============================================================================= 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. TRP 5 1.040 12.059 1.126 -2.950 -99.200 -91.000 TRP6 5 1.020 10.185 1.738 -4.235 -99.200 -91.000 TYR 41 0.840 5.349 10.970 -14.563 -99.200 -91.000 TYR 44 0.840 0.408 6.117 -9.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cisA14 MET 20 HA -0.01 -0.07 0.19 -0.75 4.52 3.88 1cisA14 MET 20 HB2 0.04 -0.03 -0.04 -0.04 2.15 2.08 1cisA14 MET 20 HB3 0.06 0.04 0.21 -0.04 2.03 2.30 1cisA14 MET 20 HG2 0.04 0.17 0.15 -0.04 2.63 2.96 1cisA14 MET 20 HG3 0.03 -0.06 0.12 -0.04 2.56 2.62 1cisA14 MET 20 HE3 0.03 -0.01 0.03 -0.04 2.10 2.12 1cisA14 LYS 21 H -0.03 0.10 0.12 -0.55 8.42 8.06 1cisA14 LYS 21 HA -0.26 0.09 0.84 -0.75 4.32 4.24 1cisA14 LYS 21 HB2 -0.40 -0.00 0.11 -0.04 1.87 1.53 1cisA14 LYS 21 HB3 -1.13 0.08 0.08 -0.04 1.79 0.78 1cisA14 LYS 21 HG2 -0.36 -0.09 0.13 -0.04 1.46 1.10 1cisA14 LYS 21 HG3 -0.20 0.02 -0.07 -0.04 1.46 1.17 1cisA14 LYS 21 HD2 -0.37 0.03 0.10 -0.04 1.69 1.41 1cisA14 LYS 21 HD3 -0.16 -0.03 0.02 -0.04 1.68 1.46 1cisA14 LYS 21 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1cisA14 LYS 21 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1cisA14 THR 22 H -0.44 0.08 0.25 -0.55 8.28 7.63 1cisA14 THR 22 HA -0.10 0.22 0.73 -0.75 4.39 4.49 1cisA14 THR 22 HB -0.01 -0.11 0.14 -0.04 4.32 4.30 1cisA14 THR 22 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.06 1cisA14 GLU 23 H -0.91 0.05 0.20 -0.55 8.60 7.39 1cisA14 GLU 23 HA -0.07 0.40 0.84 -0.75 4.29 4.70 1cisA14 GLU 23 HB2 -0.24 -0.06 0.05 -0.04 2.09 1.80 1cisA14 GLU 23 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 1cisA14 GLU 23 HG2 -0.04 0.13 -0.07 -0.04 2.34 2.32 1cisA14 GLU 23 HG3 -0.13 -0.07 -0.19 -0.04 2.34 1.91 1cisA14 TRP 24 H 0.26 0.66 0.07 -0.55 7.97 8.42 1cisA14 TRP 24 HA 0.00 0.17 0.83 -0.75 4.62 4.87 1cisA14 TRP 24 HB2 0.00 0.07 0.05 -0.04 3.23 3.31 1cisA14 TRP 24 HB3 0.00 -0.09 0.06 -0.04 3.23 3.17 1cisA14 TRP 24 HD1 0.00 -0.06 -0.15 -0.04 7.22 6.98 1cisA14 TRP 24 HE1 0.01 0.05 -0.22 -0.04 10.20 9.99 1cisA14 TRP 24 HE3 0.01 0.21 -0.56 -0.04 7.59 7.21 1cisA14 TRP 24 HZ2 0.01 0.10 -0.10 -0.04 7.44 7.42 1cisA14 TRP 24 HZ3 0.02 -0.01 -0.55 -0.04 7.13 6.55 1cisA14 TRP 24 HH2 0.02 0.08 -0.16 -0.04 7.19 7.10 1cisA14 PRO 25 HA 0.04 0.07 0.55 -0.51 4.44 4.60 1cisA14 PRO 25 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 1cisA14 PRO 25 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1cisA14 PRO 25 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 1cisA14 PRO 25 HG3 -0.07 0.10 0.03 -0.04 2.03 2.04 1cisA14 PRO 25 HD2 -0.20 0.35 -0.46 -0.04 3.68 3.33 1cisA14 PRO 25 HD3 -0.07 0.11 -0.09 -0.04 3.65 3.55 1cisA14 GLU 26 H 0.01 0.16 -0.18 -0.55 8.60 8.05 1cisA14 GLU 26 HA 0.04 0.06 0.25 -0.75 4.29 3.88 1cisA14 GLU 26 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 1cisA14 GLU 26 HB3 0.06 -0.03 0.01 -0.04 1.99 1.98 1cisA14 GLU 26 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 1cisA14 GLU 26 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1cisA14 LEU 27 H 0.17 0.20 -1.02 -0.55 8.37 7.17 1cisA14 LEU 27 HA 0.08 0.11 0.70 -0.75 4.35 4.49 1cisA14 LEU 27 HB2 0.21 0.16 0.06 -0.04 1.64 2.03 1cisA14 LEU 27 HB3 0.06 -0.12 0.04 -0.04 1.64 1.58 1cisA14 LEU 27 HG 0.29 -0.07 -0.22 -0.04 1.64 1.61 1cisA14 LEU 27 HD13 -0.15 -0.03 -0.00 -0.04 0.93 0.70 1cisA14 LEU 27 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1cisA14 VAL 28 H 0.07 0.56 0.03 -0.55 8.24 8.35 1cisA14 VAL 28 HA 0.04 -0.02 0.35 -0.75 4.13 3.75 1cisA14 VAL 28 HB 0.03 0.03 0.06 -0.04 2.12 2.21 1cisA14 VAL 28 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 1cisA14 VAL 28 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.88 1cisA14 GLY 29 H 0.02 0.67 0.29 -0.55 8.43 8.87 1cisA14 GLY 29 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1cisA14 GLY 29 HA3 0.02 0.08 0.50 -0.51 4.01 4.10 1cisA14 LYS 30 H 0.02 0.33 -0.18 -0.55 8.42 8.04 1cisA14 LYS 30 HA 0.01 0.15 0.86 -0.75 4.32 4.59 1cisA14 LYS 30 HB2 0.02 0.08 0.07 -0.04 1.87 2.00 1cisA14 LYS 30 HB3 0.01 -0.15 0.11 -0.04 1.79 1.71 1cisA14 LYS 30 HG2 0.03 0.19 -0.39 -0.04 1.46 1.25 1cisA14 LYS 30 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 1cisA14 LYS 30 HD2 0.02 -0.11 0.00 -0.04 1.69 1.56 1cisA14 LYS 30 HD3 0.02 0.05 -0.11 -0.04 1.68 1.59 1cisA14 LYS 30 HE2 0.02 -0.09 -0.02 -0.04 2.99 2.86 1cisA14 LYS 30 HE3 0.03 0.09 -0.07 -0.04 2.99 3.00 1cisA14 SER 31 H 0.00 0.12 0.19 -0.55 8.46 8.22 1cisA14 SER 31 HA -0.00 0.21 0.65 -0.75 4.49 4.59 1cisA14 SER 31 HB2 -0.01 0.07 0.17 -0.04 3.95 4.13 1cisA14 SER 31 HB3 -0.00 0.09 0.16 -0.04 3.93 4.13 1cisA14 VAL 32 H -0.01 0.69 0.39 -0.55 8.24 8.76 1cisA14 VAL 32 HA -0.03 0.08 0.40 -0.75 4.13 3.82 1cisA14 VAL 32 HB -0.02 0.13 0.06 -0.04 2.12 2.25 1cisA14 VAL 32 HG13 -0.02 0.00 0.08 -0.04 0.97 0.99 1cisA14 VAL 32 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.79 1cisA14 GLU 33 H -0.02 0.13 -0.09 -0.55 8.60 8.07 1cisA14 GLU 33 HA -0.04 0.10 0.38 -0.75 4.29 3.98 1cisA14 GLU 33 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.03 1cisA14 GLU 33 HB3 -0.02 0.07 0.02 -0.04 1.99 2.01 1cisA14 GLU 33 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1cisA14 GLU 33 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1cisA14 GLU 34 H -0.02 0.02 -0.34 -0.55 8.60 7.71 1cisA14 GLU 34 HA -0.02 0.06 0.38 -0.75 4.29 3.96 1cisA14 GLU 34 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.10 1cisA14 GLU 34 HB3 -0.01 0.07 0.13 -0.04 1.99 2.15 1cisA14 GLU 34 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1cisA14 GLU 34 HG3 0.00 0.03 -0.21 -0.04 2.34 2.13 1cisA14 ALA 35 H -0.03 0.66 -0.13 -0.55 8.40 8.35 1cisA14 ALA 35 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 1cisA14 ALA 35 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 1cisA14 LYS 36 H -0.09 0.69 -0.26 -0.55 8.42 8.20 1cisA14 LYS 36 HA -0.20 -0.01 0.38 -0.75 4.32 3.74 1cisA14 LYS 36 HB2 -0.07 0.13 0.21 -0.04 1.87 2.10 1cisA14 LYS 36 HB3 -0.09 -0.01 0.01 -0.04 1.79 1.67 1cisA14 LYS 36 HG2 -0.11 -0.05 -0.05 -0.04 1.46 1.21 1cisA14 LYS 36 HG3 -0.07 0.19 -0.09 -0.04 1.46 1.45 1cisA14 LYS 36 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 1cisA14 LYS 36 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 1cisA14 LYS 36 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 1cisA14 LYS 36 HE3 -0.05 -0.02 -0.15 -0.04 2.99 2.74 1cisA14 LYS 37 H -0.07 0.70 -0.00 -0.55 8.42 8.49 1cisA14 LYS 37 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 1cisA14 LYS 37 HB2 -0.03 0.10 0.21 -0.04 1.87 2.12 1cisA14 LYS 37 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.71 1cisA14 LYS 37 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 1cisA14 LYS 37 HG3 -0.04 0.11 0.11 -0.04 1.46 1.61 1cisA14 LYS 37 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.48 1cisA14 LYS 37 HD3 -0.02 -0.11 -0.38 -0.04 1.68 1.13 1cisA14 LYS 37 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1cisA14 LYS 37 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1cisA14 VAL 38 H -0.07 0.66 -0.39 -0.55 8.24 7.89 1cisA14 VAL 38 HA 0.04 0.01 0.50 -0.75 4.13 3.92 1cisA14 VAL 38 HB -0.05 0.17 0.14 -0.04 2.12 2.33 1cisA14 VAL 38 HG13 0.22 -0.02 -0.19 -0.04 0.97 0.94 1cisA14 VAL 38 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 1cisA14 ILE 39 H -0.32 0.86 0.11 -0.55 8.25 8.35 1cisA14 ILE 39 HA -0.59 -0.05 0.31 -0.75 4.18 3.10 1cisA14 ILE 39 HB -0.48 0.12 0.15 -0.04 1.89 1.64 1cisA14 ILE 39 HG12 -3.34 -0.04 -0.17 -0.04 1.49 -2.10 1cisA14 ILE 39 HG13 -1.55 -0.07 -0.04 -0.04 1.21 -0.49 1cisA14 ILE 39 HG23 -0.73 -0.00 -0.23 -0.04 0.93 -0.07 1cisA14 ILE 39 HD13 -0.56 -0.03 -0.27 -0.04 0.88 -0.03 1cisA14 LEU 40 H -0.13 0.71 -0.35 -0.55 8.37 8.05 1cisA14 LEU 40 HA -0.02 0.22 0.10 -0.75 4.35 3.89 1cisA14 LEU 40 HB2 -0.03 0.12 0.03 -0.04 1.64 1.72 1cisA14 LEU 40 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.47 1cisA14 LEU 40 HG -0.08 0.14 -0.09 -0.04 1.64 1.56 1cisA14 LEU 40 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.78 1cisA14 LEU 40 HD23 -0.05 0.04 0.01 -0.04 0.89 0.85 1cisA14 GLN 41 H 0.02 0.26 -0.35 -0.55 8.47 7.85 1cisA14 GLN 41 HA 0.04 -0.04 0.36 -0.75 4.36 3.97 1cisA14 GLN 41 HB2 0.09 0.13 0.25 -0.04 2.15 2.58 1cisA14 GLN 41 HB3 0.07 -0.09 0.02 -0.04 2.02 1.98 1cisA14 GLN 41 HG2 0.03 -0.07 0.06 -0.04 2.40 2.38 1cisA14 GLN 41 HG3 0.02 0.30 0.15 -0.04 2.39 2.82 1cisA14 GLN 41 HE21 0.08 0.04 0.03 -0.04 6.97 7.08 1cisA14 GLN 41 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 1cisA14 ASP 42 H 0.21 0.50 -0.28 -0.55 8.40 8.27 1cisA14 ASP 42 HA 0.14 -0.05 0.53 -0.75 4.63 4.50 1cisA14 ASP 42 HB2 0.68 0.13 0.15 -0.04 2.71 3.62 1cisA14 ASP 42 HB3 0.44 0.15 0.06 -0.04 2.70 3.30 1cisA14 LYS 43 H 0.20 0.75 -0.05 -0.55 8.42 8.77 1cisA14 LYS 43 HA 0.10 0.10 0.79 -0.75 4.32 4.56 1cisA14 LYS 43 HB2 0.28 0.07 -0.18 -0.04 1.87 2.00 1cisA14 LYS 43 HB3 0.19 0.04 0.11 -0.04 1.79 2.09 1cisA14 LYS 43 HG2 0.08 -0.15 -0.14 -0.04 1.46 1.21 1cisA14 LYS 43 HG3 0.11 -0.00 -0.02 -0.04 1.46 1.51 1cisA14 LYS 43 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.78 1cisA14 LYS 43 HD3 0.24 -0.04 -0.09 -0.04 1.68 1.76 1cisA14 LYS 43 HE2 0.11 0.09 -0.02 -0.04 2.99 3.13 1cisA14 LYS 43 HE3 0.06 -0.09 -0.23 -0.04 2.99 2.69 1cisA14 PRO 44 HA 0.01 0.05 0.47 -0.51 4.44 4.46 1cisA14 PRO 44 HB2 0.02 -0.07 0.04 -0.04 2.28 2.22 1cisA14 PRO 44 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1cisA14 PRO 44 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 1cisA14 PRO 44 HG3 0.03 0.21 0.05 -0.04 2.03 2.29 1cisA14 PRO 44 HD2 0.05 -0.05 0.13 -0.04 3.68 3.78 1cisA14 PRO 44 HD3 0.07 0.32 -0.51 -0.04 3.65 3.48 1cisA14 GLU 45 H 0.03 0.11 -0.39 -0.55 8.60 7.80 1cisA14 GLU 45 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1cisA14 GLU 45 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1cisA14 GLU 45 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1cisA14 GLU 45 HG2 0.05 -0.03 -0.07 -0.04 2.34 2.25 1cisA14 GLU 45 HG3 0.04 0.10 -0.27 -0.04 2.34 2.18 1cisA14 ALA 46 H 0.01 0.51 -0.65 -0.55 8.40 7.72 1cisA14 ALA 46 HA -0.00 0.19 0.51 -0.75 4.34 4.28 1cisA14 ALA 46 HB3 -0.03 -0.02 -0.14 -0.04 1.41 1.18 1cisA14 GLN 47 H -0.02 0.75 0.40 -0.55 8.47 9.05 1cisA14 GLN 47 HA -0.03 0.09 0.81 -0.75 4.36 4.47 1cisA14 GLN 47 HB2 -0.02 -0.03 0.06 -0.04 2.15 2.12 1cisA14 GLN 47 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 1cisA14 GLN 47 HG2 -0.02 -0.07 0.08 -0.04 2.40 2.35 1cisA14 GLN 47 HG3 -0.02 0.01 -0.33 -0.04 2.39 2.01 1cisA14 GLN 47 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.88 1cisA14 GLN 47 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 1cisA14 ILE 48 H -0.05 0.17 0.08 -0.55 8.25 7.90 1cisA14 ILE 48 HA -0.09 0.20 0.76 -0.75 4.18 4.30 1cisA14 ILE 48 HB -0.08 -0.07 0.11 -0.04 1.89 1.81 1cisA14 ILE 48 HG12 -0.08 0.11 -0.05 -0.04 1.49 1.43 1cisA14 ILE 48 HG13 -0.10 -0.06 -0.02 -0.04 1.21 0.99 1cisA14 ILE 48 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.57 1cisA14 ILE 48 HD13 -0.19 0.02 -0.26 -0.04 0.88 0.41 1cisA14 ILE 49 H -0.04 0.83 0.44 -0.55 8.25 8.94 1cisA14 ILE 49 HA -0.01 0.05 0.63 -0.75 4.18 4.09 1cisA14 ILE 49 HB 0.01 0.26 0.22 -0.04 1.89 2.34 1cisA14 ILE 49 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 1cisA14 ILE 49 HG13 -0.00 0.06 -0.18 -0.04 1.21 1.05 1cisA14 ILE 49 HG23 0.04 -0.04 -0.13 -0.04 0.93 0.75 1cisA14 ILE 49 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1cisA14 VAL 50 H -0.01 0.18 0.20 -0.55 8.24 8.06 1cisA14 VAL 50 HA -0.01 0.17 1.13 -0.75 4.13 4.67 1cisA14 VAL 50 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1cisA14 VAL 50 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1cisA14 VAL 50 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 1cisA14 LEU 51 H -0.00 0.84 0.41 -0.55 8.37 9.06 1cisA14 LEU 51 HA 0.01 0.10 0.67 -0.75 4.35 4.37 1cisA14 LEU 51 HB2 0.01 -0.10 0.10 -0.04 1.64 1.61 1cisA14 LEU 51 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 1cisA14 LEU 51 HG 0.00 0.12 -0.33 -0.04 1.64 1.39 1cisA14 LEU 51 HD13 -0.00 -0.09 -0.20 -0.04 0.93 0.59 1cisA14 LEU 51 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 1cisA14 GLU 52 H 0.00 0.06 0.10 -0.55 8.60 8.23 1cisA14 GLU 52 HA 0.00 0.49 0.85 -0.75 4.29 4.88 1cisA14 GLU 52 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 1cisA14 GLU 52 HB3 0.00 -0.15 0.22 -0.04 1.99 2.02 1cisA14 GLU 52 HG2 0.00 0.20 -0.05 -0.04 2.34 2.44 1cisA14 GLU 52 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 1cisA14 LYS 53 H 0.00 0.09 0.10 -0.55 8.42 8.06 1cisA14 LYS 53 HA 0.01 0.05 0.33 -0.75 4.32 3.95 1cisA14 LYS 53 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 1cisA14 LYS 53 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 1cisA14 LYS 53 HG2 0.00 0.04 -0.32 -0.04 1.46 1.14 1cisA14 LYS 53 HG3 0.00 -0.04 0.00 -0.04 1.46 1.39 1cisA14 LYS 53 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1cisA14 LYS 53 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1cisA14 LYS 53 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1cisA14 LYS 53 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1cisA14 GLN 54 H 0.00 0.12 0.07 -0.55 8.47 8.11 1cisA14 GLN 54 HA -0.01 0.04 0.24 -0.75 4.36 3.88 1cisA14 GLN 54 HB2 -0.00 0.01 0.14 -0.04 2.15 2.25 1cisA14 GLN 54 HB3 -0.01 0.01 0.16 -0.04 2.02 2.13 1cisA14 GLN 54 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 1cisA14 GLN 54 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.38 1cisA14 GLN 54 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 1cisA14 GLN 54 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1cisA14 ALA 55 H -0.00 0.50 0.37 -0.55 8.40 8.73 1cisA14 ALA 55 HA 0.00 0.20 0.80 -0.75 4.34 4.59 1cisA14 ALA 55 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1cisA14 VAL 56 H -0.00 0.12 -0.28 -0.55 8.24 7.53 1cisA14 VAL 56 HA 0.03 0.19 0.72 -0.75 4.13 4.32 1cisA14 VAL 56 HB 0.02 -0.02 -0.20 -0.04 2.12 1.87 1cisA14 VAL 56 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 1cisA14 VAL 56 HG23 0.07 0.02 0.07 -0.04 0.95 1.07 1cisA14 ASP 57 H -0.00 0.15 -0.28 -0.55 8.40 7.72 1cisA14 ASP 57 HA -0.05 0.18 0.51 -0.75 4.63 4.52 1cisA14 ASP 57 HB2 -0.01 0.10 0.04 -0.04 2.71 2.80 1cisA14 ASP 57 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1cisA14 ASN 58 H 0.05 0.30 -1.18 -0.55 8.53 7.15 1cisA14 ASN 58 HA 0.04 0.18 0.70 -0.75 4.76 4.93 1cisA14 ASN 58 HB2 0.03 0.04 -0.08 -0.04 2.88 2.82 1cisA14 ASN 58 HB3 0.02 0.07 -0.20 -0.04 2.79 2.65 1cisA14 ASN 58 HD21 0.01 0.02 -0.29 -0.04 7.03 6.73 1cisA14 ASN 58 HD22 0.02 0.51 -0.18 -0.04 7.74 8.05 1cisA14 ALA 59 H 0.06 0.07 -0.03 -0.55 8.40 7.95 1cisA14 ALA 59 HA 0.05 0.21 0.74 -0.75 4.34 4.59 1cisA14 ALA 59 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 1cisA14 TYR 60 H 0.15 0.27 -0.40 -0.55 8.29 7.76 1cisA14 TYR 60 HA 0.01 0.15 0.81 -0.75 4.56 4.78 1cisA14 TYR 60 HB2 0.02 -0.01 -0.05 -0.04 3.06 2.98 1cisA14 TYR 60 HB3 0.02 0.09 -0.05 -0.04 2.98 3.00 1cisA14 TYR 60 HD2 0.03 0.12 -0.04 -0.04 7.15 7.21 1cisA14 TYR 60 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 1cisA14 ALA 61 H -1.22 0.11 0.08 -0.55 8.40 6.83 1cisA14 ALA 61 HA -0.08 0.19 0.77 -0.75 4.34 4.46 1cisA14 ALA 61 HB3 -0.27 0.02 0.09 -0.04 1.41 1.21 1cisA14 GLU 62 H -0.09 0.05 0.09 -0.55 8.60 8.11 1cisA14 GLU 62 HA 0.09 0.17 0.52 -0.75 4.29 4.32 1cisA14 GLU 62 HB2 0.06 -0.04 0.15 -0.04 2.09 2.22 1cisA14 GLU 62 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1cisA14 GLU 62 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1cisA14 GLU 62 HG3 -0.01 0.02 -0.34 -0.04 2.34 1.96 1cisA14 TYR 63 H 0.18 0.14 0.10 -0.55 8.29 8.16 1cisA14 TYR 63 HA 0.16 0.18 0.80 -0.75 4.56 4.94 1cisA14 TYR 63 HB2 0.08 0.06 0.01 -0.04 3.06 3.16 1cisA14 TYR 63 HB3 0.05 -0.00 0.18 -0.04 2.98 3.16 1cisA14 TYR 63 HD2 0.06 -0.03 0.00 -0.04 7.15 7.14 1cisA14 TYR 63 HE2 0.05 -0.10 0.02 -0.04 6.85 6.78 1cisA14 ARG 64 H -0.18 0.29 0.04 -0.55 8.46 8.06 1cisA14 ARG 64 HA -0.23 0.17 0.91 -0.75 4.34 4.44 1cisA14 ARG 64 HB2 -0.11 0.06 0.18 -0.04 1.90 1.98 1cisA14 ARG 64 HB3 -0.12 -0.02 0.06 -0.04 1.80 1.69 1cisA14 ARG 64 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.46 1cisA14 ARG 64 HG3 -0.11 0.01 -0.15 -0.04 1.67 1.38 1cisA14 ARG 64 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.07 1cisA14 ARG 64 HD3 -0.08 0.03 -0.02 -0.04 3.22 3.11 1cisA14 ILE 65 H -0.44 0.29 0.05 -0.55 8.25 7.60 1cisA14 ILE 65 HA -0.39 0.02 0.33 -0.75 4.18 3.39 1cisA14 ILE 65 HB 0.30 -0.00 0.11 -0.04 1.89 2.25 1cisA14 ILE 65 HG12 0.06 0.04 -0.16 -0.04 1.49 1.39 1cisA14 ILE 65 HG13 0.16 0.02 0.11 -0.04 1.21 1.46 1cisA14 ILE 65 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1cisA14 ILE 65 HD13 0.15 0.00 0.01 -0.04 0.88 0.99 1cisA14 ASP 66 H -0.13 -0.08 -0.77 -0.55 8.40 6.87 1cisA14 ASP 66 HA -0.01 0.17 0.45 -0.75 4.63 4.48 1cisA14 ASP 66 HB2 -0.04 -0.04 -0.03 -0.04 2.71 2.56 1cisA14 ASP 66 HB3 -0.02 0.13 0.11 -0.04 2.70 2.89 1cisA14 ARG 67 H -0.09 0.56 -0.14 -0.55 8.46 8.23 1cisA14 ARG 67 HA -0.01 0.20 0.98 -0.75 4.34 4.75 1cisA14 ARG 67 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 1cisA14 ARG 67 HB3 0.04 0.06 -0.06 -0.04 1.80 1.79 1cisA14 ARG 67 HG2 -0.03 -0.00 -0.18 -0.04 1.67 1.42 1cisA14 ARG 67 HG3 -0.03 -0.10 -0.00 -0.04 1.67 1.49 1cisA14 ARG 67 HD2 0.01 0.07 -0.02 -0.04 3.22 3.23 1cisA14 ARG 67 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1cisA14 VAL 68 H -0.01 0.60 0.33 -0.55 8.24 8.61 1cisA14 VAL 68 HA 0.08 0.34 1.01 -0.75 4.13 4.80 1cisA14 VAL 68 HB -0.16 -0.08 -0.07 -0.04 2.12 1.77 1cisA14 VAL 68 HG13 -0.28 -0.01 -0.35 -0.04 0.97 0.30 1cisA14 VAL 68 HG23 -0.00 -0.02 -0.30 -0.04 0.95 0.60 1cisA14 ARG 69 H 0.05 0.76 0.41 -0.55 8.46 9.14 1cisA14 ARG 69 HA 0.00 0.12 0.94 -0.75 4.34 4.64 1cisA14 ARG 69 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 1cisA14 ARG 69 HB3 -0.01 -0.08 -0.10 -0.04 1.80 1.58 1cisA14 ARG 69 HG2 0.06 -0.04 -0.11 -0.04 1.67 1.54 1cisA14 ARG 69 HG3 0.03 0.20 -0.07 -0.04 1.67 1.79 1cisA14 ARG 69 HD2 -0.18 0.03 -0.07 -0.04 3.22 2.96 1cisA14 ARG 69 HD3 -0.15 -0.05 -0.09 -0.04 3.22 2.88 1cisA14 LEU 70 H -0.02 0.68 0.35 -0.55 8.37 8.84 1cisA14 LEU 70 HA -0.01 0.09 0.85 -0.75 4.35 4.53 1cisA14 LEU 70 HB2 -0.05 0.27 0.11 -0.04 1.64 1.93 1cisA14 LEU 70 HB3 -0.03 -0.11 -0.07 -0.04 1.64 1.39 1cisA14 LEU 70 HG -0.12 0.06 -0.16 -0.04 1.64 1.38 1cisA14 LEU 70 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.60 1cisA14 LEU 70 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.70 1cisA14 ALA 71 H 0.01 0.24 0.05 -0.55 8.40 8.15 1cisA14 ALA 71 HA 0.00 0.33 0.61 -0.75 4.34 4.53 1cisA14 ALA 71 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 1cisA14 VAL 72 H -0.00 0.68 0.18 -0.55 8.24 8.55 1cisA14 VAL 72 HA 0.00 0.03 0.86 -0.75 4.13 4.27 1cisA14 VAL 72 HB -0.00 -0.18 -0.11 -0.04 2.12 1.79 1cisA14 VAL 72 HG13 -0.01 -0.02 -0.42 -0.04 0.97 0.48 1cisA14 VAL 72 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.90 1cisA14 ASP 73 H 0.00 0.27 0.13 -0.55 8.40 8.25 1cisA14 ASP 73 HA 0.00 0.21 0.78 -0.75 4.63 4.87 1cisA14 ASP 73 HB2 0.00 0.01 0.21 -0.04 2.71 2.89 1cisA14 ASP 73 HB3 0.00 0.12 0.07 -0.04 2.70 2.85 1cisA14 LYS 74 H 0.00 0.18 0.17 -0.55 8.42 8.22 1cisA14 LYS 74 HA -0.00 0.21 0.64 -0.75 4.32 4.42 1cisA14 LYS 74 HB2 0.00 0.01 0.08 -0.04 1.87 1.91 1cisA14 LYS 74 HB3 0.00 0.06 0.12 -0.04 1.79 1.94 1cisA14 LYS 74 HG2 0.00 -0.06 0.09 -0.04 1.46 1.46 1cisA14 LYS 74 HG3 0.00 0.06 0.05 -0.04 1.46 1.52 1cisA14 LYS 74 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 1cisA14 LYS 74 HD3 0.00 -0.04 -0.24 -0.04 1.68 1.36 1cisA14 LYS 74 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1cisA14 LYS 74 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1cisA14 LEU 75 H 0.00 -0.02 -0.22 -0.55 8.37 7.59 1cisA14 LEU 75 HA -0.00 0.27 0.74 -0.75 4.35 4.60 1cisA14 LEU 75 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 1cisA14 LEU 75 HB3 0.00 0.07 0.14 -0.04 1.64 1.81 1cisA14 LEU 75 HG 0.00 -0.16 -0.20 -0.04 1.64 1.24 1cisA14 LEU 75 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 1cisA14 LEU 75 HD23 -0.00 0.05 -0.05 -0.04 0.89 0.85 1cisA14 ASP 76 H -0.00 0.28 -0.72 -0.55 8.40 7.41 1cisA14 ASP 76 HA -0.01 0.10 0.18 -0.75 4.63 4.15 1cisA14 ASP 76 HB2 -0.01 -0.11 0.17 -0.04 2.71 2.72 1cisA14 ASP 76 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 1cisA14 ASN 77 H -0.00 -0.10 -0.47 -0.55 8.53 7.41 1cisA14 ASN 77 HA -0.00 0.20 1.03 -0.75 4.76 5.23 1cisA14 ASN 77 HB2 0.00 0.08 -0.13 -0.04 2.88 2.79 1cisA14 ASN 77 HB3 0.00 0.07 -0.07 -0.04 2.79 2.75 1cisA14 ASN 77 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.86 1cisA14 ASN 77 HD22 0.01 0.11 -0.27 -0.04 7.74 7.55 1cisA14 ILE 78 H 0.00 0.74 0.19 -0.55 8.25 8.64 1cisA14 ILE 78 HA 0.01 0.01 0.44 -0.75 4.18 3.89 1cisA14 ILE 78 HB 0.02 -0.07 0.28 -0.04 1.89 2.09 1cisA14 ILE 78 HG12 0.00 0.13 -0.06 -0.04 1.49 1.52 1cisA14 ILE 78 HG13 0.01 -0.00 -0.08 -0.04 1.21 1.09 1cisA14 ILE 78 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.68 1cisA14 ILE 78 HD13 -0.02 -0.06 -0.21 -0.04 0.88 0.56 1cisA14 ALA 79 H 0.01 0.46 0.63 -0.55 8.40 8.95 1cisA14 ALA 79 HA 0.01 0.06 0.58 -0.75 4.34 4.24 1cisA14 ALA 79 HB3 0.01 -0.02 -0.11 -0.04 1.41 1.25 1cisA14 GLN 80 H 0.02 0.53 0.21 -0.55 8.47 8.69 1cisA14 GLN 80 HA 0.02 0.20 0.93 -0.75 4.36 4.76 1cisA14 GLN 80 HB2 0.02 -0.09 -0.11 -0.04 2.15 1.93 1cisA14 GLN 80 HB3 0.02 0.07 -0.18 -0.04 2.02 1.90 1cisA14 GLN 80 HG2 0.02 -0.05 0.15 -0.04 2.40 2.48 1cisA14 GLN 80 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1cisA14 GLN 80 HE21 0.01 -0.06 0.02 -0.04 6.97 6.89 1cisA14 GLN 80 HE22 0.00 0.05 0.03 -0.04 7.69 7.72 1cisA14 VAL 81 H 0.03 0.11 0.10 -0.55 8.24 7.94 1cisA14 VAL 81 HA 0.09 0.14 0.25 -0.75 4.13 3.86 1cisA14 VAL 81 HB 0.03 -0.01 0.17 -0.04 2.12 2.27 1cisA14 VAL 81 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1cisA14 VAL 81 HG23 0.02 0.00 0.10 -0.04 0.95 1.04 1cisA14 PRO 82 HA 0.10 0.08 0.40 -0.51 4.44 4.51 1cisA14 PRO 82 HB2 0.04 0.19 0.09 -0.04 2.28 2.56 1cisA14 PRO 82 HB3 0.05 -0.17 0.21 -0.04 2.02 2.07 1cisA14 PRO 82 HG2 0.46 -0.04 -0.02 -0.04 2.03 2.39 1cisA14 PRO 82 HG3 0.09 0.01 0.03 -0.04 2.03 2.12 1cisA14 PRO 82 HD2 0.25 0.01 0.11 -0.04 3.68 4.01 1cisA14 PRO 82 HD3 0.12 0.31 0.27 -0.04 3.65 4.31 1cisA14 ARG 83 H 0.16 0.41 0.33 -0.55 8.46 8.80 1cisA14 ARG 83 HA 0.42 0.26 0.91 -0.75 4.34 5.17 1cisA14 ARG 83 HB2 0.10 -0.03 -0.04 -0.04 1.90 1.89 1cisA14 ARG 83 HB3 0.10 -0.02 0.15 -0.04 1.80 1.99 1cisA14 ARG 83 HG2 0.10 0.08 -0.38 -0.04 1.67 1.43 1cisA14 ARG 83 HG3 0.10 0.08 -0.39 -0.04 1.67 1.41 1cisA14 ARG 83 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.11 1cisA14 ARG 83 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1cisA14 VAL 84 H 0.27 0.37 0.26 -0.55 8.24 8.59 1cisA14 VAL 84 HA 0.25 0.08 0.55 -0.75 4.13 4.25 1cisA14 VAL 84 HB 0.30 -0.13 0.25 -0.04 2.12 2.50 1cisA14 VAL 84 HG13 0.17 0.03 0.05 -0.04 0.97 1.18 1cisA14 VAL 84 HG23 0.32 0.04 0.13 -0.04 0.95 1.40 1cisA14 GLY 85 H 0.39 0.02 0.04 -0.55 8.43 8.34 1cisA14 GLY 85 HA2 0.11 0.17 0.28 -0.51 4.01 4.07 1cisA14 GLY 85 HA3 0.03 -0.10 0.10 -0.51 4.01 3.52