============================================================================= 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 -10.512 3.456 -17.337 -99.200 -91.000 TYR 37 0.840 9.932 2.636 2.819 -99.200 -91.000 TRP 43 1.040 4.117 -0.626 1.968 -99.200 -91.000 TRP6 43 1.020 5.402 -2.002 0.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng7A8 MET 1 HA -0.02 -0.07 0.13 -0.75 4.52 3.80 1ng7A8 MET 1 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 1ng7A8 MET 1 HB3 -0.02 -0.01 0.14 -0.04 2.03 2.10 1ng7A8 MET 1 HG2 -0.02 -0.02 0.04 -0.04 2.63 2.59 1ng7A8 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1ng7A8 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1ng7A8 GLY 2 H -0.00 0.10 -0.00 -0.55 8.43 7.98 1ng7A8 GLY 2 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 1ng7A8 GLY 2 HA3 0.01 0.25 0.83 -0.51 4.01 4.59 1ng7A8 PRO 3 HA 0.04 0.11 0.49 -0.51 4.44 4.58 1ng7A8 PRO 3 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 1ng7A8 PRO 3 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1ng7A8 PRO 3 HG2 0.17 -0.06 0.13 -0.04 2.03 2.22 1ng7A8 PRO 3 HG3 0.16 0.05 0.09 -0.04 2.03 2.29 1ng7A8 PRO 3 HD2 0.27 0.18 0.23 -0.04 3.68 4.33 1ng7A8 PRO 3 HD3 0.12 0.11 0.19 -0.04 3.65 4.03 1ng7A8 LEU 4 H 0.13 0.17 0.02 -0.55 8.37 8.14 1ng7A8 LEU 4 HA 0.04 0.23 0.59 -0.75 4.35 4.46 1ng7A8 LEU 4 HB2 0.02 -0.00 -0.29 -0.04 1.64 1.33 1ng7A8 LEU 4 HB3 0.02 -0.18 0.01 -0.04 1.64 1.44 1ng7A8 LEU 4 HG 0.02 -0.08 0.16 -0.04 1.64 1.69 1ng7A8 LEU 4 HD13 0.01 0.05 0.01 -0.04 0.93 0.96 1ng7A8 LEU 4 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1ng7A8 GLN 5 H 0.03 0.15 0.09 -0.55 8.47 8.20 1ng7A8 GLN 5 HA 0.05 0.10 0.29 -0.75 4.36 4.05 1ng7A8 GLN 5 HB2 0.02 -0.02 0.13 -0.04 2.15 2.23 1ng7A8 GLN 5 HB3 0.03 -0.04 -0.11 -0.04 2.02 1.86 1ng7A8 GLN 5 HG2 0.03 0.07 0.06 -0.04 2.40 2.52 1ng7A8 GLN 5 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1ng7A8 GLN 5 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 1ng7A8 GLN 5 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1ng7A8 TYR 6 H 0.07 -0.14 -0.80 -0.55 8.29 6.87 1ng7A8 TYR 6 HA -0.00 -0.10 0.27 -0.75 4.56 3.97 1ng7A8 TYR 6 HB2 -0.00 0.09 -0.10 -0.04 3.06 3.00 1ng7A8 TYR 6 HB3 -0.00 0.18 0.14 -0.04 2.98 3.26 1ng7A8 TYR 6 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.04 1ng7A8 TYR 6 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1ng7A8 LYS 7 H -0.05 0.03 -0.13 -0.55 8.42 7.72 1ng7A8 LYS 7 HA 0.09 0.12 0.46 -0.75 4.32 4.24 1ng7A8 LYS 7 HB2 0.05 -0.07 -0.49 -0.04 1.87 1.31 1ng7A8 LYS 7 HB3 0.02 -0.04 0.15 -0.04 1.79 1.89 1ng7A8 LYS 7 HG2 0.09 0.07 0.25 -0.04 1.46 1.83 1ng7A8 LYS 7 HG3 0.06 0.10 -0.04 -0.04 1.46 1.54 1ng7A8 LYS 7 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1ng7A8 LYS 7 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1ng7A8 LYS 7 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1ng7A8 LYS 7 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1ng7A8 ASP 8 H -0.08 0.14 -0.07 -0.55 8.40 7.85 1ng7A8 ASP 8 HA -0.03 0.25 0.89 -0.75 4.63 4.99 1ng7A8 ASP 8 HB2 -0.11 -0.05 0.15 -0.04 2.71 2.65 1ng7A8 ASP 8 HB3 -0.06 0.05 0.17 -0.04 2.70 2.82 1ng7A8 LEU 9 H -0.00 0.27 -0.18 -0.55 8.37 7.91 1ng7A8 LEU 9 HA -0.01 0.13 0.38 -0.75 4.35 4.09 1ng7A8 LEU 9 HB2 0.00 -0.09 0.19 -0.04 1.64 1.70 1ng7A8 LEU 9 HB3 -0.02 0.22 -0.19 -0.04 1.64 1.61 1ng7A8 LEU 9 HG 0.03 0.04 -0.29 -0.04 1.64 1.38 1ng7A8 LEU 9 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1ng7A8 LEU 9 HD23 0.05 -0.01 -0.27 -0.04 0.89 0.62 1ng7A8 LYS 10 H 0.00 0.08 0.11 -0.55 8.42 8.06 1ng7A8 LYS 10 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1ng7A8 LYS 10 HB2 0.01 -0.05 -0.68 -0.04 1.87 1.10 1ng7A8 LYS 10 HB3 0.00 0.10 0.23 -0.04 1.79 2.08 1ng7A8 LYS 10 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1ng7A8 LYS 10 HG3 0.00 -0.09 0.15 -0.04 1.46 1.48 1ng7A8 LYS 10 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1ng7A8 LYS 10 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1ng7A8 LYS 10 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1ng7A8 LYS 10 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1ng7A8 ILE 11 H -0.00 0.12 0.15 -0.55 8.25 7.97 1ng7A8 ILE 11 HA -0.00 0.02 0.34 -0.75 4.18 3.78 1ng7A8 ILE 11 HB -0.00 -0.02 0.15 -0.04 1.89 1.97 1ng7A8 ILE 11 HG12 -0.00 0.06 -0.59 -0.04 1.49 0.91 1ng7A8 ILE 11 HG13 -0.01 0.17 -0.23 -0.04 1.21 1.10 1ng7A8 ILE 11 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1ng7A8 ILE 11 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 1ng7A8 ASP 12 H -0.01 -0.18 -0.87 -0.55 8.40 6.80 1ng7A8 ASP 12 HA -0.01 0.17 0.66 -0.75 4.63 4.70 1ng7A8 ASP 12 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 1ng7A8 ASP 12 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.72 1ng7A8 ILE 13 H -0.01 0.08 0.13 -0.55 8.25 7.90 1ng7A8 ILE 13 HA -0.01 0.10 0.53 -0.75 4.18 4.04 1ng7A8 ILE 13 HB -0.02 -0.02 0.14 -0.04 1.89 1.96 1ng7A8 ILE 13 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.47 1ng7A8 ILE 13 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 1ng7A8 ILE 13 HG23 -0.01 0.02 0.05 -0.04 0.93 0.96 1ng7A8 ILE 13 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1ng7A8 LYS 14 H -0.01 0.17 0.09 -0.55 8.42 8.11 1ng7A8 LYS 14 HA -0.04 0.16 0.81 -0.75 4.32 4.50 1ng7A8 LYS 14 HB2 -0.02 0.01 -0.07 -0.04 1.87 1.75 1ng7A8 LYS 14 HB3 -0.01 0.01 0.14 -0.04 1.79 1.88 1ng7A8 LYS 14 HG2 -0.02 0.01 0.12 -0.04 1.46 1.54 1ng7A8 LYS 14 HG3 -0.04 0.03 0.18 -0.04 1.46 1.59 1ng7A8 LYS 14 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1ng7A8 LYS 14 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ng7A8 LYS 14 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1ng7A8 LYS 14 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 1ng7A8 THR 15 H -0.03 0.13 -0.32 -0.55 8.28 7.52 1ng7A8 THR 15 HA -0.01 0.41 0.69 -0.75 4.39 4.73 1ng7A8 THR 15 HB 0.03 0.05 -0.17 -0.04 4.32 4.20 1ng7A8 THR 15 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1ng7A8 SER 16 H -0.05 0.52 0.39 -0.55 8.46 8.76 1ng7A8 SER 16 HA -0.02 0.04 0.46 -0.75 4.49 4.22 1ng7A8 SER 16 HB2 0.12 -0.19 0.35 -0.04 3.95 4.20 1ng7A8 SER 16 HB3 0.02 -0.10 0.23 -0.04 3.93 4.04 1ng7A8 PRO 17 HA 0.28 -0.03 0.31 -0.51 4.44 4.48 1ng7A8 PRO 17 HB2 0.19 -0.10 0.06 -0.04 2.28 2.39 1ng7A8 PRO 17 HB3 0.33 -0.50 -0.43 -0.04 2.02 1.38 1ng7A8 PRO 17 HG2 0.09 -0.14 -0.26 -0.04 2.03 1.68 1ng7A8 PRO 17 HG3 0.11 0.04 -0.80 -0.04 2.03 1.34 1ng7A8 PRO 17 HD2 0.07 -0.03 -0.14 -0.04 3.68 3.55 1ng7A8 PRO 17 HD3 0.07 0.29 0.52 -0.04 3.65 4.49 1ng7A8 PRO 18 HA 0.06 0.07 0.36 -0.51 4.44 4.42 1ng7A8 PRO 18 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1ng7A8 PRO 18 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1ng7A8 PRO 18 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1ng7A8 PRO 18 HG3 0.01 0.10 0.01 -0.04 2.03 2.12 1ng7A8 PRO 18 HD2 0.03 -0.04 0.20 -0.04 3.68 3.83 1ng7A8 PRO 18 HD3 0.04 0.38 -0.53 -0.04 3.65 3.50 1ng7A8 PRO 19 HA 0.06 0.17 0.54 -0.51 4.44 4.71 1ng7A8 PRO 19 HB2 0.07 -0.03 0.18 -0.04 2.28 2.46 1ng7A8 PRO 19 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1ng7A8 PRO 19 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 1ng7A8 PRO 19 HG3 -0.07 0.11 0.05 -0.04 2.03 2.08 1ng7A8 PRO 19 HD2 0.11 -0.15 -0.36 -0.04 3.68 3.24 1ng7A8 PRO 19 HD3 0.01 0.19 0.07 -0.04 3.65 3.88 1ng7A8 GLU 20 H 0.08 0.59 -0.02 -0.55 8.60 8.71 1ng7A8 GLU 20 HA 0.13 -0.03 0.28 -0.75 4.29 3.91 1ng7A8 GLU 20 HB2 0.05 -0.18 0.21 -0.04 2.09 2.12 1ng7A8 GLU 20 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 1ng7A8 GLU 20 HG2 0.05 0.14 0.12 -0.04 2.34 2.61 1ng7A8 GLU 20 HG3 0.06 -0.05 0.03 -0.04 2.34 2.33 1ng7A8 CYS 21 H 0.26 1.03 0.46 -0.55 8.50 9.71 1ng7A8 CYS 21 HA 0.09 0.17 0.54 -0.75 4.58 4.62 1ng7A8 CYS 21 HB2 0.20 0.00 -0.02 -0.04 2.97 3.11 1ng7A8 CYS 21 HB3 0.13 0.04 0.03 -0.04 2.97 3.13 1ng7A8 ILE 22 H 0.09 0.12 0.02 -0.55 8.25 7.93 1ng7A8 ILE 22 HA -0.12 0.19 0.53 -0.75 4.18 4.02 1ng7A8 ILE 22 HB -0.33 -0.12 0.15 -0.04 1.89 1.55 1ng7A8 ILE 22 HG12 -1.93 0.01 0.10 -0.04 1.49 -0.37 1ng7A8 ILE 22 HG13 -1.22 0.08 0.06 -0.04 1.21 0.08 1ng7A8 ILE 22 HG23 -0.29 0.02 -0.11 -0.04 0.93 0.50 1ng7A8 ILE 22 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 1ng7A8 ASN 23 H -0.04 0.11 -0.05 -0.55 8.53 8.00 1ng7A8 ASN 23 HA -0.05 0.07 0.34 -0.75 4.76 4.37 1ng7A8 ASN 23 HB2 -0.01 0.08 -0.06 -0.04 2.88 2.85 1ng7A8 ASN 23 HB3 -0.02 0.01 0.02 -0.04 2.79 2.76 1ng7A8 ASN 23 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 1ng7A8 ASN 23 HD22 0.04 0.08 0.01 -0.04 7.74 7.82 1ng7A8 ASP 24 H 0.02 0.20 -0.27 -0.55 8.40 7.81 1ng7A8 ASP 24 HA 0.01 0.03 0.28 -0.75 4.63 4.19 1ng7A8 ASP 24 HB2 0.03 -0.03 0.19 -0.04 2.71 2.86 1ng7A8 ASP 24 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 1ng7A8 LEU 25 H -0.01 -0.11 -1.41 -0.55 8.37 6.30 1ng7A8 LEU 25 HA -0.01 0.10 0.53 -0.75 4.35 4.22 1ng7A8 LEU 25 HB2 -0.01 0.06 0.16 -0.04 1.64 1.82 1ng7A8 LEU 25 HB3 -0.03 -0.05 0.40 -0.04 1.64 1.91 1ng7A8 LEU 25 HG -0.04 -0.05 -0.68 -0.04 1.64 0.83 1ng7A8 LEU 25 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1ng7A8 LEU 25 HD23 -0.09 -0.05 0.07 -0.04 0.89 0.79 1ng7A8 LEU 26 H -0.05 1.34 0.31 -0.55 8.37 9.42 1ng7A8 LEU 26 HA -0.04 -0.01 0.43 -0.75 4.35 3.98 1ng7A8 LEU 26 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.58 1ng7A8 LEU 26 HB3 -0.07 0.11 0.03 -0.04 1.64 1.68 1ng7A8 LEU 26 HG -0.04 0.06 -0.12 -0.04 1.64 1.50 1ng7A8 LEU 26 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1ng7A8 LEU 26 HD23 -0.06 0.08 -0.15 -0.04 0.89 0.72 1ng7A8 GLN 27 H -0.02 0.45 -0.81 -0.55 8.47 7.54 1ng7A8 GLN 27 HA -0.01 -0.05 0.37 -0.75 4.36 3.91 1ng7A8 GLN 27 HB2 -0.01 0.15 -0.05 -0.04 2.15 2.21 1ng7A8 GLN 27 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.92 1ng7A8 GLN 27 HG2 -0.01 -0.15 -0.08 -0.04 2.40 2.12 1ng7A8 GLN 27 HG3 -0.00 -0.16 -0.57 -0.04 2.39 1.62 1ng7A8 GLN 27 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 1ng7A8 GLN 27 HE22 -0.00 -0.08 -0.07 -0.04 7.69 7.49 1ng7A8 ALA 28 H -0.02 0.22 -0.65 -0.55 8.40 7.40 1ng7A8 ALA 28 HA -0.01 0.19 0.87 -0.75 4.34 4.64 1ng7A8 ALA 28 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1ng7A8 VAL 29 H -0.02 0.06 0.02 -0.55 8.24 7.75 1ng7A8 VAL 29 HA -0.02 0.26 0.91 -0.75 4.13 4.53 1ng7A8 VAL 29 HB -0.02 0.04 0.00 -0.04 2.12 2.10 1ng7A8 VAL 29 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.90 1ng7A8 VAL 29 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.87 1ng7A8 ASP 30 H -0.02 0.14 -0.32 -0.55 8.40 7.66 1ng7A8 ASP 30 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 1ng7A8 ASP 30 HB2 -0.02 0.12 -0.64 -0.04 2.71 2.13 1ng7A8 ASP 30 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 1ng7A8 SER 31 H -0.03 0.13 -0.04 -0.55 8.46 7.98 1ng7A8 SER 31 HA -0.03 0.20 0.62 -0.75 4.49 4.53 1ng7A8 SER 31 HB2 -0.04 0.20 -1.07 -0.04 3.95 3.00 1ng7A8 SER 31 HB3 -0.05 -0.15 0.09 -0.04 3.93 3.77 1ng7A8 GLN 32 H -0.02 0.31 0.09 -0.55 8.47 8.30 1ng7A8 GLN 32 HA -0.03 0.03 0.39 -0.75 4.36 4.01 1ng7A8 GLN 32 HB2 -0.01 0.05 0.16 -0.04 2.15 2.31 1ng7A8 GLN 32 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 1ng7A8 GLN 32 HG2 -0.02 -0.08 0.13 -0.04 2.40 2.39 1ng7A8 GLN 32 HG3 -0.01 0.07 0.05 -0.04 2.39 2.46 1ng7A8 GLN 32 HE21 -0.01 -0.13 0.04 -0.04 6.97 6.82 1ng7A8 GLN 32 HE22 -0.01 0.09 -0.02 -0.04 7.69 7.71 1ng7A8 GLU 33 H -0.02 0.07 -0.74 -0.55 8.60 7.36 1ng7A8 GLU 33 HA 0.01 0.11 0.39 -0.75 4.29 4.04 1ng7A8 GLU 33 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.06 1ng7A8 GLU 33 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 1ng7A8 GLU 33 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1ng7A8 GLU 33 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1ng7A8 VAL 34 H -0.04 0.77 -0.05 -0.55 8.24 8.36 1ng7A8 VAL 34 HA -0.12 0.14 0.55 -0.75 4.13 3.95 1ng7A8 VAL 34 HB -0.08 0.21 0.23 -0.04 2.12 2.44 1ng7A8 VAL 34 HG13 -0.13 -0.03 -0.11 -0.04 0.97 0.66 1ng7A8 VAL 34 HG23 -0.16 0.02 0.01 -0.04 0.95 0.77 1ng7A8 ARG 35 H -0.04 0.25 -0.11 -0.55 8.46 8.01 1ng7A8 ARG 35 HA -0.14 0.01 0.52 -0.75 4.34 3.98 1ng7A8 ARG 35 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.89 1ng7A8 ARG 35 HB3 -0.05 0.12 0.00 -0.04 1.80 1.84 1ng7A8 ARG 35 HG2 -0.11 -0.09 0.01 -0.04 1.67 1.44 1ng7A8 ARG 35 HG3 -0.07 -0.03 -0.09 -0.04 1.67 1.44 1ng7A8 ARG 35 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1ng7A8 ARG 35 HD3 -0.04 0.11 0.02 -0.04 3.22 3.27 1ng7A8 ASP 36 H -0.01 0.95 0.10 -0.55 8.40 8.89 1ng7A8 ASP 36 HA -0.02 0.02 0.30 -0.75 4.63 4.17 1ng7A8 ASP 36 HB2 -0.00 0.00 0.11 -0.04 2.71 2.77 1ng7A8 ASP 36 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 1ng7A8 TYR 37 H 0.09 0.01 -1.19 -0.55 8.29 6.65 1ng7A8 TYR 37 HA -0.04 0.10 0.48 -0.75 4.56 4.35 1ng7A8 TYR 37 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 1ng7A8 TYR 37 HB3 -0.11 -0.01 0.27 -0.04 2.98 3.09 1ng7A8 TYR 37 HD2 -0.14 0.09 0.06 -0.04 7.15 7.11 1ng7A8 TYR 37 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.72 1ng7A8 CYS 38 H 0.06 0.69 0.11 -0.55 8.50 8.81 1ng7A8 CYS 38 HA -0.83 0.04 0.45 -0.75 4.58 3.49 1ng7A8 CYS 38 HB2 -0.42 0.20 0.28 -0.04 2.97 2.99 1ng7A8 CYS 38 HB3 -0.34 0.06 0.30 -0.04 2.97 2.95 1ng7A8 GLU 39 H -0.14 1.01 -0.10 -0.55 8.60 8.82 1ng7A8 GLU 39 HA 0.04 -0.31 0.52 -0.75 4.29 3.78 1ng7A8 GLU 39 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 1ng7A8 GLU 39 HB3 -0.02 -0.08 -0.02 -0.04 1.99 1.82 1ng7A8 GLU 39 HG2 -0.04 -0.09 -0.23 -0.04 2.34 1.94 1ng7A8 GLU 39 HG3 -0.06 0.11 -0.15 -0.04 2.34 2.20 1ng7A8 LYS 40 H -0.17 0.17 -1.00 -0.55 8.42 6.88 1ng7A8 LYS 40 HA -0.04 0.06 0.59 -0.75 4.32 4.18 1ng7A8 LYS 40 HB2 -0.06 0.22 0.25 -0.04 1.87 2.23 1ng7A8 LYS 40 HB3 -0.24 0.05 0.34 -0.04 1.79 1.90 1ng7A8 LYS 40 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.18 1ng7A8 LYS 40 HG3 -0.04 -0.03 0.10 -0.04 1.46 1.45 1ng7A8 LYS 40 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1ng7A8 LYS 40 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1ng7A8 LYS 40 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1ng7A8 LYS 40 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1ng7A8 LYS 41 H -0.25 0.54 0.02 -0.55 8.42 8.17 1ng7A8 LYS 41 HA -0.07 0.01 0.44 -0.75 4.32 3.95 1ng7A8 LYS 41 HB2 0.49 -0.00 0.35 -0.04 1.87 2.67 1ng7A8 LYS 41 HB3 0.43 -0.04 0.05 -0.04 1.79 2.18 1ng7A8 LYS 41 HG2 -1.04 -0.04 -0.35 -0.04 1.46 -0.01 1ng7A8 LYS 41 HG3 -0.45 -0.09 -0.03 -0.04 1.46 0.85 1ng7A8 LYS 41 HD2 -0.50 -0.04 -0.18 -0.04 1.69 0.93 1ng7A8 LYS 41 HD3 -2.31 -0.11 -0.09 -0.04 1.68 -0.86 1ng7A8 LYS 41 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1ng7A8 LYS 41 HE3 -0.06 0.02 0.02 -0.04 2.99 2.93 1ng7A8 GLY 42 H 0.39 0.53 0.16 -0.55 8.43 8.97 1ng7A8 GLY 42 HA2 0.12 0.07 0.16 -0.51 4.01 3.86 1ng7A8 GLY 42 HA3 0.07 0.31 0.88 -0.51 4.01 4.76 1ng7A8 TRP 43 H 0.47 0.10 0.16 -0.55 7.97 8.16 1ng7A8 TRP 43 HA -0.01 0.02 0.95 -0.75 4.62 4.83 1ng7A8 TRP 43 HB2 0.00 -0.31 0.06 -0.04 3.23 2.94 1ng7A8 TRP 43 HB3 0.01 -0.03 0.13 -0.04 3.23 3.30 1ng7A8 TRP 43 HD1 -0.06 -0.20 0.07 -0.04 7.22 6.99 1ng7A8 TRP 43 HE1 -0.07 0.07 0.02 -0.04 10.20 10.18 1ng7A8 TRP 43 HE3 0.03 -0.01 0.07 -0.04 7.59 7.64 1ng7A8 TRP 43 HZ2 0.14 0.06 0.00 -0.04 7.44 7.61 1ng7A8 TRP 43 HZ3 0.04 -0.04 0.09 -0.04 7.13 7.18 1ng7A8 TRP 43 HH2 0.07 0.04 0.00 -0.04 7.19 7.27 1ng7A8 ILE 44 H 0.22 0.00 -0.04 -0.55 8.25 7.89 1ng7A8 ILE 44 HA 0.05 0.03 0.25 -0.75 4.18 3.75 1ng7A8 ILE 44 HB 0.08 0.25 0.23 -0.04 1.89 2.41 1ng7A8 ILE 44 HG12 0.06 0.06 -0.22 -0.04 1.49 1.35 1ng7A8 ILE 44 HG13 0.13 -0.43 -1.26 -0.04 1.21 -0.40 1ng7A8 ILE 44 HG23 0.03 -0.01 0.03 -0.04 0.93 0.95 1ng7A8 ILE 44 HD13 0.06 0.01 -0.37 -0.04 0.88 0.54 1ng7A8 VAL 45 H 0.13 -0.11 -0.31 -0.55 8.24 7.40 1ng7A8 VAL 45 HA 0.07 0.11 0.24 -0.75 4.13 3.80 1ng7A8 VAL 45 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 1ng7A8 VAL 45 HG13 0.10 0.00 0.06 -0.04 0.97 1.09 1ng7A8 VAL 45 HG23 -0.17 -0.02 0.03 -0.04 0.95 0.75 1ng7A8 ASN 46 H 0.03 0.20 0.12 -0.55 8.53 8.34 1ng7A8 ASN 46 HA 0.00 -0.03 0.58 -0.75 4.76 4.55 1ng7A8 ASN 46 HB2 -0.00 0.09 -0.11 -0.04 2.88 2.82 1ng7A8 ASN 46 HB3 0.01 0.23 0.03 -0.04 2.79 3.03 1ng7A8 ASN 46 HD21 0.01 0.11 -0.05 -0.04 7.03 7.05 1ng7A8 ASN 46 HD22 0.00 0.01 -0.13 -0.04 7.74 7.58 1ng7A8 ILE 47 H 0.01 0.17 0.10 -0.55 8.25 7.98 1ng7A8 ILE 47 HA 0.01 0.25 0.88 -0.75 4.18 4.57 1ng7A8 ILE 47 HB 0.01 -0.00 -0.06 -0.04 1.89 1.81 1ng7A8 ILE 47 HG12 0.01 0.01 0.13 -0.04 1.49 1.60 1ng7A8 ILE 47 HG13 0.01 0.01 0.16 -0.04 1.21 1.35 1ng7A8 ILE 47 HG23 0.01 0.01 -0.08 -0.04 0.93 0.82 1ng7A8 ILE 47 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1ng7A8 THR 48 H 0.00 0.10 -0.10 -0.55 8.28 7.74 1ng7A8 THR 48 HA 0.00 0.23 0.78 -0.75 4.39 4.66 1ng7A8 THR 48 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1ng7A8 THR 48 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1ng7A8 SER 49 H 0.01 0.04 -0.28 -0.55 8.46 7.68 1ng7A8 SER 49 HA 0.00 0.23 0.79 -0.75 4.49 4.77 1ng7A8 SER 49 HB2 0.01 -0.07 -0.02 -0.04 3.95 3.83 1ng7A8 SER 49 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1ng7A8 GLN 50 H 0.01 -0.03 -0.37 -0.55 8.47 7.53 1ng7A8 GLN 50 HA 0.01 0.20 0.68 -0.75 4.36 4.50 1ng7A8 GLN 50 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 1ng7A8 GLN 50 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 1ng7A8 GLN 50 HG2 0.01 0.06 -0.10 -0.04 2.40 2.33 1ng7A8 GLN 50 HG3 0.01 0.06 -0.22 -0.04 2.39 2.19 1ng7A8 GLN 50 HE21 0.01 -0.07 0.07 -0.04 6.97 6.94 1ng7A8 GLN 50 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1ng7A8 VAL 51 H 0.01 0.03 0.09 -0.55 8.24 7.82 1ng7A8 VAL 51 HA 0.00 0.00 0.30 -0.75 4.13 3.68 1ng7A8 VAL 51 HB 0.00 -0.03 -0.13 -0.04 2.12 1.92 1ng7A8 VAL 51 HG13 0.00 0.01 -0.33 -0.04 0.97 0.61 1ng7A8 VAL 51 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 1ng7A8 GLN 52 H 0.00 0.03 0.01 -0.55 8.47 7.97 1ng7A8 GLN 52 HA 0.00 0.18 0.48 -0.75 4.36 4.27 1ng7A8 GLN 52 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 1ng7A8 GLN 52 HB3 0.00 0.19 -0.31 -0.04 2.02 1.86 1ng7A8 GLN 52 HG2 0.00 -0.03 -0.14 -0.04 2.40 2.19 1ng7A8 GLN 52 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1ng7A8 GLN 52 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 1ng7A8 GLN 52 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1ng7A8 THR 53 H 0.00 0.33 0.15 -0.55 8.28 8.21 1ng7A8 THR 53 HA 0.00 0.11 0.43 -0.75 4.39 4.18 1ng7A8 THR 53 HB 0.00 0.26 -0.14 -0.04 4.32 4.40 1ng7A8 THR 53 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 1ng7A8 GLU 54 H 0.00 0.11 0.08 -0.55 8.60 8.25 1ng7A8 GLU 54 HA 0.00 0.10 0.38 -0.75 4.29 4.01 1ng7A8 GLU 54 HB2 0.00 0.10 -0.59 -0.04 2.09 1.56 1ng7A8 GLU 54 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1ng7A8 GLU 54 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 1ng7A8 GLU 54 HG3 0.00 0.09 0.13 -0.04 2.34 2.52 1ng7A8 ARG 55 H 0.00 0.17 0.07 -0.55 8.46 8.14 1ng7A8 ARG 55 HA 0.00 0.17 0.90 -0.75 4.34 4.66 1ng7A8 ARG 55 HB2 0.00 -0.07 -0.08 -0.04 1.90 1.71 1ng7A8 ARG 55 HB3 0.00 0.02 0.19 -0.04 1.80 1.98 1ng7A8 ARG 55 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 1ng7A8 ARG 55 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 1ng7A8 ARG 55 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1ng7A8 ARG 55 HD3 0.00 -0.09 -0.09 -0.04 3.22 3.00 1ng7A8 ASN 56 H 0.00 0.20 -0.01 -0.55 8.53 8.18 1ng7A8 ASN 56 HA 0.00 0.07 0.49 -0.75 4.76 4.56 1ng7A8 ASN 56 HB2 0.00 -0.06 -0.31 -0.04 2.88 2.47 1ng7A8 ASN 56 HB3 0.00 0.05 0.19 -0.04 2.79 2.98 1ng7A8 ASN 56 HD21 0.00 -0.01 0.08 -0.04 7.03 7.07 1ng7A8 ASN 56 HD22 0.00 -0.10 0.11 -0.04 7.74 7.71 1ng7A8 ILE 57 H 0.00 0.15 0.12 -0.55 8.25 7.97 1ng7A8 ILE 57 HA 0.00 0.21 0.51 -0.75 4.18 4.14 1ng7A8 ILE 57 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 1ng7A8 ILE 57 HG12 -0.00 -0.00 0.03 -0.04 1.49 1.47 1ng7A8 ILE 57 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 1ng7A8 ILE 57 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1ng7A8 ILE 57 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 1ng7A8 ASN 58 H 0.00 -0.04 -0.56 -0.55 8.53 7.38 1ng7A8 ASN 58 HA 0.00 0.03 0.32 -0.75 4.76 4.35 1ng7A8 ASN 58 HB2 0.00 -0.07 0.05 -0.04 2.88 2.82 1ng7A8 ASN 58 HB3 0.00 0.05 -0.09 -0.04 2.79 2.71 1ng7A8 ASN 58 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 1ng7A8 ASN 58 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1ng7A8 ARG 59 H 0.00 0.28 -0.56 -0.55 8.46 7.64 1ng7A8 ARG 59 HA 0.00 0.09 0.45 -0.75 4.34 4.12 1ng7A8 ARG 59 HB2 0.00 -0.14 0.07 -0.04 1.90 1.79 1ng7A8 ARG 59 HB3 0.00 0.16 -0.14 -0.04 1.80 1.78 1ng7A8 ARG 59 HG2 0.00 -0.15 -0.33 -0.04 1.67 1.15 1ng7A8 ARG 59 HG3 0.00 0.11 -0.25 -0.04 1.67 1.49 1ng7A8 ARG 59 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 1ng7A8 ARG 59 HD3 0.00 -0.01 -0.13 -0.04 3.22 3.04 1ng7A8 ALA 60 H -0.00 0.10 0.04 -0.55 8.40 7.99 1ng7A8 ALA 60 HA -0.00 0.20 0.50 -0.75 4.34 4.28 1ng7A8 ALA 60 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45