============================================================================= 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 34.875 -18.760 -5.380 -99.200 -91.000 TYR 37 0.840 15.417 -10.488 2.618 -99.200 -91.000 TRP 43 1.040 13.361 -10.451 -3.737 -99.200 -91.000 TRP6 43 1.020 11.479 -9.302 -2.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng7B1 MET 1 HA -0.01 -0.00 0.20 -0.75 4.52 3.96 1ng7B1 MET 1 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 1ng7B1 MET 1 HB3 0.00 -0.14 0.07 -0.04 2.03 1.92 1ng7B1 MET 1 HG2 -0.00 0.02 -0.05 -0.04 2.63 2.56 1ng7B1 MET 1 HG3 -0.00 0.00 0.00 -0.04 2.56 2.52 1ng7B1 MET 1 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1ng7B1 GLY 2 H 0.01 0.13 -0.02 -0.55 8.43 8.01 1ng7B1 GLY 2 HA2 0.05 0.03 0.54 -0.51 4.01 4.12 1ng7B1 GLY 2 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 1ng7B1 PRO 3 HA 0.04 0.13 0.51 -0.51 4.44 4.61 1ng7B1 PRO 3 HB2 0.09 0.05 -0.02 -0.04 2.28 2.36 1ng7B1 PRO 3 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 1ng7B1 PRO 3 HG2 0.24 -0.03 0.03 -0.04 2.03 2.23 1ng7B1 PRO 3 HG3 0.05 0.12 0.04 -0.04 2.03 2.20 1ng7B1 PRO 3 HD2 0.10 0.09 0.01 -0.04 3.68 3.84 1ng7B1 PRO 3 HD3 0.02 0.21 0.07 -0.04 3.65 3.92 1ng7B1 LEU 4 H 0.10 0.01 -0.16 -0.55 8.37 7.78 1ng7B1 LEU 4 HA 0.02 0.17 0.42 -0.75 4.35 4.20 1ng7B1 LEU 4 HB2 0.06 -0.03 -0.51 -0.04 1.64 1.12 1ng7B1 LEU 4 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1ng7B1 LEU 4 HG -0.01 -0.03 0.02 -0.04 1.64 1.57 1ng7B1 LEU 4 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 1ng7B1 LEU 4 HD23 0.02 0.01 0.15 -0.04 0.89 1.03 1ng7B1 GLN 5 H 0.04 0.18 -0.07 -0.55 8.47 8.08 1ng7B1 GLN 5 HA 0.04 0.07 0.29 -0.75 4.36 4.01 1ng7B1 GLN 5 HB2 0.01 -0.07 -0.50 -0.04 2.15 1.54 1ng7B1 GLN 5 HB3 0.00 0.05 0.06 -0.04 2.02 2.10 1ng7B1 GLN 5 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1ng7B1 GLN 5 HG3 0.02 0.01 0.06 -0.04 2.39 2.44 1ng7B1 GLN 5 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1ng7B1 GLN 5 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1ng7B1 TYR 6 H 0.16 -0.28 -0.77 -0.55 8.29 6.85 1ng7B1 TYR 6 HA 0.00 -0.01 0.28 -0.75 4.56 4.08 1ng7B1 TYR 6 HB2 0.00 -0.15 0.02 -0.04 3.06 2.89 1ng7B1 TYR 6 HB3 0.00 0.07 -0.00 -0.04 2.98 3.01 1ng7B1 TYR 6 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 1ng7B1 TYR 6 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1ng7B1 LYS 7 H -0.08 -0.02 0.21 -0.55 8.42 7.97 1ng7B1 LYS 7 HA 0.13 -0.01 0.28 -0.75 4.32 3.97 1ng7B1 LYS 7 HB2 0.05 0.28 -0.64 -0.04 1.87 1.52 1ng7B1 LYS 7 HB3 0.03 -0.10 0.20 -0.04 1.79 1.88 1ng7B1 LYS 7 HG2 0.08 -0.11 0.19 -0.04 1.46 1.58 1ng7B1 LYS 7 HG3 0.07 0.11 0.13 -0.04 1.46 1.73 1ng7B1 LYS 7 HD2 0.03 -0.05 0.08 -0.04 1.69 1.71 1ng7B1 LYS 7 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 1ng7B1 LYS 7 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1ng7B1 LYS 7 HE3 0.03 0.00 0.01 -0.04 2.99 2.98 1ng7B1 ASP 8 H -0.06 0.05 0.16 -0.55 8.40 8.01 1ng7B1 ASP 8 HA -0.01 0.17 0.98 -0.75 4.63 5.01 1ng7B1 ASP 8 HB2 -0.13 -0.08 0.19 -0.04 2.71 2.66 1ng7B1 ASP 8 HB3 -0.05 0.09 0.06 -0.04 2.70 2.75 1ng7B1 LEU 9 H 0.00 0.13 0.09 -0.55 8.37 8.05 1ng7B1 LEU 9 HA 0.02 0.19 0.71 -0.75 4.35 4.52 1ng7B1 LEU 9 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1ng7B1 LEU 9 HB3 0.02 -0.04 0.09 -0.04 1.64 1.67 1ng7B1 LEU 9 HG 0.03 -0.02 -0.24 -0.04 1.64 1.36 1ng7B1 LEU 9 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1ng7B1 LEU 9 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 1ng7B1 LYS 10 H 0.01 0.15 0.04 -0.55 8.42 8.07 1ng7B1 LYS 10 HA -0.00 0.20 0.85 -0.75 4.32 4.62 1ng7B1 LYS 10 HB2 -0.00 0.05 0.19 -0.04 1.87 2.08 1ng7B1 LYS 10 HB3 0.00 -0.04 -0.01 -0.04 1.79 1.70 1ng7B1 LYS 10 HG2 0.01 -0.10 0.05 -0.04 1.46 1.38 1ng7B1 LYS 10 HG3 -0.00 0.18 0.19 -0.04 1.46 1.79 1ng7B1 LYS 10 HD2 -0.00 0.03 0.07 -0.04 1.69 1.75 1ng7B1 LYS 10 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1ng7B1 LYS 10 HE2 0.01 -0.10 0.05 -0.04 2.99 2.91 1ng7B1 LYS 10 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1ng7B1 ILE 11 H 0.01 0.05 -0.36 -0.55 8.25 7.39 1ng7B1 ILE 11 HA 0.01 0.38 0.76 -0.75 4.18 4.58 1ng7B1 ILE 11 HB 0.02 -0.07 0.07 -0.04 1.89 1.87 1ng7B1 ILE 11 HG12 0.01 -0.09 -0.09 -0.04 1.49 1.28 1ng7B1 ILE 11 HG13 0.01 0.05 -0.12 -0.04 1.21 1.11 1ng7B1 ILE 11 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1ng7B1 ILE 11 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1ng7B1 ASP 12 H 0.01 0.13 -0.03 -0.55 8.40 7.96 1ng7B1 ASP 12 HA 0.00 0.00 0.33 -0.75 4.63 4.21 1ng7B1 ASP 12 HB2 0.00 -0.11 -0.59 -0.04 2.71 1.98 1ng7B1 ASP 12 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 1ng7B1 ILE 13 H -0.00 0.69 0.33 -0.55 8.25 8.72 1ng7B1 ILE 13 HA -0.01 -0.10 0.39 -0.75 4.18 3.70 1ng7B1 ILE 13 HB -0.01 -0.04 0.04 -0.04 1.89 1.83 1ng7B1 ILE 13 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.47 1ng7B1 ILE 13 HG13 -0.00 0.06 -0.00 -0.04 1.21 1.22 1ng7B1 ILE 13 HG23 -0.01 -0.01 0.10 -0.04 0.93 0.97 1ng7B1 ILE 13 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1ng7B1 LYS 14 H -0.02 0.03 0.19 -0.55 8.42 8.07 1ng7B1 LYS 14 HA -0.04 -0.08 0.39 -0.75 4.32 3.83 1ng7B1 LYS 14 HB2 -0.04 -0.09 -0.29 -0.04 1.87 1.40 1ng7B1 LYS 14 HB3 -0.06 0.10 0.15 -0.04 1.79 1.94 1ng7B1 LYS 14 HG2 -0.08 -0.02 0.00 -0.04 1.46 1.33 1ng7B1 LYS 14 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.39 1ng7B1 LYS 14 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 1ng7B1 LYS 14 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 1ng7B1 LYS 14 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1ng7B1 LYS 14 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 1ng7B1 THR 15 H -0.02 0.08 -0.01 -0.55 8.28 7.78 1ng7B1 THR 15 HA 0.00 0.46 0.77 -0.75 4.39 4.86 1ng7B1 THR 15 HB 0.04 0.00 -0.20 -0.04 4.32 4.12 1ng7B1 THR 15 HG23 0.02 -0.00 -0.51 -0.04 1.22 0.69 1ng7B1 SER 16 H -0.05 0.56 0.38 -0.55 8.46 8.80 1ng7B1 SER 16 HA -0.02 0.02 0.46 -0.75 4.49 4.20 1ng7B1 SER 16 HB2 0.12 -0.17 0.35 -0.04 3.95 4.21 1ng7B1 SER 16 HB3 0.03 -0.12 0.24 -0.04 3.93 4.04 1ng7B1 PRO 17 HA 0.28 -0.03 0.31 -0.51 4.44 4.49 1ng7B1 PRO 17 HB2 0.19 -0.11 0.06 -0.04 2.28 2.37 1ng7B1 PRO 17 HB3 0.33 -0.49 -0.44 -0.04 2.02 1.38 1ng7B1 PRO 17 HG2 0.09 -0.11 -0.31 -0.04 2.03 1.66 1ng7B1 PRO 17 HG3 0.11 0.02 -0.80 -0.04 2.03 1.32 1ng7B1 PRO 17 HD2 0.07 -0.04 -0.14 -0.04 3.68 3.53 1ng7B1 PRO 17 HD3 0.07 0.27 0.51 -0.04 3.65 4.47 1ng7B1 PRO 18 HA 0.06 0.07 0.38 -0.51 4.44 4.44 1ng7B1 PRO 18 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1ng7B1 PRO 18 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1ng7B1 PRO 18 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1ng7B1 PRO 18 HG3 0.01 0.10 0.02 -0.04 2.03 2.12 1ng7B1 PRO 18 HD2 0.03 -0.03 0.20 -0.04 3.68 3.84 1ng7B1 PRO 18 HD3 0.04 0.38 -0.53 -0.04 3.65 3.50 1ng7B1 PRO 19 HA 0.06 0.17 0.54 -0.51 4.44 4.70 1ng7B1 PRO 19 HB2 0.06 -0.02 0.19 -0.04 2.28 2.47 1ng7B1 PRO 19 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1ng7B1 PRO 19 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1ng7B1 PRO 19 HG3 -0.07 0.11 0.06 -0.04 2.03 2.08 1ng7B1 PRO 19 HD2 0.11 -0.15 -0.36 -0.04 3.68 3.24 1ng7B1 PRO 19 HD3 0.02 0.18 0.08 -0.04 3.65 3.88 1ng7B1 GLU 20 H 0.08 0.64 -0.05 -0.55 8.60 8.73 1ng7B1 GLU 20 HA 0.13 -0.04 0.29 -0.75 4.29 3.92 1ng7B1 GLU 20 HB2 0.05 -0.19 0.23 -0.04 2.09 2.14 1ng7B1 GLU 20 HB3 0.06 0.12 0.16 -0.04 1.99 2.28 1ng7B1 GLU 20 HG2 0.05 0.22 0.18 -0.04 2.34 2.76 1ng7B1 GLU 20 HG3 0.06 -0.02 -0.02 -0.04 2.34 2.32 1ng7B1 CYS 21 H 0.27 0.99 0.53 -0.55 8.50 9.74 1ng7B1 CYS 21 HA 0.09 0.17 0.55 -0.75 4.58 4.63 1ng7B1 CYS 21 HB2 0.20 0.00 -0.02 -0.04 2.97 3.11 1ng7B1 CYS 21 HB3 0.13 0.03 0.04 -0.04 2.97 3.13 1ng7B1 ILE 22 H 0.09 0.11 0.02 -0.55 8.25 7.92 1ng7B1 ILE 22 HA -0.11 0.19 0.52 -0.75 4.18 4.02 1ng7B1 ILE 22 HB -0.32 -0.13 0.14 -0.04 1.89 1.55 1ng7B1 ILE 22 HG12 -1.88 0.01 0.10 -0.04 1.49 -0.32 1ng7B1 ILE 22 HG13 -1.19 0.08 0.05 -0.04 1.21 0.11 1ng7B1 ILE 22 HG23 -0.29 0.03 -0.14 -0.04 0.93 0.48 1ng7B1 ILE 22 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 1ng7B1 ASN 23 H -0.04 0.11 -0.06 -0.55 8.53 7.99 1ng7B1 ASN 23 HA -0.04 0.05 0.31 -0.75 4.76 4.32 1ng7B1 ASN 23 HB2 -0.01 0.08 -0.08 -0.04 2.88 2.83 1ng7B1 ASN 23 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1ng7B1 ASN 23 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 1ng7B1 ASN 23 HD22 0.03 0.08 0.05 -0.04 7.74 7.86 1ng7B1 ASP 24 H 0.02 0.21 -0.27 -0.55 8.40 7.81 1ng7B1 ASP 24 HA 0.01 0.02 0.26 -0.75 4.63 4.16 1ng7B1 ASP 24 HB2 0.03 0.00 0.20 -0.04 2.71 2.90 1ng7B1 ASP 24 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1ng7B1 LEU 25 H -0.01 -0.10 -1.47 -0.55 8.37 6.24 1ng7B1 LEU 25 HA -0.01 0.09 0.56 -0.75 4.35 4.24 1ng7B1 LEU 25 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1ng7B1 LEU 25 HB3 -0.03 -0.01 0.39 -0.04 1.64 1.95 1ng7B1 LEU 25 HG -0.04 -0.05 -0.69 -0.04 1.64 0.82 1ng7B1 LEU 25 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1ng7B1 LEU 25 HD23 -0.09 -0.05 0.06 -0.04 0.89 0.77 1ng7B1 LEU 26 H -0.05 1.33 0.33 -0.55 8.37 9.44 1ng7B1 LEU 26 HA -0.04 0.01 0.43 -0.75 4.35 3.99 1ng7B1 LEU 26 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.57 1ng7B1 LEU 26 HB3 -0.07 0.09 -0.02 -0.04 1.64 1.60 1ng7B1 LEU 26 HG -0.04 0.06 -0.26 -0.04 1.64 1.36 1ng7B1 LEU 26 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.78 1ng7B1 LEU 26 HD23 -0.06 0.08 -0.16 -0.04 0.89 0.71 1ng7B1 GLN 27 H -0.02 0.72 -0.52 -0.55 8.47 8.11 1ng7B1 GLN 27 HA -0.02 -0.05 0.36 -0.75 4.36 3.90 1ng7B1 GLN 27 HB2 -0.01 0.15 -0.08 -0.04 2.15 2.17 1ng7B1 GLN 27 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.95 1ng7B1 GLN 27 HG2 -0.02 -0.18 -0.06 -0.04 2.40 2.11 1ng7B1 GLN 27 HG3 -0.00 -0.13 -0.51 -0.04 2.39 1.70 1ng7B1 GLN 27 HE21 -0.01 -0.09 -0.15 -0.04 6.97 6.68 1ng7B1 GLN 27 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 1ng7B1 ALA 28 H -0.02 0.23 -0.73 -0.55 8.40 7.33 1ng7B1 ALA 28 HA -0.01 0.18 0.87 -0.75 4.34 4.63 1ng7B1 ALA 28 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 1ng7B1 VAL 29 H -0.02 0.08 0.02 -0.55 8.24 7.77 1ng7B1 VAL 29 HA -0.02 0.25 0.87 -0.75 4.13 4.48 1ng7B1 VAL 29 HB -0.02 0.03 0.01 -0.04 2.12 2.10 1ng7B1 VAL 29 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.91 1ng7B1 VAL 29 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.88 1ng7B1 ASP 30 H -0.02 0.17 -0.36 -0.55 8.40 7.65 1ng7B1 ASP 30 HA -0.02 -0.04 0.34 -0.75 4.63 4.16 1ng7B1 ASP 30 HB2 -0.01 0.14 -0.67 -0.04 2.71 2.12 1ng7B1 ASP 30 HB3 -0.01 -0.05 0.15 -0.04 2.70 2.74 1ng7B1 SER 31 H -0.03 0.13 -0.05 -0.55 8.46 7.96 1ng7B1 SER 31 HA -0.03 0.21 0.62 -0.75 4.49 4.54 1ng7B1 SER 31 HB2 -0.04 0.16 -1.05 -0.04 3.95 2.98 1ng7B1 SER 31 HB3 -0.05 -0.16 0.09 -0.04 3.93 3.77 1ng7B1 GLN 32 H -0.02 0.31 0.08 -0.55 8.47 8.30 1ng7B1 GLN 32 HA -0.02 0.01 0.38 -0.75 4.36 3.98 1ng7B1 GLN 32 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 1ng7B1 GLN 32 HB3 -0.01 0.09 0.00 -0.04 2.02 2.06 1ng7B1 GLN 32 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 1ng7B1 GLN 32 HG3 -0.02 -0.08 0.12 -0.04 2.39 2.37 1ng7B1 GLN 32 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1ng7B1 GLN 32 HE22 -0.01 0.05 0.01 -0.04 7.69 7.71 1ng7B1 GLU 33 H -0.02 0.07 -0.76 -0.55 8.60 7.34 1ng7B1 GLU 33 HA 0.01 0.10 0.36 -0.75 4.29 4.02 1ng7B1 GLU 33 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.06 1ng7B1 GLU 33 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 1ng7B1 GLU 33 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1ng7B1 GLU 33 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1ng7B1 VAL 34 H -0.04 0.80 -0.08 -0.55 8.24 8.37 1ng7B1 VAL 34 HA -0.13 0.14 0.55 -0.75 4.13 3.94 1ng7B1 VAL 34 HB -0.08 0.22 0.22 -0.04 2.12 2.45 1ng7B1 VAL 34 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.64 1ng7B1 VAL 34 HG23 -0.16 0.02 0.01 -0.04 0.95 0.77 1ng7B1 ARG 35 H -0.04 0.24 -0.09 -0.55 8.46 8.01 1ng7B1 ARG 35 HA -0.14 0.00 0.50 -0.75 4.34 3.94 1ng7B1 ARG 35 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.87 1ng7B1 ARG 35 HB3 -0.05 0.14 -0.02 -0.04 1.80 1.83 1ng7B1 ARG 35 HG2 -0.11 -0.08 -0.06 -0.04 1.67 1.38 1ng7B1 ARG 35 HG3 -0.07 -0.04 -0.15 -0.04 1.67 1.37 1ng7B1 ARG 35 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 1ng7B1 ARG 35 HD3 -0.04 0.24 -0.06 -0.04 3.22 3.32 1ng7B1 ASP 36 H -0.01 0.98 0.10 -0.55 8.40 8.92 1ng7B1 ASP 36 HA -0.02 0.02 0.31 -0.75 4.63 4.19 1ng7B1 ASP 36 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1ng7B1 ASP 36 HB3 0.02 -0.01 0.07 -0.04 2.70 2.75 1ng7B1 TYR 37 H 0.09 0.03 -1.12 -0.55 8.29 6.74 1ng7B1 TYR 37 HA -0.04 0.09 0.48 -0.75 4.56 4.34 1ng7B1 TYR 37 HB2 -0.05 0.05 0.17 -0.04 3.06 3.18 1ng7B1 TYR 37 HB3 -0.11 -0.02 0.31 -0.04 2.98 3.12 1ng7B1 TYR 37 HD2 -0.15 0.09 0.06 -0.04 7.15 7.11 1ng7B1 TYR 37 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1ng7B1 CYS 38 H 0.06 0.74 0.11 -0.55 8.50 8.86 1ng7B1 CYS 38 HA -0.84 0.04 0.45 -0.75 4.58 3.48 1ng7B1 CYS 38 HB2 -0.41 0.20 0.27 -0.04 2.97 2.99 1ng7B1 CYS 38 HB3 -0.34 0.07 0.30 -0.04 2.97 2.96 1ng7B1 GLU 39 H -0.14 1.05 -0.10 -0.55 8.60 8.87 1ng7B1 GLU 39 HA 0.04 -0.31 0.53 -0.75 4.29 3.79 1ng7B1 GLU 39 HB2 -0.00 0.03 0.06 -0.04 2.09 2.14 1ng7B1 GLU 39 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 1ng7B1 GLU 39 HG2 -0.03 -0.10 -0.16 -0.04 2.34 2.01 1ng7B1 GLU 39 HG3 -0.06 0.11 -0.13 -0.04 2.34 2.21 1ng7B1 LYS 40 H -0.17 0.17 -0.98 -0.55 8.42 6.89 1ng7B1 LYS 40 HA -0.04 0.05 0.61 -0.75 4.32 4.18 1ng7B1 LYS 40 HB2 -0.06 0.23 0.27 -0.04 1.87 2.26 1ng7B1 LYS 40 HB3 -0.25 0.06 0.33 -0.04 1.79 1.90 1ng7B1 LYS 40 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.24 1ng7B1 LYS 40 HG3 -0.04 -0.01 0.12 -0.04 1.46 1.49 1ng7B1 LYS 40 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1ng7B1 LYS 40 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1ng7B1 LYS 40 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1ng7B1 LYS 40 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ng7B1 LYS 41 H -0.26 0.56 0.06 -0.55 8.42 8.21 1ng7B1 LYS 41 HA -0.07 0.00 0.44 -0.75 4.32 3.95 1ng7B1 LYS 41 HB2 0.48 -0.01 0.35 -0.04 1.87 2.66 1ng7B1 LYS 41 HB3 0.44 -0.04 0.06 -0.04 1.79 2.20 1ng7B1 LYS 41 HG2 -1.07 -0.05 -0.32 -0.04 1.46 -0.03 1ng7B1 LYS 41 HG3 -0.42 -0.09 -0.02 -0.04 1.46 0.89 1ng7B1 LYS 41 HD2 -0.49 -0.03 -0.14 -0.04 1.69 0.99 1ng7B1 LYS 41 HD3 -2.29 -0.11 -0.07 -0.04 1.68 -0.84 1ng7B1 LYS 41 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1ng7B1 LYS 41 HE3 -0.04 0.03 0.03 -0.04 2.99 2.97 1ng7B1 GLY 42 H 0.39 0.50 0.16 -0.55 8.43 8.93 1ng7B1 GLY 42 HA2 0.12 0.03 0.17 -0.51 4.01 3.82 1ng7B1 GLY 42 HA3 0.07 0.40 0.91 -0.51 4.01 4.88 1ng7B1 TRP 43 H 0.46 0.10 0.17 -0.55 7.97 8.16 1ng7B1 TRP 43 HA -0.01 0.02 0.95 -0.75 4.62 4.83 1ng7B1 TRP 43 HB2 0.01 -0.32 0.06 -0.04 3.23 2.93 1ng7B1 TRP 43 HB3 0.01 -0.04 0.13 -0.04 3.23 3.28 1ng7B1 TRP 43 HD1 -0.06 -0.18 0.07 -0.04 7.22 7.01 1ng7B1 TRP 43 HE1 -0.07 0.07 0.03 -0.04 10.20 10.19 1ng7B1 TRP 43 HE3 0.03 -0.02 0.06 -0.04 7.59 7.62 1ng7B1 TRP 43 HZ2 0.15 0.06 0.01 -0.04 7.44 7.61 1ng7B1 TRP 43 HZ3 0.04 -0.05 0.09 -0.04 7.13 7.17 1ng7B1 TRP 43 HH2 0.07 0.04 0.00 -0.04 7.19 7.26 1ng7B1 ILE 44 H 0.22 0.02 -0.04 -0.55 8.25 7.89 1ng7B1 ILE 44 HA 0.05 0.03 0.26 -0.75 4.18 3.77 1ng7B1 ILE 44 HB 0.08 0.25 0.22 -0.04 1.89 2.40 1ng7B1 ILE 44 HG12 0.06 0.02 -0.22 -0.04 1.49 1.30 1ng7B1 ILE 44 HG13 0.13 -0.40 -1.28 -0.04 1.21 -0.38 1ng7B1 ILE 44 HG23 0.03 -0.02 0.02 -0.04 0.93 0.93 1ng7B1 ILE 44 HD13 0.06 0.01 -0.37 -0.04 0.88 0.54 1ng7B1 VAL 45 H 0.12 -0.12 -0.27 -0.55 8.24 7.41 1ng7B1 VAL 45 HA 0.07 0.10 0.28 -0.75 4.13 3.81 1ng7B1 VAL 45 HB -0.03 -0.06 0.01 -0.04 2.12 2.00 1ng7B1 VAL 45 HG13 0.08 0.01 0.07 -0.04 0.97 1.08 1ng7B1 VAL 45 HG23 -0.18 -0.02 0.01 -0.04 0.95 0.72 1ng7B1 ASN 46 H 0.03 0.20 0.18 -0.55 8.53 8.38 1ng7B1 ASN 46 HA -0.00 0.04 0.59 -0.75 4.76 4.63 1ng7B1 ASN 46 HB2 0.01 0.38 -0.34 -0.04 2.88 2.89 1ng7B1 ASN 46 HB3 0.02 -0.03 -0.11 -0.04 2.79 2.63 1ng7B1 ASN 46 HD21 0.01 0.06 -0.04 -0.04 7.03 7.01 1ng7B1 ASN 46 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.67 1ng7B1 ILE 47 H 0.00 0.15 0.08 -0.55 8.25 7.92 1ng7B1 ILE 47 HA 0.00 0.01 0.33 -0.75 4.18 3.77 1ng7B1 ILE 47 HB -0.00 -0.00 0.13 -0.04 1.89 1.98 1ng7B1 ILE 47 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1ng7B1 ILE 47 HG13 0.00 0.04 -0.31 -0.04 1.21 0.91 1ng7B1 ILE 47 HG23 0.00 -0.01 0.09 -0.04 0.93 0.97 1ng7B1 ILE 47 HD13 0.00 0.01 -0.02 -0.04 0.88 0.82 1ng7B1 THR 48 H 0.01 0.12 0.31 -0.55 8.28 8.18 1ng7B1 THR 48 HA 0.01 0.01 0.41 -0.75 4.39 4.07 1ng7B1 THR 48 HB 0.01 -0.02 0.26 -0.04 4.32 4.53 1ng7B1 THR 48 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.14 1ng7B1 SER 49 H 0.01 0.29 0.34 -0.55 8.46 8.55 1ng7B1 SER 49 HA 0.01 0.18 0.86 -0.75 4.49 4.78 1ng7B1 SER 49 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1ng7B1 SER 49 HB3 0.00 0.01 -0.18 -0.04 3.93 3.72 1ng7B1 GLN 50 H 0.01 0.03 0.01 -0.55 8.47 7.98 1ng7B1 GLN 50 HA 0.01 0.25 0.77 -0.75 4.36 4.63 1ng7B1 GLN 50 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1ng7B1 GLN 50 HB3 0.01 0.00 0.17 -0.04 2.02 2.17 1ng7B1 GLN 50 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 1ng7B1 GLN 50 HG3 0.01 0.06 0.09 -0.04 2.39 2.51 1ng7B1 GLN 50 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1ng7B1 GLN 50 HE22 0.01 0.00 -0.02 -0.04 7.69 7.63 1ng7B1 VAL 51 H 0.01 0.15 -0.53 -0.55 8.24 7.32 1ng7B1 VAL 51 HA 0.01 0.18 0.62 -0.75 4.13 4.18 1ng7B1 VAL 51 HB 0.01 -0.01 -0.01 -0.04 2.12 2.06 1ng7B1 VAL 51 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1ng7B1 VAL 51 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1ng7B1 GLN 52 H 0.01 0.14 0.10 -0.55 8.47 8.17 1ng7B1 GLN 52 HA 0.00 0.20 0.45 -0.75 4.36 4.26 1ng7B1 GLN 52 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1ng7B1 GLN 52 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1ng7B1 GLN 52 HG2 0.01 0.03 -0.06 -0.04 2.40 2.33 1ng7B1 GLN 52 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 1ng7B1 GLN 52 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1ng7B1 GLN 52 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1ng7B1 THR 53 H 0.01 -0.03 -0.56 -0.55 8.28 7.15 1ng7B1 THR 53 HA 0.00 -0.00 0.33 -0.75 4.39 3.97 1ng7B1 THR 53 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1ng7B1 THR 53 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1ng7B1 GLU 54 H 0.00 0.41 0.33 -0.55 8.60 8.79 1ng7B1 GLU 54 HA 0.00 0.10 0.68 -0.75 4.29 4.32 1ng7B1 GLU 54 HB2 0.00 0.06 -0.38 -0.04 2.09 1.72 1ng7B1 GLU 54 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1ng7B1 GLU 54 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1ng7B1 GLU 54 HG3 0.00 0.10 0.12 -0.04 2.34 2.52 1ng7B1 ARG 55 H 0.00 0.11 0.03 -0.55 8.46 8.06 1ng7B1 ARG 55 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1ng7B1 ARG 55 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1ng7B1 ARG 55 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 1ng7B1 ARG 55 HG2 0.00 0.04 0.07 -0.04 1.67 1.75 1ng7B1 ARG 55 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 1ng7B1 ARG 55 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1ng7B1 ARG 55 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1ng7B1 ASN 56 H 0.00 -0.02 -0.39 -0.55 8.53 7.58 1ng7B1 ASN 56 HA 0.00 0.11 0.76 -0.75 4.76 4.88 1ng7B1 ASN 56 HB2 0.00 -0.01 0.03 -0.04 2.88 2.85 1ng7B1 ASN 56 HB3 0.00 0.06 0.00 -0.04 2.79 2.81 1ng7B1 ASN 56 HD21 0.00 0.03 -0.02 -0.04 7.03 6.99 1ng7B1 ASN 56 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.65 1ng7B1 ILE 57 H 0.00 0.10 0.13 -0.55 8.25 7.93 1ng7B1 ILE 57 HA 0.00 0.19 0.78 -0.75 4.18 4.40 1ng7B1 ILE 57 HB 0.00 0.03 0.07 -0.04 1.89 1.94 1ng7B1 ILE 57 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1ng7B1 ILE 57 HG13 0.00 -0.04 -0.16 -0.04 1.21 0.97 1ng7B1 ILE 57 HG23 0.00 0.01 -0.13 -0.04 0.93 0.76 1ng7B1 ILE 57 HD13 0.00 0.02 -0.08 -0.04 0.88 0.78 1ng7B1 ASN 58 H 0.00 0.13 0.14 -0.55 8.53 8.26 1ng7B1 ASN 58 HA 0.00 0.04 0.59 -0.75 4.76 4.63 1ng7B1 ASN 58 HB2 0.00 -0.01 0.18 -0.04 2.88 3.01 1ng7B1 ASN 58 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 1ng7B1 ASN 58 HD21 0.00 0.01 0.03 -0.04 7.03 7.02 1ng7B1 ASN 58 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1ng7B1 ARG 59 H 0.00 0.08 0.12 -0.55 8.46 8.10 1ng7B1 ARG 59 HA 0.00 0.13 0.51 -0.75 4.34 4.22 1ng7B1 ARG 59 HB2 0.00 -0.10 0.18 -0.04 1.90 1.93 1ng7B1 ARG 59 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 1ng7B1 ARG 59 HG2 0.00 0.01 -0.18 -0.04 1.67 1.46 1ng7B1 ARG 59 HG3 0.00 0.04 0.01 -0.04 1.67 1.68 1ng7B1 ARG 59 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1ng7B1 ARG 59 HD3 0.00 0.03 0.08 -0.04 3.22 3.29 1ng7B1 ALA 60 H 0.00 0.10 0.05 -0.55 8.40 8.00 1ng7B1 ALA 60 HA 0.00 0.13 0.28 -0.75 4.34 3.99 1ng7B1 ALA 60 HB3 0.00 0.05 -0.20 -0.04 1.41 1.21