============================================================================= 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 5.069 -0.947 -4.109 -99.200 -91.000 TYR 34 0.840 6.394 -5.504 5.326 -99.200 -91.000 TRP 66 1.040 -7.449 -4.057 -0.842 -99.200 -91.000 TRP6 66 1.020 -5.447 -3.433 -1.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9cA13 VAL 22 HA -0.04 -0.06 0.16 -0.75 4.13 3.44 1n9cA13 VAL 22 HB -0.04 -0.02 -0.11 -0.04 2.12 1.91 1n9cA13 VAL 22 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1n9cA13 VAL 22 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1n9cA13 ASP 23 H -0.07 0.15 0.03 -0.55 8.40 7.96 1n9cA13 ASP 23 HA -0.11 0.10 0.29 -0.75 4.63 4.15 1n9cA13 ASP 23 HB2 -0.11 -0.01 0.19 -0.04 2.71 2.74 1n9cA13 ASP 23 HB3 -0.13 -0.02 0.09 -0.04 2.70 2.59 1n9cA13 ALA 24 H -0.18 0.34 0.33 -0.55 8.40 8.35 1n9cA13 ALA 24 HA -0.24 0.09 0.11 -0.75 4.34 3.55 1n9cA13 ALA 24 HB3 -0.21 0.02 -0.04 -0.04 1.41 1.14 1n9cA13 GLU 25 H -0.99 0.12 -0.15 -0.55 8.60 7.04 1n9cA13 GLU 25 HA -2.43 0.09 0.45 -0.75 4.29 1.64 1n9cA13 GLU 25 HB2 -0.45 0.08 0.06 -0.04 2.09 1.74 1n9cA13 GLU 25 HB3 -0.74 0.02 0.08 -0.04 1.99 1.31 1n9cA13 GLU 25 HG2 -0.28 -0.12 -0.02 -0.04 2.34 1.87 1n9cA13 GLU 25 HG3 -0.22 0.05 -0.24 -0.04 2.34 1.89 1n9cA13 ALA 26 H -0.36 0.09 -0.31 -0.55 8.40 7.27 1n9cA13 ALA 26 HA -0.15 0.05 0.23 -0.75 4.34 3.71 1n9cA13 ALA 26 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 1n9cA13 VAL 27 H -0.24 0.55 -0.25 -0.55 8.24 7.76 1n9cA13 VAL 27 HA -0.08 0.04 0.45 -0.75 4.13 3.79 1n9cA13 VAL 27 HB -0.14 0.14 0.07 -0.04 2.12 2.15 1n9cA13 VAL 27 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 1n9cA13 VAL 27 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.63 1n9cA13 VAL 28 H -0.30 0.61 -0.04 -0.55 8.24 7.96 1n9cA13 VAL 28 HA 0.03 -0.04 0.12 -0.75 4.13 3.49 1n9cA13 VAL 28 HB 0.03 0.12 0.19 -0.04 2.12 2.42 1n9cA13 VAL 28 HG13 0.30 -0.02 -0.05 -0.04 0.97 1.16 1n9cA13 VAL 28 HG23 0.19 0.04 -0.02 -0.04 0.95 1.12 1n9cA13 GLN 29 H -0.12 0.81 -0.02 -0.55 8.47 8.58 1n9cA13 GLN 29 HA 0.03 -0.02 0.43 -0.75 4.36 4.04 1n9cA13 GLN 29 HB2 -0.10 0.06 -0.00 -0.04 2.15 2.07 1n9cA13 GLN 29 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.01 1n9cA13 GLN 29 HG2 -0.02 0.01 0.07 -0.04 2.40 2.42 1n9cA13 GLN 29 HG3 -0.03 -0.09 -0.07 -0.04 2.39 2.16 1n9cA13 GLN 29 HE21 0.21 -0.09 -0.00 -0.04 6.97 7.05 1n9cA13 GLN 29 HE22 0.11 0.57 0.17 -0.04 7.69 8.49 1n9cA13 GLN 30 H -0.03 0.42 -0.59 -0.55 8.47 7.72 1n9cA13 GLN 30 HA 0.00 0.05 0.49 -0.75 4.36 4.16 1n9cA13 GLN 30 HB2 -0.03 0.11 -0.07 -0.04 2.15 2.12 1n9cA13 GLN 30 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1n9cA13 GLN 30 HG2 -0.00 -0.04 0.18 -0.04 2.40 2.49 1n9cA13 GLN 30 HG3 -0.01 0.04 0.11 -0.04 2.39 2.49 1n9cA13 GLN 30 HE21 -0.03 0.04 -0.05 -0.04 6.97 6.89 1n9cA13 GLN 30 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1n9cA13 LYS 31 H 0.01 0.45 0.28 -0.55 8.42 8.61 1n9cA13 LYS 31 HA 0.02 0.18 0.79 -0.75 4.32 4.56 1n9cA13 LYS 31 HB2 -0.00 0.12 0.01 -0.04 1.87 1.96 1n9cA13 LYS 31 HB3 0.03 -0.08 -0.14 -0.04 1.79 1.56 1n9cA13 LYS 31 HG2 0.01 0.09 -0.07 -0.04 1.46 1.45 1n9cA13 LYS 31 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1n9cA13 LYS 31 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.54 1n9cA13 LYS 31 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1n9cA13 LYS 31 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.85 1n9cA13 LYS 31 HE3 -0.00 0.08 0.07 -0.04 2.99 3.09 1n9cA13 CYS 32 H 0.06 0.48 0.31 -0.55 8.50 8.81 1n9cA13 CYS 32 HA 0.15 0.22 0.88 -0.75 4.58 5.07 1n9cA13 CYS 32 HB2 0.12 0.04 0.04 -0.04 2.97 3.12 1n9cA13 CYS 32 HB3 0.14 -0.00 0.04 -0.04 2.97 3.11 1n9cA13 ILE 33 H 0.09 0.56 0.18 -0.55 8.25 8.53 1n9cA13 ILE 33 HA 0.12 0.06 0.13 -0.75 4.18 3.74 1n9cA13 ILE 33 HB 0.06 -0.14 -0.32 -0.04 1.89 1.45 1n9cA13 ILE 33 HG12 0.04 0.03 -0.21 -0.04 1.49 1.31 1n9cA13 ILE 33 HG13 0.04 -0.02 -0.26 -0.04 1.21 0.93 1n9cA13 ILE 33 HG23 0.08 0.10 -0.06 -0.04 0.93 1.00 1n9cA13 ILE 33 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1n9cA13 SER 34 H 0.05 0.12 -0.67 -0.55 8.46 7.42 1n9cA13 SER 34 HA 0.02 0.04 0.27 -0.75 4.49 4.07 1n9cA13 SER 34 HB2 0.03 0.06 -0.17 -0.04 3.95 3.83 1n9cA13 SER 34 HB3 0.02 0.03 -0.04 -0.04 3.93 3.89 1n9cA13 CYS 35 H 0.05 0.45 -0.30 -0.55 8.50 8.16 1n9cA13 CYS 35 HA -0.04 0.17 0.84 -0.75 4.58 4.80 1n9cA13 CYS 35 HB2 -0.21 0.00 -0.02 -0.04 2.97 2.70 1n9cA13 CYS 35 HB3 -0.13 0.05 -0.09 -0.04 2.97 2.76 1n9cA13 HIS 36 H 0.11 0.56 0.12 -0.55 8.41 8.66 1n9cA13 HIS 36 HA 0.03 0.09 0.37 -0.75 4.63 4.37 1n9cA13 HIS 36 HB2 0.05 0.02 -0.12 -0.04 3.26 3.17 1n9cA13 HIS 36 HB3 0.04 -0.09 0.06 -0.04 3.20 3.17 1n9cA13 HIS 36 HD2 0.04 0.05 0.05 -0.04 6.97 7.06 1n9cA13 HIS 36 HE1 0.03 -0.01 -0.10 -0.04 7.75 7.64 1n9cA13 GLY 37 H 0.08 0.50 -0.33 -0.55 8.43 8.13 1n9cA13 GLY 37 HA2 0.04 0.18 0.31 -0.51 4.01 4.03 1n9cA13 GLY 37 HA3 0.05 0.04 0.57 -0.51 4.01 4.16 1n9cA13 GLY 38 H 0.04 0.21 0.10 -0.55 8.43 8.24 1n9cA13 GLY 38 HA2 0.05 0.09 0.32 -0.51 4.01 3.96 1n9cA13 GLY 38 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 1n9cA13 ASP 39 H 0.05 0.08 -0.12 -0.55 8.40 7.86 1n9cA13 ASP 39 HA 0.06 0.17 0.46 -0.75 4.63 4.57 1n9cA13 ASP 39 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 1n9cA13 ASP 39 HB3 0.03 0.07 0.12 -0.04 2.70 2.88 1n9cA13 LEU 40 H 0.08 0.49 -0.69 -0.55 8.37 7.70 1n9cA13 LEU 40 HA 0.11 0.13 0.12 -0.75 4.35 3.95 1n9cA13 LEU 40 HB2 0.03 0.18 0.01 -0.04 1.64 1.82 1n9cA13 LEU 40 HB3 0.00 -0.14 0.08 -0.04 1.64 1.54 1n9cA13 LEU 40 HG 0.12 0.19 -0.29 -0.04 1.64 1.62 1n9cA13 LEU 40 HD13 0.23 0.00 -0.13 -0.04 0.93 0.99 1n9cA13 LEU 40 HD23 0.11 -0.03 -0.15 -0.04 0.89 0.78 1n9cA13 THR 41 H 0.05 0.01 -0.39 -0.55 8.28 7.40 1n9cA13 THR 41 HA 0.03 0.02 0.41 -0.75 4.39 4.10 1n9cA13 THR 41 HB 0.02 0.07 0.03 -0.04 4.32 4.40 1n9cA13 THR 41 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 1n9cA13 GLY 42 H 0.09 0.36 -0.21 -0.55 8.43 8.12 1n9cA13 GLY 42 HA2 0.11 0.08 0.04 -0.51 4.01 3.73 1n9cA13 GLY 42 HA3 0.07 -0.03 0.21 -0.51 4.01 3.74 1n9cA13 ALA 43 H 0.03 0.11 -0.15 -0.55 8.40 7.85 1n9cA13 ALA 43 HA 0.01 0.12 0.64 -0.75 4.34 4.35 1n9cA13 ALA 43 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1n9cA13 SER 44 H -0.04 0.65 0.24 -0.55 8.46 8.77 1n9cA13 SER 44 HA -0.03 0.12 0.68 -0.75 4.49 4.51 1n9cA13 SER 44 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.96 1n9cA13 SER 44 HB3 -0.06 -0.02 0.13 -0.04 3.93 3.95 1n9cA13 ALA 45 H -0.08 0.23 -0.33 -0.55 8.40 7.68 1n9cA13 ALA 45 HA -0.11 0.13 0.47 -0.75 4.34 4.08 1n9cA13 ALA 45 HB3 -0.62 -0.02 -0.22 -0.04 1.41 0.51 1n9cA13 PRO 46 HA 0.06 0.13 0.37 -0.51 4.44 4.48 1n9cA13 PRO 46 HB2 0.11 0.11 -0.04 -0.04 2.28 2.42 1n9cA13 PRO 46 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1n9cA13 PRO 46 HG2 0.18 0.01 -0.08 -0.04 2.03 2.10 1n9cA13 PRO 46 HG3 0.08 0.03 -0.00 -0.04 2.03 2.10 1n9cA13 PRO 46 HD2 0.02 0.07 0.12 -0.04 3.68 3.84 1n9cA13 PRO 46 HD3 0.02 0.15 0.07 -0.04 3.65 3.84 1n9cA13 ALA 47 H 0.07 0.12 0.10 -0.55 8.40 8.15 1n9cA13 ALA 47 HA 0.09 0.05 0.18 -0.75 4.34 3.91 1n9cA13 ALA 47 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1n9cA13 ILE 48 H 0.04 0.54 0.36 -0.55 8.25 8.64 1n9cA13 ILE 48 HA -0.00 0.10 0.73 -0.75 4.18 4.26 1n9cA13 ILE 48 HB -0.08 -0.07 0.12 -0.04 1.89 1.82 1n9cA13 ILE 48 HG12 -0.93 -0.01 -0.04 -0.04 1.49 0.47 1n9cA13 ILE 48 HG13 -0.38 0.06 0.06 -0.04 1.21 0.91 1n9cA13 ILE 48 HG23 0.06 0.08 -0.26 -0.04 0.93 0.77 1n9cA13 ILE 48 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.52 1n9cA13 ASP 49 H -0.02 0.50 0.21 -0.55 8.40 8.54 1n9cA13 ASP 49 HA -0.11 0.07 0.49 -0.75 4.63 4.33 1n9cA13 ASP 49 HB2 -0.05 0.07 0.06 -0.04 2.71 2.75 1n9cA13 ASP 49 HB3 -0.01 0.11 -0.01 -0.04 2.70 2.74 1n9cA13 LYS 50 H -0.07 0.08 -0.41 -0.55 8.42 7.47 1n9cA13 LYS 50 HA -0.12 0.18 0.57 -0.75 4.32 4.20 1n9cA13 LYS 50 HB2 -0.07 0.02 -0.02 -0.04 1.87 1.75 1n9cA13 LYS 50 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.64 1n9cA13 LYS 50 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.37 1n9cA13 LYS 50 HG3 -0.09 -0.06 0.05 -0.04 1.46 1.32 1n9cA13 LYS 50 HD2 -0.08 0.19 -0.35 -0.04 1.69 1.41 1n9cA13 LYS 50 HD3 -0.05 -0.04 -0.13 -0.04 1.68 1.41 1n9cA13 LYS 50 HE2 -0.06 -0.05 0.02 -0.04 2.99 2.85 1n9cA13 LYS 50 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 1n9cA13 ALA 51 H -0.10 0.53 -0.42 -0.55 8.40 7.86 1n9cA13 ALA 51 HA -0.33 0.01 0.34 -0.75 4.34 3.60 1n9cA13 ALA 51 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 1n9cA13 GLY 52 H -0.14 0.21 -0.50 -0.55 8.43 7.46 1n9cA13 GLY 52 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 1n9cA13 GLY 52 HA3 -0.12 0.25 0.20 -0.51 4.01 3.82 1n9cA13 ALA 53 H -0.15 0.32 -0.24 -0.55 8.40 7.78 1n9cA13 ALA 53 HA -0.09 0.10 0.71 -0.75 4.34 4.30 1n9cA13 ALA 53 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.33 1n9cA13 ASN 54 H -0.31 0.41 -0.03 -0.55 8.53 8.06 1n9cA13 ASN 54 HA -0.26 0.03 0.34 -0.75 4.76 4.11 1n9cA13 ASN 54 HB2 -1.24 0.00 0.05 -0.04 2.88 1.66 1n9cA13 ASN 54 HB3 -0.94 -0.04 -0.02 -0.04 2.79 1.74 1n9cA13 ASN 54 HD21 -0.16 -0.06 -0.10 -0.04 7.03 6.67 1n9cA13 ASN 54 HD22 -0.27 0.35 -0.18 -0.04 7.74 7.60 1n9cA13 TYR 55 H -0.30 0.70 -0.05 -0.55 8.29 8.08 1n9cA13 TYR 55 HA -0.02 0.07 0.74 -0.75 4.56 4.60 1n9cA13 TYR 55 HB2 -0.02 0.02 -0.10 -0.04 3.06 2.91 1n9cA13 TYR 55 HB3 -0.01 -0.12 0.04 -0.04 2.98 2.85 1n9cA13 TYR 55 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.01 1n9cA13 TYR 55 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 1n9cA13 SER 56 H 0.11 0.04 0.13 -0.55 8.46 8.19 1n9cA13 SER 56 HA 0.02 0.34 0.71 -0.75 4.49 4.81 1n9cA13 SER 56 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 1n9cA13 SER 56 HB3 0.02 -0.10 0.14 -0.04 3.93 3.94 1n9cA13 GLU 57 H 0.02 0.25 0.16 -0.55 8.60 8.48 1n9cA13 GLU 57 HA 0.03 0.15 0.35 -0.75 4.29 4.06 1n9cA13 GLU 57 HB2 0.03 -0.06 -0.16 -0.04 2.09 1.86 1n9cA13 GLU 57 HB3 0.02 0.16 0.06 -0.04 1.99 2.18 1n9cA13 GLU 57 HG2 0.02 0.11 0.05 -0.04 2.34 2.47 1n9cA13 GLU 57 HG3 0.02 -0.19 0.13 -0.04 2.34 2.26 1n9cA13 GLU 58 H 0.02 0.13 -0.14 -0.55 8.60 8.07 1n9cA13 GLU 58 HA 0.02 0.05 0.31 -0.75 4.29 3.91 1n9cA13 GLU 58 HB2 0.01 0.07 -0.01 -0.04 2.09 2.12 1n9cA13 GLU 58 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 1n9cA13 GLU 58 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 1n9cA13 GLU 58 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 1n9cA13 GLU 59 H 0.03 0.14 -0.35 -0.55 8.60 7.87 1n9cA13 GLU 59 HA -0.01 0.07 0.29 -0.75 4.29 3.89 1n9cA13 GLU 59 HB2 0.07 0.13 0.08 -0.04 2.09 2.34 1n9cA13 GLU 59 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 1n9cA13 GLU 59 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1n9cA13 GLU 59 HG3 0.04 -0.11 0.07 -0.04 2.34 2.29 1n9cA13 ILE 60 H 0.04 0.55 -0.15 -0.55 8.25 8.14 1n9cA13 ILE 60 HA 0.01 0.04 0.29 -0.75 4.18 3.77 1n9cA13 ILE 60 HB 0.04 0.05 0.08 -0.04 1.89 2.03 1n9cA13 ILE 60 HG12 0.15 -0.03 -0.15 -0.04 1.49 1.42 1n9cA13 ILE 60 HG13 0.12 0.08 -0.20 -0.04 1.21 1.17 1n9cA13 ILE 60 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1n9cA13 ILE 60 HD13 0.04 0.06 -0.43 -0.04 0.88 0.51 1n9cA13 LEU 61 H 0.03 0.76 -0.06 -0.55 8.37 8.55 1n9cA13 LEU 61 HA 0.03 -0.02 0.43 -0.75 4.35 4.03 1n9cA13 LEU 61 HB2 0.03 0.03 0.05 -0.04 1.64 1.71 1n9cA13 LEU 61 HB3 0.02 0.17 0.13 -0.04 1.64 1.91 1n9cA13 LEU 61 HG 0.02 -0.01 -0.16 -0.04 1.64 1.44 1n9cA13 LEU 61 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.67 1n9cA13 LEU 61 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1n9cA13 ASP 62 H 0.00 0.64 -0.19 -0.55 8.40 8.31 1n9cA13 ASP 62 HA 0.00 -0.03 0.31 -0.75 4.63 4.15 1n9cA13 ASP 62 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 1n9cA13 ASP 62 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 1n9cA13 ILE 63 H -0.01 0.35 -0.72 -0.55 8.25 7.33 1n9cA13 ILE 63 HA -0.02 0.11 0.76 -0.75 4.18 4.28 1n9cA13 ILE 63 HB -0.03 0.14 0.15 -0.04 1.89 2.10 1n9cA13 ILE 63 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.31 1n9cA13 ILE 63 HG13 -0.06 0.07 -0.17 -0.04 1.21 1.01 1n9cA13 ILE 63 HG23 -0.01 -0.05 -0.08 -0.04 0.93 0.76 1n9cA13 ILE 63 HD13 -0.19 0.00 -0.13 -0.04 0.88 0.52 1n9cA13 ILE 64 H 0.01 0.59 0.19 -0.55 8.25 8.50 1n9cA13 ILE 64 HA 0.03 0.09 0.51 -0.75 4.18 4.05 1n9cA13 ILE 64 HB 0.03 0.03 0.22 -0.04 1.89 2.12 1n9cA13 ILE 64 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1n9cA13 ILE 64 HG13 0.03 0.06 0.04 -0.04 1.21 1.30 1n9cA13 ILE 64 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 1n9cA13 ILE 64 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1n9cA13 LEU 65 H 0.01 0.66 0.14 -0.55 8.37 8.63 1n9cA13 LEU 65 HA 0.01 0.07 0.52 -0.75 4.35 4.19 1n9cA13 LEU 65 HB2 0.01 0.05 0.06 -0.04 1.64 1.72 1n9cA13 LEU 65 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 1n9cA13 LEU 65 HG 0.01 0.03 0.09 -0.04 1.64 1.73 1n9cA13 LEU 65 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1n9cA13 LEU 65 HD23 0.01 0.02 0.13 -0.04 0.89 1.00 1n9cA13 ASN 66 H 0.00 0.04 -0.61 -0.55 8.53 7.42 1n9cA13 ASN 66 HA 0.00 0.05 0.38 -0.75 4.76 4.44 1n9cA13 ASN 66 HB2 -0.01 0.12 0.03 -0.04 2.88 2.98 1n9cA13 ASN 66 HB3 -0.00 0.05 -0.08 -0.04 2.79 2.71 1n9cA13 ASN 66 HD21 -0.00 -0.14 -0.06 -0.04 7.03 6.79 1n9cA13 ASN 66 HD22 -0.00 -0.08 0.02 -0.04 7.74 7.64 1n9cA13 GLY 67 H 0.00 0.38 -0.11 -0.55 8.43 8.15 1n9cA13 GLY 67 HA2 0.01 0.03 0.15 -0.51 4.01 3.69 1n9cA13 GLY 67 HA3 0.01 0.15 0.61 -0.51 4.01 4.27 1n9cA13 GLN 68 H 0.01 0.10 0.10 -0.55 8.47 8.14 1n9cA13 GLN 68 HA -0.02 0.06 0.64 -0.75 4.36 4.29 1n9cA13 GLN 68 HB2 -0.01 0.01 0.11 -0.04 2.15 2.21 1n9cA13 GLN 68 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1n9cA13 GLN 68 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.37 1n9cA13 GLN 68 HG3 -0.00 -0.08 -0.14 -0.04 2.39 2.13 1n9cA13 GLN 68 HE21 -0.05 0.01 0.00 -0.04 6.97 6.89 1n9cA13 GLN 68 HE22 -0.06 0.02 0.02 -0.04 7.69 7.63 1n9cA13 GLY 69 H -0.01 0.08 0.12 -0.55 8.43 8.07 1n9cA13 GLY 69 HA2 -0.01 0.08 0.28 -0.51 4.01 3.86 1n9cA13 GLY 69 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.79 1n9cA13 GLY 70 H -0.00 0.01 -0.06 -0.55 8.43 7.83 1n9cA13 GLY 70 HA2 -0.00 0.10 0.52 -0.51 4.01 4.12 1n9cA13 GLY 70 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.73 1n9cA13 MET 71 H 0.00 0.44 -0.27 -0.55 8.47 8.10 1n9cA13 MET 71 HA 0.01 0.07 0.53 -0.75 4.52 4.37 1n9cA13 MET 71 HB2 0.03 -0.11 0.02 -0.04 2.15 2.04 1n9cA13 MET 71 HB3 0.03 -0.02 0.13 -0.04 2.03 2.12 1n9cA13 MET 71 HG2 0.04 0.22 -0.18 -0.04 2.63 2.67 1n9cA13 MET 71 HG3 0.07 0.02 0.03 -0.04 2.56 2.62 1n9cA13 MET 71 HE3 0.06 0.03 -0.07 -0.04 2.10 2.08 1n9cA13 PRO 72 HA 0.01 0.08 0.47 -0.51 4.44 4.49 1n9cA13 PRO 72 HB2 0.01 0.09 0.01 -0.04 2.28 2.35 1n9cA13 PRO 72 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1n9cA13 PRO 72 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1n9cA13 PRO 72 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1n9cA13 PRO 72 HD2 0.02 -0.00 0.24 -0.04 3.68 3.90 1n9cA13 PRO 72 HD3 0.00 0.23 0.27 -0.04 3.65 4.11 1n9cA13 GLY 73 H 0.01 0.11 0.17 -0.55 8.43 8.17 1n9cA13 GLY 73 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 1n9cA13 GLY 73 HA3 0.01 0.27 -0.17 -0.51 4.01 3.61 1n9cA13 GLY 74 H 0.01 0.48 0.12 -0.55 8.43 8.50 1n9cA13 GLY 74 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1n9cA13 GLY 74 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1n9cA13 ILE 75 H 0.02 0.21 -0.38 -0.55 8.25 7.55 1n9cA13 ILE 75 HA 0.01 0.07 0.33 -0.75 4.18 3.84 1n9cA13 ILE 75 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 1n9cA13 ILE 75 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.42 1n9cA13 ILE 75 HG13 0.02 0.09 -0.25 -0.04 1.21 1.03 1n9cA13 ILE 75 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.81 1n9cA13 ILE 75 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 1n9cA13 ALA 76 H 0.02 0.26 -0.32 -0.55 8.40 7.82 1n9cA13 ALA 76 HA 0.01 0.15 0.48 -0.75 4.34 4.22 1n9cA13 ALA 76 HB3 0.01 -0.02 -0.19 -0.04 1.41 1.17 1n9cA13 LYS 77 H 0.00 0.24 0.12 -0.55 8.42 8.23 1n9cA13 LYS 77 HA 0.01 0.12 0.66 -0.75 4.32 4.36 1n9cA13 LYS 77 HB2 0.00 0.05 -0.04 -0.04 1.87 1.84 1n9cA13 LYS 77 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1n9cA13 LYS 77 HG2 0.01 -0.03 0.12 -0.04 1.46 1.52 1n9cA13 LYS 77 HG3 0.01 0.11 -0.36 -0.04 1.46 1.18 1n9cA13 LYS 77 HD2 0.00 0.12 -0.02 -0.04 1.69 1.75 1n9cA13 LYS 77 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1n9cA13 LYS 77 HE2 0.00 -0.08 0.04 -0.04 2.99 2.92 1n9cA13 LYS 77 HE3 0.01 0.11 0.06 -0.04 2.99 3.13 1n9cA13 GLY 78 H 0.01 0.21 0.13 -0.55 8.43 8.24 1n9cA13 GLY 78 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 1n9cA13 GLY 78 HA3 0.00 0.10 0.44 -0.51 4.01 4.05 1n9cA13 ALA 79 H 0.00 0.22 0.21 -0.55 8.40 8.28 1n9cA13 ALA 79 HA 0.01 0.03 0.32 -0.75 4.34 3.95 1n9cA13 ALA 79 HB3 -0.00 0.06 0.12 -0.04 1.41 1.55 1n9cA13 GLU 80 H -0.00 0.29 -0.28 -0.55 8.60 8.06 1n9cA13 GLU 80 HA -0.02 0.09 0.37 -0.75 4.29 3.98 1n9cA13 GLU 80 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 1n9cA13 GLU 80 HB3 0.00 -0.19 0.05 -0.04 1.99 1.81 1n9cA13 GLU 80 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1n9cA13 GLU 80 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1n9cA13 ALA 81 H 0.01 0.24 -0.53 -0.55 8.40 7.58 1n9cA13 ALA 81 HA 0.03 0.06 0.18 -0.75 4.34 3.86 1n9cA13 ALA 81 HB3 0.02 0.04 -0.19 -0.04 1.41 1.24 1n9cA13 GLU 82 H 0.02 0.62 -0.24 -0.55 8.60 8.45 1n9cA13 GLU 82 HA 0.04 -0.00 0.41 -0.75 4.29 3.98 1n9cA13 GLU 82 HB2 0.02 0.03 -0.00 -0.04 2.09 2.10 1n9cA13 GLU 82 HB3 0.03 0.01 -0.05 -0.04 1.99 1.93 1n9cA13 GLU 82 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.27 1n9cA13 GLU 82 HG3 0.02 0.01 -0.11 -0.04 2.34 2.21 1n9cA13 ALA 83 H 0.03 0.68 -0.14 -0.55 8.40 8.42 1n9cA13 ALA 83 HA 0.06 -0.03 0.44 -0.75 4.34 4.06 1n9cA13 ALA 83 HB3 -0.01 0.01 0.20 -0.04 1.41 1.57 1n9cA13 VAL 84 H 0.05 0.61 -0.13 -0.55 8.24 8.23 1n9cA13 VAL 84 HA 0.30 -0.03 0.41 -0.75 4.13 4.05 1n9cA13 VAL 84 HB 0.09 0.09 0.11 -0.04 2.12 2.37 1n9cA13 VAL 84 HG13 0.22 -0.01 -0.19 -0.04 0.97 0.95 1n9cA13 VAL 84 HG23 0.05 0.06 -0.04 -0.04 0.95 0.98 1n9cA13 ALA 85 H 0.09 0.76 -0.09 -0.55 8.40 8.61 1n9cA13 ALA 85 HA 0.07 -0.04 0.28 -0.75 4.34 3.90 1n9cA13 ALA 85 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 1n9cA13 ALA 86 H 0.09 0.68 -0.07 -0.55 8.40 8.55 1n9cA13 ALA 86 HA 0.05 -0.03 0.43 -0.75 4.34 4.03 1n9cA13 ALA 86 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1n9cA13 TRP 87 H 0.28 0.65 -0.02 -0.55 7.97 8.34 1n9cA13 TRP 87 HA -0.00 -0.00 0.38 -0.75 4.62 4.24 1n9cA13 TRP 87 HB2 -0.00 -0.06 0.15 -0.04 3.23 3.27 1n9cA13 TRP 87 HB3 -0.00 0.18 0.20 -0.04 3.23 3.57 1n9cA13 TRP 87 HD1 -0.00 -0.00 0.03 -0.04 7.22 7.20 1n9cA13 TRP 87 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 1n9cA13 TRP 87 HE3 -0.01 0.10 -0.08 -0.04 7.59 7.56 1n9cA13 TRP 87 HZ2 -0.01 0.08 -0.05 -0.04 7.44 7.42 1n9cA13 TRP 87 HZ3 -0.02 -0.03 -0.05 -0.04 7.13 6.98 1n9cA13 TRP 87 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 1n9cA13 LEU 88 H 0.14 0.76 -0.15 -0.55 8.37 8.57 1n9cA13 LEU 88 HA -0.66 0.07 0.45 -0.75 4.35 3.46 1n9cA13 LEU 88 HB2 0.06 0.13 -0.02 -0.04 1.64 1.77 1n9cA13 LEU 88 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1n9cA13 LEU 88 HG -0.05 -0.05 -0.08 -0.04 1.64 1.41 1n9cA13 LEU 88 HD13 -0.20 0.03 -0.04 -0.04 0.93 0.68 1n9cA13 LEU 88 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 1n9cA13 ALA 89 H -0.04 0.64 -0.01 -0.55 8.40 8.45 1n9cA13 ALA 89 HA -0.07 0.05 0.51 -0.75 4.34 4.08 1n9cA13 ALA 89 HB3 -0.01 -0.03 0.18 -0.04 1.41 1.51 1n9cA13 GLU 90 H -0.10 0.47 -0.30 -0.55 8.60 8.12 1n9cA13 GLU 90 HA -0.07 0.03 0.57 -0.75 4.29 4.06 1n9cA13 GLU 90 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 1n9cA13 GLU 90 HB3 -0.12 0.12 0.18 -0.04 1.99 2.13 1n9cA13 GLU 90 HG2 -0.05 -0.01 0.12 -0.04 2.34 2.36 1n9cA13 GLU 90 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.25 1n9cA13 LYS 91 H -0.29 0.32 -0.48 -0.55 8.42 7.41 1n9cA13 LYS 91 HA -0.30 -0.04 -0.10 -0.75 4.32 3.13 1n9cA13 LYS 91 HB2 -0.73 0.05 0.29 -0.04 1.87 1.44 1n9cA13 LYS 91 HB3 -0.36 0.08 0.22 -0.04 1.79 1.69 1n9cA13 LYS 91 HG2 -0.64 -0.11 0.10 -0.04 1.46 0.77 1n9cA13 LYS 91 HG3 -0.26 0.01 0.23 -0.04 1.46 1.40 1n9cA13 LYS 91 HD2 -0.83 0.04 0.01 -0.04 1.69 0.87 1n9cA13 LYS 91 HD3 -0.15 -0.10 0.02 -0.04 1.68 1.42 1n9cA13 LYS 91 HE2 -0.06 -0.07 0.01 -0.04 2.99 2.84 1n9cA13 LYS 91 HE3 -0.17 0.11 0.03 -0.04 2.99 2.92 1n9cA13 LYS 92 H -0.12 0.54 -0.28 -0.55 8.42 8.00 1n9cA13 LYS 92 HA -0.12 0.09 -0.33 -0.75 4.32 3.21 1n9cA13 LYS 92 HB2 -0.10 -0.07 -0.21 -0.04 1.87 1.45 1n9cA13 LYS 92 HB3 -0.13 0.03 -0.37 -0.04 1.79 1.29 1n9cA13 LYS 92 HG2 -0.09 0.12 -0.18 -0.04 1.46 1.28 1n9cA13 LYS 92 HG3 -0.07 -0.09 -0.01 -0.04 1.46 1.24 1n9cA13 LYS 92 HD2 -0.06 -0.10 -0.06 -0.04 1.69 1.42 1n9cA13 LYS 92 HD3 -0.07 0.22 -0.22 -0.04 1.68 1.57 1n9cA13 LYS 92 HE2 -0.05 0.08 0.08 -0.04 2.99 3.05 1n9cA13 LYS 92 HE3 -0.04 -0.11 0.02 -0.04 2.99 2.81