============================================================================= 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 12.057 1.211 -3.054 -99.200 -91.000 TRP6 5 1.020 10.210 1.652 -4.401 -99.200 -91.000 TYR 41 0.840 7.983 11.461 -15.893 -99.200 -91.000 TYR 44 0.840 0.362 6.303 -8.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cisA2 MET 20 HA -0.01 -0.07 0.19 -0.75 4.52 3.88 1cisA2 MET 20 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.08 1cisA2 MET 20 HB3 0.05 0.10 0.24 -0.04 2.03 2.38 1cisA2 MET 20 HG2 0.04 0.12 0.15 -0.04 2.63 2.90 1cisA2 MET 20 HG3 0.03 -0.05 0.13 -0.04 2.56 2.63 1cisA2 MET 20 HE3 0.03 0.00 0.03 -0.04 2.10 2.11 1cisA2 LYS 21 H -0.02 0.13 0.12 -0.55 8.42 8.09 1cisA2 LYS 21 HA -0.25 0.05 0.86 -0.75 4.32 4.22 1cisA2 LYS 21 HB2 -0.22 -0.01 0.05 -0.04 1.87 1.65 1cisA2 LYS 21 HB3 -0.71 0.02 -0.06 -0.04 1.79 1.00 1cisA2 LYS 21 HG2 -0.75 -0.04 0.22 -0.04 1.46 0.85 1cisA2 LYS 21 HG3 -0.31 0.00 0.12 -0.04 1.46 1.22 1cisA2 LYS 21 HD2 -0.32 -0.06 0.13 -0.04 1.69 1.40 1cisA2 LYS 21 HD3 -0.22 -0.02 0.02 -0.04 1.68 1.42 1cisA2 LYS 21 HE2 -1.85 0.09 -0.11 -0.04 2.99 1.08 1cisA2 LYS 21 HE3 -0.31 -0.19 0.05 -0.04 2.99 2.50 1cisA2 THR 22 H -0.43 0.03 0.25 -0.55 8.28 7.59 1cisA2 THR 22 HA -0.09 0.25 0.79 -0.75 4.39 4.58 1cisA2 THR 22 HB 0.03 -0.10 0.07 -0.04 4.32 4.28 1cisA2 THR 22 HG23 0.01 0.05 -0.15 -0.04 1.22 1.08 1cisA2 GLU 23 H -0.66 -0.03 0.23 -0.55 8.60 7.59 1cisA2 GLU 23 HA 0.00 0.34 1.01 -0.75 4.29 4.89 1cisA2 GLU 23 HB2 -0.18 -0.04 0.10 -0.04 2.09 1.92 1cisA2 GLU 23 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.91 1cisA2 GLU 23 HG2 0.00 0.06 -0.10 -0.04 2.34 2.26 1cisA2 GLU 23 HG3 -0.09 -0.06 -0.10 -0.04 2.34 2.05 1cisA2 TRP 24 H 0.40 0.68 0.07 -0.55 7.97 8.57 1cisA2 TRP 24 HA 0.01 0.19 0.91 -0.75 4.62 4.97 1cisA2 TRP 24 HB2 0.01 0.11 0.12 -0.04 3.23 3.43 1cisA2 TRP 24 HB3 0.00 -0.14 0.09 -0.04 3.23 3.14 1cisA2 TRP 24 HD1 0.01 -0.06 -0.13 -0.04 7.22 7.00 1cisA2 TRP 24 HE1 0.01 0.05 -0.29 -0.04 10.20 9.92 1cisA2 TRP 24 HE3 0.01 0.36 -0.25 -0.04 7.59 7.67 1cisA2 TRP 24 HZ2 0.01 0.10 -0.10 -0.04 7.44 7.41 1cisA2 TRP 24 HZ3 0.02 -0.03 -0.18 -0.04 7.13 6.91 1cisA2 TRP 24 HH2 0.02 0.11 -0.06 -0.04 7.19 7.22 1cisA2 PRO 25 HA 0.05 0.08 0.58 -0.51 4.44 4.64 1cisA2 PRO 25 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1cisA2 PRO 25 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1cisA2 PRO 25 HG2 -0.05 -0.00 0.11 -0.04 2.03 2.05 1cisA2 PRO 25 HG3 -0.05 0.09 0.04 -0.04 2.03 2.06 1cisA2 PRO 25 HD2 -0.16 0.43 -0.07 -0.04 3.68 3.84 1cisA2 PRO 25 HD3 -0.05 0.07 -0.24 -0.04 3.65 3.38 1cisA2 GLU 26 H 0.02 0.17 -0.11 -0.55 8.60 8.13 1cisA2 GLU 26 HA 0.04 0.06 0.26 -0.75 4.29 3.89 1cisA2 GLU 26 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1cisA2 GLU 26 HB3 0.12 -0.01 -0.03 -0.04 1.99 2.03 1cisA2 GLU 26 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 1cisA2 GLU 26 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 1cisA2 LEU 27 H 0.18 0.14 -0.85 -0.55 8.37 7.28 1cisA2 LEU 27 HA 0.08 0.07 0.59 -0.75 4.35 4.34 1cisA2 LEU 27 HB2 0.17 0.17 0.04 -0.04 1.64 1.99 1cisA2 LEU 27 HB3 0.05 -0.10 0.03 -0.04 1.64 1.58 1cisA2 LEU 27 HG 0.32 -0.08 -0.15 -0.04 1.64 1.69 1cisA2 LEU 27 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.71 1cisA2 LEU 27 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1cisA2 VAL 28 H 0.07 0.59 -0.01 -0.55 8.24 8.34 1cisA2 VAL 28 HA 0.04 -0.00 0.35 -0.75 4.13 3.76 1cisA2 VAL 28 HB 0.03 0.03 0.09 -0.04 2.12 2.23 1cisA2 VAL 28 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1cisA2 VAL 28 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.84 1cisA2 GLY 29 H 0.02 0.59 0.34 -0.55 8.43 8.84 1cisA2 GLY 29 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 1cisA2 GLY 29 HA3 0.01 0.13 0.67 -0.51 4.01 4.32 1cisA2 LYS 30 H 0.02 0.52 -0.04 -0.55 8.42 8.37 1cisA2 LYS 30 HA 0.01 0.15 0.84 -0.75 4.32 4.57 1cisA2 LYS 30 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 1cisA2 LYS 30 HB3 0.01 -0.14 0.14 -0.04 1.79 1.76 1cisA2 LYS 30 HG2 0.02 -0.01 -0.46 -0.04 1.46 0.97 1cisA2 LYS 30 HG3 0.03 0.16 -0.20 -0.04 1.46 1.42 1cisA2 LYS 30 HD2 0.02 -0.09 -0.01 -0.04 1.69 1.56 1cisA2 LYS 30 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1cisA2 LYS 30 HE2 0.04 -0.07 -0.03 -0.04 2.99 2.89 1cisA2 LYS 30 HE3 0.03 -0.08 -0.03 -0.04 2.99 2.87 1cisA2 SER 31 H -0.00 0.10 0.18 -0.55 8.46 8.20 1cisA2 SER 31 HA -0.01 0.21 0.65 -0.75 4.49 4.58 1cisA2 SER 31 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1cisA2 SER 31 HB3 -0.01 0.09 0.14 -0.04 3.93 4.11 1cisA2 VAL 32 H -0.02 0.67 0.39 -0.55 8.24 8.73 1cisA2 VAL 32 HA -0.04 0.10 0.46 -0.75 4.13 3.90 1cisA2 VAL 32 HB -0.03 0.14 0.01 -0.04 2.12 2.20 1cisA2 VAL 32 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 1cisA2 VAL 32 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1cisA2 GLU 33 H -0.03 0.15 0.03 -0.55 8.60 8.21 1cisA2 GLU 33 HA -0.04 0.10 0.35 -0.75 4.29 3.95 1cisA2 GLU 33 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.07 1cisA2 GLU 33 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1cisA2 GLU 33 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.33 1cisA2 GLU 33 HG3 -0.02 0.05 0.03 -0.04 2.34 2.37 1cisA2 GLU 34 H -0.02 0.02 -0.43 -0.55 8.60 7.62 1cisA2 GLU 34 HA -0.02 0.07 0.44 -0.75 4.29 4.03 1cisA2 GLU 34 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1cisA2 GLU 34 HB3 -0.00 0.06 0.02 -0.04 1.99 2.02 1cisA2 GLU 34 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1cisA2 GLU 34 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 1cisA2 ALA 35 H -0.04 0.57 -0.12 -0.55 8.40 8.26 1cisA2 ALA 35 HA -0.07 -0.03 0.35 -0.75 4.34 3.84 1cisA2 ALA 35 HB3 -0.08 0.05 0.09 -0.04 1.41 1.42 1cisA2 LYS 36 H -0.10 0.63 -0.37 -0.55 8.42 8.03 1cisA2 LYS 36 HA -0.21 0.01 0.36 -0.75 4.32 3.72 1cisA2 LYS 36 HB2 -0.07 0.14 0.18 -0.04 1.87 2.07 1cisA2 LYS 36 HB3 -0.09 0.00 -0.03 -0.04 1.79 1.63 1cisA2 LYS 36 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.20 1cisA2 LYS 36 HG3 -0.08 0.14 -0.19 -0.04 1.46 1.29 1cisA2 LYS 36 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1cisA2 LYS 36 HD3 -0.07 0.06 -0.04 -0.04 1.68 1.59 1cisA2 LYS 36 HE2 -0.05 0.08 -0.12 -0.04 2.99 2.85 1cisA2 LYS 36 HE3 -0.05 -0.11 -0.18 -0.04 2.99 2.60 1cisA2 LYS 37 H -0.06 0.63 0.00 -0.55 8.42 8.43 1cisA2 LYS 37 HA -0.04 0.01 0.39 -0.75 4.32 3.93 1cisA2 LYS 37 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.86 1cisA2 LYS 37 HB3 -0.03 0.14 0.26 -0.04 1.79 2.11 1cisA2 LYS 37 HG2 -0.02 -0.06 0.19 -0.04 1.46 1.53 1cisA2 LYS 37 HG3 -0.01 0.06 -0.15 -0.04 1.46 1.32 1cisA2 LYS 37 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1cisA2 LYS 37 HD3 0.00 0.00 -0.08 -0.04 1.68 1.57 1cisA2 LYS 37 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.92 1cisA2 LYS 37 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1cisA2 VAL 38 H -0.06 0.66 -0.33 -0.55 8.24 7.97 1cisA2 VAL 38 HA 0.05 -0.02 0.37 -0.75 4.13 3.78 1cisA2 VAL 38 HB -0.05 0.19 0.17 -0.04 2.12 2.39 1cisA2 VAL 38 HG13 0.29 -0.02 -0.18 -0.04 0.97 1.02 1cisA2 VAL 38 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 1cisA2 ILE 39 H -0.31 0.83 0.04 -0.55 8.25 8.26 1cisA2 ILE 39 HA -0.40 -0.06 0.28 -0.75 4.18 3.24 1cisA2 ILE 39 HB -0.43 0.11 0.17 -0.04 1.89 1.71 1cisA2 ILE 39 HG12 -3.15 -0.05 -0.13 -0.04 1.49 -1.88 1cisA2 ILE 39 HG13 -1.38 -0.04 0.01 -0.04 1.21 -0.25 1cisA2 ILE 39 HG23 -0.61 -0.00 -0.19 -0.04 0.93 0.09 1cisA2 ILE 39 HD13 -0.59 -0.04 -0.29 -0.04 0.88 -0.08 1cisA2 LEU 40 H -0.10 0.69 -0.39 -0.55 8.37 8.02 1cisA2 LEU 40 HA -0.01 0.19 0.21 -0.75 4.35 3.99 1cisA2 LEU 40 HB2 -0.02 0.09 0.14 -0.04 1.64 1.80 1cisA2 LEU 40 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 1cisA2 LEU 40 HG -0.08 0.15 -0.05 -0.04 1.64 1.63 1cisA2 LEU 40 HD13 -0.03 -0.05 -0.02 -0.04 0.93 0.79 1cisA2 LEU 40 HD23 -0.04 0.06 0.00 -0.04 0.89 0.87 1cisA2 GLN 41 H 0.02 0.60 -0.04 -0.55 8.47 8.50 1cisA2 GLN 41 HA 0.04 -0.06 0.35 -0.75 4.36 3.94 1cisA2 GLN 41 HB2 0.09 0.12 0.24 -0.04 2.15 2.55 1cisA2 GLN 41 HB3 0.07 -0.10 0.03 -0.04 2.02 1.98 1cisA2 GLN 41 HG2 0.03 -0.08 0.04 -0.04 2.40 2.34 1cisA2 GLN 41 HG3 0.02 0.29 0.06 -0.04 2.39 2.72 1cisA2 GLN 41 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 1cisA2 GLN 41 HE22 0.04 -0.06 -0.04 -0.04 7.69 7.58 1cisA2 ASP 42 H 0.19 0.58 -0.35 -0.55 8.40 8.27 1cisA2 ASP 42 HA 0.13 -0.05 0.58 -0.75 4.63 4.53 1cisA2 ASP 42 HB2 0.62 0.12 0.11 -0.04 2.71 3.53 1cisA2 ASP 42 HB3 0.42 0.16 0.05 -0.04 2.70 3.29 1cisA2 LYS 43 H 0.21 0.72 -0.00 -0.55 8.42 8.79 1cisA2 LYS 43 HA 0.11 0.08 0.81 -0.75 4.32 4.56 1cisA2 LYS 43 HB2 0.29 0.07 -0.11 -0.04 1.87 2.08 1cisA2 LYS 43 HB3 0.20 0.05 0.17 -0.04 1.79 2.16 1cisA2 LYS 43 HG2 0.08 -0.13 -0.03 -0.04 1.46 1.33 1cisA2 LYS 43 HG3 0.10 -0.03 0.03 -0.04 1.46 1.53 1cisA2 LYS 43 HD2 0.16 -0.02 0.04 -0.04 1.69 1.83 1cisA2 LYS 43 HD3 0.29 -0.06 0.00 -0.04 1.68 1.87 1cisA2 LYS 43 HE2 0.05 -0.14 0.06 -0.04 2.99 2.93 1cisA2 LYS 43 HE3 0.08 0.09 -0.19 -0.04 2.99 2.93 1cisA2 PRO 44 HA 0.02 0.07 0.42 -0.51 4.44 4.44 1cisA2 PRO 44 HB2 0.02 -0.06 -0.00 -0.04 2.28 2.19 1cisA2 PRO 44 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1cisA2 PRO 44 HG2 0.03 -0.11 0.08 -0.04 2.03 1.99 1cisA2 PRO 44 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1cisA2 PRO 44 HD2 0.06 0.13 0.10 -0.04 3.68 3.93 1cisA2 PRO 44 HD3 0.06 0.34 -0.23 -0.04 3.65 3.78 1cisA2 GLU 45 H 0.03 0.11 -0.27 -0.55 8.60 7.91 1cisA2 GLU 45 HA 0.00 0.08 0.52 -0.75 4.29 4.14 1cisA2 GLU 45 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1cisA2 GLU 45 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1cisA2 GLU 45 HG2 0.03 0.04 -0.11 -0.04 2.34 2.26 1cisA2 GLU 45 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.19 1cisA2 ALA 46 H 0.01 0.58 -0.54 -0.55 8.40 7.90 1cisA2 ALA 46 HA -0.00 0.33 0.46 -0.75 4.34 4.38 1cisA2 ALA 46 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.22 1cisA2 GLN 47 H -0.02 0.78 0.31 -0.55 8.47 8.99 1cisA2 GLN 47 HA -0.03 0.10 0.64 -0.75 4.36 4.32 1cisA2 GLN 47 HB2 -0.02 -0.15 0.20 -0.04 2.15 2.13 1cisA2 GLN 47 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.98 1cisA2 GLN 47 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 1cisA2 GLN 47 HG3 -0.02 0.26 -0.09 -0.04 2.39 2.50 1cisA2 GLN 47 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.89 1cisA2 GLN 47 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.55 1cisA2 ILE 48 H -0.05 0.45 -0.05 -0.55 8.25 8.05 1cisA2 ILE 48 HA -0.09 0.23 0.60 -0.75 4.18 4.17 1cisA2 ILE 48 HB -0.08 -0.06 0.12 -0.04 1.89 1.82 1cisA2 ILE 48 HG12 -0.15 -0.02 -0.26 -0.04 1.49 1.02 1cisA2 ILE 48 HG13 -0.09 0.32 -0.09 -0.04 1.21 1.31 1cisA2 ILE 48 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1cisA2 ILE 48 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 1cisA2 ILE 49 H -0.04 0.71 0.43 -0.55 8.25 8.81 1cisA2 ILE 49 HA -0.01 0.05 0.57 -0.75 4.18 4.03 1cisA2 ILE 49 HB 0.02 0.03 0.05 -0.04 1.89 1.95 1cisA2 ILE 49 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 1cisA2 ILE 49 HG13 0.00 0.21 -0.15 -0.04 1.21 1.23 1cisA2 ILE 49 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.81 1cisA2 ILE 49 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1cisA2 VAL 50 H -0.01 0.21 0.23 -0.55 8.24 8.12 1cisA2 VAL 50 HA -0.03 0.17 1.13 -0.75 4.13 4.65 1cisA2 VAL 50 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 1cisA2 VAL 50 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1cisA2 VAL 50 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1cisA2 LEU 51 H -0.03 0.89 0.42 -0.55 8.37 9.11 1cisA2 LEU 51 HA -0.03 0.09 0.61 -0.75 4.35 4.27 1cisA2 LEU 51 HB2 -0.08 -0.06 0.16 -0.04 1.64 1.61 1cisA2 LEU 51 HB3 -0.08 -0.01 -0.19 -0.04 1.64 1.32 1cisA2 LEU 51 HG -0.05 0.17 -0.37 -0.04 1.64 1.34 1cisA2 LEU 51 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1cisA2 LEU 51 HD23 -0.08 -0.02 -0.35 -0.04 0.89 0.40 1cisA2 GLU 52 H -0.05 0.09 0.15 -0.55 8.60 8.25 1cisA2 GLU 52 HA -0.02 0.31 0.75 -0.75 4.29 4.57 1cisA2 GLU 52 HB2 -0.03 0.05 0.15 -0.04 2.09 2.22 1cisA2 GLU 52 HB3 -0.02 -0.16 0.20 -0.04 1.99 1.98 1cisA2 GLU 52 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.36 1cisA2 GLU 52 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1cisA2 LYS 53 H -0.02 0.07 0.12 -0.55 8.42 8.04 1cisA2 LYS 53 HA -0.01 0.08 0.31 -0.75 4.32 3.95 1cisA2 LYS 53 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 1cisA2 LYS 53 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 1cisA2 LYS 53 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 1cisA2 LYS 53 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 1cisA2 LYS 53 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1cisA2 LYS 53 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.67 1cisA2 LYS 53 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1cisA2 LYS 53 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1cisA2 GLN 54 H -0.01 0.12 0.05 -0.55 8.47 8.08 1cisA2 GLN 54 HA -0.03 0.09 0.27 -0.75 4.36 3.94 1cisA2 GLN 54 HB2 -0.01 0.03 0.19 -0.04 2.15 2.33 1cisA2 GLN 54 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1cisA2 GLN 54 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 1cisA2 GLN 54 HG3 -0.00 0.04 0.08 -0.04 2.39 2.46 1cisA2 GLN 54 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 1cisA2 GLN 54 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1cisA2 ALA 55 H -0.04 0.72 0.29 -0.55 8.40 8.82 1cisA2 ALA 55 HA -0.02 0.15 0.69 -0.75 4.34 4.41 1cisA2 ALA 55 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1cisA2 VAL 56 H -0.03 0.29 -0.42 -0.55 8.24 7.53 1cisA2 VAL 56 HA -0.04 0.07 0.95 -0.75 4.13 4.36 1cisA2 VAL 56 HB -0.04 -0.02 0.02 -0.04 2.12 2.03 1cisA2 VAL 56 HG13 0.05 0.00 -0.16 -0.04 0.97 0.83 1cisA2 VAL 56 HG23 -0.28 -0.01 -0.15 -0.04 0.95 0.47 1cisA2 ASP 57 H 0.04 0.13 0.16 -0.55 8.40 8.18 1cisA2 ASP 57 HA 0.03 0.24 0.74 -0.75 4.63 4.89 1cisA2 ASP 57 HB2 0.04 -0.04 -0.02 -0.04 2.71 2.65 1cisA2 ASP 57 HB3 0.02 0.02 0.08 -0.04 2.70 2.79 1cisA2 ASN 58 H 0.04 0.18 0.06 -0.55 8.53 8.26 1cisA2 ASN 58 HA 0.07 0.23 0.57 -0.75 4.76 4.87 1cisA2 ASN 58 HB2 0.03 -0.02 0.15 -0.04 2.88 2.99 1cisA2 ASN 58 HB3 0.03 0.05 0.17 -0.04 2.79 3.00 1cisA2 ASN 58 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1cisA2 ASN 58 HD22 0.02 0.00 0.02 -0.04 7.74 7.75 1cisA2 ALA 59 H 0.08 0.24 -1.19 -0.55 8.40 6.99 1cisA2 ALA 59 HA 0.04 0.16 0.70 -0.75 4.34 4.49 1cisA2 ALA 59 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 1cisA2 TYR 60 H 0.16 0.04 0.09 -0.55 8.29 8.03 1cisA2 TYR 60 HA 0.00 0.12 0.62 -0.75 4.56 4.55 1cisA2 TYR 60 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 1cisA2 TYR 60 HB3 0.01 0.08 0.17 -0.04 2.98 3.20 1cisA2 TYR 60 HD2 0.01 0.12 0.02 -0.04 7.15 7.25 1cisA2 TYR 60 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1cisA2 ALA 61 H -2.01 0.05 0.12 -0.55 8.40 6.01 1cisA2 ALA 61 HA -0.26 0.08 0.44 -0.75 4.34 3.85 1cisA2 ALA 61 HB3 -0.58 -0.00 0.09 -0.04 1.41 0.87 1cisA2 GLU 62 H -0.10 0.06 0.06 -0.55 8.60 8.08 1cisA2 GLU 62 HA 0.08 0.24 0.68 -0.75 4.29 4.52 1cisA2 GLU 62 HB2 0.06 -0.14 0.16 -0.04 2.09 2.13 1cisA2 GLU 62 HB3 0.03 0.09 -0.00 -0.04 1.99 2.07 1cisA2 GLU 62 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1cisA2 GLU 62 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 1cisA2 TYR 63 H 0.15 0.13 0.09 -0.55 8.29 8.11 1cisA2 TYR 63 HA 0.05 0.03 0.52 -0.75 4.56 4.40 1cisA2 TYR 63 HB2 0.03 0.05 0.08 -0.04 3.06 3.17 1cisA2 TYR 63 HB3 0.02 -0.01 0.16 -0.04 2.98 3.12 1cisA2 TYR 63 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1cisA2 TYR 63 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 1cisA2 ARG 64 H -0.43 0.31 0.19 -0.55 8.46 7.98 1cisA2 ARG 64 HA -0.25 0.12 0.85 -0.75 4.34 4.31 1cisA2 ARG 64 HB2 -0.14 0.13 0.19 -0.04 1.90 2.04 1cisA2 ARG 64 HB3 -0.13 -0.13 0.09 -0.04 1.80 1.59 1cisA2 ARG 64 HG2 -0.09 0.03 -0.03 -0.04 1.67 1.54 1cisA2 ARG 64 HG3 -0.10 0.01 -0.21 -0.04 1.67 1.33 1cisA2 ARG 64 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1cisA2 ARG 64 HD3 -0.07 0.03 0.02 -0.04 3.22 3.16 1cisA2 ILE 65 H -0.31 0.22 0.02 -0.55 8.25 7.63 1cisA2 ILE 65 HA -0.24 0.07 0.30 -0.75 4.18 3.55 1cisA2 ILE 65 HB 0.38 -0.01 0.05 -0.04 1.89 2.27 1cisA2 ILE 65 HG12 0.08 0.04 -0.10 -0.04 1.49 1.47 1cisA2 ILE 65 HG13 0.18 0.03 0.09 -0.04 1.21 1.47 1cisA2 ILE 65 HG23 0.05 0.01 -0.00 -0.04 0.93 0.94 1cisA2 ILE 65 HD13 0.14 -0.00 -0.01 -0.04 0.88 0.97 1cisA2 ASP 66 H -0.11 -0.10 -0.50 -0.55 8.40 7.14 1cisA2 ASP 66 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1cisA2 ASP 66 HB2 -0.02 0.08 0.02 -0.04 2.71 2.75 1cisA2 ASP 66 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1cisA2 ARG 67 H -0.08 0.03 -0.17 -0.55 8.46 7.69 1cisA2 ARG 67 HA -0.02 0.05 0.63 -0.75 4.34 4.25 1cisA2 ARG 67 HB2 -0.04 -0.15 0.12 -0.04 1.90 1.79 1cisA2 ARG 67 HB3 -0.05 0.15 0.19 -0.04 1.80 2.04 1cisA2 ARG 67 HG2 0.02 -0.09 0.06 -0.04 1.67 1.62 1cisA2 ARG 67 HG3 0.00 0.01 0.11 -0.04 1.67 1.76 1cisA2 ARG 67 HD2 0.12 -0.08 -0.03 -0.04 3.22 3.19 1cisA2 ARG 67 HD3 0.03 -0.08 0.03 -0.04 3.22 3.16 1cisA2 VAL 68 H -0.02 0.48 0.15 -0.55 8.24 8.30 1cisA2 VAL 68 HA 0.06 0.22 0.22 -0.75 4.13 3.89 1cisA2 VAL 68 HB -0.18 -0.10 -0.12 -0.04 2.12 1.68 1cisA2 VAL 68 HG13 -0.32 -0.03 -0.45 -0.04 0.97 0.13 1cisA2 VAL 68 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 1cisA2 ARG 69 H 0.05 0.66 0.18 -0.55 8.46 8.80 1cisA2 ARG 69 HA -0.01 0.11 0.71 -0.75 4.34 4.40 1cisA2 ARG 69 HB2 -0.03 -0.04 -0.16 -0.04 1.90 1.63 1cisA2 ARG 69 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.63 1cisA2 ARG 69 HG2 0.12 0.00 -0.03 -0.04 1.67 1.72 1cisA2 ARG 69 HG3 0.07 0.19 0.06 -0.04 1.67 1.95 1cisA2 ARG 69 HD2 -0.22 -0.03 -0.08 -0.04 3.22 2.85 1cisA2 ARG 69 HD3 0.10 0.02 -0.07 -0.04 3.22 3.23 1cisA2 LEU 70 H -0.03 0.37 0.15 -0.55 8.37 8.30 1cisA2 LEU 70 HA -0.03 0.08 0.83 -0.75 4.35 4.48 1cisA2 LEU 70 HB2 -0.06 0.31 0.13 -0.04 1.64 1.98 1cisA2 LEU 70 HB3 -0.05 -0.12 -0.04 -0.04 1.64 1.39 1cisA2 LEU 70 HG -0.14 0.06 -0.20 -0.04 1.64 1.32 1cisA2 LEU 70 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1cisA2 LEU 70 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.65 1cisA2 ALA 71 H -0.00 0.24 0.00 -0.55 8.40 8.09 1cisA2 ALA 71 HA -0.02 0.29 0.58 -0.75 4.34 4.43 1cisA2 ALA 71 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 1cisA2 VAL 72 H -0.02 0.53 0.14 -0.55 8.24 8.34 1cisA2 VAL 72 HA -0.01 0.00 0.99 -0.75 4.13 4.36 1cisA2 VAL 72 HB -0.01 -0.18 -0.09 -0.04 2.12 1.80 1cisA2 VAL 72 HG13 -0.02 -0.02 -0.43 -0.04 0.97 0.46 1cisA2 VAL 72 HG23 -0.02 0.05 0.00 -0.04 0.95 0.94 1cisA2 ASP 73 H -0.01 0.38 0.16 -0.55 8.40 8.38 1cisA2 ASP 73 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1cisA2 ASP 73 HB2 -0.00 0.01 0.20 -0.04 2.71 2.87 1cisA2 ASP 73 HB3 -0.00 0.11 0.06 -0.04 2.70 2.83 1cisA2 LYS 74 H -0.00 0.17 0.17 -0.55 8.42 8.20 1cisA2 LYS 74 HA -0.01 0.22 0.67 -0.75 4.32 4.45 1cisA2 LYS 74 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 1cisA2 LYS 74 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 1cisA2 LYS 74 HG2 -0.00 0.07 0.02 -0.04 1.46 1.50 1cisA2 LYS 74 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.28 1cisA2 LYS 74 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1cisA2 LYS 74 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1cisA2 LYS 74 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1cisA2 LYS 74 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1cisA2 LEU 75 H -0.00 -0.01 -0.14 -0.55 8.37 7.67 1cisA2 LEU 75 HA -0.01 0.25 0.68 -0.75 4.35 4.52 1cisA2 LEU 75 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.64 1cisA2 LEU 75 HB3 -0.00 0.07 0.15 -0.04 1.64 1.82 1cisA2 LEU 75 HG -0.00 -0.15 -0.05 -0.04 1.64 1.40 1cisA2 LEU 75 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1cisA2 LEU 75 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.81 1cisA2 ASP 76 H -0.01 0.27 -0.69 -0.55 8.40 7.43 1cisA2 ASP 76 HA -0.01 0.11 0.19 -0.75 4.63 4.16 1cisA2 ASP 76 HB2 -0.01 -0.12 0.20 -0.04 2.71 2.73 1cisA2 ASP 76 HB3 -0.01 0.07 0.06 -0.04 2.70 2.78 1cisA2 ASN 77 H -0.01 -0.13 -0.51 -0.55 8.53 7.33 1cisA2 ASN 77 HA -0.01 0.16 0.97 -0.75 4.76 5.13 1cisA2 ASN 77 HB2 -0.00 -0.17 -0.10 -0.04 2.88 2.57 1cisA2 ASN 77 HB3 0.00 0.12 -0.13 -0.04 2.79 2.74 1cisA2 ASN 77 HD21 -0.00 -0.03 -0.09 -0.04 7.03 6.86 1cisA2 ASN 77 HD22 -0.00 -0.01 -0.39 -0.04 7.74 7.30 1cisA2 ILE 78 H -0.00 0.78 0.18 -0.55 8.25 8.66 1cisA2 ILE 78 HA -0.00 0.03 0.48 -0.75 4.18 3.94 1cisA2 ILE 78 HB 0.02 0.01 0.18 -0.04 1.89 2.06 1cisA2 ILE 78 HG12 -0.00 0.11 -0.13 -0.04 1.49 1.43 1cisA2 ILE 78 HG13 -0.00 -0.01 -0.10 -0.04 1.21 1.05 1cisA2 ILE 78 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.67 1cisA2 ILE 78 HD13 -0.03 -0.06 -0.28 -0.04 0.88 0.47 1cisA2 ALA 79 H 0.00 0.48 0.61 -0.55 8.40 8.95 1cisA2 ALA 79 HA 0.01 0.05 0.53 -0.75 4.34 4.17 1cisA2 ALA 79 HB3 -0.00 -0.01 -0.17 -0.04 1.41 1.19 1cisA2 GLN 80 H 0.01 0.54 0.17 -0.55 8.47 8.64 1cisA2 GLN 80 HA 0.02 0.19 0.82 -0.75 4.36 4.63 1cisA2 GLN 80 HB2 0.01 -0.09 -0.12 -0.04 2.15 1.91 1cisA2 GLN 80 HB3 0.02 0.09 -0.23 -0.04 2.02 1.85 1cisA2 GLN 80 HG2 0.02 -0.08 0.16 -0.04 2.40 2.46 1cisA2 GLN 80 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 1cisA2 GLN 80 HE21 0.00 -0.11 0.03 -0.04 6.97 6.85 1cisA2 GLN 80 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 1cisA2 VAL 81 H 0.04 0.11 0.07 -0.55 8.24 7.91 1cisA2 VAL 81 HA 0.11 0.21 0.24 -0.75 4.13 3.94 1cisA2 VAL 81 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 1cisA2 VAL 81 HG13 0.07 -0.00 -0.26 -0.04 0.97 0.73 1cisA2 VAL 81 HG23 0.03 0.00 0.06 -0.04 0.95 1.01 1cisA2 PRO 82 HA 0.08 0.05 0.42 -0.51 4.44 4.48 1cisA2 PRO 82 HB2 -0.02 0.19 0.05 -0.04 2.28 2.45 1cisA2 PRO 82 HB3 0.02 -0.17 0.19 -0.04 2.02 2.02 1cisA2 PRO 82 HG2 0.25 -0.01 0.03 -0.04 2.03 2.25 1cisA2 PRO 82 HG3 0.01 0.00 0.03 -0.04 2.03 2.04 1cisA2 PRO 82 HD2 0.28 0.04 0.25 -0.04 3.68 4.22 1cisA2 PRO 82 HD3 0.11 0.33 0.31 -0.04 3.65 4.36 1cisA2 ARG 83 H 0.12 0.31 0.24 -0.55 8.46 8.58 1cisA2 ARG 83 HA 0.45 0.30 0.98 -0.75 4.34 5.31 1cisA2 ARG 83 HB2 0.13 -0.01 -0.04 -0.04 1.90 1.94 1cisA2 ARG 83 HB3 0.16 -0.04 0.03 -0.04 1.80 1.90 1cisA2 ARG 83 HG2 0.15 -0.01 -0.14 -0.04 1.67 1.63 1cisA2 ARG 83 HG3 0.13 0.17 -0.63 -0.04 1.67 1.31 1cisA2 ARG 83 HD2 0.07 0.00 -0.08 -0.04 3.22 3.17 1cisA2 ARG 83 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.16 1cisA2 VAL 84 H 0.36 0.66 0.30 -0.55 8.24 9.02 1cisA2 VAL 84 HA 0.18 0.34 0.59 -0.75 4.13 4.48 1cisA2 VAL 84 HB 0.24 -0.19 0.21 -0.04 2.12 2.33 1cisA2 VAL 84 HG13 0.03 0.07 -0.10 -0.04 0.97 0.93 1cisA2 VAL 84 HG23 0.31 0.06 0.19 -0.04 0.95 1.47 1cisA2 GLY 85 H 0.21 0.08 -0.16 -0.55 8.43 8.01 1cisA2 GLY 85 HA2 -0.10 0.03 0.30 -0.51 4.01 3.73 1cisA2 GLY 85 HA3 0.33 -0.02 0.06 -0.51 4.01 3.87