============================================================================= 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 11.708 1.623 -3.120 -99.200 -91.000 TRP6 5 1.020 9.936 2.255 -4.501 -99.200 -91.000 TYR 41 0.840 4.388 9.212 -15.428 -99.200 -91.000 TYR 44 0.840 0.140 6.208 -9.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cisA4 MET 20 HA -0.00 -0.07 0.19 -0.75 4.52 3.88 1cisA4 MET 20 HB2 0.04 -0.05 -0.02 -0.04 2.15 2.07 1cisA4 MET 20 HB3 0.06 0.14 0.14 -0.04 2.03 2.33 1cisA4 MET 20 HG2 0.04 0.06 0.15 -0.04 2.63 2.84 1cisA4 MET 20 HG3 0.02 -0.11 0.09 -0.04 2.56 2.52 1cisA4 MET 20 HE3 0.02 -0.03 0.03 -0.04 2.10 2.08 1cisA4 LYS 21 H -0.00 0.08 0.09 -0.55 8.42 8.03 1cisA4 LYS 21 HA -0.31 0.05 0.76 -0.75 4.32 4.06 1cisA4 LYS 21 HB2 -0.25 -0.01 0.08 -0.04 1.87 1.64 1cisA4 LYS 21 HB3 -1.52 0.08 -0.07 -0.04 1.79 0.24 1cisA4 LYS 21 HG2 -0.43 -0.02 0.16 -0.04 1.46 1.12 1cisA4 LYS 21 HG3 -0.20 0.00 -0.02 -0.04 1.46 1.20 1cisA4 LYS 21 HD2 -0.45 0.10 0.18 -0.04 1.69 1.49 1cisA4 LYS 21 HD3 -0.15 -0.05 0.04 -0.04 1.68 1.48 1cisA4 LYS 21 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.89 1cisA4 LYS 21 HE3 0.12 -0.11 -0.03 -0.04 2.99 2.93 1cisA4 THR 22 H -0.55 0.06 0.27 -0.55 8.28 7.50 1cisA4 THR 22 HA -0.21 0.21 0.71 -0.75 4.39 4.34 1cisA4 THR 22 HB -0.02 -0.13 0.12 -0.04 4.32 4.25 1cisA4 THR 22 HG23 -0.03 0.05 -0.18 -0.04 1.22 1.03 1cisA4 GLU 23 H -0.89 0.09 0.27 -0.55 8.60 7.52 1cisA4 GLU 23 HA -0.03 0.35 0.90 -0.75 4.29 4.76 1cisA4 GLU 23 HB2 -0.21 -0.06 0.06 -0.04 2.09 1.84 1cisA4 GLU 23 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1cisA4 GLU 23 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.29 1cisA4 GLU 23 HG3 -0.13 -0.09 -0.17 -0.04 2.34 1.91 1cisA4 TRP 24 H 0.33 0.73 0.03 -0.55 7.97 8.52 1cisA4 TRP 24 HA 0.01 0.17 0.89 -0.75 4.62 4.94 1cisA4 TRP 24 HB2 0.01 0.11 0.04 -0.04 3.23 3.35 1cisA4 TRP 24 HB3 0.01 -0.11 0.06 -0.04 3.23 3.15 1cisA4 TRP 24 HD1 0.01 -0.07 -0.14 -0.04 7.22 6.98 1cisA4 TRP 24 HE1 0.01 0.03 -0.22 -0.04 10.20 9.98 1cisA4 TRP 24 HE3 0.02 0.22 -0.56 -0.04 7.59 7.23 1cisA4 TRP 24 HZ2 0.02 0.15 -0.14 -0.04 7.44 7.43 1cisA4 TRP 24 HZ3 0.03 -0.03 -0.55 -0.04 7.13 6.54 1cisA4 TRP 24 HH2 0.03 0.07 -0.15 -0.04 7.19 7.09 1cisA4 PRO 25 HA 0.06 0.06 0.46 -0.51 4.44 4.51 1cisA4 PRO 25 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1cisA4 PRO 25 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1cisA4 PRO 25 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.03 1cisA4 PRO 25 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07 1cisA4 PRO 25 HD2 -0.17 0.39 -0.10 -0.04 3.68 3.76 1cisA4 PRO 25 HD3 -0.05 0.10 -0.15 -0.04 3.65 3.50 1cisA4 GLU 26 H 0.04 0.14 -0.18 -0.55 8.60 8.06 1cisA4 GLU 26 HA 0.05 0.04 0.27 -0.75 4.29 3.90 1cisA4 GLU 26 HB2 0.05 0.01 0.07 -0.04 2.09 2.17 1cisA4 GLU 26 HB3 0.19 -0.03 -0.06 -0.04 1.99 2.05 1cisA4 GLU 26 HG2 0.13 0.02 -0.24 -0.04 2.34 2.20 1cisA4 GLU 26 HG3 0.07 -0.00 0.01 -0.04 2.34 2.38 1cisA4 LEU 27 H 0.16 0.26 -0.63 -0.55 8.37 7.61 1cisA4 LEU 27 HA 0.06 0.20 0.86 -0.75 4.35 4.72 1cisA4 LEU 27 HB2 0.03 -0.10 0.11 -0.04 1.64 1.64 1cisA4 LEU 27 HB3 0.07 -0.01 -0.10 -0.04 1.64 1.56 1cisA4 LEU 27 HG 0.28 -0.11 -0.07 -0.04 1.64 1.70 1cisA4 LEU 27 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 1cisA4 LEU 27 HD23 -0.14 -0.04 0.00 -0.04 0.89 0.67 1cisA4 VAL 28 H 0.07 0.65 0.06 -0.55 8.24 8.47 1cisA4 VAL 28 HA 0.04 0.03 0.44 -0.75 4.13 3.88 1cisA4 VAL 28 HB 0.04 0.01 0.05 -0.04 2.12 2.17 1cisA4 VAL 28 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 1cisA4 VAL 28 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 1cisA4 GLY 29 H 0.02 0.70 0.29 -0.55 8.43 8.90 1cisA4 GLY 29 HA2 0.01 -0.05 0.34 -0.51 4.01 3.81 1cisA4 GLY 29 HA3 0.02 0.06 0.46 -0.51 4.01 4.03 1cisA4 LYS 30 H 0.02 0.30 -0.29 -0.55 8.42 7.89 1cisA4 LYS 30 HA 0.01 0.16 0.85 -0.75 4.32 4.58 1cisA4 LYS 30 HB2 0.01 0.07 0.02 -0.04 1.87 1.93 1cisA4 LYS 30 HB3 0.01 -0.15 0.13 -0.04 1.79 1.74 1cisA4 LYS 30 HG2 0.03 0.17 -0.44 -0.04 1.46 1.17 1cisA4 LYS 30 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1cisA4 LYS 30 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.55 1cisA4 LYS 30 HD3 0.02 0.10 -0.29 -0.04 1.68 1.46 1cisA4 LYS 30 HE2 0.02 -0.09 -0.03 -0.04 2.99 2.85 1cisA4 LYS 30 HE3 0.03 0.15 -0.09 -0.04 2.99 3.03 1cisA4 SER 31 H 0.00 0.12 0.18 -0.55 8.46 8.22 1cisA4 SER 31 HA -0.00 0.19 0.65 -0.75 4.49 4.57 1cisA4 SER 31 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 1cisA4 SER 31 HB3 -0.00 0.09 0.16 -0.04 3.93 4.14 1cisA4 VAL 32 H -0.01 0.86 0.48 -0.55 8.24 9.01 1cisA4 VAL 32 HA -0.03 0.07 0.38 -0.75 4.13 3.79 1cisA4 VAL 32 HB -0.02 0.02 -0.09 -0.04 2.12 1.99 1cisA4 VAL 32 HG13 -0.02 0.01 0.13 -0.04 0.97 1.05 1cisA4 VAL 32 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1cisA4 GLU 33 H -0.02 0.14 -0.07 -0.55 8.60 8.10 1cisA4 GLU 33 HA -0.04 0.11 0.40 -0.75 4.29 4.00 1cisA4 GLU 33 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.06 1cisA4 GLU 33 HB3 -0.02 0.06 0.04 -0.04 1.99 2.02 1cisA4 GLU 33 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.33 1cisA4 GLU 33 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1cisA4 GLU 34 H -0.02 0.05 -0.33 -0.55 8.60 7.75 1cisA4 GLU 34 HA -0.02 0.06 0.43 -0.75 4.29 4.00 1cisA4 GLU 34 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.19 1cisA4 GLU 34 HB3 -0.00 0.06 -0.02 -0.04 1.99 1.98 1cisA4 GLU 34 HG2 -0.00 0.01 0.04 -0.04 2.34 2.36 1cisA4 GLU 34 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1cisA4 ALA 35 H -0.03 0.69 -0.08 -0.55 8.40 8.44 1cisA4 ALA 35 HA -0.05 -0.03 0.33 -0.75 4.34 3.82 1cisA4 ALA 35 HB3 -0.06 0.05 0.05 -0.04 1.41 1.41 1cisA4 LYS 36 H -0.09 0.67 -0.38 -0.55 8.42 8.07 1cisA4 LYS 36 HA -0.20 -0.00 0.39 -0.75 4.32 3.75 1cisA4 LYS 36 HB2 -0.07 0.13 0.22 -0.04 1.87 2.10 1cisA4 LYS 36 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.65 1cisA4 LYS 36 HG2 -0.11 -0.02 -0.07 -0.04 1.46 1.22 1cisA4 LYS 36 HG3 -0.07 0.15 -0.15 -0.04 1.46 1.35 1cisA4 LYS 36 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 1cisA4 LYS 36 HD3 -0.07 0.06 -0.03 -0.04 1.68 1.60 1cisA4 LYS 36 HE2 -0.05 0.12 -0.10 -0.04 2.99 2.92 1cisA4 LYS 36 HE3 -0.05 -0.08 -0.17 -0.04 2.99 2.65 1cisA4 LYS 37 H -0.06 0.67 0.05 -0.55 8.42 8.53 1cisA4 LYS 37 HA -0.04 0.01 0.36 -0.75 4.32 3.89 1cisA4 LYS 37 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 1cisA4 LYS 37 HB3 -0.03 0.18 0.28 -0.04 1.79 2.17 1cisA4 LYS 37 HG2 -0.01 -0.17 0.09 -0.04 1.46 1.33 1cisA4 LYS 37 HG3 -0.02 0.17 0.05 -0.04 1.46 1.63 1cisA4 LYS 37 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.49 1cisA4 LYS 37 HD3 -0.00 -0.01 -0.18 -0.04 1.68 1.45 1cisA4 LYS 37 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1cisA4 LYS 37 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1cisA4 VAL 38 H -0.06 0.74 -0.37 -0.55 8.24 8.01 1cisA4 VAL 38 HA 0.03 -0.01 0.40 -0.75 4.13 3.79 1cisA4 VAL 38 HB -0.06 0.20 0.16 -0.04 2.12 2.38 1cisA4 VAL 38 HG13 0.21 -0.03 -0.20 -0.04 0.97 0.91 1cisA4 VAL 38 HG23 0.03 0.00 -0.11 -0.04 0.95 0.84 1cisA4 ILE 39 H -0.29 0.83 0.04 -0.55 8.25 8.29 1cisA4 ILE 39 HA -0.45 -0.07 0.28 -0.75 4.18 3.18 1cisA4 ILE 39 HB -0.43 0.17 0.22 -0.04 1.89 1.81 1cisA4 ILE 39 HG12 -3.25 -0.06 -0.13 -0.04 1.49 -2.00 1cisA4 ILE 39 HG13 -1.18 -0.05 0.01 -0.04 1.21 -0.05 1cisA4 ILE 39 HG23 -0.67 -0.01 -0.19 -0.04 0.93 0.01 1cisA4 ILE 39 HD13 -0.57 -0.02 -0.24 -0.04 0.88 0.00 1cisA4 LEU 40 H -0.11 0.59 -0.56 -0.55 8.37 7.75 1cisA4 LEU 40 HA -0.02 0.27 0.20 -0.75 4.35 4.05 1cisA4 LEU 40 HB2 -0.03 0.07 0.11 -0.04 1.64 1.75 1cisA4 LEU 40 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.57 1cisA4 LEU 40 HG -0.08 0.15 -0.12 -0.04 1.64 1.55 1cisA4 LEU 40 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 1cisA4 LEU 40 HD23 -0.06 0.07 -0.09 -0.04 0.89 0.77 1cisA4 GLN 41 H 0.01 0.63 0.02 -0.55 8.47 8.58 1cisA4 GLN 41 HA 0.04 -0.06 0.33 -0.75 4.36 3.91 1cisA4 GLN 41 HB2 0.07 0.09 0.24 -0.04 2.15 2.51 1cisA4 GLN 41 HB3 0.06 -0.09 0.04 -0.04 2.02 1.98 1cisA4 GLN 41 HG2 0.02 -0.07 0.05 -0.04 2.40 2.36 1cisA4 GLN 41 HG3 0.01 0.32 0.08 -0.04 2.39 2.76 1cisA4 GLN 41 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 1cisA4 GLN 41 HE22 0.03 -0.06 -0.03 -0.04 7.69 7.59 1cisA4 ASP 42 H 0.16 0.57 -0.42 -0.55 8.40 8.16 1cisA4 ASP 42 HA 0.13 -0.04 0.52 -0.75 4.63 4.50 1cisA4 ASP 42 HB2 0.55 0.10 0.08 -0.04 2.71 3.39 1cisA4 ASP 42 HB3 0.41 0.06 0.04 -0.04 2.70 3.17 1cisA4 LYS 43 H 0.19 0.58 -0.07 -0.55 8.42 8.57 1cisA4 LYS 43 HA 0.11 0.07 0.78 -0.75 4.32 4.52 1cisA4 LYS 43 HB2 0.31 0.05 -0.06 -0.04 1.87 2.14 1cisA4 LYS 43 HB3 0.18 0.12 0.20 -0.04 1.79 2.25 1cisA4 LYS 43 HG2 0.07 -0.17 -0.02 -0.04 1.46 1.30 1cisA4 LYS 43 HG3 0.11 0.00 0.02 -0.04 1.46 1.54 1cisA4 LYS 43 HD2 0.20 -0.02 -0.03 -0.04 1.69 1.79 1cisA4 LYS 43 HD3 0.22 -0.05 -0.11 -0.04 1.68 1.70 1cisA4 LYS 43 HE2 0.07 0.06 -0.30 -0.04 2.99 2.78 1cisA4 LYS 43 HE3 0.03 -0.11 -0.37 -0.04 2.99 2.50 1cisA4 PRO 44 HA 0.01 0.06 0.26 -0.51 4.44 4.27 1cisA4 PRO 44 HB2 0.02 -0.08 0.03 -0.04 2.28 2.20 1cisA4 PRO 44 HB3 0.01 -0.05 0.05 -0.04 2.02 1.99 1cisA4 PRO 44 HG2 0.03 -0.07 0.04 -0.04 2.03 1.99 1cisA4 PRO 44 HG3 0.04 0.23 -0.01 -0.04 2.03 2.25 1cisA4 PRO 44 HD2 0.04 -0.05 0.12 -0.04 3.68 3.76 1cisA4 PRO 44 HD3 0.07 0.42 -0.32 -0.04 3.65 3.78 1cisA4 GLU 45 H 0.02 0.09 -0.34 -0.55 8.60 7.83 1cisA4 GLU 45 HA -0.01 0.14 0.71 -0.75 4.29 4.38 1cisA4 GLU 45 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1cisA4 GLU 45 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1cisA4 GLU 45 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 1cisA4 GLU 45 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1cisA4 ALA 46 H -0.01 0.70 -0.14 -0.55 8.40 8.41 1cisA4 ALA 46 HA -0.01 0.18 0.47 -0.75 4.34 4.22 1cisA4 ALA 46 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.21 1cisA4 GLN 47 H -0.04 0.86 0.37 -0.55 8.47 9.11 1cisA4 GLN 47 HA -0.05 0.08 0.62 -0.75 4.36 4.26 1cisA4 GLN 47 HB2 -0.07 -0.05 0.14 -0.04 2.15 2.13 1cisA4 GLN 47 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.93 1cisA4 GLN 47 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 1cisA4 GLN 47 HG3 -0.05 0.26 0.10 -0.04 2.39 2.66 1cisA4 GLN 47 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.78 1cisA4 GLN 47 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 1cisA4 ILE 48 H -0.07 0.43 -0.07 -0.55 8.25 7.99 1cisA4 ILE 48 HA -0.10 0.02 0.44 -0.75 4.18 3.79 1cisA4 ILE 48 HB -0.09 -0.05 0.12 -0.04 1.89 1.83 1cisA4 ILE 48 HG12 -0.16 -0.06 -0.27 -0.04 1.49 0.96 1cisA4 ILE 48 HG13 -0.10 0.32 -0.07 -0.04 1.21 1.33 1cisA4 ILE 48 HG23 -0.17 -0.01 -0.16 -0.04 0.93 0.55 1cisA4 ILE 48 HD13 -0.18 -0.03 -0.07 -0.04 0.88 0.56 1cisA4 ILE 49 H -0.05 0.72 0.46 -0.55 8.25 8.83 1cisA4 ILE 49 HA -0.03 0.04 0.55 -0.75 4.18 3.98 1cisA4 ILE 49 HB 0.00 0.33 0.35 -0.04 1.89 2.53 1cisA4 ILE 49 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 1cisA4 ILE 49 HG13 -0.05 0.28 0.04 -0.04 1.21 1.45 1cisA4 ILE 49 HG23 0.02 -0.04 0.02 -0.04 0.93 0.89 1cisA4 ILE 49 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.78 1cisA4 VAL 50 H -0.01 0.18 0.22 -0.55 8.24 8.08 1cisA4 VAL 50 HA -0.01 0.21 1.12 -0.75 4.13 4.69 1cisA4 VAL 50 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 1cisA4 VAL 50 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1cisA4 VAL 50 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 1cisA4 LEU 51 H 0.01 0.92 0.44 -0.55 8.37 9.19 1cisA4 LEU 51 HA 0.01 0.08 0.66 -0.75 4.35 4.35 1cisA4 LEU 51 HB2 0.02 -0.12 0.10 -0.04 1.64 1.59 1cisA4 LEU 51 HB3 0.03 0.06 -0.10 -0.04 1.64 1.58 1cisA4 LEU 51 HG 0.02 0.03 -0.44 -0.04 1.64 1.21 1cisA4 LEU 51 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1cisA4 LEU 51 HD23 0.03 0.01 -0.43 -0.04 0.89 0.46 1cisA4 GLU 52 H 0.01 0.05 0.12 -0.55 8.60 8.24 1cisA4 GLU 52 HA 0.01 0.31 0.58 -0.75 4.29 4.43 1cisA4 GLU 52 HB2 0.01 -0.01 0.22 -0.04 2.09 2.27 1cisA4 GLU 52 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 1cisA4 GLU 52 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1cisA4 GLU 52 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1cisA4 LYS 53 H 0.01 0.00 0.13 -0.55 8.42 8.01 1cisA4 LYS 53 HA 0.01 0.16 0.38 -0.75 4.32 4.12 1cisA4 LYS 53 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1cisA4 LYS 53 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1cisA4 LYS 53 HG2 0.01 0.06 -0.00 -0.04 1.46 1.48 1cisA4 LYS 53 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1cisA4 LYS 53 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1cisA4 LYS 53 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1cisA4 LYS 53 HE2 0.01 -0.06 0.05 -0.04 2.99 2.94 1cisA4 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1cisA4 GLN 54 H 0.01 0.16 0.01 -0.55 8.47 8.11 1cisA4 GLN 54 HA 0.02 0.19 0.42 -0.75 4.36 4.23 1cisA4 GLN 54 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 1cisA4 GLN 54 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1cisA4 GLN 54 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 1cisA4 GLN 54 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.27 1cisA4 GLN 54 HE21 0.01 -0.01 0.13 -0.04 6.97 7.06 1cisA4 GLN 54 HE22 0.01 0.02 0.03 -0.04 7.69 7.70 1cisA4 ALA 55 H 0.01 0.51 -0.94 -0.55 8.40 7.44 1cisA4 ALA 55 HA 0.01 0.14 0.76 -0.75 4.34 4.49 1cisA4 ALA 55 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.30 1cisA4 VAL 56 H 0.00 0.18 0.11 -0.55 8.24 7.98 1cisA4 VAL 56 HA -0.01 0.29 0.69 -0.75 4.13 4.35 1cisA4 VAL 56 HB -0.00 0.03 -0.33 -0.04 2.12 1.77 1cisA4 VAL 56 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1cisA4 VAL 56 HG23 -0.03 0.03 0.01 -0.04 0.95 0.91 1cisA4 ASP 57 H -0.00 0.07 0.00 -0.55 8.40 7.93 1cisA4 ASP 57 HA -0.01 0.18 0.48 -0.75 4.63 4.53 1cisA4 ASP 57 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1cisA4 ASP 57 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 1cisA4 ASN 58 H -0.00 -0.05 -1.09 -0.55 8.53 6.84 1cisA4 ASN 58 HA 0.01 0.18 0.59 -0.75 4.76 4.79 1cisA4 ASN 58 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1cisA4 ASN 58 HB3 0.01 -0.05 -0.10 -0.04 2.79 2.60 1cisA4 ASN 58 HD21 0.01 -0.24 -0.35 -0.04 7.03 6.40 1cisA4 ASN 58 HD22 0.01 0.61 -0.51 -0.04 7.74 7.81 1cisA4 ALA 59 H -0.01 0.13 -0.31 -0.55 8.40 7.66 1cisA4 ALA 59 HA -0.05 0.13 0.76 -0.75 4.34 4.42 1cisA4 ALA 59 HB3 -0.14 0.02 0.08 -0.04 1.41 1.34 1cisA4 TYR 60 H -0.37 0.13 0.11 -0.55 8.29 7.60 1cisA4 TYR 60 HA 0.01 0.13 0.66 -0.75 4.56 4.60 1cisA4 TYR 60 HB2 -0.00 -0.08 0.13 -0.04 3.06 3.06 1cisA4 TYR 60 HB3 -0.00 0.02 -0.02 -0.04 2.98 2.94 1cisA4 TYR 60 HD2 -0.00 -0.02 -0.11 -0.04 7.15 6.98 1cisA4 TYR 60 HE2 -0.01 0.08 -0.16 -0.04 6.85 6.72 1cisA4 ALA 61 H 0.31 0.06 0.08 -0.55 8.40 8.30 1cisA4 ALA 61 HA 0.08 0.11 0.48 -0.75 4.34 4.26 1cisA4 ALA 61 HB3 0.10 -0.01 0.14 -0.04 1.41 1.59 1cisA4 GLU 62 H 0.10 0.05 0.11 -0.55 8.60 8.31 1cisA4 GLU 62 HA 0.11 -0.04 0.36 -0.75 4.29 3.97 1cisA4 GLU 62 HB2 0.09 -0.02 0.09 -0.04 2.09 2.20 1cisA4 GLU 62 HB3 0.11 0.08 0.00 -0.04 1.99 2.14 1cisA4 GLU 62 HG2 0.06 0.03 0.05 -0.04 2.34 2.43 1cisA4 GLU 62 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 1cisA4 TYR 63 H 0.22 0.04 0.15 -0.55 8.29 8.14 1cisA4 TYR 63 HA 0.21 0.07 0.40 -0.75 4.56 4.50 1cisA4 TYR 63 HB2 0.05 0.04 0.12 -0.04 3.06 3.22 1cisA4 TYR 63 HB3 0.05 -0.02 0.14 -0.04 2.98 3.11 1cisA4 TYR 63 HD2 0.06 -0.04 -0.09 -0.04 7.15 7.04 1cisA4 TYR 63 HE2 0.06 -0.07 -0.01 -0.04 6.85 6.79 1cisA4 ARG 64 H -0.25 0.21 0.15 -0.55 8.46 8.03 1cisA4 ARG 64 HA -0.18 0.17 0.99 -0.75 4.34 4.56 1cisA4 ARG 64 HB2 -0.22 0.01 0.20 -0.04 1.90 1.85 1cisA4 ARG 64 HB3 -0.14 -0.06 0.09 -0.04 1.80 1.64 1cisA4 ARG 64 HG2 -0.03 0.06 -0.12 -0.04 1.67 1.54 1cisA4 ARG 64 HG3 -0.04 0.30 -0.20 -0.04 1.67 1.69 1cisA4 ARG 64 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.07 1cisA4 ARG 64 HD3 -0.18 -0.01 -0.01 -0.04 3.22 2.98 1cisA4 ILE 65 H -0.22 0.24 0.06 -0.55 8.25 7.78 1cisA4 ILE 65 HA -0.16 0.04 0.30 -0.75 4.18 3.60 1cisA4 ILE 65 HB 0.36 -0.02 0.11 -0.04 1.89 2.30 1cisA4 ILE 65 HG12 0.08 0.03 0.01 -0.04 1.49 1.57 1cisA4 ILE 65 HG13 0.15 0.03 0.13 -0.04 1.21 1.48 1cisA4 ILE 65 HG23 0.06 0.01 -0.01 -0.04 0.93 0.95 1cisA4 ILE 65 HD13 0.15 -0.00 0.02 -0.04 0.88 1.00 1cisA4 ASP 66 H -0.14 -0.07 -1.17 -0.55 8.40 6.46 1cisA4 ASP 66 HA -0.02 0.19 0.70 -0.75 4.63 4.75 1cisA4 ASP 66 HB2 -0.05 0.06 0.05 -0.04 2.71 2.73 1cisA4 ASP 66 HB3 -0.05 -0.03 -0.01 -0.04 2.70 2.57 1cisA4 ARG 67 H -0.13 0.39 0.09 -0.55 8.46 8.26 1cisA4 ARG 67 HA -0.05 0.13 0.91 -0.75 4.34 4.57 1cisA4 ARG 67 HB2 -0.14 -0.05 0.10 -0.04 1.90 1.77 1cisA4 ARG 67 HB3 -0.05 0.10 0.06 -0.04 1.80 1.87 1cisA4 ARG 67 HG2 -0.09 0.19 0.13 -0.04 1.67 1.85 1cisA4 ARG 67 HG3 -0.12 -0.14 -0.18 -0.04 1.67 1.19 1cisA4 ARG 67 HD2 -0.25 0.02 0.02 -0.04 3.22 2.97 1cisA4 ARG 67 HD3 -0.17 -0.04 -0.00 -0.04 3.22 2.97 1cisA4 VAL 68 H -0.03 0.53 0.25 -0.55 8.24 8.44 1cisA4 VAL 68 HA 0.10 0.37 0.97 -0.75 4.13 4.81 1cisA4 VAL 68 HB -0.16 -0.11 -0.15 -0.04 2.12 1.66 1cisA4 VAL 68 HG13 -0.26 -0.00 -0.32 -0.04 0.97 0.35 1cisA4 VAL 68 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.57 1cisA4 ARG 69 H 0.09 0.84 0.38 -0.55 8.46 9.22 1cisA4 ARG 69 HA 0.03 0.04 0.70 -0.75 4.34 4.37 1cisA4 ARG 69 HB2 0.09 -0.07 0.20 -0.04 1.90 2.08 1cisA4 ARG 69 HB3 0.06 -0.04 -0.08 -0.04 1.80 1.70 1cisA4 ARG 69 HG2 0.14 -0.02 -0.12 -0.04 1.67 1.63 1cisA4 ARG 69 HG3 0.13 0.33 -0.04 -0.04 1.67 2.05 1cisA4 ARG 69 HD2 0.05 0.04 -0.06 -0.04 3.22 3.20 1cisA4 ARG 69 HD3 0.06 -0.08 -0.07 -0.04 3.22 3.09 1cisA4 LEU 70 H -0.01 0.42 -0.03 -0.55 8.37 8.20 1cisA4 LEU 70 HA -0.01 0.08 0.91 -0.75 4.35 4.57 1cisA4 LEU 70 HB2 -0.05 0.35 0.14 -0.04 1.64 2.04 1cisA4 LEU 70 HB3 -0.03 -0.12 -0.01 -0.04 1.64 1.44 1cisA4 LEU 70 HG -0.13 0.03 -0.14 -0.04 1.64 1.36 1cisA4 LEU 70 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.58 1cisA4 LEU 70 HD23 -0.04 -0.04 -0.09 -0.04 0.89 0.69 1cisA4 ALA 71 H 0.03 0.19 0.07 -0.55 8.40 8.14 1cisA4 ALA 71 HA 0.02 0.26 0.60 -0.75 4.34 4.46 1cisA4 ALA 71 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 1cisA4 VAL 72 H 0.00 0.57 0.35 -0.55 8.24 8.61 1cisA4 VAL 72 HA 0.01 -0.07 0.97 -0.75 4.13 4.28 1cisA4 VAL 72 HB -0.00 -0.19 -0.09 -0.04 2.12 1.80 1cisA4 VAL 72 HG13 -0.01 -0.02 -0.32 -0.04 0.97 0.58 1cisA4 VAL 72 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.95 1cisA4 ASP 73 H 0.00 0.48 0.22 -0.55 8.40 8.56 1cisA4 ASP 73 HA 0.00 0.24 0.74 -0.75 4.63 4.86 1cisA4 ASP 73 HB2 0.00 -0.01 0.18 -0.04 2.71 2.84 1cisA4 ASP 73 HB3 0.01 0.13 0.07 -0.04 2.70 2.86 1cisA4 LYS 74 H 0.00 0.17 0.16 -0.55 8.42 8.20 1cisA4 LYS 74 HA 0.00 0.21 0.62 -0.75 4.32 4.39 1cisA4 LYS 74 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1cisA4 LYS 74 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1cisA4 LYS 74 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1cisA4 LYS 74 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1cisA4 LYS 74 HD2 0.00 -0.10 0.08 -0.04 1.69 1.63 1cisA4 LYS 74 HD3 0.00 -0.00 0.12 -0.04 1.68 1.76 1cisA4 LYS 74 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 1cisA4 LYS 74 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1cisA4 LEU 75 H 0.00 -0.00 -0.24 -0.55 8.37 7.58 1cisA4 LEU 75 HA -0.00 0.25 0.73 -0.75 4.35 4.57 1cisA4 LEU 75 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 1cisA4 LEU 75 HB3 0.00 0.07 0.13 -0.04 1.64 1.80 1cisA4 LEU 75 HG 0.00 -0.17 -0.23 -0.04 1.64 1.20 1cisA4 LEU 75 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1cisA4 LEU 75 HD23 -0.00 0.06 -0.06 -0.04 0.89 0.84 1cisA4 ASP 76 H -0.00 0.28 -0.60 -0.55 8.40 7.54 1cisA4 ASP 76 HA -0.01 0.13 0.20 -0.75 4.63 4.20 1cisA4 ASP 76 HB2 -0.01 -0.11 0.19 -0.04 2.71 2.74 1cisA4 ASP 76 HB3 -0.01 0.09 0.06 -0.04 2.70 2.80 1cisA4 ASN 77 H -0.00 -0.07 -0.47 -0.55 8.53 7.44 1cisA4 ASN 77 HA -0.00 0.15 1.04 -0.75 4.76 5.20 1cisA4 ASN 77 HB2 0.00 0.09 -0.09 -0.04 2.88 2.84 1cisA4 ASN 77 HB3 0.00 0.06 -0.05 -0.04 2.79 2.77 1cisA4 ASN 77 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 1cisA4 ASN 77 HD22 0.01 0.12 -0.30 -0.04 7.74 7.53 1cisA4 ILE 78 H 0.00 0.65 0.21 -0.55 8.25 8.56 1cisA4 ILE 78 HA 0.01 0.06 0.53 -0.75 4.18 4.02 1cisA4 ILE 78 HB 0.02 -0.15 0.38 -0.04 1.89 2.10 1cisA4 ILE 78 HG12 0.00 0.11 -0.07 -0.04 1.49 1.49 1cisA4 ILE 78 HG13 0.00 0.02 -0.04 -0.04 1.21 1.14 1cisA4 ILE 78 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.78 1cisA4 ILE 78 HD13 -0.02 -0.05 -0.17 -0.04 0.88 0.61 1cisA4 ALA 79 H 0.01 0.48 0.70 -0.55 8.40 9.05 1cisA4 ALA 79 HA 0.01 0.01 0.51 -0.75 4.34 4.12 1cisA4 ALA 79 HB3 0.01 0.02 -0.11 -0.04 1.41 1.30 1cisA4 GLN 80 H 0.03 0.57 0.20 -0.55 8.47 8.72 1cisA4 GLN 80 HA 0.03 0.17 0.77 -0.75 4.36 4.58 1cisA4 GLN 80 HB2 0.03 -0.07 -0.25 -0.04 2.15 1.81 1cisA4 GLN 80 HB3 0.04 0.09 -0.23 -0.04 2.02 1.88 1cisA4 GLN 80 HG2 0.03 -0.01 0.01 -0.04 2.40 2.38 1cisA4 GLN 80 HG3 0.03 -0.09 0.15 -0.04 2.39 2.44 1cisA4 GLN 80 HE21 0.01 -0.02 0.03 -0.04 6.97 6.96 1cisA4 GLN 80 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1cisA4 VAL 81 H 0.05 0.10 0.07 -0.55 8.24 7.91 1cisA4 VAL 81 HA 0.11 0.19 0.28 -0.75 4.13 3.96 1cisA4 VAL 81 HB 0.05 -0.02 0.16 -0.04 2.12 2.27 1cisA4 VAL 81 HG13 0.06 -0.00 -0.22 -0.04 0.97 0.77 1cisA4 VAL 81 HG23 0.04 0.00 0.05 -0.04 0.95 1.00 1cisA4 PRO 82 HA 0.12 0.07 0.29 -0.51 4.44 4.41 1cisA4 PRO 82 HB2 0.04 0.27 0.21 -0.04 2.28 2.76 1cisA4 PRO 82 HB3 0.06 -0.17 0.21 -0.04 2.02 2.08 1cisA4 PRO 82 HG2 0.33 -0.02 -0.03 -0.04 2.03 2.26 1cisA4 PRO 82 HG3 0.04 0.02 0.04 -0.04 2.03 2.08 1cisA4 PRO 82 HD2 0.28 0.07 0.22 -0.04 3.68 4.20 1cisA4 PRO 82 HD3 0.12 0.40 0.35 -0.04 3.65 4.49 1cisA4 ARG 83 H 0.18 0.32 0.29 -0.55 8.46 8.70 1cisA4 ARG 83 HA 0.41 0.24 0.94 -0.75 4.34 5.19 1cisA4 ARG 83 HB2 0.14 -0.02 -0.04 -0.04 1.90 1.94 1cisA4 ARG 83 HB3 0.13 -0.04 0.13 -0.04 1.80 1.98 1cisA4 ARG 83 HG2 0.11 0.04 -0.23 -0.04 1.67 1.54 1cisA4 ARG 83 HG3 0.12 0.04 -0.34 -0.04 1.67 1.44 1cisA4 ARG 83 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.13 1cisA4 ARG 83 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1cisA4 VAL 84 H 0.28 0.42 0.26 -0.55 8.24 8.66 1cisA4 VAL 84 HA 0.26 0.10 0.63 -0.75 4.13 4.37 1cisA4 VAL 84 HB 0.29 -0.13 0.25 -0.04 2.12 2.49 1cisA4 VAL 84 HG13 0.12 0.04 -0.00 -0.04 0.97 1.09 1cisA4 VAL 84 HG23 0.35 0.03 0.10 -0.04 0.95 1.39 1cisA4 GLY 85 H 0.32 0.04 0.03 -0.55 8.43 8.27 1cisA4 GLY 85 HA2 0.17 0.23 0.40 -0.51 4.01 4.29 1cisA4 GLY 85 HA3 -0.20 -0.08 0.10 -0.51 4.01 3.32