============================================================================= 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 11.788 1.385 -3.072 -99.200 -91.000 TRP6 5 1.020 9.969 1.901 -4.413 -99.200 -91.000 TYR 41 0.840 8.005 10.599 -17.581 -99.200 -91.000 TYR 44 0.840 0.479 6.547 -9.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cisA15 MET 20 HA -0.01 -0.09 0.17 -0.75 4.52 3.83 1cisA15 MET 20 HB2 0.05 -0.09 0.17 -0.04 2.15 2.23 1cisA15 MET 20 HB3 0.03 -0.01 0.13 -0.04 2.03 2.14 1cisA15 MET 20 HG2 0.03 -0.01 -0.22 -0.04 2.63 2.39 1cisA15 MET 20 HG3 0.05 0.30 0.08 -0.04 2.56 2.95 1cisA15 MET 20 HE3 0.02 -0.00 0.06 -0.04 2.10 2.14 1cisA15 LYS 21 H -0.02 0.06 0.07 -0.55 8.42 7.98 1cisA15 LYS 21 HA -0.33 0.03 0.67 -0.75 4.32 3.93 1cisA15 LYS 21 HB2 -0.17 -0.01 0.06 -0.04 1.87 1.71 1cisA15 LYS 21 HB3 -1.54 0.03 -0.13 -0.04 1.79 0.10 1cisA15 LYS 21 HG2 -0.47 0.03 0.15 -0.04 1.46 1.13 1cisA15 LYS 21 HG3 -0.20 0.00 -0.02 -0.04 1.46 1.20 1cisA15 LYS 21 HD2 -0.40 0.03 0.12 -0.04 1.69 1.40 1cisA15 LYS 21 HD3 -0.12 -0.04 0.02 -0.04 1.68 1.51 1cisA15 LYS 21 HE2 0.17 0.03 -0.10 -0.04 2.99 3.04 1cisA15 LYS 21 HE3 0.26 -0.07 -0.07 -0.04 2.99 3.07 1cisA15 THR 22 H -0.62 0.01 0.27 -0.55 8.28 7.40 1cisA15 THR 22 HA -0.29 0.16 0.65 -0.75 4.39 4.16 1cisA15 THR 22 HB -0.06 -0.05 0.08 -0.04 4.32 4.25 1cisA15 THR 22 HG23 -0.06 0.04 -0.19 -0.04 1.22 0.97 1cisA15 GLU 23 H -0.82 0.10 0.30 -0.55 8.60 7.63 1cisA15 GLU 23 HA -0.00 0.26 0.94 -0.75 4.29 4.73 1cisA15 GLU 23 HB2 -0.17 -0.04 0.07 -0.04 2.09 1.91 1cisA15 GLU 23 HB3 -0.04 0.03 0.05 -0.04 1.99 2.00 1cisA15 GLU 23 HG2 -0.03 0.12 -0.11 -0.04 2.34 2.28 1cisA15 GLU 23 HG3 -0.16 -0.13 -0.36 -0.04 2.34 1.66 1cisA15 TRP 24 H 0.37 0.74 0.15 -0.55 7.97 8.68 1cisA15 TRP 24 HA 0.00 0.16 0.89 -0.75 4.62 4.92 1cisA15 TRP 24 HB2 0.00 0.17 0.10 -0.04 3.23 3.46 1cisA15 TRP 24 HB3 0.00 -0.09 0.09 -0.04 3.23 3.19 1cisA15 TRP 24 HD1 0.00 -0.05 -0.12 -0.04 7.22 7.02 1cisA15 TRP 24 HE1 0.01 0.02 -0.25 -0.04 10.20 9.94 1cisA15 TRP 24 HE3 0.01 0.37 -0.44 -0.04 7.59 7.49 1cisA15 TRP 24 HZ2 0.01 0.15 -0.18 -0.04 7.44 7.37 1cisA15 TRP 24 HZ3 0.02 -0.04 -0.42 -0.04 7.13 6.65 1cisA15 TRP 24 HH2 0.02 0.07 -0.18 -0.04 7.19 7.05 1cisA15 PRO 25 HA 0.06 0.07 0.50 -0.51 4.44 4.55 1cisA15 PRO 25 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1cisA15 PRO 25 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1cisA15 PRO 25 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1cisA15 PRO 25 HG3 -0.04 0.10 0.05 -0.04 2.03 2.09 1cisA15 PRO 25 HD2 -0.13 0.37 -0.04 -0.04 3.68 3.84 1cisA15 PRO 25 HD3 -0.04 0.09 -0.18 -0.04 3.65 3.47 1cisA15 GLU 26 H 0.03 0.16 -0.12 -0.55 8.60 8.12 1cisA15 GLU 26 HA 0.04 0.05 0.27 -0.75 4.29 3.90 1cisA15 GLU 26 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1cisA15 GLU 26 HB3 0.12 -0.01 -0.06 -0.04 1.99 2.01 1cisA15 GLU 26 HG2 0.07 0.02 -0.12 -0.04 2.34 2.27 1cisA15 GLU 26 HG3 0.04 -0.00 0.04 -0.04 2.34 2.38 1cisA15 LEU 27 H 0.14 0.20 -0.81 -0.55 8.37 7.35 1cisA15 LEU 27 HA 0.06 0.18 0.80 -0.75 4.35 4.63 1cisA15 LEU 27 HB2 0.04 -0.10 0.13 -0.04 1.64 1.66 1cisA15 LEU 27 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.59 1cisA15 LEU 27 HG 0.27 -0.06 -0.08 -0.04 1.64 1.73 1cisA15 LEU 27 HD13 0.09 0.00 -0.17 -0.04 0.93 0.81 1cisA15 LEU 27 HD23 -0.05 -0.05 0.03 -0.04 0.89 0.78 1cisA15 VAL 28 H 0.06 0.63 0.09 -0.55 8.24 8.47 1cisA15 VAL 28 HA 0.03 0.03 0.54 -0.75 4.13 3.98 1cisA15 VAL 28 HB 0.03 0.02 0.10 -0.04 2.12 2.22 1cisA15 VAL 28 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 1cisA15 VAL 28 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1cisA15 GLY 29 H 0.01 0.79 0.34 -0.55 8.43 9.03 1cisA15 GLY 29 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1cisA15 GLY 29 HA3 0.01 0.09 0.58 -0.51 4.01 4.18 1cisA15 LYS 30 H 0.01 0.12 -0.02 -0.55 8.42 7.98 1cisA15 LYS 30 HA 0.00 0.17 0.78 -0.75 4.32 4.53 1cisA15 LYS 30 HB2 0.01 0.30 0.07 -0.04 1.87 2.21 1cisA15 LYS 30 HB3 0.01 -0.18 0.17 -0.04 1.79 1.74 1cisA15 LYS 30 HG2 0.02 0.06 -0.73 -0.04 1.46 0.76 1cisA15 LYS 30 HG3 0.02 0.03 -0.11 -0.04 1.46 1.36 1cisA15 LYS 30 HD2 0.01 -0.09 0.06 -0.04 1.69 1.63 1cisA15 LYS 30 HD3 0.01 0.07 -0.10 -0.04 1.68 1.62 1cisA15 LYS 30 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1cisA15 LYS 30 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 1cisA15 SER 31 H -0.00 0.12 0.19 -0.55 8.46 8.22 1cisA15 SER 31 HA -0.01 0.24 0.76 -0.75 4.49 4.73 1cisA15 SER 31 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1cisA15 SER 31 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1cisA15 VAL 32 H -0.02 0.68 0.40 -0.55 8.24 8.75 1cisA15 VAL 32 HA -0.05 0.06 0.64 -0.75 4.13 4.02 1cisA15 VAL 32 HB -0.03 0.09 -0.04 -0.04 2.12 2.10 1cisA15 VAL 32 HG13 -0.03 0.01 0.13 -0.04 0.97 1.05 1cisA15 VAL 32 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.73 1cisA15 GLU 33 H -0.03 0.16 0.08 -0.55 8.60 8.26 1cisA15 GLU 33 HA -0.05 0.11 0.29 -0.75 4.29 3.89 1cisA15 GLU 33 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.06 1cisA15 GLU 33 HB3 -0.02 0.07 0.04 -0.04 1.99 2.03 1cisA15 GLU 33 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.35 1cisA15 GLU 33 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 1cisA15 GLU 34 H -0.03 -0.02 -0.61 -0.55 8.60 7.40 1cisA15 GLU 34 HA -0.02 0.10 0.48 -0.75 4.29 4.10 1cisA15 GLU 34 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.09 1cisA15 GLU 34 HB3 -0.01 0.00 0.12 -0.04 1.99 2.06 1cisA15 GLU 34 HG2 -0.00 0.05 -0.23 -0.04 2.34 2.12 1cisA15 GLU 34 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1cisA15 ALA 35 H -0.03 0.63 0.04 -0.55 8.40 8.49 1cisA15 ALA 35 HA -0.05 -0.03 0.35 -0.75 4.34 3.86 1cisA15 ALA 35 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 1cisA15 LYS 36 H -0.10 0.65 -0.50 -0.55 8.42 7.92 1cisA15 LYS 36 HA -0.24 0.01 0.36 -0.75 4.32 3.70 1cisA15 LYS 36 HB2 -0.13 -0.02 -0.06 -0.04 1.87 1.61 1cisA15 LYS 36 HB3 -0.09 0.30 -0.06 -0.04 1.79 1.89 1cisA15 LYS 36 HG2 -0.07 0.12 0.09 -0.04 1.46 1.57 1cisA15 LYS 36 HG3 -0.09 0.02 -0.20 -0.04 1.46 1.16 1cisA15 LYS 36 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.52 1cisA15 LYS 36 HD3 -0.08 0.06 -0.06 -0.04 1.68 1.56 1cisA15 LYS 36 HE2 -0.08 0.04 -0.16 -0.04 2.99 2.75 1cisA15 LYS 36 HE3 -0.06 -0.11 -0.44 -0.04 2.99 2.33 1cisA15 LYS 37 H -0.06 0.63 0.02 -0.55 8.42 8.45 1cisA15 LYS 37 HA -0.04 -0.01 0.36 -0.75 4.32 3.88 1cisA15 LYS 37 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.86 1cisA15 LYS 37 HB3 -0.03 0.26 0.37 -0.04 1.79 2.35 1cisA15 LYS 37 HG2 -0.02 0.21 0.12 -0.04 1.46 1.73 1cisA15 LYS 37 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.16 1cisA15 LYS 37 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1cisA15 LYS 37 HD3 -0.00 -0.08 0.01 -0.04 1.68 1.57 1cisA15 LYS 37 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1cisA15 LYS 37 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1cisA15 VAL 38 H -0.05 0.72 -0.47 -0.55 8.24 7.89 1cisA15 VAL 38 HA 0.05 -0.01 0.39 -0.75 4.13 3.80 1cisA15 VAL 38 HB -0.03 0.22 0.13 -0.04 2.12 2.40 1cisA15 VAL 38 HG13 0.26 -0.02 -0.15 -0.04 0.97 1.02 1cisA15 VAL 38 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 1cisA15 ILE 39 H -0.28 0.79 0.09 -0.55 8.25 8.30 1cisA15 ILE 39 HA -0.26 -0.09 0.23 -0.75 4.18 3.31 1cisA15 ILE 39 HB -0.45 0.09 0.21 -0.04 1.89 1.70 1cisA15 ILE 39 HG12 -3.54 -0.07 -0.14 -0.04 1.49 -2.30 1cisA15 ILE 39 HG13 -1.28 0.02 0.07 -0.04 1.21 -0.02 1cisA15 ILE 39 HG23 -0.73 -0.01 -0.21 -0.04 0.93 -0.06 1cisA15 ILE 39 HD13 -0.62 -0.04 -0.31 -0.04 0.88 -0.13 1cisA15 LEU 40 H -0.10 0.68 -0.58 -0.55 8.37 7.83 1cisA15 LEU 40 HA -0.01 0.18 0.17 -0.75 4.35 3.94 1cisA15 LEU 40 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 1cisA15 LEU 40 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1cisA15 LEU 40 HG -0.09 0.11 -0.13 -0.04 1.64 1.48 1cisA15 LEU 40 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.74 1cisA15 LEU 40 HD23 -0.05 0.07 -0.06 -0.04 0.89 0.81 1cisA15 GLN 41 H 0.02 0.67 0.06 -0.55 8.47 8.67 1cisA15 GLN 41 HA 0.04 -0.08 0.36 -0.75 4.36 3.93 1cisA15 GLN 41 HB2 0.04 -0.12 0.10 -0.04 2.15 2.13 1cisA15 GLN 41 HB3 0.04 0.16 0.31 -0.04 2.02 2.50 1cisA15 GLN 41 HG2 0.15 0.04 0.01 -0.04 2.40 2.56 1cisA15 GLN 41 HG3 0.09 -0.05 -0.29 -0.04 2.39 2.11 1cisA15 GLN 41 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1cisA15 GLN 41 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.61 1cisA15 ASP 42 H 0.16 0.54 -0.39 -0.55 8.40 8.15 1cisA15 ASP 42 HA 0.12 -0.06 0.46 -0.75 4.63 4.40 1cisA15 ASP 42 HB2 0.51 0.12 0.05 -0.04 2.71 3.36 1cisA15 ASP 42 HB3 0.34 0.08 0.01 -0.04 2.70 3.09 1cisA15 LYS 43 H 0.21 0.61 -0.07 -0.55 8.42 8.62 1cisA15 LYS 43 HA 0.11 0.10 0.79 -0.75 4.32 4.56 1cisA15 LYS 43 HB2 0.32 0.10 -0.05 -0.04 1.87 2.20 1cisA15 LYS 43 HB3 0.21 0.10 0.18 -0.04 1.79 2.23 1cisA15 LYS 43 HG2 0.09 -0.22 0.05 -0.04 1.46 1.33 1cisA15 LYS 43 HG3 0.12 0.04 0.05 -0.04 1.46 1.63 1cisA15 LYS 43 HD2 0.30 0.03 -0.06 -0.04 1.69 1.93 1cisA15 LYS 43 HD3 0.17 -0.09 -0.19 -0.04 1.68 1.53 1cisA15 LYS 43 HE2 0.09 -0.15 -0.42 -0.04 2.99 2.48 1cisA15 LYS 43 HE3 0.06 -0.10 -0.08 -0.04 2.99 2.83 1cisA15 PRO 44 HA 0.02 0.05 0.35 -0.51 4.44 4.34 1cisA15 PRO 44 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 1cisA15 PRO 44 HB3 0.02 -0.05 0.05 -0.04 2.02 1.99 1cisA15 PRO 44 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 1cisA15 PRO 44 HG3 0.03 0.18 0.03 -0.04 2.03 2.23 1cisA15 PRO 44 HD2 0.05 -0.04 0.12 -0.04 3.68 3.77 1cisA15 PRO 44 HD3 0.07 0.32 -0.71 -0.04 3.65 3.29 1cisA15 GLU 45 H 0.03 0.08 -0.43 -0.55 8.60 7.74 1cisA15 GLU 45 HA 0.00 0.02 0.40 -0.75 4.29 3.97 1cisA15 GLU 45 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1cisA15 GLU 45 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1cisA15 GLU 45 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.20 1cisA15 GLU 45 HG3 0.03 0.05 -0.19 -0.04 2.34 2.19 1cisA15 ALA 46 H 0.02 0.56 -0.22 -0.55 8.40 8.21 1cisA15 ALA 46 HA -0.00 0.14 0.27 -0.75 4.34 4.00 1cisA15 ALA 46 HB3 -0.05 -0.03 -0.07 -0.04 1.41 1.23 1cisA15 GLN 47 H -0.02 0.73 0.41 -0.55 8.47 9.04 1cisA15 GLN 47 HA -0.03 0.14 0.78 -0.75 4.36 4.50 1cisA15 GLN 47 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.17 1cisA15 GLN 47 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1cisA15 GLN 47 HG2 -0.02 0.08 -0.15 -0.04 2.40 2.27 1cisA15 GLN 47 HG3 -0.01 -0.13 0.25 -0.04 2.39 2.45 1cisA15 GLN 47 HE21 -0.03 -0.05 -0.09 -0.04 6.97 6.76 1cisA15 GLN 47 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1cisA15 ILE 48 H -0.06 0.55 0.01 -0.55 8.25 8.19 1cisA15 ILE 48 HA -0.11 0.14 0.53 -0.75 4.18 4.00 1cisA15 ILE 48 HB -0.09 -0.05 0.12 -0.04 1.89 1.82 1cisA15 ILE 48 HG12 -0.17 -0.08 -0.20 -0.04 1.49 0.99 1cisA15 ILE 48 HG13 -0.10 0.36 0.02 -0.04 1.21 1.45 1cisA15 ILE 48 HG23 -0.18 -0.02 -0.18 -0.04 0.93 0.51 1cisA15 ILE 48 HD13 -0.19 -0.03 -0.11 -0.04 0.88 0.51 1cisA15 ILE 49 H -0.06 0.76 0.52 -0.55 8.25 8.93 1cisA15 ILE 49 HA -0.03 0.05 0.60 -0.75 4.18 4.05 1cisA15 ILE 49 HB -0.03 0.09 0.12 -0.04 1.89 2.04 1cisA15 ILE 49 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1cisA15 ILE 49 HG13 -0.00 0.18 -0.19 -0.04 1.21 1.16 1cisA15 ILE 49 HG23 -0.07 -0.04 -0.11 -0.04 0.93 0.67 1cisA15 ILE 49 HD13 0.08 -0.02 -0.00 -0.04 0.88 0.90 1cisA15 VAL 50 H -0.04 0.16 0.20 -0.55 8.24 8.01 1cisA15 VAL 50 HA -0.06 0.13 1.13 -0.75 4.13 4.57 1cisA15 VAL 50 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 1cisA15 VAL 50 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 1cisA15 VAL 50 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1cisA15 LEU 51 H -0.06 0.80 0.42 -0.55 8.37 8.98 1cisA15 LEU 51 HA -0.06 0.09 0.75 -0.75 4.35 4.38 1cisA15 LEU 51 HB2 -0.09 -0.07 0.19 -0.04 1.64 1.63 1cisA15 LEU 51 HB3 -0.13 -0.05 -0.08 -0.04 1.64 1.34 1cisA15 LEU 51 HG -0.04 0.23 -0.21 -0.04 1.64 1.57 1cisA15 LEU 51 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 1cisA15 LEU 51 HD23 -0.06 -0.03 -0.29 -0.04 0.89 0.46 1cisA15 GLU 52 H -0.04 0.08 0.16 -0.55 8.60 8.26 1cisA15 GLU 52 HA -0.02 0.34 0.72 -0.75 4.29 4.57 1cisA15 GLU 52 HB2 -0.02 0.08 0.18 -0.04 2.09 2.29 1cisA15 GLU 52 HB3 -0.01 -0.03 0.19 -0.04 1.99 2.10 1cisA15 GLU 52 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1cisA15 GLU 52 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1cisA15 LYS 53 H -0.01 0.05 0.10 -0.55 8.42 8.01 1cisA15 LYS 53 HA -0.00 0.08 0.31 -0.75 4.32 3.95 1cisA15 LYS 53 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.90 1cisA15 LYS 53 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.71 1cisA15 LYS 53 HG2 0.00 0.00 0.01 -0.04 1.46 1.44 1cisA15 LYS 53 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1cisA15 LYS 53 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1cisA15 LYS 53 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1cisA15 LYS 53 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1cisA15 LYS 53 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1cisA15 GLN 54 H 0.00 0.10 0.03 -0.55 8.47 8.05 1cisA15 GLN 54 HA 0.00 0.09 0.18 -0.75 4.36 3.88 1cisA15 GLN 54 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1cisA15 GLN 54 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1cisA15 GLN 54 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1cisA15 GLN 54 HG3 0.00 0.02 0.07 -0.04 2.39 2.44 1cisA15 GLN 54 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1cisA15 GLN 54 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1cisA15 ALA 55 H -0.02 0.52 0.31 -0.55 8.40 8.67 1cisA15 ALA 55 HA -0.01 0.10 0.66 -0.75 4.34 4.34 1cisA15 ALA 55 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.40 1cisA15 VAL 56 H 0.00 0.38 -0.12 -0.55 8.24 7.96 1cisA15 VAL 56 HA 0.00 0.10 0.86 -0.75 4.13 4.34 1cisA15 VAL 56 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1cisA15 VAL 56 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 1cisA15 VAL 56 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 1cisA15 ASP 57 H 0.04 0.22 0.17 -0.55 8.40 8.28 1cisA15 ASP 57 HA 0.03 0.21 0.70 -0.75 4.63 4.82 1cisA15 ASP 57 HB2 0.02 0.09 -0.10 -0.04 2.71 2.67 1cisA15 ASP 57 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.63 1cisA15 ASN 58 H 0.03 0.18 0.06 -0.55 8.53 8.26 1cisA15 ASN 58 HA 0.05 0.28 0.65 -0.75 4.76 4.99 1cisA15 ASN 58 HB2 0.02 -0.03 0.17 -0.04 2.88 3.00 1cisA15 ASN 58 HB3 0.03 0.05 0.17 -0.04 2.79 2.99 1cisA15 ASN 58 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1cisA15 ASN 58 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1cisA15 ALA 59 H 0.07 0.44 -1.05 -0.55 8.40 7.32 1cisA15 ALA 59 HA 0.04 0.12 0.63 -0.75 4.34 4.38 1cisA15 ALA 59 HB3 0.06 -0.01 -0.04 -0.04 1.41 1.38 1cisA15 TYR 60 H 0.15 0.07 0.17 -0.55 8.29 8.13 1cisA15 TYR 60 HA 0.01 0.13 0.73 -0.75 4.56 4.67 1cisA15 TYR 60 HB2 0.01 -0.03 0.05 -0.04 3.06 3.04 1cisA15 TYR 60 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 1cisA15 TYR 60 HD2 0.01 0.10 -0.02 -0.04 7.15 7.20 1cisA15 TYR 60 HE2 -0.00 0.05 0.01 -0.04 6.85 6.86 1cisA15 ALA 61 H -1.37 0.04 0.12 -0.55 8.40 6.65 1cisA15 ALA 61 HA -0.18 0.02 0.30 -0.75 4.34 3.73 1cisA15 ALA 61 HB3 -0.35 -0.01 0.11 -0.04 1.41 1.11 1cisA15 GLU 62 H -0.04 0.01 0.08 -0.55 8.60 8.11 1cisA15 GLU 62 HA 0.07 0.17 0.58 -0.75 4.29 4.36 1cisA15 GLU 62 HB2 0.06 -0.07 0.19 -0.04 2.09 2.22 1cisA15 GLU 62 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1cisA15 GLU 62 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 1cisA15 GLU 62 HG3 -0.03 -0.04 0.07 -0.04 2.34 2.30 1cisA15 TYR 63 H 0.15 0.13 0.14 -0.55 8.29 8.16 1cisA15 TYR 63 HA 0.05 0.14 0.85 -0.75 4.56 4.85 1cisA15 TYR 63 HB2 0.03 0.08 0.02 -0.04 3.06 3.16 1cisA15 TYR 63 HB3 0.03 -0.01 0.13 -0.04 2.98 3.08 1cisA15 TYR 63 HD2 0.03 0.03 -0.09 -0.04 7.15 7.08 1cisA15 TYR 63 HE2 0.04 0.13 -0.21 -0.04 6.85 6.77 1cisA15 ARG 64 H -0.59 0.06 0.06 -0.55 8.46 7.44 1cisA15 ARG 64 HA -0.26 0.21 0.84 -0.75 4.34 4.38 1cisA15 ARG 64 HB2 -0.15 0.03 0.16 -0.04 1.90 1.91 1cisA15 ARG 64 HB3 -0.14 -0.08 0.10 -0.04 1.80 1.64 1cisA15 ARG 64 HG2 -0.07 0.07 -0.03 -0.04 1.67 1.60 1cisA15 ARG 64 HG3 -0.07 0.01 -0.28 -0.04 1.67 1.29 1cisA15 ARG 64 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1cisA15 ARG 64 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 1cisA15 ILE 65 H -0.35 0.24 -0.00 -0.55 8.25 7.59 1cisA15 ILE 65 HA -0.17 0.09 0.26 -0.75 4.18 3.60 1cisA15 ILE 65 HB 0.41 0.00 0.09 -0.04 1.89 2.35 1cisA15 ILE 65 HG12 0.09 0.03 0.07 -0.04 1.49 1.64 1cisA15 ILE 65 HG13 0.19 0.03 0.14 -0.04 1.21 1.53 1cisA15 ILE 65 HG23 0.05 0.00 -0.05 -0.04 0.93 0.90 1cisA15 ILE 65 HD13 0.15 0.00 0.02 -0.04 0.88 1.00 1cisA15 ASP 66 H -0.14 0.01 -1.06 -0.55 8.40 6.66 1cisA15 ASP 66 HA 0.00 0.19 0.65 -0.75 4.63 4.72 1cisA15 ASP 66 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.72 1cisA15 ASP 66 HB3 -0.02 -0.00 -0.14 -0.04 2.70 2.51 1cisA15 ARG 67 H -0.11 0.53 0.22 -0.55 8.46 8.55 1cisA15 ARG 67 HA -0.03 0.13 0.82 -0.75 4.34 4.51 1cisA15 ARG 67 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 1cisA15 ARG 67 HB3 -0.08 -0.11 0.23 -0.04 1.80 1.81 1cisA15 ARG 67 HG2 0.01 -0.07 -0.30 -0.04 1.67 1.27 1cisA15 ARG 67 HG3 0.01 0.25 0.08 -0.04 1.67 1.97 1cisA15 ARG 67 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.29 1cisA15 ARG 67 HD3 0.05 -0.03 0.01 -0.04 3.22 3.20 1cisA15 VAL 68 H -0.04 0.52 -0.01 -0.55 8.24 8.16 1cisA15 VAL 68 HA 0.06 0.20 0.95 -0.75 4.13 4.59 1cisA15 VAL 68 HB -0.20 -0.06 -0.12 -0.04 2.12 1.70 1cisA15 VAL 68 HG13 -0.37 0.01 -0.41 -0.04 0.97 0.16 1cisA15 VAL 68 HG23 0.02 0.00 -0.36 -0.04 0.95 0.57 1cisA15 ARG 69 H 0.04 0.53 0.27 -0.55 8.46 8.74 1cisA15 ARG 69 HA -0.06 0.14 0.76 -0.75 4.34 4.43 1cisA15 ARG 69 HB2 0.00 0.01 0.11 -0.04 1.90 1.98 1cisA15 ARG 69 HB3 -0.07 0.01 -0.10 -0.04 1.80 1.60 1cisA15 ARG 69 HG2 -0.13 -0.03 -0.08 -0.04 1.67 1.39 1cisA15 ARG 69 HG3 -0.01 0.01 -0.10 -0.04 1.67 1.53 1cisA15 ARG 69 HD2 -0.14 0.05 -0.06 -0.04 3.22 3.03 1cisA15 ARG 69 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.04 1cisA15 LEU 70 H -0.07 0.54 0.36 -0.55 8.37 8.66 1cisA15 LEU 70 HA -0.04 0.10 0.87 -0.75 4.35 4.52 1cisA15 LEU 70 HB2 -0.09 0.21 0.01 -0.04 1.64 1.74 1cisA15 LEU 70 HB3 -0.06 -0.10 -0.09 -0.04 1.64 1.35 1cisA15 LEU 70 HG -0.15 0.05 -0.15 -0.04 1.64 1.35 1cisA15 LEU 70 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1cisA15 LEU 70 HD23 -0.06 -0.05 -0.10 -0.04 0.89 0.64 1cisA15 ALA 71 H -0.01 0.25 0.02 -0.55 8.40 8.11 1cisA15 ALA 71 HA -0.02 0.42 0.77 -0.75 4.34 4.76 1cisA15 ALA 71 HB3 0.00 0.00 -0.08 -0.04 1.41 1.29 1cisA15 VAL 72 H -0.03 0.56 0.11 -0.55 8.24 8.33 1cisA15 VAL 72 HA -0.01 0.01 1.08 -0.75 4.13 4.46 1cisA15 VAL 72 HB -0.02 -0.16 -0.03 -0.04 2.12 1.87 1cisA15 VAL 72 HG13 -0.03 -0.03 -0.42 -0.04 0.97 0.45 1cisA15 VAL 72 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 1cisA15 ASP 73 H -0.01 0.36 0.19 -0.55 8.40 8.39 1cisA15 ASP 73 HA -0.01 0.25 0.80 -0.75 4.63 4.92 1cisA15 ASP 73 HB2 -0.00 -0.00 0.19 -0.04 2.71 2.86 1cisA15 ASP 73 HB3 -0.00 0.10 0.03 -0.04 2.70 2.79 1cisA15 LYS 74 H -0.01 0.19 0.16 -0.55 8.42 8.20 1cisA15 LYS 74 HA -0.01 0.19 0.57 -0.75 4.32 4.32 1cisA15 LYS 74 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1cisA15 LYS 74 HB3 -0.00 0.03 0.11 -0.04 1.79 1.88 1cisA15 LYS 74 HG2 -0.00 -0.16 0.07 -0.04 1.46 1.33 1cisA15 LYS 74 HG3 -0.00 0.06 -0.10 -0.04 1.46 1.37 1cisA15 LYS 74 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1cisA15 LYS 74 HD3 -0.00 0.01 0.05 -0.04 1.68 1.69 1cisA15 LYS 74 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 1cisA15 LYS 74 HE3 -0.00 -0.05 0.05 -0.04 2.99 2.95 1cisA15 LEU 75 H -0.01 -0.03 -0.36 -0.55 8.37 7.43 1cisA15 LEU 75 HA -0.01 0.26 0.72 -0.75 4.35 4.57 1cisA15 LEU 75 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.61 1cisA15 LEU 75 HB3 -0.00 0.06 0.14 -0.04 1.64 1.79 1cisA15 LEU 75 HG -0.00 -0.17 -0.40 -0.04 1.64 1.03 1cisA15 LEU 75 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1cisA15 LEU 75 HD23 -0.00 0.05 -0.02 -0.04 0.89 0.88 1cisA15 ASP 76 H -0.01 0.28 -0.40 -0.55 8.40 7.72 1cisA15 ASP 76 HA -0.02 0.11 0.24 -0.75 4.63 4.21 1cisA15 ASP 76 HB2 -0.02 -0.13 0.23 -0.04 2.71 2.75 1cisA15 ASP 76 HB3 -0.02 0.09 0.05 -0.04 2.70 2.78 1cisA15 ASN 77 H -0.01 -0.16 -0.57 -0.55 8.53 7.24 1cisA15 ASN 77 HA -0.01 0.11 1.07 -0.75 4.76 5.18 1cisA15 ASN 77 HB2 -0.00 -0.18 -0.13 -0.04 2.88 2.52 1cisA15 ASN 77 HB3 -0.00 0.18 -0.04 -0.04 2.79 2.88 1cisA15 ASN 77 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.87 1cisA15 ASN 77 HD22 -0.00 -0.04 -0.31 -0.04 7.74 7.34 1cisA15 ILE 78 H -0.01 0.73 0.18 -0.55 8.25 8.60 1cisA15 ILE 78 HA -0.01 0.08 0.54 -0.75 4.18 4.04 1cisA15 ILE 78 HB 0.01 -0.03 0.28 -0.04 1.89 2.11 1cisA15 ILE 78 HG12 -0.01 0.07 -0.18 -0.04 1.49 1.33 1cisA15 ILE 78 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.09 1cisA15 ILE 78 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1cisA15 ILE 78 HD13 -0.03 -0.06 -0.34 -0.04 0.88 0.40 1cisA15 ALA 79 H -0.00 0.46 0.63 -0.55 8.40 8.94 1cisA15 ALA 79 HA 0.00 0.04 0.49 -0.75 4.34 4.12 1cisA15 ALA 79 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 1cisA15 GLN 80 H 0.01 0.65 0.17 -0.55 8.47 8.76 1cisA15 GLN 80 HA 0.02 0.16 0.71 -0.75 4.36 4.50 1cisA15 GLN 80 HB2 0.01 -0.11 -0.21 -0.04 2.15 1.80 1cisA15 GLN 80 HB3 0.02 0.07 -0.10 -0.04 2.02 1.96 1cisA15 GLN 80 HG2 0.02 -0.09 0.15 -0.04 2.40 2.45 1cisA15 GLN 80 HG3 0.01 0.18 0.11 -0.04 2.39 2.65 1cisA15 GLN 80 HE21 0.02 0.08 0.02 -0.04 6.97 7.05 1cisA15 GLN 80 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1cisA15 VAL 81 H 0.04 0.09 0.09 -0.55 8.24 7.91 1cisA15 VAL 81 HA 0.11 0.17 0.23 -0.75 4.13 3.88 1cisA15 VAL 81 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 1cisA15 VAL 81 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 1cisA15 VAL 81 HG23 0.04 0.00 0.06 -0.04 0.95 1.01 1cisA15 PRO 82 HA 0.08 0.16 0.74 -0.51 4.44 4.90 1cisA15 PRO 82 HB2 -0.05 0.19 0.08 -0.04 2.28 2.45 1cisA15 PRO 82 HB3 0.00 -0.23 0.23 -0.04 2.02 1.98 1cisA15 PRO 82 HG2 0.15 -0.00 -0.02 -0.04 2.03 2.12 1cisA15 PRO 82 HG3 -0.04 0.00 0.00 -0.04 2.03 1.95 1cisA15 PRO 82 HD2 0.25 0.08 0.21 -0.04 3.68 4.19 1cisA15 PRO 82 HD3 0.09 0.23 0.16 -0.04 3.65 4.08 1cisA15 ARG 83 H 0.16 0.33 0.24 -0.55 8.46 8.63 1cisA15 ARG 83 HA 0.49 0.21 0.78 -0.75 4.34 5.06 1cisA15 ARG 83 HB2 0.12 -0.03 0.14 -0.04 1.90 2.08 1cisA15 ARG 83 HB3 0.13 -0.02 -0.27 -0.04 1.80 1.60 1cisA15 ARG 83 HG2 0.14 -0.10 -0.40 -0.04 1.67 1.27 1cisA15 ARG 83 HG3 0.17 0.13 -0.05 -0.04 1.67 1.88 1cisA15 ARG 83 HD2 0.07 -0.06 -0.08 -0.04 3.22 3.10 1cisA15 ARG 83 HD3 0.09 0.00 -0.10 -0.04 3.22 3.17 1cisA15 VAL 84 H 0.29 0.61 0.32 -0.55 8.24 8.90 1cisA15 VAL 84 HA 0.21 0.17 0.81 -0.75 4.13 4.56 1cisA15 VAL 84 HB 0.30 -0.08 0.14 -0.04 2.12 2.44 1cisA15 VAL 84 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1cisA15 VAL 84 HG23 0.29 0.06 0.11 -0.04 0.95 1.37 1cisA15 GLY 85 H 0.07 0.67 0.31 -0.55 8.43 8.94 1cisA15 GLY 85 HA2 0.22 0.01 0.20 -0.51 4.01 3.93 1cisA15 GLY 85 HA3 0.18 0.09 0.16 -0.51 4.01 3.93