============================================================================= 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. HIS 15 0.900 4.984 -0.831 -3.977 -99.200 -91.000 TYR 34 0.840 6.989 -5.277 6.162 -99.200 -91.000 TRP 66 1.040 -7.641 -3.867 -0.905 -99.200 -91.000 TRP6 66 1.020 -5.627 -3.222 -1.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9cA16 VAL 22 HA -0.04 -0.06 0.16 -0.75 4.13 3.44 1n9cA16 VAL 22 HB -0.04 0.00 -0.11 -0.04 2.12 1.93 1n9cA16 VAL 22 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1n9cA16 VAL 22 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.83 1n9cA16 ASP 23 H -0.07 0.15 0.02 -0.55 8.40 7.95 1n9cA16 ASP 23 HA -0.12 0.11 0.41 -0.75 4.63 4.28 1n9cA16 ASP 23 HB2 -0.11 0.02 0.18 -0.04 2.71 2.76 1n9cA16 ASP 23 HB3 -0.15 -0.08 0.08 -0.04 2.70 2.52 1n9cA16 ALA 24 H -0.20 0.39 0.32 -0.55 8.40 8.36 1n9cA16 ALA 24 HA -0.27 0.09 0.15 -0.75 4.34 3.56 1n9cA16 ALA 24 HB3 -0.30 0.02 -0.08 -0.04 1.41 1.01 1n9cA16 GLU 25 H -1.05 0.13 -0.19 -0.55 8.60 6.94 1n9cA16 GLU 25 HA -1.94 0.07 0.46 -0.75 4.29 2.13 1n9cA16 GLU 25 HB2 -0.29 0.07 0.06 -0.04 2.09 1.89 1n9cA16 GLU 25 HB3 -0.65 0.03 0.08 -0.04 1.99 1.41 1n9cA16 GLU 25 HG2 -0.25 -0.11 -0.02 -0.04 2.34 1.92 1n9cA16 GLU 25 HG3 -0.18 0.04 -0.24 -0.04 2.34 1.93 1n9cA16 ALA 26 H -0.34 0.11 -0.31 -0.55 8.40 7.32 1n9cA16 ALA 26 HA -0.14 0.04 0.22 -0.75 4.34 3.71 1n9cA16 ALA 26 HB3 -0.12 0.02 0.05 -0.04 1.41 1.32 1n9cA16 VAL 27 H -0.25 0.46 -0.34 -0.55 8.24 7.56 1n9cA16 VAL 27 HA -0.08 0.06 0.48 -0.75 4.13 3.83 1n9cA16 VAL 27 HB -0.16 0.15 0.07 -0.04 2.12 2.14 1n9cA16 VAL 27 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 1n9cA16 VAL 27 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 1n9cA16 VAL 28 H -0.33 0.63 0.02 -0.55 8.24 8.00 1n9cA16 VAL 28 HA 0.03 -0.08 0.12 -0.75 4.13 3.45 1n9cA16 VAL 28 HB -0.20 0.10 0.20 -0.04 2.12 2.18 1n9cA16 VAL 28 HG13 0.33 -0.02 -0.05 -0.04 0.97 1.19 1n9cA16 VAL 28 HG23 0.17 0.02 -0.04 -0.04 0.95 1.06 1n9cA16 GLN 29 H -0.12 0.79 0.03 -0.55 8.47 8.62 1n9cA16 GLN 29 HA 0.03 -0.01 0.40 -0.75 4.36 4.03 1n9cA16 GLN 29 HB2 -0.09 0.13 -0.04 -0.04 2.15 2.11 1n9cA16 GLN 29 HB3 -0.02 -0.04 0.07 -0.04 2.02 2.00 1n9cA16 GLN 29 HG2 -0.04 -0.08 -0.08 -0.04 2.40 2.16 1n9cA16 GLN 29 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 1n9cA16 GLN 29 HE21 0.10 0.13 0.08 -0.04 6.97 7.24 1n9cA16 GLN 29 HE22 0.22 -0.02 -0.03 -0.04 7.69 7.81 1n9cA16 GLN 30 H -0.03 0.44 -0.68 -0.55 8.47 7.65 1n9cA16 GLN 30 HA 0.00 0.04 0.51 -0.75 4.36 4.16 1n9cA16 GLN 30 HB2 -0.03 0.14 -0.08 -0.04 2.15 2.14 1n9cA16 GLN 30 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 1n9cA16 GLN 30 HG2 -0.01 -0.05 0.16 -0.04 2.40 2.46 1n9cA16 GLN 30 HG3 -0.01 0.10 0.17 -0.04 2.39 2.61 1n9cA16 GLN 30 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1n9cA16 GLN 30 HE22 -0.02 -0.05 -0.00 -0.04 7.69 7.58 1n9cA16 LYS 31 H 0.01 0.24 0.24 -0.55 8.42 8.35 1n9cA16 LYS 31 HA 0.02 0.19 0.85 -0.75 4.32 4.62 1n9cA16 LYS 31 HB2 0.01 -0.04 -0.19 -0.04 1.87 1.60 1n9cA16 LYS 31 HB3 0.02 -0.03 -0.12 -0.04 1.79 1.62 1n9cA16 LYS 31 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.19 1n9cA16 LYS 31 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.23 1n9cA16 LYS 31 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1n9cA16 LYS 31 HD3 0.00 0.10 0.02 -0.04 1.68 1.77 1n9cA16 LYS 31 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1n9cA16 LYS 31 HE3 -0.00 0.04 0.05 -0.04 2.99 3.04 1n9cA16 CYS 32 H 0.07 0.49 0.37 -0.55 8.50 8.88 1n9cA16 CYS 32 HA 0.17 0.21 0.86 -0.75 4.58 5.06 1n9cA16 CYS 32 HB2 0.13 0.04 0.00 -0.04 2.97 3.10 1n9cA16 CYS 32 HB3 0.16 0.01 0.05 -0.04 2.97 3.14 1n9cA16 ILE 33 H 0.09 0.53 0.16 -0.55 8.25 8.48 1n9cA16 ILE 33 HA 0.11 0.08 0.08 -0.75 4.18 3.71 1n9cA16 ILE 33 HB 0.06 -0.15 -0.34 -0.04 1.89 1.42 1n9cA16 ILE 33 HG12 0.04 0.03 -0.25 -0.04 1.49 1.27 1n9cA16 ILE 33 HG13 0.04 -0.00 -0.29 -0.04 1.21 0.91 1n9cA16 ILE 33 HG23 0.08 0.10 -0.08 -0.04 0.93 0.99 1n9cA16 ILE 33 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1n9cA16 SER 34 H 0.05 0.11 -0.69 -0.55 8.46 7.39 1n9cA16 SER 34 HA 0.02 0.05 0.26 -0.75 4.49 4.07 1n9cA16 SER 34 HB2 0.03 0.06 -0.19 -0.04 3.95 3.81 1n9cA16 SER 34 HB3 0.02 0.04 -0.06 -0.04 3.93 3.88 1n9cA16 CYS 35 H 0.04 0.45 -0.32 -0.55 8.50 8.13 1n9cA16 CYS 35 HA -0.05 0.16 0.83 -0.75 4.58 4.77 1n9cA16 CYS 35 HB2 -0.24 0.01 -0.03 -0.04 2.97 2.67 1n9cA16 CYS 35 HB3 -0.14 0.03 -0.09 -0.04 2.97 2.73 1n9cA16 HIS 36 H 0.09 0.60 0.14 -0.55 8.41 8.70 1n9cA16 HIS 36 HA 0.02 0.08 0.47 -0.75 4.63 4.45 1n9cA16 HIS 36 HB2 0.05 0.01 -0.14 -0.04 3.26 3.13 1n9cA16 HIS 36 HB3 0.03 -0.08 0.07 -0.04 3.20 3.18 1n9cA16 HIS 36 HD2 0.04 0.03 0.05 -0.04 6.97 7.05 1n9cA16 HIS 36 HE1 0.04 0.00 -0.10 -0.04 7.75 7.65 1n9cA16 GLY 37 H 0.07 0.46 -0.29 -0.55 8.43 8.12 1n9cA16 GLY 37 HA2 0.04 0.17 0.28 -0.51 4.01 4.00 1n9cA16 GLY 37 HA3 0.05 0.07 0.40 -0.51 4.01 4.02 1n9cA16 GLY 38 H 0.04 0.21 0.09 -0.55 8.43 8.22 1n9cA16 GLY 38 HA2 0.05 0.09 0.30 -0.51 4.01 3.94 1n9cA16 GLY 38 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 1n9cA16 ASP 39 H 0.04 0.09 -0.10 -0.55 8.40 7.88 1n9cA16 ASP 39 HA 0.06 0.17 0.48 -0.75 4.63 4.59 1n9cA16 ASP 39 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1n9cA16 ASP 39 HB3 0.02 0.06 0.12 -0.04 2.70 2.87 1n9cA16 LEU 40 H 0.07 0.53 -0.66 -0.55 8.37 7.76 1n9cA16 LEU 40 HA 0.10 0.14 0.14 -0.75 4.35 3.98 1n9cA16 LEU 40 HB2 0.00 0.17 0.04 -0.04 1.64 1.81 1n9cA16 LEU 40 HB3 -0.01 -0.14 0.07 -0.04 1.64 1.52 1n9cA16 LEU 40 HG 0.11 0.12 -0.39 -0.04 1.64 1.45 1n9cA16 LEU 40 HD13 0.16 0.01 -0.12 -0.04 0.93 0.94 1n9cA16 LEU 40 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 1n9cA16 THR 41 H 0.04 0.01 -0.39 -0.55 8.28 7.40 1n9cA16 THR 41 HA 0.01 0.01 0.44 -0.75 4.39 4.10 1n9cA16 THR 41 HB 0.02 0.07 0.05 -0.04 4.32 4.42 1n9cA16 THR 41 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 1n9cA16 GLY 42 H 0.08 0.41 -0.29 -0.55 8.43 8.08 1n9cA16 GLY 42 HA2 0.09 0.04 0.09 -0.51 4.01 3.72 1n9cA16 GLY 42 HA3 0.05 -0.01 0.27 -0.51 4.01 3.80 1n9cA16 ALA 43 H -0.00 0.16 0.09 -0.55 8.40 8.11 1n9cA16 ALA 43 HA 0.00 0.17 0.80 -0.75 4.34 4.55 1n9cA16 ALA 43 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.34 1n9cA16 SER 44 H -0.04 0.55 0.30 -0.55 8.46 8.72 1n9cA16 SER 44 HA -0.03 0.13 0.70 -0.75 4.49 4.53 1n9cA16 SER 44 HB2 -0.06 -0.03 0.17 -0.04 3.95 3.99 1n9cA16 SER 44 HB3 -0.04 -0.01 0.19 -0.04 3.93 4.03 1n9cA16 ALA 45 H -0.09 0.16 -0.20 -0.55 8.40 7.73 1n9cA16 ALA 45 HA -0.10 0.13 0.54 -0.75 4.34 4.16 1n9cA16 ALA 45 HB3 -0.61 -0.02 -0.22 -0.04 1.41 0.52 1n9cA16 PRO 46 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1n9cA16 PRO 46 HB2 0.07 0.11 -0.05 -0.04 2.28 2.38 1n9cA16 PRO 46 HB3 0.05 0.03 0.06 -0.04 2.02 2.11 1n9cA16 PRO 46 HG2 0.17 0.02 -0.09 -0.04 2.03 2.09 1n9cA16 PRO 46 HG3 0.09 0.03 -0.00 -0.04 2.03 2.10 1n9cA16 PRO 46 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 1n9cA16 PRO 46 HD3 0.02 0.15 0.08 -0.04 3.65 3.86 1n9cA16 ALA 47 H 0.04 0.12 0.09 -0.55 8.40 8.11 1n9cA16 ALA 47 HA 0.07 0.07 0.19 -0.75 4.34 3.92 1n9cA16 ALA 47 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1n9cA16 ILE 48 H 0.02 0.53 0.35 -0.55 8.25 8.60 1n9cA16 ILE 48 HA -0.07 0.12 0.78 -0.75 4.18 4.26 1n9cA16 ILE 48 HB -0.13 -0.06 0.11 -0.04 1.89 1.77 1n9cA16 ILE 48 HG12 -0.95 -0.01 -0.04 -0.04 1.49 0.44 1n9cA16 ILE 48 HG13 -0.43 0.06 0.06 -0.04 1.21 0.86 1n9cA16 ILE 48 HG23 0.02 0.07 -0.25 -0.04 0.93 0.73 1n9cA16 ILE 48 HD13 -0.17 -0.01 -0.17 -0.04 0.88 0.49 1n9cA16 ASP 49 H -0.04 0.50 0.18 -0.55 8.40 8.49 1n9cA16 ASP 49 HA -0.13 0.08 0.45 -0.75 4.63 4.28 1n9cA16 ASP 49 HB2 -0.06 0.07 0.10 -0.04 2.71 2.78 1n9cA16 ASP 49 HB3 -0.03 0.09 0.02 -0.04 2.70 2.74 1n9cA16 LYS 50 H -0.09 0.10 -0.39 -0.55 8.42 7.49 1n9cA16 LYS 50 HA -0.11 0.19 0.63 -0.75 4.32 4.27 1n9cA16 LYS 50 HB2 -0.08 0.03 -0.01 -0.04 1.87 1.76 1n9cA16 LYS 50 HB3 -0.11 -0.03 0.06 -0.04 1.79 1.67 1n9cA16 LYS 50 HG2 -0.06 0.02 -0.00 -0.04 1.46 1.37 1n9cA16 LYS 50 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.35 1n9cA16 LYS 50 HD2 -0.08 0.05 -0.46 -0.04 1.69 1.17 1n9cA16 LYS 50 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 1n9cA16 LYS 50 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1n9cA16 LYS 50 HE3 -0.06 0.11 -0.01 -0.04 2.99 2.98 1n9cA16 ALA 51 H -0.13 0.57 -0.48 -0.55 8.40 7.82 1n9cA16 ALA 51 HA -0.28 -0.00 0.40 -0.75 4.34 3.70 1n9cA16 ALA 51 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1n9cA16 GLY 52 H -0.13 0.21 -0.49 -0.55 8.43 7.47 1n9cA16 GLY 52 HA2 -0.05 0.03 0.42 -0.51 4.01 3.90 1n9cA16 GLY 52 HA3 -0.10 0.26 0.25 -0.51 4.01 3.91 1n9cA16 ALA 53 H -0.11 0.21 -0.22 -0.55 8.40 7.73 1n9cA16 ALA 53 HA -0.06 0.09 0.66 -0.75 4.34 4.27 1n9cA16 ALA 53 HB3 -0.08 -0.03 0.09 -0.04 1.41 1.35 1n9cA16 ASN 54 H -0.19 0.52 -0.01 -0.55 8.53 8.30 1n9cA16 ASN 54 HA -0.17 0.02 0.36 -0.75 4.76 4.22 1n9cA16 ASN 54 HB2 -0.81 -0.00 0.06 -0.04 2.88 2.09 1n9cA16 ASN 54 HB3 -0.71 -0.05 -0.02 -0.04 2.79 1.97 1n9cA16 ASN 54 HD21 -0.36 -0.01 -0.17 -0.04 7.03 6.46 1n9cA16 ASN 54 HD22 -0.17 -0.05 -0.16 -0.04 7.74 7.32 1n9cA16 TYR 55 H -0.10 0.64 -0.04 -0.55 8.29 8.23 1n9cA16 TYR 55 HA -0.01 0.05 0.72 -0.75 4.56 4.57 1n9cA16 TYR 55 HB2 -0.02 0.11 -0.01 -0.04 3.06 3.10 1n9cA16 TYR 55 HB3 -0.01 -0.17 0.08 -0.04 2.98 2.85 1n9cA16 TYR 55 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 1n9cA16 TYR 55 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1n9cA16 SER 56 H 0.11 0.02 0.15 -0.55 8.46 8.19 1n9cA16 SER 56 HA 0.03 0.37 0.79 -0.75 4.49 4.92 1n9cA16 SER 56 HB2 0.04 0.09 0.09 -0.04 3.95 4.12 1n9cA16 SER 56 HB3 0.02 -0.18 0.06 -0.04 3.93 3.78 1n9cA16 GLU 57 H 0.02 0.23 0.17 -0.55 8.60 8.47 1n9cA16 GLU 57 HA 0.02 0.16 0.31 -0.75 4.29 4.04 1n9cA16 GLU 57 HB2 0.03 -0.04 -0.17 -0.04 2.09 1.87 1n9cA16 GLU 57 HB3 0.01 0.12 0.10 -0.04 1.99 2.19 1n9cA16 GLU 57 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 1n9cA16 GLU 57 HG3 0.01 -0.17 0.12 -0.04 2.34 2.26 1n9cA16 GLU 58 H 0.02 0.12 -0.12 -0.55 8.60 8.07 1n9cA16 GLU 58 HA 0.01 0.06 0.32 -0.75 4.29 3.93 1n9cA16 GLU 58 HB2 0.00 0.07 -0.01 -0.04 2.09 2.11 1n9cA16 GLU 58 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1n9cA16 GLU 58 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 1n9cA16 GLU 58 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 1n9cA16 GLU 59 H 0.01 0.11 -0.25 -0.55 8.60 7.93 1n9cA16 GLU 59 HA -0.04 0.06 0.37 -0.75 4.29 3.92 1n9cA16 GLU 59 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1n9cA16 GLU 59 HB3 -0.16 0.06 0.02 -0.04 1.99 1.87 1n9cA16 GLU 59 HG2 -0.07 0.05 0.05 -0.04 2.34 2.33 1n9cA16 GLU 59 HG3 -0.01 -0.10 0.08 -0.04 2.34 2.27 1n9cA16 ILE 60 H 0.03 0.52 -0.19 -0.55 8.25 8.05 1n9cA16 ILE 60 HA 0.04 0.05 0.29 -0.75 4.18 3.80 1n9cA16 ILE 60 HB 0.04 0.05 0.08 -0.04 1.89 2.01 1n9cA16 ILE 60 HG12 0.12 -0.04 -0.16 -0.04 1.49 1.37 1n9cA16 ILE 60 HG13 0.10 0.07 -0.17 -0.04 1.21 1.17 1n9cA16 ILE 60 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1n9cA16 ILE 60 HD13 0.02 0.06 -0.46 -0.04 0.88 0.45 1n9cA16 LEU 61 H 0.03 0.74 -0.04 -0.55 8.37 8.55 1n9cA16 LEU 61 HA 0.03 -0.01 0.34 -0.75 4.35 3.95 1n9cA16 LEU 61 HB2 0.03 0.02 0.07 -0.04 1.64 1.71 1n9cA16 LEU 61 HB3 0.01 0.13 0.15 -0.04 1.64 1.90 1n9cA16 LEU 61 HG 0.01 0.03 -0.23 -0.04 1.64 1.42 1n9cA16 LEU 61 HD13 0.03 -0.00 -0.25 -0.04 0.93 0.66 1n9cA16 LEU 61 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1n9cA16 ASP 62 H 0.00 0.65 -0.14 -0.55 8.40 8.37 1n9cA16 ASP 62 HA 0.00 -0.02 0.34 -0.75 4.63 4.19 1n9cA16 ASP 62 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 1n9cA16 ASP 62 HB3 -0.02 0.09 0.16 -0.04 2.70 2.89 1n9cA16 ILE 63 H -0.00 0.57 -0.17 -0.55 8.25 8.09 1n9cA16 ILE 63 HA 0.00 0.13 0.42 -0.75 4.18 3.98 1n9cA16 ILE 63 HB 0.00 0.09 0.20 -0.04 1.89 2.15 1n9cA16 ILE 63 HG12 -0.02 0.09 0.12 -0.04 1.49 1.64 1n9cA16 ILE 63 HG13 -0.05 -0.05 0.08 -0.04 1.21 1.15 1n9cA16 ILE 63 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.71 1n9cA16 ILE 63 HD13 -0.11 -0.03 -0.06 -0.04 0.88 0.64 1n9cA16 ILE 64 H 0.03 0.68 -0.10 -0.55 8.25 8.30 1n9cA16 ILE 64 HA 0.04 -0.03 0.43 -0.75 4.18 3.87 1n9cA16 ILE 64 HB 0.03 0.13 0.17 -0.04 1.89 2.18 1n9cA16 ILE 64 HG12 0.05 -0.07 -0.05 -0.04 1.49 1.38 1n9cA16 ILE 64 HG13 0.04 0.11 0.01 -0.04 1.21 1.32 1n9cA16 ILE 64 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1n9cA16 ILE 64 HD13 0.06 -0.04 -0.24 -0.04 0.88 0.63 1n9cA16 LEU 65 H 0.02 0.63 -0.03 -0.55 8.37 8.44 1n9cA16 LEU 65 HA 0.02 0.04 0.53 -0.75 4.35 4.18 1n9cA16 LEU 65 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 1n9cA16 LEU 65 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1n9cA16 LEU 65 HG 0.02 0.06 0.06 -0.04 1.64 1.73 1n9cA16 LEU 65 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.77 1n9cA16 LEU 65 HD23 0.01 0.00 0.12 -0.04 0.89 0.99 1n9cA16 ASN 66 H 0.01 0.54 -0.10 -0.55 8.53 8.43 1n9cA16 ASN 66 HA 0.01 0.06 0.56 -0.75 4.76 4.64 1n9cA16 ASN 66 HB2 0.00 0.09 0.07 -0.04 2.88 2.99 1n9cA16 ASN 66 HB3 0.00 -0.04 -0.10 -0.04 2.79 2.61 1n9cA16 ASN 66 HD21 0.00 0.49 0.17 -0.04 7.03 7.65 1n9cA16 ASN 66 HD22 -0.00 -0.13 0.01 -0.04 7.74 7.58 1n9cA16 GLY 67 H 0.02 0.47 0.29 -0.55 8.43 8.66 1n9cA16 GLY 67 HA2 0.03 -0.10 0.19 -0.51 4.01 3.62 1n9cA16 GLY 67 HA3 0.02 0.29 0.51 -0.51 4.01 4.31 1n9cA16 GLN 68 H 0.02 0.49 0.04 -0.55 8.47 8.48 1n9cA16 GLN 68 HA 0.01 0.05 0.36 -0.75 4.36 4.02 1n9cA16 GLN 68 HB2 0.03 0.09 0.04 -0.04 2.15 2.27 1n9cA16 GLN 68 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.95 1n9cA16 GLN 68 HG2 0.06 0.00 -0.05 -0.04 2.40 2.37 1n9cA16 GLN 68 HG3 0.04 -0.04 -0.29 -0.04 2.39 2.05 1n9cA16 GLN 68 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 1n9cA16 GLN 68 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1n9cA16 GLY 69 H 0.01 0.12 0.08 -0.55 8.43 8.09 1n9cA16 GLY 69 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1n9cA16 GLY 69 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 1n9cA16 GLY 70 H 0.01 0.06 0.24 -0.55 8.43 8.19 1n9cA16 GLY 70 HA2 0.00 0.12 0.57 -0.51 4.01 4.19 1n9cA16 GLY 70 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1n9cA16 MET 71 H 0.02 0.51 0.08 -0.55 8.47 8.53 1n9cA16 MET 71 HA 0.01 0.05 0.50 -0.75 4.52 4.33 1n9cA16 MET 71 HB2 0.05 -0.04 0.14 -0.04 2.15 2.26 1n9cA16 MET 71 HB3 0.04 -0.15 0.18 -0.04 2.03 2.06 1n9cA16 MET 71 HG2 0.05 -0.08 -0.14 -0.04 2.63 2.42 1n9cA16 MET 71 HG3 0.07 0.02 0.04 -0.04 2.56 2.65 1n9cA16 MET 71 HE3 0.08 0.02 -0.08 -0.04 2.10 2.07 1n9cA16 PRO 72 HA 0.01 0.08 0.31 -0.51 4.44 4.33 1n9cA16 PRO 72 HB2 0.01 0.13 0.01 -0.04 2.28 2.39 1n9cA16 PRO 72 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1n9cA16 PRO 72 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 1n9cA16 PRO 72 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1n9cA16 PRO 72 HD2 0.02 -0.01 0.24 -0.04 3.68 3.90 1n9cA16 PRO 72 HD3 0.01 0.22 0.29 -0.04 3.65 4.13 1n9cA16 GLY 73 H 0.03 -0.06 -0.17 -0.55 8.43 7.69 1n9cA16 GLY 73 HA2 0.03 -0.03 0.16 -0.51 4.01 3.66 1n9cA16 GLY 73 HA3 0.02 0.37 -0.09 -0.51 4.01 3.80 1n9cA16 GLY 74 H 0.02 0.50 -0.00 -0.55 8.43 8.40 1n9cA16 GLY 74 HA2 0.01 0.02 0.39 -0.51 4.01 3.93 1n9cA16 GLY 74 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 1n9cA16 ILE 75 H 0.03 0.13 -0.28 -0.55 8.25 7.57 1n9cA16 ILE 75 HA 0.02 0.11 0.34 -0.75 4.18 3.89 1n9cA16 ILE 75 HB 0.04 -0.06 0.03 -0.04 1.89 1.86 1n9cA16 ILE 75 HG12 0.03 -0.05 -0.12 -0.04 1.49 1.32 1n9cA16 ILE 75 HG13 0.05 -0.02 0.01 -0.04 1.21 1.21 1n9cA16 ILE 75 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 1n9cA16 ILE 75 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 1n9cA16 ALA 76 H 0.02 0.26 -0.24 -0.55 8.40 7.89 1n9cA16 ALA 76 HA 0.01 0.18 0.53 -0.75 4.34 4.30 1n9cA16 ALA 76 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.18 1n9cA16 LYS 77 H 0.00 0.22 0.09 -0.55 8.42 8.18 1n9cA16 LYS 77 HA 0.01 0.12 0.67 -0.75 4.32 4.37 1n9cA16 LYS 77 HB2 0.00 0.03 -0.05 -0.04 1.87 1.81 1n9cA16 LYS 77 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 1n9cA16 LYS 77 HG2 0.01 0.01 0.15 -0.04 1.46 1.58 1n9cA16 LYS 77 HG3 0.01 0.12 -0.46 -0.04 1.46 1.10 1n9cA16 LYS 77 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1n9cA16 LYS 77 HD3 0.01 -0.09 0.03 -0.04 1.68 1.59 1n9cA16 LYS 77 HE2 0.01 0.08 0.16 -0.04 2.99 3.20 1n9cA16 LYS 77 HE3 0.01 0.09 0.08 -0.04 2.99 3.12 1n9cA16 GLY 78 H 0.01 0.22 0.14 -0.55 8.43 8.25 1n9cA16 GLY 78 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 1n9cA16 GLY 78 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 1n9cA16 ALA 79 H 0.00 0.23 0.19 -0.55 8.40 8.27 1n9cA16 ALA 79 HA 0.01 0.03 0.30 -0.75 4.34 3.93 1n9cA16 ALA 79 HB3 -0.00 0.06 0.11 -0.04 1.41 1.53 1n9cA16 GLU 80 H -0.00 0.26 -0.44 -0.55 8.60 7.87 1n9cA16 GLU 80 HA -0.02 0.08 0.38 -0.75 4.29 3.97 1n9cA16 GLU 80 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 1n9cA16 GLU 80 HB3 -0.00 -0.11 0.05 -0.04 1.99 1.89 1n9cA16 GLU 80 HG2 -0.02 -0.02 -0.11 -0.04 2.34 2.15 1n9cA16 GLU 80 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.27 1n9cA16 ALA 81 H 0.01 0.29 -0.45 -0.55 8.40 7.70 1n9cA16 ALA 81 HA 0.04 0.05 0.22 -0.75 4.34 3.88 1n9cA16 ALA 81 HB3 0.02 0.05 -0.18 -0.04 1.41 1.26 1n9cA16 GLU 82 H 0.02 0.57 -0.28 -0.55 8.60 8.37 1n9cA16 GLU 82 HA 0.03 0.00 0.35 -0.75 4.29 3.93 1n9cA16 GLU 82 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1n9cA16 GLU 82 HB3 0.02 0.01 -0.05 -0.04 1.99 1.94 1n9cA16 GLU 82 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1n9cA16 GLU 82 HG3 0.02 0.03 -0.17 -0.04 2.34 2.17 1n9cA16 ALA 83 H 0.03 0.67 -0.18 -0.55 8.40 8.36 1n9cA16 ALA 83 HA 0.06 -0.02 0.44 -0.75 4.34 4.06 1n9cA16 ALA 83 HB3 -0.01 0.01 0.20 -0.04 1.41 1.57 1n9cA16 VAL 84 H 0.06 0.60 -0.14 -0.55 8.24 8.21 1n9cA16 VAL 84 HA 0.37 -0.05 0.38 -0.75 4.13 4.08 1n9cA16 VAL 84 HB 0.10 0.12 0.10 -0.04 2.12 2.40 1n9cA16 VAL 84 HG13 0.25 -0.02 -0.20 -0.04 0.97 0.96 1n9cA16 VAL 84 HG23 0.05 0.05 -0.04 -0.04 0.95 0.96 1n9cA16 ALA 85 H 0.09 0.76 -0.12 -0.55 8.40 8.59 1n9cA16 ALA 85 HA 0.07 -0.03 0.29 -0.75 4.34 3.91 1n9cA16 ALA 85 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1n9cA16 ALA 86 H 0.09 0.63 -0.06 -0.55 8.40 8.51 1n9cA16 ALA 86 HA 0.04 -0.03 0.47 -0.75 4.34 4.07 1n9cA16 ALA 86 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1n9cA16 TRP 87 H 0.28 0.67 -0.03 -0.55 7.97 8.34 1n9cA16 TRP 87 HA -0.00 -0.00 0.35 -0.75 4.62 4.21 1n9cA16 TRP 87 HB2 -0.00 -0.05 0.13 -0.04 3.23 3.26 1n9cA16 TRP 87 HB3 -0.00 0.15 0.15 -0.04 3.23 3.48 1n9cA16 TRP 87 HD1 -0.00 0.01 0.03 -0.04 7.22 7.21 1n9cA16 TRP 87 HE1 -0.00 0.02 -0.00 -0.04 10.20 10.17 1n9cA16 TRP 87 HE3 -0.01 0.13 -0.14 -0.04 7.59 7.52 1n9cA16 TRP 87 HZ2 -0.01 0.09 -0.04 -0.04 7.44 7.44 1n9cA16 TRP 87 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.95 1n9cA16 TRP 87 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 1n9cA16 LEU 88 H 0.08 0.62 -0.28 -0.55 8.37 8.24 1n9cA16 LEU 88 HA -0.59 0.12 0.76 -0.75 4.35 3.88 1n9cA16 LEU 88 HB2 0.02 0.12 -0.04 -0.04 1.64 1.69 1n9cA16 LEU 88 HB3 -0.08 -0.03 -0.11 -0.04 1.64 1.38 1n9cA16 LEU 88 HG -0.09 -0.06 -0.09 -0.04 1.64 1.36 1n9cA16 LEU 88 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.64 1n9cA16 LEU 88 HD23 -0.60 -0.00 -0.09 -0.04 0.89 0.15 1n9cA16 ALA 89 H -0.04 0.65 0.07 -0.55 8.40 8.53 1n9cA16 ALA 89 HA -0.06 0.05 0.50 -0.75 4.34 4.08 1n9cA16 ALA 89 HB3 -0.01 -0.03 0.20 -0.04 1.41 1.53 1n9cA16 GLU 90 H -0.09 0.63 -0.13 -0.55 8.60 8.47 1n9cA16 GLU 90 HA -0.07 0.06 0.40 -0.75 4.29 3.93 1n9cA16 GLU 90 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.08 1n9cA16 GLU 90 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 1n9cA16 GLU 90 HG2 -0.02 -0.11 -0.02 -0.04 2.34 2.15 1n9cA16 GLU 90 HG3 -0.19 0.19 0.00 -0.04 2.34 2.30 1n9cA16 LYS 91 H -0.23 0.38 -0.89 -0.55 8.42 7.14 1n9cA16 LYS 91 HA -0.27 -0.01 -0.04 -0.75 4.32 3.25 1n9cA16 LYS 91 HB2 -0.54 0.06 0.29 -0.04 1.87 1.63 1n9cA16 LYS 91 HB3 -0.28 0.07 0.18 -0.04 1.79 1.72 1n9cA16 LYS 91 HG2 -0.52 -0.10 0.14 -0.04 1.46 0.94 1n9cA16 LYS 91 HG3 -0.25 -0.03 0.22 -0.04 1.46 1.37 1n9cA16 LYS 91 HD2 -0.80 0.17 0.08 -0.04 1.69 1.10 1n9cA16 LYS 91 HD3 -0.40 -0.12 0.04 -0.04 1.68 1.17 1n9cA16 LYS 91 HE2 -0.11 -0.07 0.04 -0.04 2.99 2.81 1n9cA16 LYS 91 HE3 -0.18 0.09 0.07 -0.04 2.99 2.93 1n9cA16 LYS 92 H -0.11 0.44 -0.62 -0.55 8.42 7.58 1n9cA16 LYS 92 HA -0.10 0.08 -0.31 -0.75 4.32 3.24 1n9cA16 LYS 92 HB2 -0.08 -0.07 -0.26 -0.04 1.87 1.42 1n9cA16 LYS 92 HB3 -0.11 0.07 -0.30 -0.04 1.79 1.41 1n9cA16 LYS 92 HG2 -0.07 0.03 -0.11 -0.04 1.46 1.27 1n9cA16 LYS 92 HG3 -0.05 -0.09 -0.03 -0.04 1.46 1.25 1n9cA16 LYS 92 HD2 -0.04 -0.08 -0.05 -0.04 1.69 1.48 1n9cA16 LYS 92 HD3 -0.06 0.21 -0.18 -0.04 1.68 1.62 1n9cA16 LYS 92 HE2 -0.03 -0.08 -0.00 -0.04 2.99 2.83 1n9cA16 LYS 92 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84