.34 4.54 1ng6A1 ARG 73 HB2 0.02 0.06 0.18 -0.04 1.90 2.12 1ng6A1 ARG 73 HB3 -0.14 -0.21 0.16 -0.04 1.80 1.58 1ng6A1 ARG 73 HG2 0.03 0.18 -0.14 -0.04 1.67 1.70 1ng6A1 ARG 73 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 1ng6A1 ARG 73 HD2 -0.02 0.07 0.07 -0.04 3.22 3.30 1ng6A1 ARG 73 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1ng6A1 LEU 74 H -0.01 0.40 -0.14 -0.55 8.37 8.07 1ng6A1 LEU 74 HA 0.01 0.08 0.38 -0.75 4.35 4.06 1ng6A1 LEU 74 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 1ng6A1 LEU 74 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 1ng6A1 LEU 74 HG 0.00 0.10 -0.03 -0.04 1.64 1.68 1ng6A1 LEU 74 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1ng6A1 LEU 74 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1ng6A1 ASP 75 H -0.05 0.14 -0.21 -0.55 8.40 7.74 1ng6A1 ASP 75 HA -0.04 0.12 0.45 -0.75 4.63 4.39 1ng6A1 ASP 75 HB2 -0.06 0.05 0.04 -0.04 2.71 2.69 1ng6A1 ASP 75 HB3 -0.04 0.05 0.08 -0.04 2.70 2.75 1ng6A1 LEU 76 H -0.16 0.19 -0.28 -0.55 8.37 7.57 1ng6A1 LEU 76 HA -0.25 0.07 0.50 -0.75 4.35 3.91 1ng6A1 LEU 76 HB2 -0.63 0.16 0.13 -0.04 1.64 1.26 1ng6A1 LEU 76 HB3 -1.51 0.01 0.03 -0.04 1.64 0.12 1ng6A1 LEU 76 HG -0.30 -0.07 0.01 -0.04 1.64 1.23 1ng6A1 LEU 76 HD13 -0.61 0.02 0.02 -0.04 0.93 0.32 1ng6A1 LEU 76 HD23 -0.29 0.01 -0.04 -0.04 0.89 0.52 1ng6A1 VAL 77 H -0.04 0.41 -0.11 -0.55 8.24 7.94 1ng6A1 VAL 77 HA 0.13 0.04 0.43 -0.75 4.13 3.99 1ng6A1 VAL 77 HB 0.02 0.06 0.15 -0.04 2.12 2.32 1ng6A1 VAL 77 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 1ng6A1 VAL 77 HG23 0.10 0.08 -0.15 -0.04 0.95 0.94 1ng6A1 ASP 78 H -0.02 0.59 -0.22 -0.55 8.40 8.21 1ng6A1 ASP 78 HA 0.00 0.02 0.40 -0.75 4.63 4.30 1ng6A1 ASP 78 HB2 -0.03 0.12 0.16 -0.04 2.71 2.93 1ng6A1 ASP 78 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1ng6A1 LYS 79 H -0.04 0.36 -0.26 -0.55 8.42 7.92 1ng6A1 LYS 79 HA -0.02 0.02 0.44 -0.75 4.32 4.01 1ng6A1 LYS 79 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 1ng6A1 LYS 79 HB3 -0.07 0.09 0.18 -0.04 1.79 1.95 1ng6A1 LYS 79 HG2 -0.01 -0.03 -0.19 -0.04 1.46 1.18 1ng6A1 LYS 79 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1ng6A1 LYS 79 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1ng6A1 LYS 79 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.56 1ng6A1 LYS 79 HE2 -0.06 0.04 -0.01 -0.04 2.99 2.92 1ng6A1 LYS 79 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1ng6A1 VAL 80 H 0.03 0.62 -0.07 -0.55 8.24 8.27 1ng6A1 VAL 80 HA 0.05 0.01 0.46 -0.75 4.13 3.90 1ng6A1 VAL 80 HB 0.13 0.10 0.14 -0.04 2.12 2.45 1ng6A1 VAL 80 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.97 1ng6A1 VAL 80 HG23 0.25 0.03 -0.00 -0.04 0.95 1.18 1ng6A1 GLN 81 H 0.03 0.57 -0.20 -0.55 8.47 8.33 1ng6A1 GLN 81 HA 0.02 -0.00 0.41 -0.75 4.36 4.04 1ng6A1 GLN 81 HB2 0.02 0.05 0.11 -0.04 2.15 2.29 1ng6A1 GLN 81 HB3 0.01 0.13 0.16 -0.04 2.02 2.28 1ng6A1 GLN 81 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 1ng6A1 GLN 81 HG3 0.01 -0.02 -0.19 -0.04 2.39 2.15 1ng6A1 GLN 81 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1ng6A1 GLN 81 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1ng6A1 LYS 82 H 0.01 0.53 -0.20 -0.55 8.42 8.19 1ng6A1 LYS 82 HA -0.00 0.01 0.40 -0.75 4.32 3.98 1ng6A1 LYS 82 HB2 -0.01 0.16 0.14 -0.04 1.87 2.13 1ng6A1 LYS 82 HB3 -0.02 -0.09 0.04 -0.04 1.79 1.68 1ng6A1 LYS 82 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 1ng6A1 LYS 82 HG3 -0.01 0.41 0.17 -0.04 1.46 2.00 1ng6A1 LYS 82 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1ng6A1 LYS 82 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1ng6A1 LYS 82 HE2 -0.02 -0.00 -0.20 -0.04 2.99 2.73 1ng6A1 LYS 82 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ng6A1 GLU 83 H 0.01 0.39 -0.28 -0.55 8.60 8.17 1ng6A1 GLU 83 HA 0.01 0.01 0.47 -0.75 4.29 4.02 1ng6A1 GLU 83 HB2 0.03 0.18 0.19 -0.04 2.09 2.44 1ng6A1 GLU 83 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1ng6A1 GLU 83 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1ng6A1 GLU 83 HG3 0.01 0.28 0.10 -0.04 2.34 2.69 1ng6A1 LEU 84 H 0.02 0.53 -0.13 -0.55 8.37 8.25 1ng6A1 LEU 84 HA 0.03 -0.00 0.46 -0.75 4.35 4.08 1ng6A1 LEU 84 HB2 0.02 0.17 0.20 -0.04 1.64 1.98 1ng6A1 LEU 84 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1ng6A1 LEU 84 HG 0.03 0.15 0.00 -0.04 1.64 1.78 1ng6A1 LEU 84 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1ng6A1 LEU 84 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.83 1ng6A1 ASP 85 H 0.01 0.56 -0.11 -0.55 8.40 8.31 1ng6A1 ASP 85 HA 0.01 0.01 0.36 -0.75 4.63 4.26 1ng6A1 ASP 85 HB2 -0.00 0.12 0.12 -0.04 2.71 2.91 1ng6A1 ASP 85 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 1ng6A1 ILE 86 H 0.02 0.35 -0.36 -0.55 8.25 7.71 1ng6A1 ILE 86 HA 0.02 0.06 0.52 -0.75 4.18 4.02 1ng6A1 ILE 86 HB 0.02 0.09 0.19 -0.04 1.89 2.15 1ng6A1 ILE 86 HG12 -0.06 -0.06 -0.01 -0.04 1.49 1.32 1ng6A1 ILE 86 HG13 -0.02 0.11 0.03 -0.04 1.21 1.28 1ng6A1 ILE 86 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1ng6A1 ILE 86 HD13 -0.06 -0.04 -0.23 -0.04 0.88 0.51 1ng6A1 LEU 87 H 0.06 0.67 0.04 -0.55 8.37 8.59 1ng6A1 LEU 87 HA 0.25 -0.00 0.38 -0.75 4.35 4.22 1ng6A1 LEU 87 HB2 0.06 0.01 0.11 -0.04 1.64 1.77 1ng6A1 LEU 87 HB3 0.06 0.06 0.15 -0.04 1.64 1.86 1ng6A1 LEU 87 HG 0.07 0.02 -0.18 -0.04 1.64 1.51 1ng6A1 LEU 87 HD13 0.06 -0.02 0.03 -0.04 0.93 0.96 1ng6A1 LEU 87 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.72 1ng6A1 GLU 88 H 0.05 0.60 -0.19 -0.55 8.60 8.51 1ng6A1 GLU 88 HA 0.04 0.00 0.34 -0.75 4.29 3.93 1ng6A1 GLU 88 HB2 0.01 0.12 0.06 -0.04 2.09 2.25 1ng6A1 GLU 88 HB3 0.01 -0.02 0.00 -0.04 1.99 1.94 1ng6A1 GLU 88 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1ng6A1 GLU 88 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 1ng6A1 VAL 89 H 0.00 0.34 -0.57 -0.55 8.24 7.46 1ng6A1 VAL 89 HA -0.09 0.04 0.42 -0.75 4.13 3.75 1ng6A1 VAL 89 HB -0.29 0.17 0.10 -0.04 2.12 2.06 1ng6A1 VAL 89 HG13 -0.32 -0.03 -0.02 -0.04 0.97 0.56 1ng6A1 VAL 89 HG23 -0.06 0.01 0.08 -0.04 0.95 0.94 1ng6A1 TYR 90 H 0.11 0.51 -0.25 -0.55 8.29 8.11 1ng6A1 TYR 90 HA 0.02 0.11 0.70 -0.75 4.56 4.64 1ng6A1 TYR 90 HB2 0.02 0.13 0.09 -0.04 3.06 3.25 1ng6A1 TYR 90 HB3 0.02 -0.11 0.12 -0.04 2.98 2.97 1ng6A1 TYR 90 HD2 0.03 0.05 0.03 -0.04 7.15 7.21 1ng6A1 TYR 90 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.75 1ng6A1 LEU 91 H 0.05 0.37 -0.29 -0.55 8.37 7.96 1ng6A1 LEU 91 HA 0.06 0.11 0.94 -0.75 4.35 4.70 1ng6A1 LEU 91 HB2 0.05 -0.03 0.05 -0.04 1.64 1.66 1ng6A1 LEU 91 HB3 0.03 0.24 0.07 -0.04 1.64 1.94 1ng6A1 LEU 91 HG 0.08 -0.07 -0.24 -0.04 1.64 1.37 1ng6A1 LEU 91 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1ng6A1 LEU 91 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 1ng6A1 PRO 92 HA 0.01 0.03 0.45 -0.51 4.44 4.43 1ng6A1 PRO 92 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1ng6A1 PRO 92 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1ng6A1 PRO 92 HG2 0.01 0.16 -0.37 -0.04 2.03 1.79 1ng6A1 PRO 92 HG3 0.01 0.04 -0.05 -0.04 2.03 1.99 1ng6A1 PRO 92 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1ng6A1 PRO 92 HD3 0.03 0.06 0.14 -0.04 3.65 3.83 1ng6A1 GLU 93 H 0.00 0.03 0.12 -0.55 8.60 8.21 1ng6A1 GLU 93 HA 0.00 0.04 0.41 -0.75 4.29 3.98 1ng6A1 GLU 93 HB2 0.00 -0.01 0.12 -0.04 2.09 2.17 1ng6A1 GLU 93 HB3 0.00 -0.03 0.11 -0.04 1.99 2.02 1ng6A1 GLU 93 HG2 0.00 0.07 -0.29 -0.04 2.34 2.08 1ng6A1 GLU 93 HG3 0.00 -0.04 0.05 -0.04 2.34 2.32 1ng6A1 GLN 94 H 0.01 0.04 0.19 -0.55 8.47 8.15 1ng6A1 GLN 94 HA 0.01 0.20 0.66 -0.75 4.36 4.48 1ng6A1 GLN 94 HB2 0.01 -0.10 0.08 -0.04 2.15 2.10 1ng6A1 GLN 94 HB3 0.01 0.01 -0.01 -0.04 2.02 1.98 1ng6A1 GLN 94 HG2 0.01 0.06 0.05 -0.04 2.40 2.48 1ng6A1 GLN 94 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 1ng6A1 GLN 94 HE21 0.02 0.40 0.10 -0.04 6.97 7.44 1ng6A1 GLN 94 HE22 0.02 0.37 -0.11 -0.04 7.69 7.93 1ng6A1 LEU 95 H 0.01 0.78 0.35 -0.55 8.37 8.95 1ng6A1 LEU 95 HA 0.00 0.07 0.73 -0.75 4.35 4.40 1ng6A1 LEU 95 HB2 0.00 0.01 0.07 -0.04 1.64 1.67 1ng6A1 LEU 95 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.45 1ng6A1 LEU 95 HG 0.00 0.12 -0.03 -0.04 1.64 1.69 1ng6A1 LEU 95 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 1ng6A1 LEU 95 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 1ng6A1 SER 96 H 0.00 0.12 0.18 -0.55 8.46 8.22 1ng6A1 SER 96 HA 0.00 0.17 0.54 -0.75 4.49 4.45 1ng6A1 SER 96 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1ng6A1 SER 96 HB3 0.00 0.16 0.14 -0.04 3.93 4.19 1ng6A1 GLU 97 H 0.00 0.21 0.17 -0.55 8.60 8.43 1ng6A1 GLU 97 HA 0.00 0.11 0.35 -0.75 4.29 4.00 1ng6A1 GLU 97 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1ng6A1 GLU 97 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1ng6A1 GLU 97 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 1ng6A1 GLU 97 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1ng6A1 GLU 98 H 0.00 0.08 -0.20 -0.55 8.60 7.93 1ng6A1 GLU 98 HA 0.00 0.12 0.43 -0.75 4.29 4.09 1ng6A1 GLU 98 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1ng6A1 GLU 98 HB3 0.00 0.08 -0.02 -0.04 1.99 2.00 1ng6A1 GLU 98 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1ng6A1 GLU 98 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1ng6A1 GLU 99 H 0.00 0.04 -0.26 -0.55 8.60 7.84 1ng6A1 GLU 99 HA 0.00 0.09 0.40 -0.75 4.29 4.02 1ng6A1 GLU 99 HB2 0.00 0.03 0.14 -0.04 2.09 2.22 1ng6A1 GLU 99 HB3 0.00 0.09 0.03 -0.04 1.99 2.07 1ng6A1 GLU 99 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1ng6A1 GLU 99 HG3 0.00 -0.12 0.07 -0.04 2.34 2.25 1ng6A1 LEU 100 H 0.00 0.52 -0.26 -0.55 8.37 8.09 1ng6A1 LEU 100 HA 0.00 0.07 0.39 -0.75 4.35 4.06 1ng6A1 LEU 100 HB2 0.00 0.04 -0.05 -0.04 1.64 1.59 1ng6A1 LEU 100 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1ng6A1 LEU 100 HG 0.00 0.01 -0.29 -0.04 1.64 1.31 1ng6A1 LEU 100 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 1ng6A1 LEU 100 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 1ng6A1 ARG 101 H 0.00 0.61 -0.12 -0.55 8.46 8.40 1ng6A1 ARG 101 HA 0.00 0.01 0.37 -0.75 4.34 3.96 1ng6A1 ARG 101 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 1ng6A1 ARG 101 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 1ng6A1 ARG 101 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1ng6A1 ARG 101 HG3 0.00 0.12 0.07 -0.04 1.67 1.82 1ng6A1 ARG 101 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 1ng6A1 ARG 101 HD3 0.00 0.02 -0.02 -0.04 3.22 3.17 1ng6A1 THR 102 H 0.00 0.46 -0.29 -0.55 8.28 7.90 1ng6A1 THR 102 HA 0.00 0.01 0.39 -0.75 4.39 4.04 1ng6A1 THR 102 HB 0.00 0.19 0.15 -0.04 4.32 4.63 1ng6A1 THR 102 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.06 1ng6A1 ILE 103 H 0.00 0.41 -0.22 -0.55 8.25 7.89 1ng6A1 ILE 103 HA 0.00 0.02 0.43 -0.75 4.18 3.87 1ng6A1 ILE 103 HB 0.00 0.09 0.12 -0.04 1.89 2.07 1ng6A1 ILE 103 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 1ng6A1 ILE 103 HG13 0.00 0.08 0.07 -0.04 1.21 1.32 1ng6A1 ILE 103 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1ng6A1 ILE 103 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1ng6A1 VAL 104 H 0.00 0.60 -0.14 -0.55 8.24 8.16 1ng6A1 VAL 104 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 1ng6A1 VAL 104 HB 0.00 0.12 0.13 -0.04 2.12 2.33 1ng6A1 VAL 104 HG13 0.00 0.01 -0.28 -0.04 0.97 0.65 1ng6A1 VAL 104 HG23 0.00 0.02 -0.09 -0.04 0.95 0.83 1ng6A1 ASN 105 H 0.00 0.62 -0.14 -0.55 8.53 8.46 1ng6A1 ASN 105 HA 0.00 0.03 0.38 -0.75 4.76 4.42 1ng6A1 ASN 105 HB2 0.00 0.11 0.15 -0.04 2.88 3.10 1ng6A1 ASN 105 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.70 1ng6A1 ASN 105 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1ng6A1 ASN 105 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.63 1ng6A1 GLU 106 H 0.00 0.56 -0.14 -0.55 8.60 8.48 1ng6A1 GLU 106 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1ng6A1 GLU 106 HB2 0.00 0.11 0.14 -0.04 2.09 2.30 1ng6A1 GLU 106 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 1ng6A1 GLU 106 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1ng6A1 GLU 106 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.27 1ng6A1 THR 107 H 0.00 0.59 -0.24 -0.55 8.28 8.08 1ng6A1 THR 107 HA 0.00 0.02 0.41 -0.75 4.39 4.07 1ng6A1 THR 107 HB 0.00 0.05 0.09 -0.04 4.32 4.42 1ng6A1 THR 107 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.02 1ng6A1 ILE 108 H 0.00 0.63 -0.06 -0.55 8.25 8.27 1ng6A1 ILE 108 HA 0.00 -0.08 0.36 -0.75 4.18 3.71 1ng6A1 ILE 108 HB 0.00 0.10 0.13 -0.04 1.89 2.08 1ng6A1 ILE 108 HG12 0.00 -0.12 -0.08 -0.04 1.49 1.25 1ng6A1 ILE 108 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 1ng6A1 ILE 108 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 1ng6A1 ILE 108 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 1ng6A1 ALA 109 H 0.00 0.57 -0.26 -0.55 8.40 8.16 1ng6A1 ALA 109 HA 0.00 0.04 0.39 -0.75 4.34 4.01 1ng6A1 ALA 109 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1ng6A1 GLU 110 H 0.00 0.56 -0.02 -0.55 8.60 8.59 1ng6A1 GLU 110 HA 0.00 0.03 0.40 -0.75 4.29 3.96 1ng6A1 GLU 110 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 1ng6A1 GLU 110 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 1ng6A1 GLU 110 HG2 0.00 0.20 0.29 -0.04 2.34 2.79 1ng6A1 GLU 110 HG3 0.00 0.01 -0.03 -0.04 2.34 2.29 1ng6A1 VAL 111 H 0.00 0.45 -0.24 -0.55 8.24 7.90 1ng6A1 VAL 111 HA 0.00 0.16 0.79 -0.75 4.13 4.32 1ng6A1 VAL 111 HB 0.00 -0.08 0.10 -0.04 2.12 2.10 1ng6A1 VAL 111 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1ng6A1 VAL 111 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 1ng6A1 GLY 112 H 0.00 0.41 -0.35 -0.55 8.43 7.94 1ng6A1 GLY 112 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 1ng6A1 GLY 112 HA3 0.00 -0.01 0.41 -0.51 4.01 3.89 1ng6A1 ALA 113 H 0.00 0.32 -0.10 -0.55 8.40 8.08 1ng6A1 ALA 113 HA 0.00 0.02 0.57 -0.75 4.34 4.17 1ng6A1 ALA 113 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1ng6A1 SER 114 H 0.00 -0.10 0.21 -0.55 8.46 8.02 1ng6A1 SER 114 HA 0.00 0.23 0.66 -0.75 4.49 4.63 1ng6A1 SER 114 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1ng6A1 SER 114 HB3 0.00 0.17 -0.15 -0.04 3.93 3.90 1ng6A1 SER 115 H 0.00 0.03 0.23 -0.55 8.46 8.18 1ng6A1 SER 115 HA -0.00 0.21 1.06 -0.75 4.49 5.00 1ng6A1 SER 115 HB2 -0.00 0.11 0.18 -0.04 3.95 4.20 1ng6A1 SER 115 HB3 -0.00 0.07 0.04 -0.04 3.93 3.99 1ng6A1 LYS 116 H -0.00 0.70 0.09 -0.55 8.42 8.66 1ng6A1 LYS 116 HA -0.00 0.09 0.39 -0.75 4.32 4.04 1ng6A1 LYS 116 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 1ng6A1 LYS 116 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1ng6A1 LYS 116 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.44 1ng6A1 LYS 116 HG3 -0.00 0.24 -0.10 -0.04 1.46 1.56 1ng6A1 LYS 116 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1ng6A1 LYS 116 HD3 -0.00 -0.10 0.01 -0.04 1.68 1.56 1ng6A1 LYS 116 HE2 -0.00 -0.10 -0.01 -0.04 2.99 2.84 1ng6A1 LYS 116 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.89 1ng6A1 ALA 117 H -0.00 0.09 -0.33 -0.55 8.40 7.61 1ng6A1 ALA 117 HA -0.00 0.10 0.44 -0.75 4.34 4.12 1ng6A1 ALA 117 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1ng6A1 ASP 118 H 0.00 0.52 -0.45 -0.55 8.40 7.92 1ng6A1 ASP 118 HA 0.00 0.16 0.71 -0.75 4.63 4.75 1ng6A1 ASP 118 HB2 0.00 0.16 0.09 -0.04 2.71 2.92 1ng6A1 ASP 118 HB3 0.00 0.01 0.14 -0.04 2.70 2.81 1ng6A1 MET 119 H 0.00 0.56 -0.33 -0.55 8.47 8.14 1ng6A1 MET 119 HA 0.00 0.05 0.31 -0.75 4.52 4.13 1ng6A1 MET 119 HB2 -0.00 0.08 0.15 -0.04 2.15 2.34 1ng6A1 MET 119 HB3 -0.00 0.02 0.12 -0.04 2.03 2.13 1ng6A1 MET 119 HG2 -0.00 0.01 -0.06 -0.04 2.63 2.54 1ng6A1 MET 119 HG3 0.00 -0.08 -0.32 -0.04 2.56 2.12 1ng6A1 MET 119 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09 1ng6A1 GLY 120 H 0.00 0.21 -0.17 -0.55 8.43 7.92 1ng6A1 GLY 120 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 1ng6A1 GLY 120 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 1ng6A1 LYS 121 H 0.00 0.17 -0.26 -0.55 8.42 7.77 1ng6A1 LYS 121 HA 0.00 0.04 0.43 -0.75 4.32 4.04 1ng6A1 LYS 121 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1ng6A1 LYS 121 HB3 0.00 0.11 0.11 -0.04 1.79 1.97 1ng6A1 LYS 121 HG2 0.00 0.02 -0.28 -0.04 1.46 1.16 1ng6A1 LYS 121 HG3 0.00 -0.04 0.03 -0.04 1.46 1.40 1ng6A1 LYS 121 HD2 0.00 0.10 0.03 -0.04 1.69 1.78 1ng6A1 LYS 121 HD3 0.00 -0.06 0.02 -0.04 1.68 1.59 1ng6A1 LYS 121 HE2 0.00 -0.11 0.01 -0.04 2.99 2.84 1ng6A1 LYS 121 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.80 1ng6A1 VAL 122 H 0.00 0.44 -0.14 -0.55 8.24 7.99 1ng6A1 VAL 122 HA 0.00 0.10 0.41 -0.75 4.13 3.88 1ng6A1 VAL 122 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1ng6A1 VAL 122 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1ng6A1 VAL 122 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1ng6A1 MET 123 H 0.00 0.75 -0.01 -0.55 8.47 8.66 1ng6A1 MET 123 HA 0.00 -0.02 0.38 -0.75 4.52 4.13 1ng6A1 MET 123 HB2 0.00 0.11 0.10 -0.04 2.15 2.32 1ng6A1 MET 123 HB3 0.00 -0.07 -0.01 -0.04 2.03 1.91 1ng6A1 MET 123 HG2 0.00 0.12 0.02 -0.04 2.63 2.73 1ng6A1 MET 123 HG3 0.00 -0.04 -0.04 -0.04 2.56 2.44 1ng6A1 MET 123 HE3 0.00 -0.02 -0.05 -0.04 2.10 1.99 1ng6A1 GLY 124 H 0.00 0.49 -0.25 -0.55 8.43 8.12 1ng6A1 GLY 124 HA2 0.00 -0.02 0.44 -0.51 4.01 3.92 1ng6A1 GLY 124 HA3 0.00 0.06 0.30 -0.51 4.01 3.87 1ng6A1 ALA 125 H 0.00 0.38 -0.26 -0.55 8.40 7.97 1ng6A1 ALA 125 HA 0.00 0.07 0.58 -0.75 4.34 4.24 1ng6A1 ALA 125 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1ng6A1 ILE 126 H 0.00 0.43 -0.12 -0.55 8.25 8.01 1ng6A1 ILE 126 HA 0.00 0.14 0.61 -0.75 4.18 4.18 1ng6A1 ILE 126 HB 0.00 0.10 0.02 -0.04 1.89 1.98 1ng6A1 ILE 126 HG12 0.00 -0.10 -0.13 -0.04 1.49 1.22 1ng6A1 ILE 126 HG13 0.00 0.05 -0.06 -0.04 1.21 1.16 1ng6A1 ILE 126 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1ng6A1 ILE 126 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.68 1ng6A1 MET 127 H 0.00 0.52 -0.08 -0.55 8.47 8.36 1ng6A1 MET 127 HA 0.00 -0.09 0.31 -0.75 4.52 3.99 1ng6A1 MET 127 HB2 0.00 0.18 0.12 -0.04 2.15 2.41 1ng6A1 MET 127 HB3 0.00 -0.10 0.00 -0.04 2.03 1.90 1ng6A1 MET 127 HG2 0.00 0.32 0.12 -0.04 2.63 3.03 1ng6A1 MET 127 HG3 0.00 -0.06 0.01 -0.04 2.56 2.48 1ng6A1 MET 127 HE3 0.00 -0.03 0.02 -0.04 2.10 2.05 1ng6A1 PRO 128 HA 0.00 0.01 0.42 -0.51 4.44 4.36 1ng6A1 PRO 128 HB2 0.00 0.10 -0.03 -0.04 2.28 2.31 1ng6A1 PRO 128 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1ng6A1 PRO 128 HG2 0.00 0.10 0.06 -0.04 2.03 2.15 1ng6A1 PRO 128 HG3 0.00 -0.06 0.04 -0.04 2.03 1.97 1ng6A1 PRO 128 HD2 0.00 0.27 -0.57 -0.04 3.68 3.34 1ng6A1 PRO 128 HD3 0.00 0.12 -0.03 -0.04 3.65 3.70 1ng6A1 LYS 129 H 0.00 0.41 -0.42 -0.55 8.42 7.85 1ng6A1 LYS 129 HA 0.00 0.11 0.61 -0.75 4.32 4.29 1ng6A1 LYS 129 HB2 0.00 0.09 0.06 -0.04 1.87 1.97 1ng6A1 LYS 129 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 1ng6A1 LYS 129 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1ng6A1 LYS 129 HG3 0.00 0.10 0.05 -0.04 1.46 1.57 1ng6A1 LYS 129 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1ng6A1 LYS 129 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 1ng6A1 LYS 129 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1ng6A1 LYS 129 HE3 0.00 0.19 0.01 -0.04 2.99 3.15 1ng6A1 VAL 130 H 0.00 0.24 -0.07 -0.55 8.24 7.86 1ng6A1 VAL 130 HA 0.00 0.30 1.03 -0.75 4.13 4.71 1ng6A1 VAL 130 HB 0.00 -0.12 -0.03 -0.04 2.12 1.93 1ng6A1 VAL 130 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 1ng6A1 VAL 130 HG23 0.00 0.03 -0.23 -0.04 0.95 0.72 1ng6A1 LYS 131 H 0.00 0.63 0.13 -0.55 8.42 8.63 1ng6A1 LYS 131 HA 0.01 -0.09 0.42 -0.75 4.32 3.90 1ng6A1 LYS 131 HB2 0.01 -0.09 0.06 -0.04 1.87 1.80 1ng6A1 LYS 131 HB3 0.00 0.03 0.14 -0.04 1.79 1.93 1ng6A1 LYS 131 HG2 0.01 0.18 0.07 -0.04 1.46 1.67 1ng6A1 LYS 131 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1ng6A1 LYS 131 HD2 0.01 -0.12 -0.02 -0.04 1.69 1.52 1ng6A1 LYS 131 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 1ng6A1 LYS 131 HE2 0.01 0.14 0.03 -0.04 2.99 3.12 1ng6A1 LYS 131 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1ng6A1 GLY 132 H 0.01 0.07 0.19 -0.55 8.43 8.16 1ng6A1 GLY 132 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1ng6A1 GLY 132 HA3 0.01 0.12 0.49 -0.51 4.01 4.13 1ng6A1 LYS 133 H 0.01 0.60 -0.45 -0.55 8.42 8.03 1ng6A1 LYS 133 HA 0.01 0.27 0.73 -0.75 4.32 4.57 1ng6A1 LYS 133 HB2 0.01 0.04 0.03 -0.04 1.87 1.90 1ng6A1 LYS 133 HB3 0.01 -0.12 0.14 -0.04 1.79 1.78 1ng6A1 LYS 133 HG2 0.01 0.12 -0.18 -0.04 1.46 1.37 1ng6A1 LYS 133 HG3 0.01 0.09 -0.29 -0.04 1.46 1.23 1ng6A1 LYS 133 HD2 0.00 0.16 0.02 -0.04 1.69 1.83 1ng6A1 LYS 133 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.55 1ng6A1 LYS 133 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.83 1ng6A1 LYS 133 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1ng6A1 ALA 134 H 0.01 0.25 0.04 -0.55 8.40 8.15 1ng6A1 ALA 134 HA 0.01 0.10 0.50 -0.75 4.34 4.20 1ng6A1 ALA 134 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 1ng6A1 ASP 135 H 0.00 0.15 0.10 -0.55 8.40 8.11 1ng6A1 ASP 135 HA 0.00 0.12 0.50 -0.75 4.63 4.50 1ng6A1 ASP 135 HB2 0.00 0.14 0.13 -0.04 2.71 2.94 1ng6A1 ASP 135 HB3 0.00 -0.07 0.15 -0.04 2.70 2.73 1ng6A1 GLY 136 H 0.00 0.21 0.19 -0.55 8.43 8.29 1ng6A1 GLY 136 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 1ng6A1 GLY 136 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1ng6A1 SER 137 H -0.00 0.08 -0.24 -0.55 8.46 7.75 1ng6A1 SER 137 HA -0.00 0.10 0.37 -0.75 4.49 4.21 1ng6A1 SER 137 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 1ng6A1 SER 137 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 1ng6A1 LEU 138 H -0.00 0.12 -0.19 -0.55 8.37 7.75 1ng6A1 LEU 138 HA -0.00 0.07 0.38 -0.75 4.35 4.05 1ng6A1 LEU 138 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 1ng6A1 LEU 138 HB3 0.00 0.09 0.07 -0.04 1.64 1.76 1ng6A1 LEU 138 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 1ng6A1 LEU 138 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1ng6A1 LEU 138 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 1ng6A1 ILE 139 H 0.00 0.42 -0.24 -0.55 8.25 7.88 1ng6A1 ILE 139 HA 0.00 0.04 0.30 -0.75 4.18 3.76 1ng6A1 ILE 139 HB 0.00 0.08 0.08 -0.04 1.89 2.01 1ng6A1 ILE 139 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 1ng6A1 ILE 139 HG13 0.00 0.06 -0.22 -0.04 1.21 1.02 1ng6A1 ILE 139 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 1ng6A1 ILE 139 HD13 0.00 -0.00 -0.24 -0.04 0.88 0.60 1ng6A1 ASN 140 H 0.00 0.55 -0.06 -0.55 8.53 8.48 1ng6A1 ASN 140 HA 0.00 0.00 0.37 -0.75 4.76 4.38 1ng6A1 ASN 140 HB2 -0.00 0.11 0.14 -0.04 2.88 3.09 1ng6A1 ASN 140 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.70 1ng6A1 ASN 140 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.93 1ng6A1 ASN 140 HD22 0.00 0.25 0.02 -0.04 7.74 7.97 1ng6A1 LYS 141 H -0.00 0.46 -0.33 -0.55 8.42 7.99 1ng6A1 LYS 141 HA -0.00 0.01 0.41 -0.75 4.32 3.98 1ng6A1 LYS 141 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1ng6A1 LYS 141 HB3 -0.00 0.07 0.21 -0.04 1.79 2.02 1ng6A1 LYS 141 HG2 -0.00 0.02 -0.31 -0.04 1.46 1.12 1ng6A1 LYS 141 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1ng6A1 LYS 141 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1ng6A1 LYS 141 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1ng6A1 LYS 141 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1ng6A1 LYS 141 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ng6A1 LEU 142 H -0.00 0.69 -0.02 -0.55 8.37 8.49 1ng6A1 LEU 142 HA -0.00 0.03 0.44 -0.75 4.35 4.07 1ng6A1 LEU 142 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 1ng6A1 LEU 142 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.54 1ng6A1 LEU 142 HG -0.00 0.12 0.04 -0.04 1.64 1.76 1ng6A1 LEU 142 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 1ng6A1 LEU 142 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1ng6A1 VAL 143 H 0.00 0.54 -0.17 -0.55 8.24 8.06 1ng6A1 VAL 143 HA 0.00 0.05 0.38 -0.75 4.13 3.81 1ng6A1 VAL 143 HB 0.00 0.05 0.11 -0.04 2.12 2.24 1ng6A1 VAL 143 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.72 1ng6A1 VAL 143 HG23 0.00 0.01 -0.06 -0.04 0.95 0.87 1ng6A1 SER 144 H -0.00 0.58 -0.08 -0.55 8.46 8.41 1ng6A1 SER 144 HA -0.00 -0.05 0.34 -0.75 4.49 4.03 1ng6A1 SER 144 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 1ng6A1 SER 144 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 1ng6A1 SER 145 H -0.00 0.45 -0.22 -0.55 8.46 8.14 1ng6A1 SER 145 HA -0.00 0.02 0.40 -0.75 4.49 4.16 1ng6A1 SER 145 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 1ng6A1 SER 145 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 1ng6A1 GLN 146 H -0.00 0.39 -0.31 -0.55 8.47 8.00 1ng6A1 GLN 146 HA -0.00 0.03 0.55 -0.75 4.36 4.19 1ng6A1 GLN 146 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 1ng6A1 GLN 146 HB3 0.00 0.06 0.02 -0.04 2.02 2.05 1ng6A1 GLN 146 HG2 0.00 -0.07 -0.06 -0.04 2.40 2.23 1ng6A1 GLN 146 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 1ng6A1 GLN 146 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.90 1ng6A1 GLN 146 HE22 -0.00 0.04 0.13 -0.04 7.69 7.82 1ng6A1 LEU 147 H -0.00 0.33 -0.39 -0.55 8.37 7.76 1ng6A1 LEU 147 HA -0.00 0.16 0.60 -0.75 4.35 4.36 1ng6A1 LEU 147 HB2 -0.00 0.10 -0.02 -0.04 1.64 1.68 1ng6A1 LEU 147 HB3 -0.00 -0.25 -0.54 -0.04 1.64 0.81 1ng6A1 LEU 147 HG 0.00 0.15 -0.20 -0.04 1.64 1.54 1ng6A1 LEU 147 HD13 0.00 -0.04 -0.25 -0.04 0.93 0.60 1ng6A1 LEU 147 HD23 0.00 0.01 -0.36 -0.04 0.89 0.50 1ng6A1 SER 148 H -0.00 0.67 0.38 -0.55 8.46 8.96 1ng6A1 SER 148 HA -0.00 0.26 0.41 -0.75 4.49 4.41 1ng6A1 SER 148 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1ng6A1 SER 148 HB3 -0.00 0.11 0.08 -0.04 3.93 4.08