============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 27 0.840 15.893 20.321 14.001 -99.200 -91.000 HIS 34 0.900 7.538 12.622 15.507 -99.200 -91.000 HIS 45 0.900 13.882 -0.159 9.807 -99.200 -91.000 TYR 59 0.840 20.621 23.977 4.952 -99.200 -91.000 TYR 66 0.840 16.933 13.168 6.254 -99.200 -91.000 HIS 72 0.900 0.425 10.108 -6.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jscA13 ALA 10 H 0.00 0.04 0.07 -0.55 8.40 7.96 2jscA13 ALA 10 HA -0.00 -0.13 0.21 -0.75 4.34 3.67 2jscA13 ALA 10 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2jscA13 LEU 11 H -0.00 0.03 0.12 -0.55 8.37 7.98 2jscA13 LEU 11 HA -0.01 0.26 0.73 -0.75 4.35 4.58 2jscA13 LEU 11 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 2jscA13 LEU 11 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 2jscA13 LEU 11 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 2jscA13 LEU 11 HD13 0.00 0.04 -0.03 -0.04 0.93 0.89 2jscA13 LEU 11 HD23 0.00 0.02 -0.10 -0.04 0.89 0.76 2jscA13 ALA 12 H -0.01 0.07 0.10 -0.55 8.40 8.02 2jscA13 ALA 12 HA -0.01 0.09 0.25 -0.75 4.34 3.92 2jscA13 ALA 12 HB3 -0.01 0.03 0.11 -0.04 1.41 1.51 2jscA13 ARG 13 H -0.01 0.08 -0.30 -0.55 8.46 7.69 2jscA13 ARG 13 HA -0.00 0.04 0.27 -0.75 4.34 3.89 2jscA13 ARG 13 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 2jscA13 ARG 13 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2jscA13 ARG 13 HG2 -0.00 -0.01 -0.25 -0.04 1.67 1.36 2jscA13 ARG 13 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.59 2jscA13 ARG 13 HD2 -0.00 0.09 -0.09 -0.04 3.22 3.17 2jscA13 ARG 13 HD3 -0.00 -0.13 -0.18 -0.04 3.22 2.87 2jscA13 LEU 14 H -0.01 0.53 -0.44 -0.55 8.37 7.91 2jscA13 LEU 14 HA -0.01 0.03 0.39 -0.75 4.35 4.01 2jscA13 LEU 14 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 2jscA13 LEU 14 HB3 -0.02 0.05 0.13 -0.04 1.64 1.77 2jscA13 LEU 14 HG -0.02 -0.01 -0.00 -0.04 1.64 1.57 2jscA13 LEU 14 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.65 2jscA13 LEU 14 HD23 -0.01 0.00 0.00 -0.04 0.89 0.85 2jscA13 GLY 15 H -0.01 0.47 -0.05 -0.55 8.43 8.29 2jscA13 GLY 15 HA2 -0.02 0.04 0.33 -0.51 4.01 3.86 2jscA13 GLY 15 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 2jscA13 ARG 16 H -0.01 0.17 -0.27 -0.55 8.46 7.79 2jscA13 ARG 16 HA -0.01 0.12 0.56 -0.75 4.34 4.26 2jscA13 ARG 16 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.87 2jscA13 ARG 16 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 2jscA13 ARG 16 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 2jscA13 ARG 16 HG3 0.00 -0.06 0.00 -0.04 1.67 1.57 2jscA13 ARG 16 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.05 2jscA13 ARG 16 HD3 0.00 0.02 -0.38 -0.04 3.22 2.82 2jscA13 ALA 17 H -0.00 0.61 0.02 -0.55 8.40 8.48 2jscA13 ALA 17 HA 0.01 -0.00 0.26 -0.75 4.34 3.85 2jscA13 ALA 17 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.38 2jscA13 LEU 18 H -0.01 0.45 -0.36 -0.55 8.37 7.91 2jscA13 LEU 18 HA -0.02 0.07 0.77 -0.75 4.35 4.42 2jscA13 LEU 18 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2jscA13 LEU 18 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.55 2jscA13 LEU 18 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 2jscA13 LEU 18 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.75 2jscA13 LEU 18 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2jscA13 ALA 19 H -0.01 0.27 -0.27 -0.55 8.40 7.83 2jscA13 ALA 19 HA -0.02 0.01 0.60 -0.75 4.34 4.18 2jscA13 ALA 19 HB3 -0.01 -0.01 0.21 -0.04 1.41 1.56 2jscA13 ASP 20 H -0.03 0.45 -0.11 -0.55 8.40 8.16 2jscA13 ASP 20 HA -0.01 0.11 0.67 -0.75 4.63 4.65 2jscA13 ASP 20 HB2 0.01 0.17 -0.29 -0.04 2.71 2.56 2jscA13 ASP 20 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.57 2jscA13 PRO 21 HA -0.06 0.17 0.16 -0.51 4.44 4.20 2jscA13 PRO 21 HB2 -0.04 -0.00 0.19 -0.04 2.28 2.39 2jscA13 PRO 21 HB3 -0.02 0.07 0.16 -0.04 2.02 2.19 2jscA13 PRO 21 HG2 -0.11 -0.12 0.15 -0.04 2.03 1.91 2jscA13 PRO 21 HG3 0.05 0.10 0.12 -0.04 2.03 2.25 2jscA13 PRO 21 HD2 0.03 0.12 0.14 -0.04 3.68 3.93 2jscA13 PRO 21 HD3 0.00 0.19 0.21 -0.04 3.65 4.02 2jscA13 THR 22 H -0.18 0.17 0.15 -0.55 8.28 7.87 2jscA13 THR 22 HA -0.10 0.11 0.42 -0.75 4.39 4.08 2jscA13 THR 22 HB -0.23 -0.02 0.08 -0.04 4.32 4.11 2jscA13 THR 22 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2jscA13 ARG 23 H -0.65 0.03 -0.42 -0.55 8.46 6.87 2jscA13 ARG 23 HA -0.16 -0.01 0.30 -0.75 4.34 3.71 2jscA13 ARG 23 HB2 -0.45 -0.11 -0.02 -0.04 1.90 1.28 2jscA13 ARG 23 HB3 -0.15 0.22 -0.14 -0.04 1.80 1.69 2jscA13 ARG 23 HG2 -0.03 -0.09 0.05 -0.04 1.67 1.56 2jscA13 ARG 23 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 2jscA13 ARG 23 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 2jscA13 ARG 23 HD3 0.00 0.10 -0.03 -0.04 3.22 3.25 2jscA13 CYS 24 H -0.12 0.60 -0.11 -0.55 8.50 8.32 2jscA13 CYS 24 HA -0.05 0.01 0.52 -0.75 4.58 4.31 2jscA13 CYS 24 HB2 -0.06 0.22 0.28 -0.04 2.97 3.37 2jscA13 CYS 24 HB3 -0.06 0.04 0.20 -0.04 2.97 3.11 2jscA13 ARG 25 H -0.08 0.27 -0.15 -0.55 8.46 7.95 2jscA13 ARG 25 HA -0.07 0.02 0.40 -0.75 4.34 3.94 2jscA13 ARG 25 HB2 -0.05 -0.03 0.12 -0.04 1.90 1.90 2jscA13 ARG 25 HB3 -0.05 0.10 0.14 -0.04 1.80 1.95 2jscA13 ARG 25 HG2 -0.02 0.04 0.07 -0.04 1.67 1.71 2jscA13 ARG 25 HG3 -0.06 -0.02 -0.02 -0.04 1.67 1.54 2jscA13 ARG 25 HD2 -0.07 -0.07 0.07 -0.04 3.22 3.11 2jscA13 ARG 25 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.16 2jscA13 ILE 26 H -0.07 0.37 -0.25 -0.55 8.25 7.76 2jscA13 ILE 26 HA -0.03 0.01 0.47 -0.75 4.18 3.88 2jscA13 ILE 26 HB -0.03 0.13 0.04 -0.04 1.89 1.99 2jscA13 ILE 26 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 2jscA13 ILE 26 HG13 -0.05 0.03 -0.04 -0.04 1.21 1.11 2jscA13 ILE 26 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 2jscA13 ILE 26 HD13 0.05 -0.03 -0.18 -0.04 0.88 0.68 2jscA13 LEU 27 H -0.05 0.59 -0.03 -0.55 8.37 8.34 2jscA13 LEU 27 HA -0.02 -0.03 0.33 -0.75 4.35 3.88 2jscA13 LEU 27 HB2 -0.03 0.14 0.17 -0.04 1.64 1.88 2jscA13 LEU 27 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2jscA13 LEU 27 HG -0.03 0.09 0.00 -0.04 1.64 1.67 2jscA13 LEU 27 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2jscA13 LEU 27 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 2jscA13 VAL 28 H -0.06 0.66 -0.09 -0.55 8.24 8.20 2jscA13 VAL 28 HA -0.05 0.02 0.48 -0.75 4.13 3.83 2jscA13 VAL 28 HB -0.05 0.06 0.09 -0.04 2.12 2.19 2jscA13 VAL 28 HG13 -0.09 0.03 -0.02 -0.04 0.97 0.84 2jscA13 VAL 28 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 2jscA13 ALA 29 H -0.13 0.42 -0.37 -0.55 8.40 7.77 2jscA13 ALA 29 HA -0.35 0.24 0.60 -0.75 4.34 4.08 2jscA13 ALA 29 HB3 -0.35 -0.01 0.15 -0.04 1.41 1.15 2jscA13 LEU 30 H -0.05 0.35 -0.55 -0.55 8.37 7.57 2jscA13 LEU 30 HA 0.02 -0.07 0.61 -0.75 4.35 4.16 2jscA13 LEU 30 HB2 -0.01 0.19 0.04 -0.04 1.64 1.82 2jscA13 LEU 30 HB3 0.02 -0.13 -0.11 -0.04 1.64 1.37 2jscA13 LEU 30 HG 0.02 -0.00 -0.24 -0.04 1.64 1.37 2jscA13 LEU 30 HD13 0.10 -0.04 -0.29 -0.04 0.93 0.66 2jscA13 LEU 30 HD23 0.06 0.03 -0.26 -0.04 0.89 0.68 2jscA13 LEU 31 H -0.03 0.29 -0.10 -0.55 8.37 7.98 2jscA13 LEU 31 HA -0.00 0.01 0.63 -0.75 4.35 4.24 2jscA13 LEU 31 HB2 -0.03 0.09 0.23 -0.04 1.64 1.89 2jscA13 LEU 31 HB3 -0.02 0.06 0.05 -0.04 1.64 1.68 2jscA13 LEU 31 HG -0.01 -0.07 0.04 -0.04 1.64 1.56 2jscA13 LEU 31 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2jscA13 LEU 31 HD23 -0.00 -0.00 0.08 -0.04 0.89 0.92 2jscA13 ASP 32 H -0.03 0.36 -0.17 -0.55 8.40 8.01 2jscA13 ASP 32 HA 0.01 0.09 0.49 -0.75 4.63 4.47 2jscA13 ASP 32 HB2 0.01 0.03 -0.04 -0.04 2.71 2.67 2jscA13 ASP 32 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2jscA13 GLY 33 H 0.02 0.19 -0.32 -0.55 8.43 7.78 2jscA13 GLY 33 HA2 0.10 -0.01 0.26 -0.51 4.01 3.85 2jscA13 GLY 33 HA3 0.13 0.29 0.58 -0.51 4.01 4.51 2jscA13 VAL 34 H 0.02 0.30 0.10 -0.55 8.24 8.12 2jscA13 VAL 34 HA -0.01 0.02 0.30 -0.75 4.13 3.69 2jscA13 VAL 34 HB -0.02 0.14 0.27 -0.04 2.12 2.47 2jscA13 VAL 34 HG13 0.02 -0.05 0.03 -0.04 0.97 0.92 2jscA13 VAL 34 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 2jscA13 CYS 35 H -0.17 0.03 -0.56 -0.55 8.50 7.25 2jscA13 CYS 35 HA -0.39 0.17 0.77 -0.75 4.58 4.39 2jscA13 CYS 35 HB2 -0.61 -0.15 0.17 -0.04 2.97 2.34 2jscA13 CYS 35 HB3 -1.80 -0.03 0.07 -0.04 2.97 1.17 2jscA13 TYR 36 H -0.32 0.06 0.16 -0.55 8.29 7.63 2jscA13 TYR 36 HA -0.19 0.54 1.03 -0.75 4.56 5.18 2jscA13 TYR 36 HB2 -0.07 -0.26 -0.04 -0.04 3.06 2.65 2jscA13 TYR 36 HB3 -0.11 0.11 0.09 -0.04 2.98 3.04 2jscA13 TYR 36 HD2 -0.08 0.04 -0.14 -0.04 7.15 6.93 2jscA13 TYR 36 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 2jscA13 PRO 37 HA 0.05 0.09 0.27 -0.51 4.44 4.34 2jscA13 PRO 37 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 2jscA13 PRO 37 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 2jscA13 PRO 37 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 2jscA13 PRO 37 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 2jscA13 PRO 37 HD2 -0.03 0.12 0.30 -0.04 3.68 4.03 2jscA13 PRO 37 HD3 -0.31 0.25 0.10 -0.04 3.65 3.64 2jscA13 GLY 38 H 0.09 0.09 -0.42 -0.55 8.43 7.65 2jscA13 GLY 38 HA2 0.07 0.13 0.76 -0.51 4.01 4.47 2jscA13 GLY 38 HA3 0.06 0.05 0.27 -0.51 4.01 3.88 2jscA13 GLN 39 H 0.11 0.59 -0.09 -0.55 8.47 8.53 2jscA13 GLN 39 HA 0.09 0.10 0.34 -0.75 4.36 4.12 2jscA13 GLN 39 HB2 -0.07 0.09 0.12 -0.04 2.15 2.24 2jscA13 GLN 39 HB3 -0.02 -0.10 0.19 -0.04 2.02 2.05 2jscA13 GLN 39 HG2 -0.13 -0.29 0.09 -0.04 2.40 2.03 2jscA13 GLN 39 HG3 0.04 0.11 0.09 -0.04 2.39 2.58 2jscA13 GLN 39 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.78 2jscA13 GLN 39 HE22 0.08 0.16 0.00 -0.04 7.69 7.89 2jscA13 LEU 40 H 0.10 0.20 -0.27 -0.55 8.37 7.85 2jscA13 LEU 40 HA 0.18 0.12 0.32 -0.75 4.35 4.22 2jscA13 LEU 40 HB2 0.10 0.03 -0.11 -0.04 1.64 1.62 2jscA13 LEU 40 HB3 0.09 0.03 -0.07 -0.04 1.64 1.65 2jscA13 LEU 40 HG 0.13 -0.08 -0.06 -0.04 1.64 1.59 2jscA13 LEU 40 HD13 0.13 0.02 -0.13 -0.04 0.93 0.91 2jscA13 LEU 40 HD23 0.09 0.04 -0.08 -0.04 0.89 0.89 2jscA13 ALA 41 H 0.07 0.29 -0.68 -0.55 8.40 7.53 2jscA13 ALA 41 HA 0.05 0.03 0.18 -0.75 4.34 3.86 2jscA13 ALA 41 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2jscA13 ALA 42 H 0.02 0.29 -0.19 -0.55 8.40 7.98 2jscA13 ALA 42 HA 0.01 0.08 0.49 -0.75 4.34 4.17 2jscA13 ALA 42 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 2jscA13 HIS 43 H 0.09 0.15 -0.12 -0.55 8.41 7.98 2jscA13 HIS 43 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2jscA13 HIS 43 HB2 0.01 -0.07 0.12 -0.04 3.26 3.29 2jscA13 HIS 43 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 2jscA13 HIS 43 HD2 -0.01 -0.09 0.05 -0.04 6.97 6.88 2jscA13 HIS 43 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.73 2jscA13 LEU 44 H 0.09 0.28 -0.45 -0.55 8.37 7.75 2jscA13 LEU 44 HA 0.04 0.15 0.71 -0.75 4.35 4.49 2jscA13 LEU 44 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 2jscA13 LEU 44 HB3 0.03 -0.08 0.01 -0.04 1.64 1.56 2jscA13 LEU 44 HG 0.07 0.12 -0.21 -0.04 1.64 1.58 2jscA13 LEU 44 HD13 0.04 -0.05 -0.18 -0.04 0.93 0.71 2jscA13 LEU 44 HD23 -0.00 0.05 -0.26 -0.04 0.89 0.64 2jscA13 GLY 45 H 0.04 0.33 0.01 -0.55 8.43 8.27 2jscA13 GLY 45 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 2jscA13 GLY 45 HA3 0.02 0.04 0.55 -0.51 4.01 4.12 2jscA13 LEU 46 H 0.04 0.07 -0.35 -0.55 8.37 7.58 2jscA13 LEU 46 HA 0.03 0.15 0.70 -0.75 4.35 4.47 2jscA13 LEU 46 HB2 0.04 0.01 -0.12 -0.04 1.64 1.54 2jscA13 LEU 46 HB3 0.04 -0.17 -0.01 -0.04 1.64 1.47 2jscA13 LEU 46 HG 0.03 0.23 -0.20 -0.04 1.64 1.66 2jscA13 LEU 46 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 2jscA13 LEU 46 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 2jscA13 THR 47 H 0.03 0.09 0.15 -0.55 8.28 8.00 2jscA13 THR 47 HA 0.03 0.24 0.72 -0.75 4.39 4.63 2jscA13 THR 47 HB 0.02 0.02 0.14 -0.04 4.32 4.46 2jscA13 THR 47 HG23 0.02 0.07 0.04 -0.04 1.22 1.30 2jscA13 ARG 48 H 0.03 0.24 0.16 -0.55 8.46 8.34 2jscA13 ARG 48 HA 0.06 0.11 0.36 -0.75 4.34 4.11 2jscA13 ARG 48 HB2 0.06 0.11 0.09 -0.04 1.90 2.11 2jscA13 ARG 48 HB3 0.04 0.04 0.18 -0.04 1.80 2.02 2jscA13 ARG 48 HG2 0.02 -0.05 0.08 -0.04 1.67 1.68 2jscA13 ARG 48 HG3 0.03 0.05 -0.20 -0.04 1.67 1.51 2jscA13 ARG 48 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 2jscA13 ARG 48 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 2jscA13 SER 49 H 0.03 -0.02 -0.36 -0.55 8.46 7.56 2jscA13 SER 49 HA 0.03 0.18 0.69 -0.75 4.49 4.64 2jscA13 SER 49 HB2 0.01 0.07 0.01 -0.04 3.95 4.01 2jscA13 SER 49 HB3 0.02 0.06 0.07 -0.04 3.93 4.03 2jscA13 ASN 50 H 0.03 0.01 -0.09 -0.55 8.53 7.93 2jscA13 ASN 50 HA 0.02 0.09 0.20 -0.75 4.76 4.31 2jscA13 ASN 50 HB2 0.03 -0.14 0.17 -0.04 2.88 2.91 2jscA13 ASN 50 HB3 0.03 0.08 0.07 -0.04 2.79 2.93 2jscA13 ASN 50 HD21 0.02 0.04 0.04 -0.04 7.03 7.08 2jscA13 ASN 50 HD22 0.01 0.04 0.02 -0.04 7.74 7.78 2jscA13 VAL 51 H 0.05 0.68 -0.14 -0.55 8.24 8.28 2jscA13 VAL 51 HA 0.08 0.05 0.52 -0.75 4.13 4.02 2jscA13 VAL 51 HB 0.07 0.06 -0.11 -0.04 2.12 2.09 2jscA13 VAL 51 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 2jscA13 VAL 51 HG23 0.06 0.01 -0.33 -0.04 0.95 0.65 2jscA13 SER 52 H 0.04 0.39 -0.55 -0.55 8.46 7.80 2jscA13 SER 52 HA 0.04 -0.01 0.26 -0.75 4.49 4.02 2jscA13 SER 52 HB2 0.03 0.14 0.15 -0.04 3.95 4.22 2jscA13 SER 52 HB3 0.03 -0.06 0.09 -0.04 3.93 3.94 2jscA13 ASN 53 H 0.01 0.25 -0.47 -0.55 8.53 7.77 2jscA13 ASN 53 HA -0.06 0.07 0.46 -0.75 4.76 4.47 2jscA13 ASN 53 HB2 -0.08 0.05 0.13 -0.04 2.88 2.95 2jscA13 ASN 53 HB3 -0.18 -0.00 0.05 -0.04 2.79 2.61 2jscA13 ASN 53 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 2jscA13 ASN 53 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 2jscA13 HIS 54 H 0.06 0.25 -0.10 -0.55 8.41 8.07 2jscA13 HIS 54 HA -0.01 0.06 0.41 -0.75 4.63 4.33 2jscA13 HIS 54 HB2 -0.00 0.10 0.05 -0.04 3.26 3.37 2jscA13 HIS 54 HB3 -0.01 -0.00 0.04 -0.04 3.20 3.18 2jscA13 HIS 54 HD2 0.00 0.09 0.01 -0.04 6.97 7.02 2jscA13 HIS 54 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.75 2jscA13 LEU 55 H 0.04 0.28 -0.41 -0.55 8.37 7.73 2jscA13 LEU 55 HA -0.04 0.03 0.58 -0.75 4.35 4.17 2jscA13 LEU 55 HB2 -0.02 0.10 0.01 -0.04 1.64 1.69 2jscA13 LEU 55 HB3 -0.15 -0.04 -0.04 -0.04 1.64 1.37 2jscA13 LEU 55 HG 0.03 0.11 -0.15 -0.04 1.64 1.59 2jscA13 LEU 55 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 2jscA13 LEU 55 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.63 2jscA13 SER 56 H -0.02 0.45 -0.30 -0.55 8.46 8.04 2jscA13 SER 56 HA -0.03 0.05 0.32 -0.75 4.49 4.06 2jscA13 SER 56 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2jscA13 SER 56 HB3 -0.02 0.11 0.16 -0.04 3.93 4.14 2jscA13 CYS 57 H -0.01 0.22 -0.13 -0.55 8.50 8.04 2jscA13 CYS 57 HA -0.01 0.07 0.54 -0.75 4.58 4.43 2jscA13 CYS 57 HB2 -0.00 0.02 0.07 -0.04 2.97 3.01 2jscA13 CYS 57 HB3 0.02 0.07 0.09 -0.04 2.97 3.10 2jscA13 LEU 58 H -0.01 0.28 -0.25 -0.55 8.37 7.85 2jscA13 LEU 58 HA -0.02 0.02 0.31 -0.75 4.35 3.91 2jscA13 LEU 58 HB2 -0.03 0.19 0.22 -0.04 1.64 1.99 2jscA13 LEU 58 HB3 -0.10 0.02 -0.03 -0.04 1.64 1.49 2jscA13 LEU 58 HG -0.04 -0.06 -0.11 -0.04 1.64 1.39 2jscA13 LEU 58 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 2jscA13 LEU 58 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 2jscA13 ARG 59 H -0.08 0.65 -0.20 -0.55 8.46 8.28 2jscA13 ARG 59 HA -0.08 0.19 0.57 -0.75 4.34 4.26 2jscA13 ARG 59 HB2 -0.11 0.10 -0.00 -0.04 1.90 1.84 2jscA13 ARG 59 HB3 -0.11 -0.04 0.10 -0.04 1.80 1.71 2jscA13 ARG 59 HG2 -0.36 -0.05 -0.17 -0.04 1.67 1.05 2jscA13 ARG 59 HG3 -0.29 0.10 -0.02 -0.04 1.67 1.42 2jscA13 ARG 59 HD2 -0.34 -0.02 -0.07 -0.04 3.22 2.75 2jscA13 ARG 59 HD3 -1.50 -0.06 -0.12 -0.04 3.22 1.50 2jscA13 GLY 60 H -0.03 0.21 -0.38 -0.55 8.43 7.68 2jscA13 GLY 60 HA2 -0.01 0.12 0.80 -0.51 4.01 4.41 2jscA13 GLY 60 HA3 -0.02 0.05 0.37 -0.51 4.01 3.91 2jscA13 CYS 61 H -0.01 0.67 0.15 -0.55 8.50 8.76 2jscA13 CYS 61 HA -0.00 0.11 0.65 -0.75 4.58 4.58 2jscA13 CYS 61 HB2 -0.01 0.20 0.10 -0.04 2.97 3.22 2jscA13 CYS 61 HB3 -0.01 -0.04 0.07 -0.04 2.97 2.96 2jscA13 GLY 62 H -0.01 0.11 -0.85 -0.55 8.43 7.13 2jscA13 GLY 62 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 2jscA13 GLY 62 HA3 0.00 0.02 0.16 -0.51 4.01 3.68 2jscA13 LEU 63 H -0.02 0.37 -0.14 -0.55 8.37 8.03 2jscA13 LEU 63 HA -0.00 0.03 0.68 -0.75 4.35 4.31 2jscA13 LEU 63 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 2jscA13 LEU 63 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 2jscA13 LEU 63 HG -0.01 0.01 -0.16 -0.04 1.64 1.44 2jscA13 LEU 63 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2jscA13 LEU 63 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 2jscA13 VAL 64 H -0.03 0.40 0.07 -0.55 8.24 8.13 2jscA13 VAL 64 HA 0.01 0.20 0.79 -0.75 4.13 4.38 2jscA13 VAL 64 HB -0.06 -0.03 -0.16 -0.04 2.12 1.83 2jscA13 VAL 64 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.59 2jscA13 VAL 64 HG23 -0.12 -0.01 -0.33 -0.04 0.95 0.45 2jscA13 VAL 65 H 0.05 0.74 0.21 -0.55 8.24 8.69 2jscA13 VAL 65 HA 0.04 0.10 0.84 -0.75 4.13 4.36 2jscA13 VAL 65 HB 0.04 0.03 -0.09 -0.04 2.12 2.06 2jscA13 VAL 65 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 2jscA13 VAL 65 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 2jscA13 ALA 66 H 0.11 0.12 0.16 -0.55 8.40 8.24 2jscA13 ALA 66 HA 0.28 0.32 0.84 -0.75 4.34 5.03 2jscA13 ALA 66 HB3 0.20 -0.02 0.11 -0.04 1.41 1.66 2jscA13 THR 67 H 0.08 0.54 0.32 -0.55 8.28 8.67 2jscA13 THR 67 HA 0.09 0.05 0.49 -0.75 4.39 4.27 2jscA13 THR 67 HB 0.05 0.02 -0.23 -0.04 4.32 4.11 2jscA13 THR 67 HG23 0.06 0.06 0.02 -0.04 1.22 1.31 2jscA13 TYR 68 H 0.17 0.17 0.14 -0.55 8.29 8.22 2jscA13 TYR 68 HA -0.00 0.15 1.05 -0.75 4.56 5.00 2jscA13 TYR 68 HB2 0.01 -0.02 0.10 -0.04 3.06 3.10 2jscA13 TYR 68 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 2jscA13 TYR 68 HD2 0.00 -0.01 -0.15 -0.04 7.15 6.95 2jscA13 TYR 68 HE2 0.00 0.06 -0.29 -0.04 6.85 6.58 2jscA13 GLU 69 H -0.34 0.62 0.30 -0.55 8.60 8.63 2jscA13 GLU 69 HA -0.03 0.21 0.80 -0.75 4.29 4.51 2jscA13 GLU 69 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.15 2jscA13 GLU 69 HB3 -0.09 0.17 0.12 -0.04 1.99 2.14 2jscA13 GLU 69 HG2 -0.03 0.19 0.02 -0.04 2.34 2.48 2jscA13 GLU 69 HG3 -0.17 0.06 -0.14 -0.04 2.34 2.05 2jscA13 GLY 70 H -0.19 0.12 -0.03 -0.55 8.43 7.79 2jscA13 GLY 70 HA2 0.18 0.06 0.29 -0.51 4.01 4.03 2jscA13 GLY 70 HA3 0.05 0.19 0.64 -0.51 4.01 4.38 2jscA13 ARG 71 H -0.06 0.06 0.03 -0.55 8.46 7.93 2jscA13 ARG 71 HA 0.11 0.20 0.78 -0.75 4.34 4.68 2jscA13 ARG 71 HB2 0.01 0.03 0.03 -0.04 1.90 1.92 2jscA13 ARG 71 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.74 2jscA13 ARG 71 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2jscA13 ARG 71 HG3 0.02 0.03 0.07 -0.04 1.67 1.76 2jscA13 ARG 71 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2jscA13 ARG 71 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2jscA13 GLN 72 H -0.36 -0.08 0.15 -0.55 8.47 7.63 2jscA13 GLN 72 HA -0.32 0.21 0.82 -0.75 4.36 4.31 2jscA13 GLN 72 HB2 -0.08 0.08 -0.02 -0.04 2.15 2.09 2jscA13 GLN 72 HB3 -0.14 0.01 0.15 -0.04 2.02 2.01 2jscA13 GLN 72 HG2 -0.10 -0.12 -0.17 -0.04 2.40 1.96 2jscA13 GLN 72 HG3 -0.20 0.02 -0.05 -0.04 2.39 2.12 2jscA13 GLN 72 HE21 -0.07 0.33 -0.04 -0.04 6.97 7.14 2jscA13 GLN 72 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.57 2jscA13 VAL 73 H -0.22 0.14 0.23 -0.55 8.24 7.84 2jscA13 VAL 73 HA -0.21 0.17 0.99 -0.75 4.13 4.33 2jscA13 VAL 73 HB 0.13 -0.02 0.10 -0.04 2.12 2.29 2jscA13 VAL 73 HG13 -0.07 -0.02 0.05 -0.04 0.97 0.89 2jscA13 VAL 73 HG23 0.03 0.04 0.02 -0.04 0.95 1.00 2jscA13 ARG 74 H -0.11 0.75 0.45 -0.55 8.46 8.99 2jscA13 ARG 74 HA -0.28 0.03 0.64 -0.75 4.34 3.96 2jscA13 ARG 74 HB2 -0.12 0.05 -0.11 -0.04 1.90 1.69 2jscA13 ARG 74 HB3 -0.12 -0.03 -0.07 -0.04 1.80 1.54 2jscA13 ARG 74 HG2 -0.03 -0.10 -0.41 -0.04 1.67 1.09 2jscA13 ARG 74 HG3 -0.01 -0.01 -0.46 -0.04 1.67 1.15 2jscA13 ARG 74 HD2 -0.04 0.19 0.07 -0.04 3.22 3.41 2jscA13 ARG 74 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 2jscA13 TYR 75 H -0.10 0.15 -0.03 -0.55 8.29 7.77 2jscA13 TYR 75 HA 0.02 0.32 0.71 -0.75 4.56 4.85 2jscA13 TYR 75 HB2 0.01 -0.06 -0.09 -0.04 3.06 2.87 2jscA13 TYR 75 HB3 0.01 0.00 -0.05 -0.04 2.98 2.90 2jscA13 TYR 75 HD2 0.02 0.05 -0.15 -0.04 7.15 7.03 2jscA13 TYR 75 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 2jscA13 ALA 76 H 0.14 0.31 0.21 -0.55 8.40 8.52 2jscA13 ALA 76 HA 0.05 0.09 0.47 -0.75 4.34 4.20 2jscA13 ALA 76 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 2jscA13 LEU 77 H 0.02 0.24 0.11 -0.55 8.37 8.20 2jscA13 LEU 77 HA 0.01 0.22 0.67 -0.75 4.35 4.50 2jscA13 LEU 77 HB2 0.01 0.09 0.04 -0.04 1.64 1.75 2jscA13 LEU 77 HB3 0.02 -0.10 -0.06 -0.04 1.64 1.46 2jscA13 LEU 77 HG 0.01 0.02 0.11 -0.04 1.64 1.75 2jscA13 LEU 77 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 2jscA13 LEU 77 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2jscA13 ALA 78 H 0.01 0.59 0.14 -0.55 8.40 8.59 2jscA13 ALA 78 HA 0.02 0.09 0.12 -0.75 4.34 3.82 2jscA13 ALA 78 HB3 0.01 -0.02 -0.20 -0.04 1.41 1.16 2jscA13 ASP 79 H 0.02 0.17 -0.57 -0.55 8.40 7.48 2jscA13 ASP 79 HA 0.01 0.08 0.33 -0.75 4.63 4.29 2jscA13 ASP 79 HB2 0.03 0.33 0.43 -0.04 2.71 3.45 2jscA13 ASP 79 HB3 0.06 -0.04 -0.09 -0.04 2.70 2.60 2jscA13 SER 80 H -0.01 0.24 0.13 -0.55 8.46 8.27 2jscA13 SER 80 HA 0.02 0.10 0.44 -0.75 4.49 4.30 2jscA13 SER 80 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 2jscA13 SER 80 HB3 -0.02 0.07 0.14 -0.04 3.93 4.08 2jscA13 HIS 81 H 0.11 0.06 -0.35 -0.55 8.41 7.69 2jscA13 HIS 81 HA -0.00 0.09 0.45 -0.75 4.63 4.41 2jscA13 HIS 81 HB2 -0.00 0.00 0.04 -0.04 3.26 3.26 2jscA13 HIS 81 HB3 -0.00 0.06 -0.08 -0.04 3.20 3.13 2jscA13 HIS 81 HD2 -0.00 0.04 -0.00 -0.04 6.97 6.96 2jscA13 HIS 81 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 2jscA13 LEU 82 H 0.09 0.27 -0.13 -0.55 8.37 8.05 2jscA13 LEU 82 HA 0.01 0.05 0.52 -0.75 4.35 4.18 2jscA13 LEU 82 HB2 0.02 0.04 0.12 -0.04 1.64 1.79 2jscA13 LEU 82 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2jscA13 LEU 82 HG 0.04 -0.04 0.04 -0.04 1.64 1.64 2jscA13 LEU 82 HD13 0.01 0.02 0.13 -0.04 0.93 1.05 2jscA13 LEU 82 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2jscA13 ALA 83 H 0.04 0.31 -0.22 -0.55 8.40 7.98 2jscA13 ALA 83 HA 0.01 0.03 0.17 -0.75 4.34 3.80 2jscA13 ALA 83 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2jscA13 ARG 84 H 0.04 0.36 -0.35 -0.55 8.46 7.95 2jscA13 ARG 84 HA 0.01 0.06 0.55 -0.75 4.34 4.21 2jscA13 ARG 84 HB2 0.05 0.12 0.22 -0.04 1.90 2.24 2jscA13 ARG 84 HB3 0.02 -0.02 0.03 -0.04 1.80 1.80 2jscA13 ARG 84 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 2jscA13 ARG 84 HG3 0.04 0.07 0.05 -0.04 1.67 1.79 2jscA13 ARG 84 HD2 0.11 -0.02 -0.05 -0.04 3.22 3.22 2jscA13 ARG 84 HD3 0.07 -0.01 0.02 -0.04 3.22 3.26 2jscA13 ALA 85 H 0.00 0.35 0.09 -0.55 8.40 8.30 2jscA13 ALA 85 HA -0.01 0.03 0.33 -0.75 4.34 3.93 2jscA13 ALA 85 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2jscA13 LEU 86 H -0.00 0.59 -0.18 -0.55 8.37 8.22 2jscA13 LEU 86 HA -0.01 0.01 0.51 -0.75 4.35 4.10 2jscA13 LEU 86 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 2jscA13 LEU 86 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.63 2jscA13 LEU 86 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 2jscA13 LEU 86 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2jscA13 LEU 86 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 2jscA13 GLY 87 H -0.00 0.43 -0.19 -0.55 8.43 8.12 2jscA13 GLY 87 HA2 -0.01 0.01 0.37 -0.51 4.01 3.88 2jscA13 GLY 87 HA3 -0.00 0.10 0.43 -0.51 4.01 4.02 2jscA13 GLU 88 H -0.00 0.75 0.05 -0.55 8.60 8.84 2jscA13 GLU 88 HA -0.00 0.04 0.44 -0.75 4.29 4.01 2jscA13 GLU 88 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2jscA13 GLU 88 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2jscA13 GLU 88 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.20 2jscA13 GLU 88 HG3 -0.01 -0.04 -0.14 -0.04 2.34 2.11 2jscA13 LEU 89 H -0.01 0.24 -0.94 -0.55 8.37 7.11 2jscA13 LEU 89 HA -0.01 0.24 0.34 -0.75 4.35 4.16 2jscA13 LEU 89 HB2 -0.01 0.14 -0.15 -0.04 1.64 1.57 2jscA13 LEU 89 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 2jscA13 LEU 89 HG -0.02 -0.13 0.15 -0.04 1.64 1.61 2jscA13 LEU 89 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 2jscA13 LEU 89 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2jscA13 VAL 90 H -0.01 0.54 -0.02 -0.55 8.24 8.19 2jscA13 VAL 90 HA -0.01 0.09 0.31 -0.75 4.13 3.76 2jscA13 VAL 90 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 2jscA13 VAL 90 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2jscA13 VAL 90 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.73 2jscA13 GLN 91 H -0.01 0.57 -0.76 -0.55 8.47 7.72 2jscA13 GLN 91 HA -0.01 0.07 0.32 -0.75 4.36 3.99 2jscA13 GLN 91 HB2 -0.01 0.16 -0.02 -0.04 2.15 2.24 2jscA13 GLN 91 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 2jscA13 GLN 91 HG2 -0.01 0.08 -0.23 -0.04 2.40 2.19 2jscA13 GLN 91 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.21 2jscA13 GLN 91 HE21 -0.01 0.61 0.14 -0.04 6.97 7.66 2jscA13 GLN 91 HE22 -0.01 -0.09 0.04 -0.04 7.69 7.60 2jscA13 VAL 92 H -0.01 0.25 -0.77 -0.55 8.24 7.16 2jscA13 VAL 92 HA -0.01 0.12 0.47 -0.75 4.13 3.96 2jscA13 VAL 92 HB -0.01 0.04 0.05 -0.04 2.12 2.16 2jscA13 VAL 92 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 2jscA13 VAL 92 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.60 2jscA13 VAL 93 H -0.01 0.04 -0.67 -0.55 8.24 7.05 2jscA13 VAL 93 HA -0.01 0.02 0.21 -0.75 4.13 3.60 2jscA13 VAL 93 HB -0.01 0.07 0.16 -0.04 2.12 2.30 2jscA13 VAL 93 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.94 2jscA13 VAL 93 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 2jscA13 LEU 94 H -0.01 0.06 -0.06 -0.55 8.37 7.81 2jscA13 LEU 94 HA -0.02 -0.03 0.30 -0.75 4.35 3.85 2jscA13 LEU 94 HB2 -0.01 -0.02 -0.08 -0.04 1.64 1.48 2jscA13 LEU 94 HB3 -0.01 0.14 0.38 -0.04 1.64 2.11 2jscA13 LEU 94 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 2jscA13 LEU 94 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2jscA13 LEU 94 HD23 -0.02 -0.01 -0.33 -0.04 0.89 0.49 2jscA13 ALA 95 H -0.02 0.06 -0.06 -0.55 8.40 7.84 2jscA13 ALA 95 HA -0.01 0.16 0.30 -0.75 4.34 4.03 2jscA13 ALA 95 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2jscA13 VAL 96 H -0.01 0.62 0.25 -0.55 8.24 8.54 2jscA13 VAL 96 HA -0.01 -0.08 0.54 -0.75 4.13 3.83 2jscA13 VAL 96 HB -0.01 0.06 0.03 -0.04 2.12 2.16 2jscA13 VAL 96 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.71 2jscA13 VAL 96 HG23 -0.01 0.04 0.04 -0.04 0.95 0.99 2jscA13 ASP 97 H -0.01 0.01 0.10 -0.55 8.40 7.95 2jscA13 ASP 97 HA -0.00 0.17 0.34 -0.75 4.63 4.38 2jscA13 ASP 97 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 2jscA13 ASP 97 HB3 0.00 -0.18 0.17 -0.04 2.70 2.65 2jscA13 THR 98 H 0.00 -0.05 0.02 -0.55 8.28 7.70 2jscA13 THR 98 HA 0.00 -0.05 0.31 -0.75 4.39 3.90 2jscA13 THR 98 HB -0.00 -0.04 -0.04 -0.04 4.32 4.20 2jscA13 THR 98 HG23 -0.00 0.02 -0.28 -0.04 1.22 0.91 2jscA13 ASP 99 H 0.00 0.10 0.02 -0.55 8.40 7.98 2jscA13 ASP 99 HA 0.00 0.20 0.63 -0.75 4.63 4.70 2jscA13 ASP 99 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 2jscA13 ASP 99 HB3 0.00 -0.02 0.19 -0.04 2.70 2.83 2jscA13 GLN 100 H 0.00 0.61 0.19 -0.55 8.47 8.72 2jscA13 GLN 100 HA -0.00 0.12 0.64 -0.75 4.36 4.36 2jscA13 GLN 100 HB2 -0.00 -0.00 -0.20 -0.04 2.15 1.91 2jscA13 GLN 100 HB3 -0.00 0.07 -0.22 -0.04 2.02 1.83 2jscA13 GLN 100 HG2 -0.00 -0.04 -0.09 -0.04 2.40 2.22 2jscA13 GLN 100 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 2jscA13 GLN 100 HE21 0.00 0.41 -0.52 -0.04 6.97 6.83 2jscA13 GLN 100 HE22 0.00 -0.09 -0.13 -0.04 7.69 7.43 2jscA13 PRO 101 HA -0.00 0.16 0.68 -0.51 4.44 4.77 2jscA13 PRO 101 HB2 -0.00 -0.04 0.17 -0.04 2.28 2.37 2jscA13 PRO 101 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2jscA13 PRO 101 HG2 -0.00 -0.06 0.17 -0.04 2.03 2.09 2jscA13 PRO 101 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2jscA13 PRO 101 HD2 -0.00 0.20 0.11 -0.04 3.68 3.95 2jscA13 PRO 101 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 2jscA13 CYS 102 H -0.00 0.09 0.13 -0.55 8.50 8.17 2jscA13 CYS 102 HA -0.00 0.10 0.71 -0.75 4.58 4.63 2jscA13 CYS 102 HB2 -0.00 0.06 0.14 -0.04 2.97 3.13 2jscA13 CYS 102 HB3 -0.00 0.02 0.14 -0.04 2.97 3.10 2jscA13 VAL 103 H -0.00 0.17 0.15 -0.55 8.24 8.01 2jscA13 VAL 103 HA -0.00 0.18 0.60 -0.75 4.13 4.15 2jscA13 VAL 103 HB -0.00 0.04 0.12 -0.04 2.12 2.24 2jscA13 VAL 103 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.86 2jscA13 VAL 103 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 2jscA13 ALA 104 H -0.00 -0.01 -0.13 -0.55 8.40 7.71 2jscA13 ALA 104 HA -0.00 0.15 0.53 -0.75 4.34 4.27 2jscA13 ALA 104 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2jscA13 GLU 105 H -0.00 0.03 -0.32 -0.55 8.60 7.76 2jscA13 GLU 105 HA -0.00 0.19 0.54 -0.75 4.29 4.27 2jscA13 GLU 105 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.05 2jscA13 GLU 105 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2jscA13 GLU 105 HG2 -0.00 0.08 -0.12 -0.04 2.34 2.26 2jscA13 GLU 105 HG3 -0.00 -0.13 -0.14 -0.04 2.34 2.03 2jscA13 ARG 106 H -0.00 0.15 -0.65 -0.55 8.46 7.40 2jscA13 ARG 106 HA -0.00 0.10 0.17 -0.75 4.34 3.86 2jscA13 ARG 106 HB2 -0.00 0.01 0.00 -0.04 1.90 1.87 2jscA13 ARG 106 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 2jscA13 ARG 106 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 2jscA13 ARG 106 HG3 -0.00 0.10 -0.01 -0.04 1.67 1.72 2jscA13 ARG 106 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2jscA13 ARG 106 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18