============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 6 0.840 -13.084 21.156 -5.078 -99.200 -91.000 TYR 37 0.840 9.923 2.650 2.842 -99.200 -91.000 TRP 43 1.040 4.121 -0.591 1.950 -99.200 -91.000 TRP6 43 1.020 5.407 -1.968 0.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng7A10 MET 1 HA -0.01 -0.06 0.19 -0.75 4.52 3.89 1ng7A10 MET 1 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.14 1ng7A10 MET 1 HB3 -0.03 -0.02 0.12 -0.04 2.03 2.06 1ng7A10 MET 1 HG2 -0.02 -0.02 -0.22 -0.04 2.63 2.33 1ng7A10 MET 1 HG3 -0.01 0.00 -0.05 -0.04 2.56 2.46 1ng7A10 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1ng7A10 GLY 2 H 0.01 0.21 0.10 -0.55 8.43 8.20 1ng7A10 GLY 2 HA2 0.01 0.20 0.80 -0.51 4.01 4.51 1ng7A10 GLY 2 HA3 0.03 -0.06 0.27 -0.51 4.01 3.74 1ng7A10 PRO 3 HA 0.04 0.15 0.51 -0.51 4.44 4.63 1ng7A10 PRO 3 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 1ng7A10 PRO 3 HB3 0.06 0.06 0.09 -0.04 2.02 2.19 1ng7A10 PRO 3 HG2 0.20 -0.02 0.09 -0.04 2.03 2.25 1ng7A10 PRO 3 HG3 0.20 0.09 0.08 -0.04 2.03 2.36 1ng7A10 PRO 3 HD2 0.21 0.01 0.23 -0.04 3.68 4.09 1ng7A10 PRO 3 HD3 0.06 0.25 0.15 -0.04 3.65 4.08 1ng7A10 LEU 4 H 0.10 -0.02 -0.05 -0.55 8.37 7.86 1ng7A10 LEU 4 HA 0.03 0.21 0.52 -0.75 4.35 4.35 1ng7A10 LEU 4 HB2 0.02 -0.04 -0.39 -0.04 1.64 1.20 1ng7A10 LEU 4 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1ng7A10 LEU 4 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1ng7A10 LEU 4 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1ng7A10 LEU 4 HD23 0.01 0.01 0.11 -0.04 0.89 0.98 1ng7A10 GLN 5 H 0.06 0.11 -0.11 -0.55 8.47 7.98 1ng7A10 GLN 5 HA 0.06 0.01 0.28 -0.75 4.36 3.95 1ng7A10 GLN 5 HB2 0.03 -0.11 -0.53 -0.04 2.15 1.49 1ng7A10 GLN 5 HB3 0.03 0.27 0.21 -0.04 2.02 2.48 1ng7A10 GLN 5 HG2 0.03 0.05 0.07 -0.04 2.40 2.51 1ng7A10 GLN 5 HG3 0.03 -0.05 0.08 -0.04 2.39 2.40 1ng7A10 GLN 5 HE21 0.01 0.09 -0.07 -0.04 6.97 6.96 1ng7A10 GLN 5 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1ng7A10 TYR 6 H 0.15 -0.30 -0.69 -0.55 8.29 6.91 1ng7A10 TYR 6 HA -0.00 -0.02 0.21 -0.75 4.56 3.99 1ng7A10 TYR 6 HB2 -0.00 -0.07 -0.18 -0.04 3.06 2.78 1ng7A10 TYR 6 HB3 -0.00 0.14 -0.02 -0.04 2.98 3.06 1ng7A10 TYR 6 HD2 -0.00 -0.03 0.09 -0.04 7.15 7.17 1ng7A10 TYR 6 HE2 -0.00 0.02 0.04 -0.04 6.85 6.86 1ng7A10 LYS 7 H 0.05 0.04 0.13 -0.55 8.42 8.08 1ng7A10 LYS 7 HA 0.01 -0.04 0.31 -0.75 4.32 3.84 1ng7A10 LYS 7 HB2 0.05 0.32 0.01 -0.04 1.87 2.20 1ng7A10 LYS 7 HB3 0.04 -0.06 0.17 -0.04 1.79 1.90 1ng7A10 LYS 7 HG2 0.16 -0.07 0.05 -0.04 1.46 1.56 1ng7A10 LYS 7 HG3 0.17 0.03 -0.23 -0.04 1.46 1.40 1ng7A10 LYS 7 HD2 0.06 0.06 -0.03 -0.04 1.69 1.74 1ng7A10 LYS 7 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1ng7A10 LYS 7 HE2 0.07 -0.03 0.00 -0.04 2.99 2.98 1ng7A10 LYS 7 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 1ng7A10 ASP 8 H -0.20 -0.03 -0.25 -0.55 8.40 7.38 1ng7A10 ASP 8 HA -0.05 0.23 0.76 -0.75 4.63 4.82 1ng7A10 ASP 8 HB2 -0.13 -0.06 -0.13 -0.04 2.71 2.35 1ng7A10 ASP 8 HB3 -0.11 -0.06 0.07 -0.04 2.70 2.56 1ng7A10 LEU 9 H -0.03 0.38 0.07 -0.55 8.37 8.24 1ng7A10 LEU 9 HA -0.04 0.04 0.53 -0.75 4.35 4.12 1ng7A10 LEU 9 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.50 1ng7A10 LEU 9 HB3 -0.04 0.11 -0.23 -0.04 1.64 1.43 1ng7A10 LEU 9 HG -0.02 0.06 -0.05 -0.04 1.64 1.59 1ng7A10 LEU 9 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1ng7A10 LEU 9 HD23 -0.03 -0.01 -0.38 -0.04 0.89 0.44 1ng7A10 LYS 10 H -0.03 0.07 0.10 -0.55 8.42 8.01 1ng7A10 LYS 10 HA -0.02 0.00 0.34 -0.75 4.32 3.88 1ng7A10 LYS 10 HB2 -0.02 -0.07 -0.53 -0.04 1.87 1.21 1ng7A10 LYS 10 HB3 -0.01 0.14 0.26 -0.04 1.79 2.13 1ng7A10 LYS 10 HG2 -0.02 -0.03 0.16 -0.04 1.46 1.54 1ng7A10 LYS 10 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1ng7A10 LYS 10 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1ng7A10 LYS 10 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1ng7A10 LYS 10 HE2 -0.01 0.03 0.06 -0.04 2.99 3.04 1ng7A10 LYS 10 HE3 -0.02 0.01 0.05 -0.04 2.99 2.99 1ng7A10 ILE 11 H -0.01 0.12 0.18 -0.55 8.25 7.99 1ng7A10 ILE 11 HA -0.01 0.05 0.32 -0.75 4.18 3.79 1ng7A10 ILE 11 HB -0.01 0.00 0.23 -0.04 1.89 2.08 1ng7A10 ILE 11 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.34 1ng7A10 ILE 11 HG13 -0.02 0.26 -1.03 -0.04 1.21 0.39 1ng7A10 ILE 11 HG23 -0.01 -0.00 0.10 -0.04 0.93 0.98 1ng7A10 ILE 11 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1ng7A10 ASP 12 H -0.02 -0.08 -0.66 -0.55 8.40 7.10 1ng7A10 ASP 12 HA -0.01 0.19 0.92 -0.75 4.63 4.98 1ng7A10 ASP 12 HB2 -0.02 0.35 -0.19 -0.04 2.71 2.81 1ng7A10 ASP 12 HB3 -0.02 -0.27 0.09 -0.04 2.70 2.46 1ng7A10 ILE 13 H -0.02 0.03 0.01 -0.55 8.25 7.73 1ng7A10 ILE 13 HA -0.01 0.26 0.80 -0.75 4.18 4.48 1ng7A10 ILE 13 HB -0.02 -0.11 0.21 -0.04 1.89 1.94 1ng7A10 ILE 13 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.46 1ng7A10 ILE 13 HG13 -0.03 0.06 -0.13 -0.04 1.21 1.07 1ng7A10 ILE 13 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1ng7A10 ILE 13 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 1ng7A10 LYS 14 H -0.03 0.10 0.14 -0.55 8.42 8.08 1ng7A10 LYS 14 HA -0.05 -0.01 0.32 -0.75 4.32 3.82 1ng7A10 LYS 14 HB2 -0.04 -0.17 -0.44 -0.04 1.87 1.18 1ng7A10 LYS 14 HB3 -0.04 0.22 0.39 -0.04 1.79 2.31 1ng7A10 LYS 14 HG2 -0.07 0.01 0.09 -0.04 1.46 1.45 1ng7A10 LYS 14 HG3 -0.09 0.01 0.10 -0.04 1.46 1.44 1ng7A10 LYS 14 HD2 -0.04 -0.06 -0.01 -0.04 1.69 1.54 1ng7A10 LYS 14 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 1ng7A10 LYS 14 HE2 -0.08 0.01 0.01 -0.04 2.99 2.90 1ng7A10 LYS 14 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 1ng7A10 THR 15 H -0.03 0.02 -0.03 -0.55 8.28 7.70 1ng7A10 THR 15 HA -0.01 0.49 0.87 -0.75 4.39 4.99 1ng7A10 THR 15 HB 0.03 0.05 -0.19 -0.04 4.32 4.17 1ng7A10 THR 15 HG23 0.01 0.03 -0.27 -0.04 1.22 0.95 1ng7A10 SER 16 H -0.05 0.53 0.38 -0.55 8.46 8.77 1ng7A10 SER 16 HA -0.02 0.02 0.44 -0.75 4.49 4.17 1ng7A10 SER 16 HB2 0.13 -0.17 0.35 -0.04 3.95 4.21 1ng7A10 SER 16 HB3 0.03 -0.11 0.23 -0.04 3.93 4.03 1ng7A10 PRO 17 HA 0.28 -0.04 0.30 -0.51 4.44 4.47 1ng7A10 PRO 17 HB2 0.18 -0.09 0.05 -0.04 2.28 2.38 1ng7A10 PRO 17 HB3 0.32 -0.48 -0.43 -0.04 2.02 1.39 1ng7A10 PRO 17 HG2 0.08 -0.09 -0.28 -0.04 2.03 1.70 1ng7A10 PRO 17 HG3 0.11 0.00 -0.79 -0.04 2.03 1.31 1ng7A10 PRO 17 HD2 0.07 -0.03 -0.15 -0.04 3.68 3.54 1ng7A10 PRO 17 HD3 0.07 0.28 0.52 -0.04 3.65 4.47 1ng7A10 PRO 18 HA 0.05 0.08 0.38 -0.51 4.44 4.44 1ng7A10 PRO 18 HB2 0.02 0.00 0.02 -0.04 2.28 2.28 1ng7A10 PRO 18 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1ng7A10 PRO 18 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1ng7A10 PRO 18 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1ng7A10 PRO 18 HD2 0.03 -0.03 0.19 -0.04 3.68 3.83 1ng7A10 PRO 18 HD3 0.04 0.38 -0.54 -0.04 3.65 3.49 1ng7A10 PRO 19 HA 0.06 0.17 0.53 -0.51 4.44 4.69 1ng7A10 PRO 19 HB2 0.06 -0.02 0.19 -0.04 2.28 2.46 1ng7A10 PRO 19 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1ng7A10 PRO 19 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.01 1ng7A10 PRO 19 HG3 -0.07 0.10 0.05 -0.04 2.03 2.07 1ng7A10 PRO 19 HD2 0.11 -0.15 -0.35 -0.04 3.68 3.25 1ng7A10 PRO 19 HD3 0.01 0.18 0.07 -0.04 3.65 3.88 1ng7A10 GLU 20 H 0.08 0.66 -0.08 -0.55 8.60 8.72 1ng7A10 GLU 20 HA 0.12 -0.03 0.27 -0.75 4.29 3.90 1ng7A10 GLU 20 HB2 0.05 -0.18 0.21 -0.04 2.09 2.13 1ng7A10 GLU 20 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 1ng7A10 GLU 20 HG2 0.05 0.23 0.17 -0.04 2.34 2.75 1ng7A10 GLU 20 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.30 1ng7A10 CYS 21 H 0.26 1.00 0.53 -0.55 8.50 9.75 1ng7A10 CYS 21 HA 0.09 0.17 0.54 -0.75 4.58 4.62 1ng7A10 CYS 21 HB2 0.20 -0.00 -0.02 -0.04 2.97 3.10 1ng7A10 CYS 21 HB3 0.13 0.03 0.04 -0.04 2.97 3.13 1ng7A10 ILE 22 H 0.10 0.11 0.02 -0.55 8.25 7.93 1ng7A10 ILE 22 HA -0.11 0.18 0.52 -0.75 4.18 4.02 1ng7A10 ILE 22 HB -0.32 -0.11 0.15 -0.04 1.89 1.57 1ng7A10 ILE 22 HG12 -1.85 0.01 0.10 -0.04 1.49 -0.29 1ng7A10 ILE 22 HG13 -1.21 0.07 0.05 -0.04 1.21 0.09 1ng7A10 ILE 22 HG23 -0.29 0.03 -0.14 -0.04 0.93 0.49 1ng7A10 ILE 22 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 1ng7A10 ASN 23 H -0.04 0.11 -0.06 -0.55 8.53 8.00 1ng7A10 ASN 23 HA -0.04 0.05 0.35 -0.75 4.76 4.36 1ng7A10 ASN 23 HB2 -0.01 0.09 -0.06 -0.04 2.88 2.86 1ng7A10 ASN 23 HB3 -0.02 0.00 0.02 -0.04 2.79 2.76 1ng7A10 ASN 23 HD21 0.02 0.04 -0.09 -0.04 7.03 6.95 1ng7A10 ASN 23 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 1ng7A10 ASP 24 H 0.02 0.21 -0.27 -0.55 8.40 7.82 1ng7A10 ASP 24 HA 0.01 0.02 0.26 -0.75 4.63 4.16 1ng7A10 ASP 24 HB2 0.03 -0.00 0.19 -0.04 2.71 2.89 1ng7A10 ASP 24 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 1ng7A10 LEU 25 H -0.01 -0.11 -1.48 -0.55 8.37 6.22 1ng7A10 LEU 25 HA -0.01 0.09 0.55 -0.75 4.35 4.23 1ng7A10 LEU 25 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1ng7A10 LEU 25 HB3 -0.03 -0.02 0.39 -0.04 1.64 1.93 1ng7A10 LEU 25 HG -0.04 -0.05 -0.70 -0.04 1.64 0.81 1ng7A10 LEU 25 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1ng7A10 LEU 25 HD23 -0.09 -0.03 0.06 -0.04 0.89 0.79 1ng7A10 LEU 26 H -0.05 1.35 0.34 -0.55 8.37 9.46 1ng7A10 LEU 26 HA -0.04 0.00 0.45 -0.75 4.35 4.01 1ng7A10 LEU 26 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.57 1ng7A10 LEU 26 HB3 -0.07 0.09 0.01 -0.04 1.64 1.64 1ng7A10 LEU 26 HG -0.04 0.06 -0.22 -0.04 1.64 1.41 1ng7A10 LEU 26 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1ng7A10 LEU 26 HD23 -0.06 0.08 -0.14 -0.04 0.89 0.73 1ng7A10 GLN 27 H -0.02 0.73 -0.48 -0.55 8.47 8.15 1ng7A10 GLN 27 HA -0.02 -0.04 0.37 -0.75 4.36 3.92 1ng7A10 GLN 27 HB2 -0.01 0.14 -0.07 -0.04 2.15 2.17 1ng7A10 GLN 27 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1ng7A10 GLN 27 HG2 -0.02 -0.16 -0.04 -0.04 2.40 2.15 1ng7A10 GLN 27 HG3 -0.00 -0.12 -0.48 -0.04 2.39 1.74 1ng7A10 GLN 27 HE21 -0.01 -0.08 -0.10 -0.04 6.97 6.74 1ng7A10 GLN 27 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 1ng7A10 ALA 28 H -0.02 0.21 -0.75 -0.55 8.40 7.29 1ng7A10 ALA 28 HA -0.01 0.18 0.87 -0.75 4.34 4.63 1ng7A10 ALA 28 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1ng7A10 VAL 29 H -0.02 0.08 0.03 -0.55 8.24 7.78 1ng7A10 VAL 29 HA -0.02 0.25 0.89 -0.75 4.13 4.49 1ng7A10 VAL 29 HB -0.02 0.03 0.01 -0.04 2.12 2.10 1ng7A10 VAL 29 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 1ng7A10 VAL 29 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1ng7A10 ASP 30 H -0.02 0.17 -0.36 -0.55 8.40 7.64 1ng7A10 ASP 30 HA -0.02 -0.03 0.34 -0.75 4.63 4.17 1ng7A10 ASP 30 HB2 -0.02 0.12 -0.62 -0.04 2.71 2.15 1ng7A10 ASP 30 HB3 -0.02 -0.05 0.14 -0.04 2.70 2.74 1ng7A10 SER 31 H -0.03 0.13 -0.05 -0.55 8.46 7.97 1ng7A10 SER 31 HA -0.03 0.20 0.63 -0.75 4.49 4.54 1ng7A10 SER 31 HB2 -0.04 0.18 -1.02 -0.04 3.95 3.03 1ng7A10 SER 31 HB3 -0.05 -0.16 0.10 -0.04 3.93 3.77 1ng7A10 GLN 32 H -0.02 0.30 0.09 -0.55 8.47 8.29 1ng7A10 GLN 32 HA -0.03 0.02 0.39 -0.75 4.36 3.99 1ng7A10 GLN 32 HB2 -0.02 0.06 0.16 -0.04 2.15 2.31 1ng7A10 GLN 32 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.05 1ng7A10 GLN 32 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 1ng7A10 GLN 32 HG3 -0.02 -0.08 0.13 -0.04 2.39 2.38 1ng7A10 GLN 32 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 1ng7A10 GLN 32 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 1ng7A10 GLU 33 H -0.02 0.06 -0.80 -0.55 8.60 7.29 1ng7A10 GLU 33 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1ng7A10 GLU 33 HB2 -0.03 0.04 0.01 -0.04 2.09 2.07 1ng7A10 GLU 33 HB3 -0.01 0.07 0.04 -0.04 1.99 2.05 1ng7A10 GLU 33 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1ng7A10 GLU 33 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.23 1ng7A10 VAL 34 H -0.05 0.80 -0.05 -0.55 8.24 8.40 1ng7A10 VAL 34 HA -0.14 0.14 0.55 -0.75 4.13 3.92 1ng7A10 VAL 34 HB -0.09 0.15 0.20 -0.04 2.12 2.35 1ng7A10 VAL 34 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.64 1ng7A10 VAL 34 HG23 -0.20 0.02 0.03 -0.04 0.95 0.76 1ng7A10 ARG 35 H -0.05 0.23 -0.09 -0.55 8.46 8.00 1ng7A10 ARG 35 HA -0.15 -0.00 0.51 -0.75 4.34 3.94 1ng7A10 ARG 35 HB2 -0.05 -0.06 0.13 -0.04 1.90 1.88 1ng7A10 ARG 35 HB3 -0.05 0.13 0.00 -0.04 1.80 1.84 1ng7A10 ARG 35 HG2 -0.11 -0.09 0.02 -0.04 1.67 1.45 1ng7A10 ARG 35 HG3 -0.07 -0.06 -0.10 -0.04 1.67 1.39 1ng7A10 ARG 35 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.05 1ng7A10 ARG 35 HD3 -0.04 0.22 0.10 -0.04 3.22 3.46 1ng7A10 ASP 36 H -0.02 1.04 0.12 -0.55 8.40 8.99 1ng7A10 ASP 36 HA -0.02 0.02 0.30 -0.75 4.63 4.17 1ng7A10 ASP 36 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.71 1ng7A10 ASP 36 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1ng7A10 TYR 37 H 0.09 0.05 -1.07 -0.55 8.29 6.81 1ng7A10 TYR 37 HA -0.04 0.09 0.48 -0.75 4.56 4.34 1ng7A10 TYR 37 HB2 -0.05 0.03 0.16 -0.04 3.06 3.16 1ng7A10 TYR 37 HB3 -0.11 -0.01 0.33 -0.04 2.98 3.15 1ng7A10 TYR 37 HD2 -0.15 0.10 0.06 -0.04 7.15 7.12 1ng7A10 TYR 37 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1ng7A10 CYS 38 H 0.06 0.77 0.11 -0.55 8.50 8.88 1ng7A10 CYS 38 HA -0.85 0.04 0.45 -0.75 4.58 3.47 1ng7A10 CYS 38 HB2 -0.41 0.22 0.27 -0.04 2.97 3.01 1ng7A10 CYS 38 HB3 -0.35 0.07 0.30 -0.04 2.97 2.96 1ng7A10 GLU 39 H -0.15 1.09 -0.11 -0.55 8.60 8.89 1ng7A10 GLU 39 HA 0.04 -0.33 0.50 -0.75 4.29 3.74 1ng7A10 GLU 39 HB2 -0.01 0.06 0.02 -0.04 2.09 2.11 1ng7A10 GLU 39 HB3 -0.03 -0.07 -0.08 -0.04 1.99 1.78 1ng7A10 GLU 39 HG2 -0.04 -0.08 -0.21 -0.04 2.34 1.96 1ng7A10 GLU 39 HG3 -0.06 0.11 -0.16 -0.04 2.34 2.19 1ng7A10 LYS 40 H -0.17 0.16 -1.02 -0.55 8.42 6.84 1ng7A10 LYS 40 HA -0.05 0.06 0.58 -0.75 4.32 4.16 1ng7A10 LYS 40 HB2 -0.07 0.26 0.26 -0.04 1.87 2.28 1ng7A10 LYS 40 HB3 -0.25 0.06 0.31 -0.04 1.79 1.88 1ng7A10 LYS 40 HG2 -0.09 -0.03 -0.09 -0.04 1.46 1.21 1ng7A10 LYS 40 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.46 1ng7A10 LYS 40 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1ng7A10 LYS 40 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1ng7A10 LYS 40 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1ng7A10 LYS 40 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ng7A10 LYS 41 H -0.27 0.63 0.06 -0.55 8.42 8.29 1ng7A10 LYS 41 HA -0.07 -0.00 0.42 -0.75 4.32 3.91 1ng7A10 LYS 41 HB2 0.46 0.01 0.35 -0.04 1.87 2.65 1ng7A10 LYS 41 HB3 0.44 -0.04 0.05 -0.04 1.79 2.20 1ng7A10 LYS 41 HG2 -1.08 -0.05 -0.34 -0.04 1.46 -0.05 1ng7A10 LYS 41 HG3 -0.42 -0.09 -0.02 -0.04 1.46 0.89 1ng7A10 LYS 41 HD2 -0.50 -0.04 -0.12 -0.04 1.69 0.99 1ng7A10 LYS 41 HD3 -2.31 -0.10 -0.07 -0.04 1.68 -0.84 1ng7A10 LYS 41 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.87 1ng7A10 LYS 41 HE3 -0.05 0.02 0.03 -0.04 2.99 2.94 1ng7A10 GLY 42 H 0.38 0.53 0.13 -0.55 8.43 8.92 1ng7A10 GLY 42 HA2 0.12 0.08 0.10 -0.51 4.01 3.80 1ng7A10 GLY 42 HA3 0.07 0.29 0.84 -0.51 4.01 4.70 1ng7A10 TRP 43 H 0.47 0.11 0.15 -0.55 7.97 8.15 1ng7A10 TRP 43 HA -0.01 0.02 0.96 -0.75 4.62 4.84 1ng7A10 TRP 43 HB2 0.00 -0.29 0.04 -0.04 3.23 2.94 1ng7A10 TRP 43 HB3 0.00 -0.04 0.13 -0.04 3.23 3.28 1ng7A10 TRP 43 HD1 -0.06 -0.19 0.07 -0.04 7.22 6.99 1ng7A10 TRP 43 HE1 -0.07 0.06 0.03 -0.04 10.20 10.17 1ng7A10 TRP 43 HE3 0.03 -0.01 0.06 -0.04 7.59 7.62 1ng7A10 TRP 43 HZ2 0.14 0.06 0.01 -0.04 7.44 7.60 1ng7A10 TRP 43 HZ3 0.04 -0.05 0.09 -0.04 7.13 7.17 1ng7A10 TRP 43 HH2 0.07 0.04 0.01 -0.04 7.19 7.26 1ng7A10 ILE 44 H 0.21 -0.00 -0.07 -0.55 8.25 7.84 1ng7A10 ILE 44 HA 0.04 0.04 0.22 -0.75 4.18 3.73 1ng7A10 ILE 44 HB 0.08 0.24 0.23 -0.04 1.89 2.40 1ng7A10 ILE 44 HG12 0.05 0.05 -0.25 -0.04 1.49 1.30 1ng7A10 ILE 44 HG13 0.12 -0.42 -1.36 -0.04 1.21 -0.50 1ng7A10 ILE 44 HG23 0.03 -0.01 0.01 -0.04 0.93 0.91 1ng7A10 ILE 44 HD13 0.05 0.01 -0.38 -0.04 0.88 0.53 1ng7A10 VAL 45 H 0.11 -0.10 -0.30 -0.55 8.24 7.40 1ng7A10 VAL 45 HA 0.06 0.11 0.24 -0.75 4.13 3.78 1ng7A10 VAL 45 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 1ng7A10 VAL 45 HG13 0.08 -0.00 0.05 -0.04 0.97 1.07 1ng7A10 VAL 45 HG23 -0.18 -0.02 0.05 -0.04 0.95 0.75 1ng7A10 ASN 46 H 0.02 0.20 0.20 -0.55 8.53 8.41 1ng7A10 ASN 46 HA -0.01 0.01 0.73 -0.75 4.76 4.74 1ng7A10 ASN 46 HB2 -0.00 -0.00 -0.19 -0.04 2.88 2.64 1ng7A10 ASN 46 HB3 0.01 0.11 0.01 -0.04 2.79 2.89 1ng7A10 ASN 46 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 1ng7A10 ASN 46 HD22 0.00 0.01 -0.11 -0.04 7.74 7.60 1ng7A10 ILE 47 H -0.00 0.10 0.10 -0.55 8.25 7.90 1ng7A10 ILE 47 HA 0.01 0.04 0.49 -0.75 4.18 3.97 1ng7A10 ILE 47 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1ng7A10 ILE 47 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.42 1ng7A10 ILE 47 HG13 0.00 0.04 -0.26 -0.04 1.21 0.94 1ng7A10 ILE 47 HG23 -0.00 -0.01 0.13 -0.04 0.93 1.01 1ng7A10 ILE 47 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1ng7A10 THR 48 H 0.01 0.18 0.21 -0.55 8.28 8.13 1ng7A10 THR 48 HA 0.00 0.15 0.63 -0.75 4.39 4.41 1ng7A10 THR 48 HB 0.01 -0.06 0.01 -0.04 4.32 4.23 1ng7A10 THR 48 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1ng7A10 SER 49 H 0.01 0.10 -0.04 -0.55 8.46 7.98 1ng7A10 SER 49 HA 0.01 0.13 0.59 -0.75 4.49 4.46 1ng7A10 SER 49 HB2 0.00 0.16 -0.16 -0.04 3.95 3.92 1ng7A10 SER 49 HB3 0.00 -0.10 0.01 -0.04 3.93 3.80 1ng7A10 GLN 50 H 0.00 0.19 0.07 -0.55 8.47 8.19 1ng7A10 GLN 50 HA 0.00 0.18 0.84 -0.75 4.36 4.63 1ng7A10 GLN 50 HB2 0.00 0.04 -0.18 -0.04 2.15 1.98 1ng7A10 GLN 50 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 1ng7A10 GLN 50 HG2 0.00 0.00 -0.02 -0.04 2.40 2.35 1ng7A10 GLN 50 HG3 0.00 0.03 -0.00 -0.04 2.39 2.38 1ng7A10 GLN 50 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1ng7A10 GLN 50 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1ng7A10 VAL 51 H 0.01 0.23 -0.04 -0.55 8.24 7.89 1ng7A10 VAL 51 HA 0.00 0.21 0.89 -0.75 4.13 4.48 1ng7A10 VAL 51 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1ng7A10 VAL 51 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1ng7A10 VAL 51 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1ng7A10 GLN 52 H 0.00 0.17 -0.08 -0.55 8.47 8.01 1ng7A10 GLN 52 HA 0.00 0.02 0.43 -0.75 4.36 4.06 1ng7A10 GLN 52 HB2 0.00 0.00 0.15 -0.04 2.15 2.26 1ng7A10 GLN 52 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1ng7A10 GLN 52 HG2 0.00 -0.11 -0.04 -0.04 2.40 2.21 1ng7A10 GLN 52 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 1ng7A10 GLN 52 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1ng7A10 GLN 52 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 1ng7A10 THR 53 H 0.00 0.15 0.29 -0.55 8.28 8.18 1ng7A10 THR 53 HA 0.00 0.18 0.81 -0.75 4.39 4.63 1ng7A10 THR 53 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 1ng7A10 THR 53 HG23 0.00 0.12 -0.28 -0.04 1.22 1.02 1ng7A10 GLU 54 H 0.00 0.19 -0.00 -0.55 8.60 8.25 1ng7A10 GLU 54 HA 0.00 0.06 0.54 -0.75 4.29 4.14 1ng7A10 GLU 54 HB2 0.00 0.01 -0.03 -0.04 2.09 2.03 1ng7A10 GLU 54 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 1ng7A10 GLU 54 HG2 0.00 0.16 -0.83 -0.04 2.34 1.63 1ng7A10 GLU 54 HG3 0.00 -0.06 -0.26 -0.04 2.34 1.99 1ng7A10 ARG 55 H -0.00 0.12 0.06 -0.55 8.46 8.09 1ng7A10 ARG 55 HA -0.00 0.19 0.75 -0.75 4.34 4.53 1ng7A10 ARG 55 HB2 -0.00 -0.02 0.16 -0.04 1.90 1.99 1ng7A10 ARG 55 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 1ng7A10 ARG 55 HG2 0.00 0.04 0.01 -0.04 1.67 1.69 1ng7A10 ARG 55 HG3 0.00 -0.03 -0.06 -0.04 1.67 1.55 1ng7A10 ARG 55 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.18 1ng7A10 ARG 55 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1ng7A10 ASN 56 H -0.00 0.08 0.08 -0.55 8.53 8.14 1ng7A10 ASN 56 HA -0.00 0.11 0.51 -0.75 4.76 4.62 1ng7A10 ASN 56 HB2 -0.00 0.05 0.13 -0.04 2.88 3.02 1ng7A10 ASN 56 HB3 -0.00 -0.18 -0.12 -0.04 2.79 2.44 1ng7A10 ASN 56 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1ng7A10 ASN 56 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1ng7A10 ILE 57 H -0.00 0.24 0.11 -0.55 8.25 8.04 1ng7A10 ILE 57 HA -0.00 0.18 0.56 -0.75 4.18 4.16 1ng7A10 ILE 57 HB -0.00 -0.02 0.15 -0.04 1.89 1.98 1ng7A10 ILE 57 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.39 1ng7A10 ILE 57 HG13 -0.00 0.02 -0.39 -0.04 1.21 0.79 1ng7A10 ILE 57 HG23 -0.00 0.00 0.08 -0.04 0.93 0.97 1ng7A10 ILE 57 HD13 -0.00 0.03 0.06 -0.04 0.88 0.94 1ng7A10 ASN 58 H -0.00 0.12 -0.73 -0.55 8.53 7.38 1ng7A10 ASN 58 HA -0.00 0.11 0.40 -0.75 4.76 4.51 1ng7A10 ASN 58 HB2 -0.00 -0.12 -0.51 -0.04 2.88 2.21 1ng7A10 ASN 58 HB3 -0.00 0.01 -0.07 -0.04 2.79 2.68 1ng7A10 ASN 58 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1ng7A10 ASN 58 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.72 1ng7A10 ARG 59 H -0.00 0.11 -0.05 -0.55 8.46 7.96 1ng7A10 ARG 59 HA -0.00 0.16 0.46 -0.75 4.34 4.20 1ng7A10 ARG 59 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1ng7A10 ARG 59 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.87 1ng7A10 ARG 59 HG2 -0.01 0.00 0.13 -0.04 1.67 1.76 1ng7A10 ARG 59 HG3 -0.01 0.04 0.07 -0.04 1.67 1.74 1ng7A10 ARG 59 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 1ng7A10 ARG 59 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1ng7A10 ALA 60 H -0.00 0.61 -0.56 -0.55 8.40 7.90 1ng7A10 ALA 60 HA -0.00 0.06 0.13 -0.75 4.34 3.77 1ng7A10 ALA 60 HB3 -0.00 0.06 -0.05 -0.04 1.41 1.37