============================================================================= 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 11.865 1.278 -3.012 -99.200 -91.000 TRP6 5 1.020 10.093 1.847 -4.405 -99.200 -91.000 TYR 41 0.840 5.474 10.436 -17.290 -99.200 -91.000 TYR 44 0.840 1.447 6.780 -8.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cisA1 MET 20 HA 0.00 -0.07 0.19 -0.75 4.52 3.88 1cisA1 MET 20 HB2 0.05 -0.02 0.02 -0.04 2.15 2.15 1cisA1 MET 20 HB3 0.07 -0.01 0.23 -0.04 2.03 2.28 1cisA1 MET 20 HG2 0.04 0.16 0.18 -0.04 2.63 2.97 1cisA1 MET 20 HG3 0.03 -0.05 0.15 -0.04 2.56 2.64 1cisA1 MET 20 HE3 0.02 -0.00 0.06 -0.04 2.10 2.14 1cisA1 LYS 21 H 0.02 0.12 0.11 -0.55 8.42 8.11 1cisA1 LYS 21 HA -0.22 0.05 0.82 -0.75 4.32 4.22 1cisA1 LYS 21 HB2 -0.16 -0.00 0.09 -0.04 1.87 1.75 1cisA1 LYS 21 HB3 -0.63 0.03 -0.05 -0.04 1.79 1.10 1cisA1 LYS 21 HG2 -0.71 0.13 0.22 -0.04 1.46 1.06 1cisA1 LYS 21 HG3 -0.29 0.01 0.11 -0.04 1.46 1.25 1cisA1 LYS 21 HD2 -0.25 -0.04 0.06 -0.04 1.69 1.42 1cisA1 LYS 21 HD3 -0.15 -0.00 0.00 -0.04 1.68 1.49 1cisA1 LYS 21 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.84 1cisA1 LYS 21 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.86 1cisA1 THR 22 H -0.42 0.06 0.24 -0.55 8.28 7.61 1cisA1 THR 22 HA -0.00 0.25 0.77 -0.75 4.39 4.65 1cisA1 THR 22 HB 0.10 -0.11 0.13 -0.04 4.32 4.41 1cisA1 THR 22 HG23 0.04 0.04 -0.17 -0.04 1.22 1.09 1cisA1 GLU 23 H -0.86 -0.00 0.21 -0.55 8.60 7.41 1cisA1 GLU 23 HA -0.08 0.27 0.91 -0.75 4.29 4.63 1cisA1 GLU 23 HB2 -0.24 -0.03 0.10 -0.04 2.09 1.88 1cisA1 GLU 23 HB3 -0.08 0.01 0.04 -0.04 1.99 1.92 1cisA1 GLU 23 HG2 -0.03 0.10 -0.12 -0.04 2.34 2.25 1cisA1 GLU 23 HG3 -0.13 -0.07 -0.13 -0.04 2.34 1.97 1cisA1 TRP 24 H 0.35 0.58 0.14 -0.55 7.97 8.49 1cisA1 TRP 24 HA 0.01 0.20 0.94 -0.75 4.62 5.02 1cisA1 TRP 24 HB2 0.01 0.13 0.13 -0.04 3.23 3.46 1cisA1 TRP 24 HB3 0.01 -0.14 0.20 -0.04 3.23 3.25 1cisA1 TRP 24 HD1 0.01 -0.07 -0.08 -0.04 7.22 7.04 1cisA1 TRP 24 HE1 0.01 0.06 -0.26 -0.04 10.20 9.96 1cisA1 TRP 24 HE3 0.02 0.35 -0.25 -0.04 7.59 7.67 1cisA1 TRP 24 HZ2 0.02 0.15 -0.14 -0.04 7.44 7.42 1cisA1 TRP 24 HZ3 0.03 0.01 -0.31 -0.04 7.13 6.81 1cisA1 TRP 24 HH2 0.02 0.11 -0.11 -0.04 7.19 7.18 1cisA1 PRO 25 HA 0.07 0.04 0.35 -0.51 4.44 4.38 1cisA1 PRO 25 HB2 0.01 0.07 0.01 -0.04 2.28 2.34 1cisA1 PRO 25 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1cisA1 PRO 25 HG2 -0.03 0.05 -0.00 -0.04 2.03 2.01 1cisA1 PRO 25 HG3 -0.04 0.06 0.00 -0.04 2.03 2.01 1cisA1 PRO 25 HD2 -0.14 0.34 -0.25 -0.04 3.68 3.59 1cisA1 PRO 25 HD3 -0.04 0.06 -0.14 -0.04 3.65 3.49 1cisA1 GLU 26 H 0.08 0.04 -0.65 -0.55 8.60 7.52 1cisA1 GLU 26 HA 0.04 0.09 0.34 -0.75 4.29 4.01 1cisA1 GLU 26 HB2 0.13 0.01 -0.10 -0.04 2.09 2.09 1cisA1 GLU 26 HB3 0.06 0.02 0.02 -0.04 1.99 2.05 1cisA1 GLU 26 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1cisA1 GLU 26 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.25 1cisA1 LEU 27 H 0.15 0.42 -0.15 -0.55 8.37 8.24 1cisA1 LEU 27 HA 0.06 0.05 0.48 -0.75 4.35 4.18 1cisA1 LEU 27 HB2 0.13 0.17 0.11 -0.04 1.64 2.01 1cisA1 LEU 27 HB3 0.04 -0.10 0.01 -0.04 1.64 1.55 1cisA1 LEU 27 HG 0.24 -0.08 -0.00 -0.04 1.64 1.76 1cisA1 LEU 27 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.82 1cisA1 LEU 27 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1cisA1 VAL 28 H 0.07 0.13 -0.33 -0.55 8.24 7.56 1cisA1 VAL 28 HA 0.04 0.06 0.21 -0.75 4.13 3.68 1cisA1 VAL 28 HB 0.04 0.08 0.00 -0.04 2.12 2.20 1cisA1 VAL 28 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 1cisA1 VAL 28 HG23 0.06 -0.02 -0.28 -0.04 0.95 0.66 1cisA1 GLY 29 H 0.02 0.78 0.35 -0.55 8.43 9.04 1cisA1 GLY 29 HA2 0.01 -0.09 0.36 -0.51 4.01 3.79 1cisA1 GLY 29 HA3 0.02 0.09 0.60 -0.51 4.01 4.21 1cisA1 LYS 30 H 0.02 0.48 -0.02 -0.55 8.42 8.35 1cisA1 LYS 30 HA 0.01 0.15 0.81 -0.75 4.32 4.53 1cisA1 LYS 30 HB2 0.02 0.11 0.13 -0.04 1.87 2.09 1cisA1 LYS 30 HB3 0.01 -0.21 0.19 -0.04 1.79 1.73 1cisA1 LYS 30 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.29 1cisA1 LYS 30 HG3 0.03 0.25 -0.28 -0.04 1.46 1.41 1cisA1 LYS 30 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1cisA1 LYS 30 HD3 0.02 -0.13 -0.00 -0.04 1.68 1.53 1cisA1 LYS 30 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.87 1cisA1 LYS 30 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 1cisA1 SER 31 H 0.00 0.13 0.18 -0.55 8.46 8.23 1cisA1 SER 31 HA -0.01 0.22 0.70 -0.75 4.49 4.65 1cisA1 SER 31 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 1cisA1 SER 31 HB3 -0.00 0.09 0.14 -0.04 3.93 4.12 1cisA1 VAL 32 H -0.01 0.88 0.47 -0.55 8.24 9.03 1cisA1 VAL 32 HA -0.04 0.07 0.41 -0.75 4.13 3.82 1cisA1 VAL 32 HB -0.02 0.04 -0.18 -0.04 2.12 1.93 1cisA1 VAL 32 HG13 -0.02 0.02 0.08 -0.04 0.97 1.00 1cisA1 VAL 32 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 1cisA1 GLU 33 H -0.02 0.16 -0.00 -0.55 8.60 8.19 1cisA1 GLU 33 HA -0.04 0.12 0.40 -0.75 4.29 4.01 1cisA1 GLU 33 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1cisA1 GLU 33 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 1cisA1 GLU 33 HG2 -0.02 -0.03 0.10 -0.04 2.34 2.34 1cisA1 GLU 33 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1cisA1 GLU 34 H -0.02 0.03 -0.39 -0.55 8.60 7.66 1cisA1 GLU 34 HA -0.02 0.08 0.43 -0.75 4.29 4.03 1cisA1 GLU 34 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 1cisA1 GLU 34 HB3 -0.01 0.06 0.13 -0.04 1.99 2.12 1cisA1 GLU 34 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.15 1cisA1 GLU 34 HG3 0.00 0.02 0.00 -0.04 2.34 2.32 1cisA1 ALA 35 H -0.04 0.57 -0.15 -0.55 8.40 8.24 1cisA1 ALA 35 HA -0.08 -0.03 0.35 -0.75 4.34 3.83 1cisA1 ALA 35 HB3 -0.08 0.05 0.06 -0.04 1.41 1.41 1cisA1 LYS 36 H -0.10 0.67 -0.30 -0.55 8.42 8.13 1cisA1 LYS 36 HA -0.21 -0.00 0.34 -0.75 4.32 3.70 1cisA1 LYS 36 HB2 -0.07 0.16 0.18 -0.04 1.87 2.10 1cisA1 LYS 36 HB3 -0.09 0.00 -0.01 -0.04 1.79 1.66 1cisA1 LYS 36 HG2 -0.11 -0.04 -0.08 -0.04 1.46 1.19 1cisA1 LYS 36 HG3 -0.08 0.18 -0.12 -0.04 1.46 1.40 1cisA1 LYS 36 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 1cisA1 LYS 36 HD3 -0.07 0.05 -0.04 -0.04 1.68 1.59 1cisA1 LYS 36 HE2 -0.05 0.09 -0.14 -0.04 2.99 2.85 1cisA1 LYS 36 HE3 -0.05 -0.07 -0.20 -0.04 2.99 2.62 1cisA1 LYS 37 H -0.07 0.53 -0.09 -0.55 8.42 8.24 1cisA1 LYS 37 HA -0.04 -0.01 0.34 -0.75 4.32 3.86 1cisA1 LYS 37 HB2 -0.03 0.12 0.24 -0.04 1.87 2.16 1cisA1 LYS 37 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1cisA1 LYS 37 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1cisA1 LYS 37 HG3 -0.04 0.19 0.13 -0.04 1.46 1.71 1cisA1 LYS 37 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1cisA1 LYS 37 HD3 -0.02 -0.10 -0.09 -0.04 1.68 1.44 1cisA1 LYS 37 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1cisA1 LYS 37 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1cisA1 VAL 38 H -0.06 0.65 -0.23 -0.55 8.24 8.05 1cisA1 VAL 38 HA 0.04 -0.02 0.42 -0.75 4.13 3.82 1cisA1 VAL 38 HB -0.07 0.15 0.18 -0.04 2.12 2.33 1cisA1 VAL 38 HG13 0.28 -0.02 -0.14 -0.04 0.97 1.05 1cisA1 VAL 38 HG23 0.04 -0.00 -0.05 -0.04 0.95 0.90 1cisA1 ILE 39 H -0.35 0.83 0.03 -0.55 8.25 8.21 1cisA1 ILE 39 HA -0.54 -0.07 0.26 -0.75 4.18 3.08 1cisA1 ILE 39 HB -0.46 0.13 0.13 -0.04 1.89 1.65 1cisA1 ILE 39 HG12 -3.27 -0.05 -0.15 -0.04 1.49 -2.02 1cisA1 ILE 39 HG13 -1.49 -0.08 -0.01 -0.04 1.21 -0.42 1cisA1 ILE 39 HG23 -0.66 -0.01 -0.22 -0.04 0.93 0.00 1cisA1 ILE 39 HD13 -0.58 -0.04 -0.28 -0.04 0.88 -0.06 1cisA1 LEU 40 H -0.13 0.75 -0.29 -0.55 8.37 8.15 1cisA1 LEU 40 HA -0.02 0.16 0.15 -0.75 4.35 3.89 1cisA1 LEU 40 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 1cisA1 LEU 40 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1cisA1 LEU 40 HG -0.09 0.10 -0.08 -0.04 1.64 1.53 1cisA1 LEU 40 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.75 1cisA1 LEU 40 HD23 -0.05 0.08 -0.06 -0.04 0.89 0.82 1cisA1 GLN 41 H 0.01 0.61 -0.13 -0.55 8.47 8.42 1cisA1 GLN 41 HA 0.04 -0.07 0.35 -0.75 4.36 3.92 1cisA1 GLN 41 HB2 0.05 -0.12 0.09 -0.04 2.15 2.12 1cisA1 GLN 41 HB3 0.05 0.13 0.28 -0.04 2.02 2.43 1cisA1 GLN 41 HG2 0.17 0.12 0.06 -0.04 2.40 2.70 1cisA1 GLN 41 HG3 0.10 -0.06 -0.28 -0.04 2.39 2.11 1cisA1 GLN 41 HE21 0.10 -0.06 -0.03 -0.04 6.97 6.94 1cisA1 GLN 41 HE22 0.14 -0.00 -0.05 -0.04 7.69 7.74 1cisA1 ASP 42 H 0.17 0.57 -0.29 -0.55 8.40 8.29 1cisA1 ASP 42 HA 0.13 -0.06 0.53 -0.75 4.63 4.48 1cisA1 ASP 42 HB2 0.55 0.15 0.12 -0.04 2.71 3.49 1cisA1 ASP 42 HB3 0.42 0.10 0.06 -0.04 2.70 3.24 1cisA1 LYS 43 H 0.18 0.74 0.01 -0.55 8.42 8.80 1cisA1 LYS 43 HA 0.10 0.10 0.81 -0.75 4.32 4.58 1cisA1 LYS 43 HB2 0.28 0.08 -0.07 -0.04 1.87 2.11 1cisA1 LYS 43 HB3 0.16 0.04 0.14 -0.04 1.79 2.10 1cisA1 LYS 43 HG2 0.07 -0.17 0.02 -0.04 1.46 1.34 1cisA1 LYS 43 HG3 0.10 0.01 0.04 -0.04 1.46 1.58 1cisA1 LYS 43 HD2 0.17 -0.01 -0.06 -0.04 1.69 1.75 1cisA1 LYS 43 HD3 0.23 -0.05 -0.11 -0.04 1.68 1.72 1cisA1 LYS 43 HE2 0.07 -0.09 -0.82 -0.04 2.99 2.11 1cisA1 LYS 43 HE3 0.04 -0.03 -0.46 -0.04 2.99 2.50 1cisA1 PRO 44 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1cisA1 PRO 44 HB2 0.02 -0.11 0.09 -0.04 2.28 2.24 1cisA1 PRO 44 HB3 0.01 -0.05 0.05 -0.04 2.02 2.00 1cisA1 PRO 44 HG2 0.03 -0.07 0.06 -0.04 2.03 2.01 1cisA1 PRO 44 HG3 0.03 0.22 0.04 -0.04 2.03 2.28 1cisA1 PRO 44 HD2 0.04 -0.04 0.13 -0.04 3.68 3.77 1cisA1 PRO 44 HD3 0.06 0.35 -0.55 -0.04 3.65 3.48 1cisA1 GLU 45 H 0.02 0.08 -0.20 -0.55 8.60 7.95 1cisA1 GLU 45 HA -0.00 0.06 0.52 -0.75 4.29 4.12 1cisA1 GLU 45 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 1cisA1 GLU 45 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 1cisA1 GLU 45 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1cisA1 GLU 45 HG3 0.02 -0.02 0.00 -0.04 2.34 2.31 1cisA1 ALA 46 H 0.01 0.65 -0.26 -0.55 8.40 8.24 1cisA1 ALA 46 HA -0.01 0.35 0.42 -0.75 4.34 4.35 1cisA1 ALA 46 HB3 -0.04 -0.03 -0.11 -0.04 1.41 1.18 1cisA1 GLN 47 H -0.03 0.59 0.33 -0.55 8.47 8.82 1cisA1 GLN 47 HA -0.04 0.12 0.73 -0.75 4.36 4.41 1cisA1 GLN 47 HB2 -0.05 -0.15 0.21 -0.04 2.15 2.13 1cisA1 GLN 47 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 1cisA1 GLN 47 HG2 -0.03 0.07 -0.03 -0.04 2.40 2.36 1cisA1 GLN 47 HG3 -0.04 0.06 -0.20 -0.04 2.39 2.18 1cisA1 GLN 47 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.90 1cisA1 GLN 47 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.53 1cisA1 ILE 48 H -0.06 0.27 0.08 -0.55 8.25 8.00 1cisA1 ILE 48 HA -0.10 0.21 0.72 -0.75 4.18 4.26 1cisA1 ILE 48 HB -0.08 -0.06 0.12 -0.04 1.89 1.83 1cisA1 ILE 48 HG12 -0.08 0.21 -0.05 -0.04 1.49 1.53 1cisA1 ILE 48 HG13 -0.10 -0.06 -0.03 -0.04 1.21 0.98 1cisA1 ILE 48 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1cisA1 ILE 48 HD13 -0.18 0.00 -0.27 -0.04 0.88 0.40 1cisA1 ILE 49 H -0.05 0.89 0.46 -0.55 8.25 9.00 1cisA1 ILE 49 HA -0.02 0.08 0.66 -0.75 4.18 4.15 1cisA1 ILE 49 HB -0.00 0.11 0.16 -0.04 1.89 2.11 1cisA1 ILE 49 HG12 -0.02 0.02 -0.31 -0.04 1.49 1.15 1cisA1 ILE 49 HG13 -0.03 0.17 -0.18 -0.04 1.21 1.14 1cisA1 ILE 49 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.85 1cisA1 ILE 49 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1cisA1 VAL 50 H -0.01 0.19 0.21 -0.55 8.24 8.08 1cisA1 VAL 50 HA -0.01 0.18 1.11 -0.75 4.13 4.65 1cisA1 VAL 50 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1cisA1 VAL 50 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 1cisA1 VAL 50 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.63 1cisA1 LEU 51 H -0.00 0.89 0.44 -0.55 8.37 9.15 1cisA1 LEU 51 HA -0.00 0.05 0.53 -0.75 4.35 4.17 1cisA1 LEU 51 HB2 -0.01 -0.08 0.20 -0.04 1.64 1.71 1cisA1 LEU 51 HB3 -0.00 0.02 -0.09 -0.04 1.64 1.53 1cisA1 LEU 51 HG 0.00 0.24 -0.26 -0.04 1.64 1.58 1cisA1 LEU 51 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1cisA1 LEU 51 HD23 0.01 -0.02 -0.30 -0.04 0.89 0.53 1cisA1 GLU 52 H -0.00 0.12 0.17 -0.55 8.60 8.34 1cisA1 GLU 52 HA 0.00 0.33 0.92 -0.75 4.29 4.79 1cisA1 GLU 52 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1cisA1 GLU 52 HB3 0.00 -0.13 0.21 -0.04 1.99 2.02 1cisA1 GLU 52 HG2 -0.00 0.12 -0.05 -0.04 2.34 2.37 1cisA1 GLU 52 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.26 1cisA1 LYS 53 H 0.01 0.12 0.04 -0.55 8.42 8.03 1cisA1 LYS 53 HA 0.01 0.05 0.16 -0.75 4.32 3.79 1cisA1 LYS 53 HB2 0.01 0.04 0.06 -0.04 1.87 1.95 1cisA1 LYS 53 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 1cisA1 LYS 53 HG2 0.01 -0.01 -0.40 -0.04 1.46 1.02 1cisA1 LYS 53 HG3 0.01 0.06 -0.08 -0.04 1.46 1.40 1cisA1 LYS 53 HD2 0.00 0.05 -0.10 -0.04 1.69 1.59 1cisA1 LYS 53 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1cisA1 LYS 53 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1cisA1 LYS 53 HE3 0.00 -0.03 -0.19 -0.04 2.99 2.73 1cisA1 GLN 54 H 0.01 0.12 0.02 -0.55 8.47 8.08 1cisA1 GLN 54 HA 0.02 0.21 0.54 -0.75 4.36 4.37 1cisA1 GLN 54 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 1cisA1 GLN 54 HB3 0.02 0.05 0.17 -0.04 2.02 2.21 1cisA1 GLN 54 HG2 0.03 0.15 -0.02 -0.04 2.40 2.52 1cisA1 GLN 54 HG3 0.03 -0.15 -0.04 -0.04 2.39 2.18 1cisA1 GLN 54 HE21 0.02 0.01 0.05 -0.04 6.97 7.01 1cisA1 GLN 54 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1cisA1 ALA 55 H 0.00 0.71 -1.01 -0.55 8.40 7.56 1cisA1 ALA 55 HA -0.00 0.14 0.63 -0.75 4.34 4.35 1cisA1 ALA 55 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.29 1cisA1 VAL 56 H -0.01 0.34 -0.22 -0.55 8.24 7.81 1cisA1 VAL 56 HA -0.04 0.10 0.78 -0.75 4.13 4.21 1cisA1 VAL 56 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1cisA1 VAL 56 HG13 -0.08 0.01 -0.22 -0.04 0.97 0.64 1cisA1 VAL 56 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1cisA1 ASP 57 H -0.05 0.15 -0.07 -0.55 8.40 7.89 1cisA1 ASP 57 HA -0.03 0.23 0.81 -0.75 4.63 4.89 1cisA1 ASP 57 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.72 1cisA1 ASP 57 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.65 1cisA1 ASN 58 H -0.05 0.03 0.10 -0.55 8.53 8.07 1cisA1 ASN 58 HA -0.05 0.13 0.43 -0.75 4.76 4.52 1cisA1 ASN 58 HB2 -0.04 0.05 0.17 -0.04 2.88 3.02 1cisA1 ASN 58 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 1cisA1 ASN 58 HD21 -0.03 0.02 0.05 -0.04 7.03 7.03 1cisA1 ASN 58 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 1cisA1 ALA 59 H -0.10 0.63 0.07 -0.55 8.40 8.45 1cisA1 ALA 59 HA -0.46 0.10 0.74 -0.75 4.34 3.97 1cisA1 ALA 59 HB3 -0.30 0.01 -0.05 -0.04 1.41 1.02 1cisA1 TYR 60 H -1.04 0.07 0.12 -0.55 8.29 6.89 1cisA1 TYR 60 HA 0.00 0.10 0.61 -0.75 4.56 4.52 1cisA1 TYR 60 HB2 -0.00 -0.05 0.11 -0.04 3.06 3.08 1cisA1 TYR 60 HB3 -0.00 0.01 0.05 -0.04 2.98 3.00 1cisA1 TYR 60 HD2 -0.00 0.14 -0.16 -0.04 7.15 7.09 1cisA1 TYR 60 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1cisA1 ALA 61 H 0.16 0.03 0.11 -0.55 8.40 8.15 1cisA1 ALA 61 HA 0.09 0.02 0.27 -0.75 4.34 3.96 1cisA1 ALA 61 HB3 0.04 -0.02 0.14 -0.04 1.41 1.53 1cisA1 GLU 62 H 0.06 0.00 0.13 -0.55 8.60 8.25 1cisA1 GLU 62 HA 0.10 -0.01 0.35 -0.75 4.29 3.98 1cisA1 GLU 62 HB2 0.05 -0.04 0.16 -0.04 2.09 2.22 1cisA1 GLU 62 HB3 0.07 0.10 -0.02 -0.04 1.99 2.10 1cisA1 GLU 62 HG2 0.06 0.01 0.09 -0.04 2.34 2.46 1cisA1 GLU 62 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1cisA1 TYR 63 H 0.20 0.02 0.14 -0.55 8.29 8.10 1cisA1 TYR 63 HA 0.07 0.01 0.34 -0.75 4.56 4.22 1cisA1 TYR 63 HB2 0.04 0.04 0.15 -0.04 3.06 3.24 1cisA1 TYR 63 HB3 0.03 0.01 0.05 -0.04 2.98 3.03 1cisA1 TYR 63 HD2 0.04 0.01 -0.07 -0.04 7.15 7.08 1cisA1 TYR 63 HE2 0.04 0.12 -0.02 -0.04 6.85 6.95 1cisA1 ARG 64 H -1.17 0.03 0.07 -0.55 8.46 6.83 1cisA1 ARG 64 HA -0.17 0.22 0.87 -0.75 4.34 4.51 1cisA1 ARG 64 HB2 -0.26 0.15 0.11 -0.04 1.90 1.87 1cisA1 ARG 64 HB3 -0.17 -0.18 0.18 -0.04 1.80 1.59 1cisA1 ARG 64 HG2 -0.20 -0.02 -0.03 -0.04 1.67 1.38 1cisA1 ARG 64 HG3 -0.15 0.24 -0.33 -0.04 1.67 1.40 1cisA1 ARG 64 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1cisA1 ARG 64 HD3 -0.23 0.05 -0.10 -0.04 3.22 2.89 1cisA1 ILE 65 H 0.04 0.22 -0.06 -0.55 8.25 7.90 1cisA1 ILE 65 HA 0.19 0.08 0.33 -0.75 4.18 4.03 1cisA1 ILE 65 HB 0.42 -0.04 0.07 -0.04 1.89 2.30 1cisA1 ILE 65 HG12 0.10 0.02 0.04 -0.04 1.49 1.61 1cisA1 ILE 65 HG13 0.17 0.06 0.15 -0.04 1.21 1.54 1cisA1 ILE 65 HG23 0.13 -0.00 -0.05 -0.04 0.93 0.96 1cisA1 ILE 65 HD13 0.10 -0.00 0.01 -0.04 0.88 0.95 1cisA1 ASP 66 H -0.06 -0.17 -1.40 -0.55 8.40 6.23 1cisA1 ASP 66 HA 0.01 0.13 0.52 -0.75 4.63 4.53 1cisA1 ASP 66 HB2 -0.03 0.05 -0.08 -0.04 2.71 2.60 1cisA1 ASP 66 HB3 -0.01 -0.00 -0.05 -0.04 2.70 2.59 1cisA1 ARG 67 H -0.09 -0.04 0.04 -0.55 8.46 7.82 1cisA1 ARG 67 HA -0.05 0.11 0.76 -0.75 4.34 4.41 1cisA1 ARG 67 HB2 -0.07 -0.06 0.09 -0.04 1.90 1.82 1cisA1 ARG 67 HB3 -0.10 -0.12 0.13 -0.04 1.80 1.67 1cisA1 ARG 67 HG2 -0.04 0.11 -0.24 -0.04 1.67 1.47 1cisA1 ARG 67 HG3 -0.03 0.14 0.03 -0.04 1.67 1.77 1cisA1 ARG 67 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.08 1cisA1 ARG 67 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1cisA1 VAL 68 H -0.05 0.75 0.37 -0.55 8.24 8.77 1cisA1 VAL 68 HA 0.04 0.38 0.87 -0.75 4.13 4.67 1cisA1 VAL 68 HB -0.18 -0.09 -0.09 -0.04 2.12 1.72 1cisA1 VAL 68 HG13 -0.25 -0.02 -0.43 -0.04 0.97 0.23 1cisA1 VAL 68 HG23 -0.00 -0.02 -0.34 -0.04 0.95 0.55 1cisA1 ARG 69 H 0.04 0.64 0.30 -0.55 8.46 8.89 1cisA1 ARG 69 HA -0.00 0.10 0.87 -0.75 4.34 4.55 1cisA1 ARG 69 HB2 0.03 -0.04 -0.07 -0.04 1.90 1.78 1cisA1 ARG 69 HB3 0.03 -0.05 -0.09 -0.04 1.80 1.65 1cisA1 ARG 69 HG2 0.08 -0.04 -0.08 -0.04 1.67 1.59 1cisA1 ARG 69 HG3 0.04 0.15 -0.08 -0.04 1.67 1.74 1cisA1 ARG 69 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 1cisA1 ARG 69 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.18 1cisA1 LEU 70 H -0.01 0.26 0.07 -0.55 8.37 8.15 1cisA1 LEU 70 HA -0.01 0.08 0.92 -0.75 4.35 4.59 1cisA1 LEU 70 HB2 -0.05 0.30 0.08 -0.04 1.64 1.93 1cisA1 LEU 70 HB3 -0.03 -0.12 -0.08 -0.04 1.64 1.37 1cisA1 LEU 70 HG -0.10 0.09 -0.24 -0.04 1.64 1.35 1cisA1 LEU 70 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1cisA1 LEU 70 HD23 -0.03 -0.05 -0.13 -0.04 0.89 0.64 1cisA1 ALA 71 H 0.02 0.19 -0.06 -0.55 8.40 8.01 1cisA1 ALA 71 HA 0.01 0.32 0.35 -0.75 4.34 4.26 1cisA1 ALA 71 HB3 0.02 -0.04 -0.25 -0.04 1.41 1.10 1cisA1 VAL 72 H -0.00 0.70 0.22 -0.55 8.24 8.60 1cisA1 VAL 72 HA 0.00 -0.06 1.03 -0.75 4.13 4.35 1cisA1 VAL 72 HB -0.00 -0.09 0.09 -0.04 2.12 2.08 1cisA1 VAL 72 HG13 -0.01 -0.02 -0.36 -0.04 0.97 0.53 1cisA1 VAL 72 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1cisA1 ASP 73 H 0.00 0.49 0.23 -0.55 8.40 8.58 1cisA1 ASP 73 HA 0.00 0.22 0.80 -0.75 4.63 4.90 1cisA1 ASP 73 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 1cisA1 ASP 73 HB3 0.00 0.08 0.03 -0.04 2.70 2.78 1cisA1 LYS 74 H 0.00 0.19 0.15 -0.55 8.42 8.20 1cisA1 LYS 74 HA -0.00 0.13 0.38 -0.75 4.32 4.07 1cisA1 LYS 74 HB2 -0.00 0.01 0.08 -0.04 1.87 1.92 1cisA1 LYS 74 HB3 -0.00 0.05 0.15 -0.04 1.79 1.96 1cisA1 LYS 74 HG2 0.00 -0.04 0.12 -0.04 1.46 1.50 1cisA1 LYS 74 HG3 -0.00 0.05 0.07 -0.04 1.46 1.53 1cisA1 LYS 74 HD2 -0.00 0.04 0.04 -0.04 1.69 1.72 1cisA1 LYS 74 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.48 1cisA1 LYS 74 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1cisA1 LYS 74 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1cisA1 LEU 75 H -0.00 -0.06 -0.91 -0.55 8.37 6.85 1cisA1 LEU 75 HA -0.00 0.25 0.79 -0.75 4.35 4.63 1cisA1 LEU 75 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 1cisA1 LEU 75 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 1cisA1 LEU 75 HG 0.00 -0.18 -0.25 -0.04 1.64 1.17 1cisA1 LEU 75 HD13 0.00 0.02 -0.04 -0.04 0.93 0.87 1cisA1 LEU 75 HD23 -0.00 0.09 -0.18 -0.04 0.89 0.76 1cisA1 ASP 76 H -0.00 0.31 -0.31 -0.55 8.40 7.85 1cisA1 ASP 76 HA -0.01 0.10 0.32 -0.75 4.63 4.29 1cisA1 ASP 76 HB2 -0.01 -0.12 0.22 -0.04 2.71 2.76 1cisA1 ASP 76 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1cisA1 ASN 77 H -0.00 -0.10 -0.47 -0.55 8.53 7.41 1cisA1 ASN 77 HA -0.00 0.02 1.02 -0.75 4.76 5.05 1cisA1 ASN 77 HB2 0.00 -0.18 -0.15 -0.04 2.88 2.51 1cisA1 ASN 77 HB3 0.00 0.21 -0.06 -0.04 2.79 2.91 1cisA1 ASN 77 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.87 1cisA1 ASN 77 HD22 0.00 -0.06 -0.35 -0.04 7.74 7.29 1cisA1 ILE 78 H 0.01 0.79 0.14 -0.55 8.25 8.64 1cisA1 ILE 78 HA 0.01 0.05 0.61 -0.75 4.18 4.10 1cisA1 ILE 78 HB 0.02 0.11 -0.13 -0.04 1.89 1.85 1cisA1 ILE 78 HG12 -0.00 0.07 -0.34 -0.04 1.49 1.18 1cisA1 ILE 78 HG13 0.00 -0.00 -0.15 -0.04 1.21 1.02 1cisA1 ILE 78 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.72 1cisA1 ILE 78 HD13 -0.02 -0.04 -0.39 -0.04 0.88 0.40 1cisA1 ALA 79 H 0.01 0.41 0.53 -0.55 8.40 8.80 1cisA1 ALA 79 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1cisA1 ALA 79 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.22 1cisA1 GLN 80 H 0.02 0.48 0.05 -0.55 8.47 8.48 1cisA1 GLN 80 HA 0.03 0.23 0.77 -0.75 4.36 4.64 1cisA1 GLN 80 HB2 0.02 -0.15 -0.15 -0.04 2.15 1.83 1cisA1 GLN 80 HB3 0.04 0.13 -0.11 -0.04 2.02 2.04 1cisA1 GLN 80 HG2 0.02 -0.04 0.05 -0.04 2.40 2.39 1cisA1 GLN 80 HG3 0.03 0.00 0.14 -0.04 2.39 2.52 1cisA1 GLN 80 HE21 0.01 0.01 0.01 -0.04 6.97 6.97 1cisA1 GLN 80 HE22 0.01 0.00 0.03 -0.04 7.69 7.70 1cisA1 VAL 81 H 0.05 0.09 0.06 -0.55 8.24 7.89 1cisA1 VAL 81 HA 0.11 0.12 0.31 -0.75 4.13 3.91 1cisA1 VAL 81 HB 0.06 -0.01 0.11 -0.04 2.12 2.24 1cisA1 VAL 81 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1cisA1 VAL 81 HG23 0.04 -0.00 0.05 -0.04 0.95 1.00 1cisA1 PRO 82 HA 0.10 0.09 0.62 -0.51 4.44 4.75 1cisA1 PRO 82 HB2 0.01 0.26 0.08 -0.04 2.28 2.60 1cisA1 PRO 82 HB3 0.04 -0.20 0.12 -0.04 2.02 1.95 1cisA1 PRO 82 HG2 0.27 0.00 0.03 -0.04 2.03 2.29 1cisA1 PRO 82 HG3 0.03 0.00 0.03 -0.04 2.03 2.05 1cisA1 PRO 82 HD2 0.26 -0.06 0.16 -0.04 3.68 4.01 1cisA1 PRO 82 HD3 0.12 0.37 0.27 -0.04 3.65 4.37 1cisA1 ARG 83 H 0.15 0.26 0.21 -0.55 8.46 8.52 1cisA1 ARG 83 HA 0.40 0.19 0.99 -0.75 4.34 5.17 1cisA1 ARG 83 HB2 0.14 0.06 -0.08 -0.04 1.90 1.98 1cisA1 ARG 83 HB3 0.16 0.01 0.06 -0.04 1.80 1.99 1cisA1 ARG 83 HG2 0.15 -0.02 -0.91 -0.04 1.67 0.85 1cisA1 ARG 83 HG3 0.10 0.04 -0.16 -0.04 1.67 1.61 1cisA1 ARG 83 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.16 1cisA1 ARG 83 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.10 1cisA1 VAL 84 H 0.37 0.75 0.32 -0.55 8.24 9.13 1cisA1 VAL 84 HA 0.17 0.07 0.68 -0.75 4.13 4.29 1cisA1 VAL 84 HB 0.30 -0.15 0.26 -0.04 2.12 2.49 1cisA1 VAL 84 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1cisA1 VAL 84 HG23 0.37 0.02 0.11 -0.04 0.95 1.41 1cisA1 GLY 85 H 0.06 0.03 -0.03 -0.55 8.43 7.94 1cisA1 GLY 85 HA2 -0.22 0.30 0.64 -0.51 4.01 4.21 1cisA1 GLY 85 HA3 -1.30 -0.33 0.17 -0.51 4.01 2.04