============================================================================= 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 17.127 17.838 14.140 -99.200 -91.000 HIS 34 0.900 9.010 10.582 15.818 -99.200 -91.000 HIS 45 0.900 13.585 -1.213 7.772 -99.200 -91.000 TYR 59 0.840 21.095 23.348 5.841 -99.200 -91.000 TYR 66 0.840 16.726 12.529 4.052 -99.200 -91.000 HIS 72 0.900 0.599 12.423 -6.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jscA12 ALA 10 H 0.01 0.09 0.01 -0.55 8.40 7.96 2jscA12 ALA 10 HA 0.00 -0.02 0.22 -0.75 4.34 3.79 2jscA12 ALA 10 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 2jscA12 LEU 11 H -0.00 0.18 0.10 -0.55 8.37 8.10 2jscA12 LEU 11 HA -0.01 0.10 0.23 -0.75 4.35 3.92 2jscA12 LEU 11 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 2jscA12 LEU 11 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 2jscA12 LEU 11 HG -0.01 0.01 0.03 -0.04 1.64 1.62 2jscA12 LEU 11 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 2jscA12 LEU 11 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 2jscA12 ALA 12 H -0.00 0.07 -0.08 -0.55 8.40 7.85 2jscA12 ALA 12 HA 0.00 0.13 0.48 -0.75 4.34 4.19 2jscA12 ALA 12 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 2jscA12 ARG 13 H 0.00 0.04 -0.13 -0.55 8.46 7.82 2jscA12 ARG 13 HA 0.00 0.06 0.26 -0.75 4.34 3.91 2jscA12 ARG 13 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 2jscA12 ARG 13 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2jscA12 ARG 13 HG2 0.00 0.06 0.02 -0.04 1.67 1.72 2jscA12 ARG 13 HG3 0.00 -0.07 0.02 -0.04 1.67 1.58 2jscA12 ARG 13 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2jscA12 ARG 13 HD3 0.00 -0.11 0.01 -0.04 3.22 3.09 2jscA12 LEU 14 H 0.00 0.40 -0.26 -0.55 8.37 7.97 2jscA12 LEU 14 HA 0.01 0.13 0.53 -0.75 4.35 4.26 2jscA12 LEU 14 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2jscA12 LEU 14 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.64 2jscA12 LEU 14 HG 0.00 -0.05 -0.04 -0.04 1.64 1.50 2jscA12 LEU 14 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2jscA12 LEU 14 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2jscA12 GLY 15 H 0.00 0.59 0.06 -0.55 8.43 8.53 2jscA12 GLY 15 HA2 0.00 -0.05 0.39 -0.51 4.01 3.85 2jscA12 GLY 15 HA3 -0.00 0.10 0.41 -0.51 4.01 4.01 2jscA12 ARG 16 H 0.00 0.53 -0.32 -0.55 8.46 8.13 2jscA12 ARG 16 HA 0.01 0.03 0.45 -0.75 4.34 4.07 2jscA12 ARG 16 HB2 0.01 0.19 0.02 -0.04 1.90 2.07 2jscA12 ARG 16 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 2jscA12 ARG 16 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 2jscA12 ARG 16 HG3 0.00 0.05 0.02 -0.04 1.67 1.69 2jscA12 ARG 16 HD2 0.00 -0.01 -0.17 -0.04 3.22 3.00 2jscA12 ARG 16 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2jscA12 ALA 17 H 0.01 0.46 -0.36 -0.55 8.40 7.96 2jscA12 ALA 17 HA 0.02 0.12 0.70 -0.75 4.34 4.43 2jscA12 ALA 17 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 2jscA12 LEU 18 H 0.01 0.25 -0.09 -0.55 8.37 7.99 2jscA12 LEU 18 HA -0.00 0.15 0.72 -0.75 4.35 4.47 2jscA12 LEU 18 HB2 0.00 0.05 -0.05 -0.04 1.64 1.59 2jscA12 LEU 18 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 2jscA12 LEU 18 HG -0.01 0.00 0.00 -0.04 1.64 1.59 2jscA12 LEU 18 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2jscA12 LEU 18 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2jscA12 ALA 19 H 0.00 0.55 0.11 -0.55 8.40 8.52 2jscA12 ALA 19 HA -0.00 0.12 0.57 -0.75 4.34 4.27 2jscA12 ALA 19 HB3 0.00 -0.01 0.15 -0.04 1.41 1.50 2jscA12 ASP 20 H -0.01 0.47 -0.11 -0.55 8.40 8.20 2jscA12 ASP 20 HA 0.01 0.16 0.69 -0.75 4.63 4.73 2jscA12 ASP 20 HB2 0.01 0.07 -0.44 -0.04 2.71 2.31 2jscA12 ASP 20 HB3 -0.04 -0.28 -0.24 -0.04 2.70 2.09 2jscA12 PRO 21 HA -0.05 0.21 0.32 -0.51 4.44 4.41 2jscA12 PRO 21 HB2 -0.07 0.02 0.21 -0.04 2.28 2.40 2jscA12 PRO 21 HB3 -0.03 0.11 0.02 -0.04 2.02 2.08 2jscA12 PRO 21 HG2 -0.23 -0.16 0.13 -0.04 2.03 1.73 2jscA12 PRO 21 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 2jscA12 PRO 21 HD2 0.01 0.10 0.16 -0.04 3.68 3.90 2jscA12 PRO 21 HD3 -0.00 0.19 0.06 -0.04 3.65 3.86 2jscA12 THR 22 H -0.21 0.18 0.11 -0.55 8.28 7.82 2jscA12 THR 22 HA -0.12 0.08 0.41 -0.75 4.39 4.00 2jscA12 THR 22 HB -0.27 0.00 -0.10 -0.04 4.32 3.91 2jscA12 THR 22 HG23 -0.12 0.03 0.05 -0.04 1.22 1.14 2jscA12 ARG 23 H -0.32 0.07 -0.41 -0.55 8.46 7.25 2jscA12 ARG 23 HA -0.06 0.00 0.19 -0.75 4.34 3.72 2jscA12 ARG 23 HB2 0.01 -0.08 0.01 -0.04 1.90 1.80 2jscA12 ARG 23 HB3 -0.00 0.15 -0.09 -0.04 1.80 1.81 2jscA12 ARG 23 HG2 0.02 0.03 0.03 -0.04 1.67 1.72 2jscA12 ARG 23 HG3 0.08 -0.08 0.00 -0.04 1.67 1.63 2jscA12 ARG 23 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 2jscA12 ARG 23 HD3 0.04 -0.01 0.11 -0.04 3.22 3.33 2jscA12 CYS 24 H -0.06 0.24 -0.35 -0.55 8.50 7.78 2jscA12 CYS 24 HA -0.02 -0.00 0.55 -0.75 4.58 4.35 2jscA12 CYS 24 HB2 -0.02 0.13 0.28 -0.04 2.97 3.31 2jscA12 CYS 24 HB3 -0.04 0.27 0.23 -0.04 2.97 3.39 2jscA12 ARG 25 H -0.06 0.43 -0.14 -0.55 8.46 8.14 2jscA12 ARG 25 HA -0.05 0.00 0.27 -0.75 4.34 3.81 2jscA12 ARG 25 HB2 -0.06 0.03 0.13 -0.04 1.90 1.97 2jscA12 ARG 25 HB3 -0.04 -0.03 -0.06 -0.04 1.80 1.64 2jscA12 ARG 25 HG2 -0.04 0.08 -0.03 -0.04 1.67 1.64 2jscA12 ARG 25 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.56 2jscA12 ARG 25 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 2jscA12 ARG 25 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 2jscA12 ILE 26 H -0.04 0.74 -0.19 -0.55 8.25 8.21 2jscA12 ILE 26 HA -0.00 -0.07 0.43 -0.75 4.18 3.77 2jscA12 ILE 26 HB -0.01 0.23 0.10 -0.04 1.89 2.16 2jscA12 ILE 26 HG12 -0.02 -0.05 -0.05 -0.04 1.49 1.33 2jscA12 ILE 26 HG13 -0.04 0.09 -0.10 -0.04 1.21 1.13 2jscA12 ILE 26 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 2jscA12 ILE 26 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.67 2jscA12 LEU 27 H -0.02 0.52 -0.10 -0.55 8.37 8.23 2jscA12 LEU 27 HA -0.00 -0.06 0.25 -0.75 4.35 3.79 2jscA12 LEU 27 HB2 -0.01 0.20 0.22 -0.04 1.64 2.01 2jscA12 LEU 27 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.58 2jscA12 LEU 27 HG -0.00 0.13 0.08 -0.04 1.64 1.80 2jscA12 LEU 27 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2jscA12 LEU 27 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 2jscA12 VAL 28 H -0.03 0.55 -0.12 -0.55 8.24 8.08 2jscA12 VAL 28 HA -0.04 0.03 0.43 -0.75 4.13 3.80 2jscA12 VAL 28 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 2jscA12 VAL 28 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.81 2jscA12 VAL 28 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.75 2jscA12 ALA 29 H -0.08 0.52 -0.23 -0.55 8.40 8.06 2jscA12 ALA 29 HA -0.23 0.08 0.62 -0.75 4.34 4.05 2jscA12 ALA 29 HB3 -0.31 0.01 0.10 -0.04 1.41 1.16 2jscA12 LEU 30 H -0.03 0.67 0.01 -0.55 8.37 8.47 2jscA12 LEU 30 HA 0.01 -0.19 0.56 -0.75 4.35 3.97 2jscA12 LEU 30 HB2 0.01 0.21 0.11 -0.04 1.64 1.92 2jscA12 LEU 30 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 2jscA12 LEU 30 HG 0.05 0.08 0.14 -0.04 1.64 1.87 2jscA12 LEU 30 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 2jscA12 LEU 30 HD23 0.07 -0.06 -0.37 -0.04 0.89 0.49 2jscA12 LEU 31 H -0.02 0.40 -0.20 -0.55 8.37 8.00 2jscA12 LEU 31 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2jscA12 LEU 31 HB2 -0.03 0.19 0.06 -0.04 1.64 1.81 2jscA12 LEU 31 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 2jscA12 LEU 31 HG -0.01 -0.05 0.07 -0.04 1.64 1.61 2jscA12 LEU 31 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 2jscA12 LEU 31 HD23 -0.00 -0.01 0.09 -0.04 0.89 0.92 2jscA12 ASP 32 H -0.03 0.15 -0.66 -0.55 8.40 7.31 2jscA12 ASP 32 HA -0.01 0.13 0.71 -0.75 4.63 4.71 2jscA12 ASP 32 HB2 -0.03 0.01 -0.09 -0.04 2.71 2.55 2jscA12 ASP 32 HB3 -0.05 0.04 0.08 -0.04 2.70 2.74 2jscA12 GLY 33 H -0.01 0.44 0.22 -0.55 8.43 8.54 2jscA12 GLY 33 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2jscA12 GLY 33 HA3 0.08 -0.06 0.35 -0.51 4.01 3.87 2jscA12 VAL 34 H 0.01 0.17 0.19 -0.55 8.24 8.05 2jscA12 VAL 34 HA -0.00 0.15 0.34 -0.75 4.13 3.86 2jscA12 VAL 34 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 2jscA12 VAL 34 HG13 0.01 -0.00 0.04 -0.04 0.97 0.97 2jscA12 VAL 34 HG23 -0.03 0.03 -0.41 -0.04 0.95 0.50 2jscA12 CYS 35 H -0.14 -0.03 -0.55 -0.55 8.50 7.24 2jscA12 CYS 35 HA -0.41 0.17 0.66 -0.75 4.58 4.24 2jscA12 CYS 35 HB2 -0.42 -0.13 0.14 -0.04 2.97 2.52 2jscA12 CYS 35 HB3 -1.66 -0.03 0.06 -0.04 2.97 1.30 2jscA12 TYR 36 H -0.23 0.03 0.19 -0.55 8.29 7.73 2jscA12 TYR 36 HA 0.02 0.55 1.01 -0.75 4.56 5.38 2jscA12 TYR 36 HB2 0.01 -0.27 -0.02 -0.04 3.06 2.74 2jscA12 TYR 36 HB3 0.01 0.13 0.05 -0.04 2.98 3.13 2jscA12 TYR 36 HD2 -0.03 0.07 -0.12 -0.04 7.15 7.03 2jscA12 TYR 36 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.73 2jscA12 PRO 37 HA 0.16 0.08 0.34 -0.51 4.44 4.51 2jscA12 PRO 37 HB2 0.12 0.04 0.12 -0.04 2.28 2.52 2jscA12 PRO 37 HB3 0.30 0.06 0.03 -0.04 2.02 2.37 2jscA12 PRO 37 HG2 0.12 0.01 -0.01 -0.04 2.03 2.11 2jscA12 PRO 37 HG3 0.18 0.07 0.03 -0.04 2.03 2.27 2jscA12 PRO 37 HD2 0.19 0.13 0.26 -0.04 3.68 4.22 2jscA12 PRO 37 HD3 0.20 0.25 0.07 -0.04 3.65 4.13 2jscA12 GLY 38 H 0.17 0.02 -0.88 -0.55 8.43 7.19 2jscA12 GLY 38 HA2 0.06 0.14 0.59 -0.51 4.01 4.29 2jscA12 GLY 38 HA3 0.07 0.07 0.27 -0.51 4.01 3.92 2jscA12 GLN 39 H 0.13 0.48 0.16 -0.55 8.47 8.70 2jscA12 GLN 39 HA 0.03 0.13 0.43 -0.75 4.36 4.20 2jscA12 GLN 39 HB2 -0.06 0.09 0.14 -0.04 2.15 2.28 2jscA12 GLN 39 HB3 0.06 -0.05 0.22 -0.04 2.02 2.21 2jscA12 GLN 39 HG2 -0.08 -0.27 0.17 -0.04 2.40 2.18 2jscA12 GLN 39 HG3 0.05 0.07 0.23 -0.04 2.39 2.70 2jscA12 GLN 39 HE21 0.26 0.08 -0.10 -0.04 6.97 7.17 2jscA12 GLN 39 HE22 0.11 0.02 -0.03 -0.04 7.69 7.74 2jscA12 LEU 40 H 0.06 0.20 -0.04 -0.55 8.37 8.05 2jscA12 LEU 40 HA 0.13 0.06 0.29 -0.75 4.35 4.08 2jscA12 LEU 40 HB2 0.05 0.02 -0.10 -0.04 1.64 1.57 2jscA12 LEU 40 HB3 0.06 0.05 -0.06 -0.04 1.64 1.65 2jscA12 LEU 40 HG 0.09 -0.07 0.01 -0.04 1.64 1.63 2jscA12 LEU 40 HD13 0.04 0.02 -0.10 -0.04 0.93 0.86 2jscA12 LEU 40 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 2jscA12 ALA 41 H 0.03 0.25 -0.93 -0.55 8.40 7.20 2jscA12 ALA 41 HA 0.03 0.21 0.34 -0.75 4.34 4.16 2jscA12 ALA 41 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 2jscA12 ALA 42 H -0.03 0.34 -0.20 -0.55 8.40 7.97 2jscA12 ALA 42 HA -0.01 0.12 0.62 -0.75 4.34 4.32 2jscA12 ALA 42 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 2jscA12 HIS 43 H -0.09 0.22 -0.00 -0.55 8.41 7.99 2jscA12 HIS 43 HA -0.00 0.07 0.29 -0.75 4.63 4.24 2jscA12 HIS 43 HB2 -0.00 -0.08 0.06 -0.04 3.26 3.21 2jscA12 HIS 43 HB3 -0.01 0.06 -0.04 -0.04 3.20 3.17 2jscA12 HIS 43 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 2jscA12 HIS 43 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2jscA12 LEU 44 H 0.08 0.37 -0.46 -0.55 8.37 7.82 2jscA12 LEU 44 HA 0.02 0.13 0.66 -0.75 4.35 4.40 2jscA12 LEU 44 HB2 0.03 0.05 -0.01 -0.04 1.64 1.67 2jscA12 LEU 44 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.58 2jscA12 LEU 44 HG 0.07 0.07 -0.07 -0.04 1.64 1.67 2jscA12 LEU 44 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2jscA12 LEU 44 HD23 -0.00 0.03 -0.27 -0.04 0.89 0.60 2jscA12 GLY 45 H 0.03 0.38 -0.31 -0.55 8.43 7.98 2jscA12 GLY 45 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 2jscA12 GLY 45 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 2jscA12 LEU 46 H 0.02 0.04 -0.57 -0.55 8.37 7.31 2jscA12 LEU 46 HA 0.02 0.10 0.76 -0.75 4.35 4.47 2jscA12 LEU 46 HB2 0.02 0.05 -0.08 -0.04 1.64 1.59 2jscA12 LEU 46 HB3 0.04 -0.09 -0.13 -0.04 1.64 1.42 2jscA12 LEU 46 HG 0.03 -0.07 0.03 -0.04 1.64 1.58 2jscA12 LEU 46 HD13 0.01 0.11 -0.15 -0.04 0.93 0.87 2jscA12 LEU 46 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jscA12 THR 47 H 0.02 0.15 0.17 -0.55 8.28 8.07 2jscA12 THR 47 HA 0.02 0.13 0.41 -0.75 4.39 4.19 2jscA12 THR 47 HB 0.01 0.14 0.15 -0.04 4.32 4.58 2jscA12 THR 47 HG23 0.02 -0.05 0.08 -0.04 1.22 1.22 2jscA12 ARG 48 H 0.02 0.22 0.19 -0.55 8.46 8.33 2jscA12 ARG 48 HA 0.03 0.08 0.21 -0.75 4.34 3.90 2jscA12 ARG 48 HB2 0.03 0.15 0.19 -0.04 1.90 2.23 2jscA12 ARG 48 HB3 0.03 0.02 0.18 -0.04 1.80 1.99 2jscA12 ARG 48 HG2 0.02 -0.07 0.10 -0.04 1.67 1.67 2jscA12 ARG 48 HG3 0.02 0.03 -0.11 -0.04 1.67 1.57 2jscA12 ARG 48 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 2jscA12 ARG 48 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2jscA12 SER 49 H 0.02 0.02 -0.43 -0.55 8.46 7.53 2jscA12 SER 49 HA 0.01 0.13 0.63 -0.75 4.49 4.50 2jscA12 SER 49 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 2jscA12 SER 49 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 2jscA12 ASN 50 H 0.02 0.10 -0.07 -0.55 8.53 8.04 2jscA12 ASN 50 HA 0.02 0.07 0.43 -0.75 4.76 4.53 2jscA12 ASN 50 HB2 0.05 0.07 0.08 -0.04 2.88 3.03 2jscA12 ASN 50 HB3 0.09 0.03 -0.02 -0.04 2.79 2.85 2jscA12 ASN 50 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 2jscA12 ASN 50 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2jscA12 VAL 51 H 0.05 0.53 -0.24 -0.55 8.24 8.03 2jscA12 VAL 51 HA 0.11 0.04 0.32 -0.75 4.13 3.86 2jscA12 VAL 51 HB 0.04 0.01 -0.08 -0.04 2.12 2.04 2jscA12 VAL 51 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 2jscA12 VAL 51 HG23 0.04 0.04 -0.29 -0.04 0.95 0.70 2jscA12 SER 52 H 0.02 0.44 -0.35 -0.55 8.46 8.02 2jscA12 SER 52 HA -0.02 -0.03 0.34 -0.75 4.49 4.01 2jscA12 SER 52 HB2 -0.01 0.09 0.20 -0.04 3.95 4.20 2jscA12 SER 52 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.86 2jscA12 ASN 53 H -0.02 0.46 -0.23 -0.55 8.53 8.20 2jscA12 ASN 53 HA -0.07 0.01 0.43 -0.75 4.76 4.38 2jscA12 ASN 53 HB2 -0.11 0.16 0.17 -0.04 2.88 3.06 2jscA12 ASN 53 HB3 -0.24 -0.01 0.01 -0.04 2.79 2.51 2jscA12 ASN 53 HD21 -0.03 0.41 0.02 -0.04 7.03 7.38 2jscA12 ASN 53 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.57 2jscA12 HIS 54 H 0.03 0.36 -0.27 -0.55 8.41 7.99 2jscA12 HIS 54 HA -0.02 0.08 0.57 -0.75 4.63 4.51 2jscA12 HIS 54 HB2 -0.01 0.13 0.09 -0.04 3.26 3.42 2jscA12 HIS 54 HB3 -0.01 -0.06 -0.01 -0.04 3.20 3.07 2jscA12 HIS 54 HD2 -0.00 0.14 -0.07 -0.04 6.97 6.99 2jscA12 HIS 54 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 2jscA12 LEU 55 H 0.02 0.49 -0.07 -0.55 8.37 8.26 2jscA12 LEU 55 HA -0.04 0.00 0.41 -0.75 4.35 3.97 2jscA12 LEU 55 HB2 -0.09 0.07 0.06 -0.04 1.64 1.63 2jscA12 LEU 55 HB3 -0.21 -0.04 -0.09 -0.04 1.64 1.26 2jscA12 LEU 55 HG -0.02 0.10 -0.10 -0.04 1.64 1.58 2jscA12 LEU 55 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2jscA12 LEU 55 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 2jscA12 SER 56 H -0.04 0.71 -0.08 -0.55 8.46 8.50 2jscA12 SER 56 HA -0.05 0.01 0.34 -0.75 4.49 4.04 2jscA12 SER 56 HB2 -0.04 0.11 0.12 -0.04 3.95 4.10 2jscA12 SER 56 HB3 -0.03 -0.02 0.01 -0.04 3.93 3.85 2jscA12 CYS 57 H -0.02 0.30 -0.31 -0.55 8.50 7.93 2jscA12 CYS 57 HA -0.01 0.06 0.43 -0.75 4.58 4.31 2jscA12 CYS 57 HB2 -0.01 0.04 0.11 -0.04 2.97 3.07 2jscA12 CYS 57 HB3 0.01 0.11 0.11 -0.04 2.97 3.16 2jscA12 LEU 58 H -0.01 0.31 -0.18 -0.55 8.37 7.95 2jscA12 LEU 58 HA 0.01 0.02 0.34 -0.75 4.35 3.96 2jscA12 LEU 58 HB2 -0.00 0.19 0.20 -0.04 1.64 1.99 2jscA12 LEU 58 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.59 2jscA12 LEU 58 HG 0.01 -0.13 -0.07 -0.04 1.64 1.41 2jscA12 LEU 58 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 2jscA12 LEU 58 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.75 2jscA12 ARG 59 H -0.03 0.60 -0.19 -0.55 8.46 8.29 2jscA12 ARG 59 HA 0.03 0.23 0.61 -0.75 4.34 4.45 2jscA12 ARG 59 HB2 -0.04 0.10 -0.00 -0.04 1.90 1.92 2jscA12 ARG 59 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 2jscA12 ARG 59 HG2 -0.09 -0.02 -0.16 -0.04 1.67 1.37 2jscA12 ARG 59 HG3 -0.17 0.12 -0.07 -0.04 1.67 1.51 2jscA12 ARG 59 HD2 -0.10 -0.02 -0.07 -0.04 3.22 2.99 2jscA12 ARG 59 HD3 -1.01 -0.07 -0.14 -0.04 3.22 1.96 2jscA12 GLY 60 H 0.00 0.24 -0.51 -0.55 8.43 7.62 2jscA12 GLY 60 HA2 0.01 0.12 0.78 -0.51 4.01 4.42 2jscA12 GLY 60 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 2jscA12 CYS 61 H 0.01 0.69 0.25 -0.55 8.50 8.91 2jscA12 CYS 61 HA 0.01 0.06 0.43 -0.75 4.58 4.33 2jscA12 CYS 61 HB2 0.01 -0.00 0.08 -0.04 2.97 3.02 2jscA12 CYS 61 HB3 0.01 -0.01 0.15 -0.04 2.97 3.08 2jscA12 GLY 62 H 0.02 0.12 -1.10 -0.55 8.43 6.92 2jscA12 GLY 62 HA2 0.03 0.07 0.18 -0.51 4.01 3.78 2jscA12 GLY 62 HA3 0.03 0.02 0.23 -0.51 4.01 3.79 2jscA12 LEU 63 H 0.02 0.39 -0.12 -0.55 8.37 8.12 2jscA12 LEU 63 HA 0.03 0.04 0.74 -0.75 4.35 4.41 2jscA12 LEU 63 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 2jscA12 LEU 63 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 2jscA12 LEU 63 HG 0.02 0.14 -0.16 -0.04 1.64 1.60 2jscA12 LEU 63 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2jscA12 LEU 63 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2jscA12 VAL 64 H 0.04 0.38 0.05 -0.55 8.24 8.17 2jscA12 VAL 64 HA 0.07 0.13 0.84 -0.75 4.13 4.42 2jscA12 VAL 64 HB 0.14 0.02 -0.26 -0.04 2.12 1.97 2jscA12 VAL 64 HG13 0.05 -0.01 -0.41 -0.04 0.97 0.56 2jscA12 VAL 64 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.56 2jscA12 VAL 65 H 0.12 0.78 0.17 -0.55 8.24 8.76 2jscA12 VAL 65 HA 0.14 0.10 0.81 -0.75 4.13 4.42 2jscA12 VAL 65 HB 0.05 0.05 -0.07 -0.04 2.12 2.11 2jscA12 VAL 65 HG13 0.03 0.05 -0.01 -0.04 0.97 0.99 2jscA12 VAL 65 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 2jscA12 ALA 66 H 0.09 0.11 0.17 -0.55 8.40 8.21 2jscA12 ALA 66 HA -0.65 0.27 0.68 -0.75 4.34 3.89 2jscA12 ALA 66 HB3 -0.09 -0.00 0.12 -0.04 1.41 1.39 2jscA12 THR 67 H -0.27 0.43 0.31 -0.55 8.28 8.20 2jscA12 THR 67 HA -0.02 0.08 0.30 -0.75 4.39 4.00 2jscA12 THR 67 HB -0.04 -0.02 -0.20 -0.04 4.32 4.01 2jscA12 THR 67 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 2jscA12 TYR 68 H 0.10 0.22 0.13 -0.55 8.29 8.19 2jscA12 TYR 68 HA -0.03 0.13 1.01 -0.75 4.56 4.92 2jscA12 TYR 68 HB2 -0.03 -0.07 -0.00 -0.04 3.06 2.92 2jscA12 TYR 68 HB3 -0.02 -0.00 0.16 -0.04 2.98 3.08 2jscA12 TYR 68 HD2 -0.01 -0.05 -0.15 -0.04 7.15 6.90 2jscA12 TYR 68 HE2 0.00 -0.00 -0.22 -0.04 6.85 6.59 2jscA12 GLU 69 H -0.23 0.40 0.17 -0.55 8.60 8.40 2jscA12 GLU 69 HA -0.08 0.18 0.75 -0.75 4.29 4.38 2jscA12 GLU 69 HB2 -0.06 -0.03 0.22 -0.04 2.09 2.17 2jscA12 GLU 69 HB3 -0.08 0.13 0.12 -0.04 1.99 2.12 2jscA12 GLU 69 HG2 0.04 0.20 0.06 -0.04 2.34 2.59 2jscA12 GLU 69 HG3 -0.06 0.14 -0.02 -0.04 2.34 2.35 2jscA12 GLY 70 H -0.07 0.13 0.14 -0.55 8.43 8.08 2jscA12 GLY 70 HA2 -0.04 0.12 0.28 -0.51 4.01 3.86 2jscA12 GLY 70 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 2jscA12 ARG 71 H -0.23 -0.16 -0.18 -0.55 8.46 7.34 2jscA12 ARG 71 HA -0.09 0.16 0.32 -0.75 4.34 3.98 2jscA12 ARG 71 HB2 -0.03 0.07 -0.19 -0.04 1.90 1.72 2jscA12 ARG 71 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.59 2jscA12 ARG 71 HG2 0.09 -0.00 0.18 -0.04 1.67 1.90 2jscA12 ARG 71 HG3 0.05 0.04 0.11 -0.04 1.67 1.82 2jscA12 ARG 71 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 2jscA12 ARG 71 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2jscA12 GLN 72 H -0.37 -0.10 0.02 -0.55 8.47 7.47 2jscA12 GLN 72 HA -0.06 0.18 0.83 -0.75 4.36 4.57 2jscA12 GLN 72 HB2 0.06 -0.05 0.02 -0.04 2.15 2.13 2jscA12 GLN 72 HB3 0.04 0.15 0.12 -0.04 2.02 2.30 2jscA12 GLN 72 HG2 -0.31 -0.04 -0.02 -0.04 2.40 1.99 2jscA12 GLN 72 HG3 -0.09 0.03 0.05 -0.04 2.39 2.34 2jscA12 GLN 72 HE21 -0.10 -0.09 -0.13 -0.04 6.97 6.62 2jscA12 GLN 72 HE22 -0.11 0.06 -0.18 -0.04 7.69 7.42 2jscA12 VAL 73 H 0.05 0.10 0.22 -0.55 8.24 8.05 2jscA12 VAL 73 HA 0.03 0.21 1.09 -0.75 4.13 4.70 2jscA12 VAL 73 HB -0.09 0.10 0.19 -0.04 2.12 2.28 2jscA12 VAL 73 HG13 0.15 0.00 0.04 -0.04 0.97 1.11 2jscA12 VAL 73 HG23 0.09 -0.02 0.05 -0.04 0.95 1.02 2jscA12 ARG 74 H -0.16 0.68 0.36 -0.55 8.46 8.79 2jscA12 ARG 74 HA -0.02 0.07 0.61 -0.75 4.34 4.25 2jscA12 ARG 74 HB2 -0.07 0.00 -0.20 -0.04 1.90 1.59 2jscA12 ARG 74 HB3 -0.07 0.04 -0.09 -0.04 1.80 1.64 2jscA12 ARG 74 HG2 -0.07 -0.09 -0.36 -0.04 1.67 1.11 2jscA12 ARG 74 HG3 -0.12 -0.09 -0.41 -0.04 1.67 1.01 2jscA12 ARG 74 HD2 -0.05 -0.00 -0.16 -0.04 3.22 2.96 2jscA12 ARG 74 HD3 -0.06 0.08 -0.05 -0.04 3.22 3.15 2jscA12 TYR 75 H 0.03 0.20 -0.10 -0.55 8.29 7.86 2jscA12 TYR 75 HA 0.02 0.29 0.67 -0.75 4.56 4.78 2jscA12 TYR 75 HB2 0.02 -0.12 -0.15 -0.04 3.06 2.77 2jscA12 TYR 75 HB3 0.02 0.03 -0.19 -0.04 2.98 2.80 2jscA12 TYR 75 HD2 0.03 -0.05 -0.40 -0.04 7.15 6.69 2jscA12 TYR 75 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 2jscA12 ALA 76 H 0.10 0.72 0.22 -0.55 8.40 8.89 2jscA12 ALA 76 HA 0.05 0.09 0.70 -0.75 4.34 4.43 2jscA12 ALA 76 HB3 0.02 0.03 -0.07 -0.04 1.41 1.34 2jscA12 LEU 77 H 0.03 0.12 0.06 -0.55 8.37 8.03 2jscA12 LEU 77 HA 0.04 0.28 0.72 -0.75 4.35 4.63 2jscA12 LEU 77 HB2 0.02 -0.01 0.06 -0.04 1.64 1.68 2jscA12 LEU 77 HB3 0.03 -0.11 0.03 -0.04 1.64 1.56 2jscA12 LEU 77 HG 0.02 0.10 0.10 -0.04 1.64 1.82 2jscA12 LEU 77 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2jscA12 LEU 77 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 2jscA12 ALA 78 H 0.05 0.63 0.05 -0.55 8.40 8.58 2jscA12 ALA 78 HA 0.04 0.07 0.13 -0.75 4.34 3.82 2jscA12 ALA 78 HB3 0.04 -0.02 -0.18 -0.04 1.41 1.21 2jscA12 ASP 79 H 0.05 0.11 -0.23 -0.55 8.40 7.77 2jscA12 ASP 79 HA 0.01 0.20 0.22 -0.75 4.63 4.31 2jscA12 ASP 79 HB2 -0.02 0.19 -0.18 -0.04 2.71 2.67 2jscA12 ASP 79 HB3 0.00 -0.27 -0.03 -0.04 2.70 2.36 2jscA12 SER 80 H 0.01 0.26 0.12 -0.55 8.46 8.31 2jscA12 SER 80 HA 0.03 0.10 0.38 -0.75 4.49 4.25 2jscA12 SER 80 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 2jscA12 SER 80 HB3 0.01 0.08 0.13 -0.04 3.93 4.12 2jscA12 HIS 81 H 0.16 0.04 -0.47 -0.55 8.41 7.60 2jscA12 HIS 81 HA 0.00 0.08 0.41 -0.75 4.63 4.37 2jscA12 HIS 81 HB2 0.01 -0.04 0.00 -0.04 3.26 3.19 2jscA12 HIS 81 HB3 0.00 0.08 -0.03 -0.04 3.20 3.21 2jscA12 HIS 81 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 2jscA12 HIS 81 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 2jscA12 LEU 82 H 0.11 0.23 0.02 -0.55 8.37 8.19 2jscA12 LEU 82 HA -0.00 0.06 0.45 -0.75 4.35 4.10 2jscA12 LEU 82 HB2 0.03 0.04 0.11 -0.04 1.64 1.77 2jscA12 LEU 82 HB3 0.01 0.03 0.13 -0.04 1.64 1.78 2jscA12 LEU 82 HG 0.03 0.10 0.13 -0.04 1.64 1.86 2jscA12 LEU 82 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2jscA12 LEU 82 HD23 0.08 -0.02 0.12 -0.04 0.89 1.04 2jscA12 ALA 83 H 0.04 0.32 -0.24 -0.55 8.40 7.98 2jscA12 ALA 83 HA 0.01 0.06 0.35 -0.75 4.34 4.00 2jscA12 ALA 83 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 2jscA12 ARG 84 H 0.03 0.62 -0.09 -0.55 8.46 8.46 2jscA12 ARG 84 HA 0.00 0.06 0.56 -0.75 4.34 4.21 2jscA12 ARG 84 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2jscA12 ARG 84 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 2jscA12 ARG 84 HG2 0.03 -0.07 0.02 -0.04 1.67 1.61 2jscA12 ARG 84 HG3 0.02 0.16 0.22 -0.04 1.67 2.03 2jscA12 ARG 84 HD2 -0.01 0.01 -0.14 -0.04 3.22 3.04 2jscA12 ARG 84 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08 2jscA12 ALA 85 H -0.01 0.52 0.00 -0.55 8.40 8.37 2jscA12 ALA 85 HA -0.02 0.03 0.21 -0.75 4.34 3.80 2jscA12 ALA 85 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 2jscA12 LEU 86 H -0.01 0.61 -0.13 -0.55 8.37 8.30 2jscA12 LEU 86 HA -0.01 -0.05 0.64 -0.75 4.35 4.17 2jscA12 LEU 86 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 2jscA12 LEU 86 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 2jscA12 LEU 86 HG -0.02 -0.05 0.04 -0.04 1.64 1.58 2jscA12 LEU 86 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 2jscA12 LEU 86 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2jscA12 GLY 87 H -0.01 0.46 -0.12 -0.55 8.43 8.21 2jscA12 GLY 87 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2jscA12 GLY 87 HA3 -0.01 0.10 0.39 -0.51 4.01 3.99 2jscA12 GLU 88 H -0.01 0.73 0.02 -0.55 8.60 8.80 2jscA12 GLU 88 HA -0.01 0.07 0.63 -0.75 4.29 4.22 2jscA12 GLU 88 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 2jscA12 GLU 88 HB3 -0.00 -0.05 0.10 -0.04 1.99 1.99 2jscA12 GLU 88 HG2 -0.01 0.13 -0.15 -0.04 2.34 2.26 2jscA12 GLU 88 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.07 2jscA12 LEU 89 H -0.01 0.17 -0.81 -0.55 8.37 7.17 2jscA12 LEU 89 HA -0.01 0.13 0.39 -0.75 4.35 4.10 2jscA12 LEU 89 HB2 -0.01 0.12 -0.10 -0.04 1.64 1.60 2jscA12 LEU 89 HB3 -0.01 0.15 -0.13 -0.04 1.64 1.60 2jscA12 LEU 89 HG -0.01 -0.22 -0.17 -0.04 1.64 1.20 2jscA12 LEU 89 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2jscA12 LEU 89 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2jscA12 VAL 90 H -0.01 0.24 0.16 -0.55 8.24 8.08 2jscA12 VAL 90 HA -0.01 0.13 0.27 -0.75 4.13 3.76 2jscA12 VAL 90 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 2jscA12 VAL 90 HG13 -0.02 0.02 0.00 -0.04 0.97 0.94 2jscA12 VAL 90 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 2jscA12 GLN 91 H -0.01 0.56 -0.88 -0.55 8.47 7.60 2jscA12 GLN 91 HA -0.01 0.07 0.29 -0.75 4.36 3.96 2jscA12 GLN 91 HB2 -0.01 0.15 -0.46 -0.04 2.15 1.78 2jscA12 GLN 91 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 2jscA12 GLN 91 HG2 -0.01 0.13 0.03 -0.04 2.40 2.51 2jscA12 GLN 91 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 2jscA12 GLN 91 HE21 -0.01 0.62 0.29 -0.04 6.97 7.82 2jscA12 GLN 91 HE22 -0.01 -0.06 0.11 -0.04 7.69 7.69 2jscA12 VAL 92 H -0.01 0.42 -0.53 -0.55 8.24 7.57 2jscA12 VAL 92 HA -0.01 0.08 0.31 -0.75 4.13 3.76 2jscA12 VAL 92 HB -0.01 0.09 0.05 -0.04 2.12 2.21 2jscA12 VAL 92 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.68 2jscA12 VAL 92 HG23 -0.01 0.01 0.02 -0.04 0.95 0.94 2jscA12 VAL 93 H -0.01 0.84 -0.09 -0.55 8.24 8.43 2jscA12 VAL 93 HA -0.01 0.03 0.27 -0.75 4.13 3.67 2jscA12 VAL 93 HB -0.01 0.11 -0.04 -0.04 2.12 2.14 2jscA12 VAL 93 HG13 -0.01 -0.01 0.09 -0.04 0.97 1.00 2jscA12 VAL 93 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.83 2jscA12 LEU 94 H -0.01 -0.04 -0.55 -0.55 8.37 7.22 2jscA12 LEU 94 HA -0.01 -0.07 0.25 -0.75 4.35 3.76 2jscA12 LEU 94 HB2 -0.01 0.21 0.43 -0.04 1.64 2.23 2jscA12 LEU 94 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2jscA12 LEU 94 HG -0.01 -0.00 -0.01 -0.04 1.64 1.58 2jscA12 LEU 94 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2jscA12 LEU 94 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 2jscA12 ALA 95 H -0.02 0.05 -0.04 -0.55 8.40 7.85 2jscA12 ALA 95 HA -0.01 0.15 0.36 -0.75 4.34 4.08 2jscA12 ALA 95 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.48 2jscA12 VAL 96 H -0.01 0.78 0.30 -0.55 8.24 8.76 2jscA12 VAL 96 HA -0.02 -0.01 0.29 -0.75 4.13 3.64 2jscA12 VAL 96 HB -0.01 -0.10 -0.03 -0.04 2.12 1.94 2jscA12 VAL 96 HG13 -0.01 -0.05 0.06 -0.04 0.97 0.93 2jscA12 VAL 96 HG23 -0.01 0.04 0.12 -0.04 0.95 1.06 2jscA12 ASP 97 H -0.02 0.11 0.12 -0.55 8.40 8.06 2jscA12 ASP 97 HA -0.03 0.23 0.41 -0.75 4.63 4.49 2jscA12 ASP 97 HB2 -0.03 -0.05 0.11 -0.04 2.71 2.70 2jscA12 ASP 97 HB3 -0.03 0.04 0.00 -0.04 2.70 2.67 2jscA12 THR 98 H -0.02 0.17 -0.51 -0.55 8.28 7.38 2jscA12 THR 98 HA -0.01 0.07 0.71 -0.75 4.39 4.41 2jscA12 THR 98 HB -0.01 0.03 -0.10 -0.04 4.32 4.21 2jscA12 THR 98 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 2jscA12 ASP 99 H -0.00 0.23 0.16 -0.55 8.40 8.24 2jscA12 ASP 99 HA -0.00 0.17 0.66 -0.75 4.63 4.70 2jscA12 ASP 99 HB2 -0.00 0.03 -0.20 -0.04 2.71 2.49 2jscA12 ASP 99 HB3 0.01 -0.03 0.03 -0.04 2.70 2.66 2jscA12 GLN 100 H 0.00 0.27 0.14 -0.55 8.47 8.33 2jscA12 GLN 100 HA 0.00 0.12 0.78 -0.75 4.36 4.51 2jscA12 GLN 100 HB2 -0.00 -0.13 -0.55 -0.04 2.15 1.43 2jscA12 GLN 100 HB3 -0.00 0.11 -0.16 -0.04 2.02 1.93 2jscA12 GLN 100 HG2 0.00 0.02 -0.05 -0.04 2.40 2.33 2jscA12 GLN 100 HG3 0.00 0.00 0.11 -0.04 2.39 2.46 2jscA12 GLN 100 HE21 0.00 0.48 0.01 -0.04 6.97 7.42 2jscA12 GLN 100 HE22 -0.00 -0.09 -0.03 -0.04 7.69 7.53 2jscA12 PRO 101 HA 0.00 0.10 0.64 -0.51 4.44 4.68 2jscA12 PRO 101 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 2jscA12 PRO 101 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2jscA12 PRO 101 HG2 0.00 0.08 -0.15 -0.04 2.03 1.92 2jscA12 PRO 101 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2jscA12 PRO 101 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 2jscA12 PRO 101 HD3 0.00 0.12 0.12 -0.04 3.65 3.85 2jscA12 CYS 102 H 0.00 0.09 0.09 -0.55 8.50 8.13 2jscA12 CYS 102 HA -0.00 0.08 0.22 -0.75 4.58 4.13 2jscA12 CYS 102 HB2 -0.00 0.09 0.12 -0.04 2.97 3.14 2jscA12 CYS 102 HB3 -0.00 0.01 0.09 -0.04 2.97 3.02 2jscA12 VAL 103 H -0.00 0.15 0.14 -0.55 8.24 7.98 2jscA12 VAL 103 HA -0.00 0.15 0.35 -0.75 4.13 3.88 2jscA12 VAL 103 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 2jscA12 VAL 103 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 2jscA12 VAL 103 HG23 -0.00 0.02 0.05 -0.04 0.95 0.97 2jscA12 ALA 104 H -0.00 -0.01 -0.32 -0.55 8.40 7.53 2jscA12 ALA 104 HA -0.00 0.13 0.39 -0.75 4.34 4.10 2jscA12 ALA 104 HB3 -0.00 0.00 0.03 -0.04 1.41 1.41 2jscA12 GLU 105 H -0.00 0.29 -0.37 -0.55 8.60 7.98 2jscA12 GLU 105 HA -0.00 0.17 0.70 -0.75 4.29 4.40 2jscA12 GLU 105 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 2jscA12 GLU 105 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.86 2jscA12 GLU 105 HG2 0.00 -0.08 -0.02 -0.04 2.34 2.20 2jscA12 GLU 105 HG3 0.00 0.05 -0.15 -0.04 2.34 2.20 2jscA12 ARG 106 H -0.00 0.24 -0.40 -0.55 8.46 7.75 2jscA12 ARG 106 HA 0.00 0.09 0.04 -0.75 4.34 3.72 2jscA12 ARG 106 HB2 -0.00 0.06 -0.05 -0.04 1.90 1.87 2jscA12 ARG 106 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 2jscA12 ARG 106 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.58 2jscA12 ARG 106 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.54 2jscA12 ARG 106 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.18 2jscA12 ARG 106 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14