============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 10 1.040 -9.735 4.258 -4.208 -99.200 -91.000 TRP6 10 1.020 -9.446 2.958 -6.123 -99.200 -91.000 HIS 22 0.900 -5.223 -15.623 -5.808 -99.200 -91.000 TRP 42 1.040 1.605 3.424 0.141 -99.200 -91.000 TRP6 42 1.020 -0.599 3.208 -0.582 -99.200 -91.000 TYR 75 0.840 -0.497 -3.727 2.365 -99.200 -91.000 TYR 89 0.840 -7.795 3.008 7.065 -99.200 -91.000 PHE 90 1.000 -5.308 2.339 -0.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cknA12 PRO 14 HA 0.00 -0.09 0.17 -0.51 4.44 4.01 2cknA12 PRO 14 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 2cknA12 PRO 14 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 2cknA12 PRO 14 HG2 0.00 0.00 0.00 -0.04 2.03 1.99 2cknA12 PRO 14 HG3 0.00 -0.03 0.03 -0.04 2.03 1.99 2cknA12 PRO 14 HD2 0.00 0.00 0.04 -0.04 3.68 3.68 2cknA12 PRO 14 HD3 0.00 -0.03 0.04 -0.04 3.65 3.62 2cknA12 THR 15 H 0.00 0.07 0.12 -0.55 8.28 7.92 2cknA12 THR 15 HA 0.00 0.49 1.01 -0.75 4.39 5.14 2cknA12 THR 15 HB 0.01 -0.10 0.05 -0.04 4.32 4.24 2cknA12 THR 15 HG23 0.00 -0.03 -0.37 -0.04 1.22 0.78 2cknA12 LEU 16 H 0.01 0.54 0.21 -0.55 8.37 8.58 2cknA12 LEU 16 HA 0.00 0.15 0.87 -0.75 4.35 4.63 2cknA12 LEU 16 HB2 0.01 0.02 0.13 -0.04 1.64 1.77 2cknA12 LEU 16 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.54 2cknA12 LEU 16 HG 0.00 0.12 -0.23 -0.04 1.64 1.49 2cknA12 LEU 16 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.61 2cknA12 LEU 16 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2cknA12 PRO 17 HA 0.02 0.01 0.33 -0.51 4.44 4.29 2cknA12 PRO 17 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 2cknA12 PRO 17 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2cknA12 PRO 17 HG2 0.00 0.06 -0.00 -0.04 2.03 2.05 2cknA12 PRO 17 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 2cknA12 PRO 17 HD2 0.00 0.21 0.03 -0.04 3.68 3.88 2cknA12 PRO 17 HD3 0.01 0.02 -0.52 -0.04 3.65 3.11 2cknA12 GLU 18 H 0.00 0.11 -0.56 -0.55 8.60 7.61 2cknA12 GLU 18 HA 0.02 0.19 0.74 -0.75 4.29 4.48 2cknA12 GLU 18 HB2 -0.09 -0.00 -0.07 -0.04 2.09 1.88 2cknA12 GLU 18 HB3 -0.03 0.04 -0.15 -0.04 1.99 1.81 2cknA12 GLU 18 HG2 -0.02 -0.07 -0.05 -0.04 2.34 2.16 2cknA12 GLU 18 HG3 -0.04 0.04 0.11 -0.04 2.34 2.41 2cknA12 GLN 19 H 0.04 0.22 -0.06 -0.55 8.47 8.13 2cknA12 GLN 19 HA -0.01 0.19 0.81 -0.75 4.36 4.60 2cknA12 GLN 19 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 2cknA12 GLN 19 HB3 0.06 0.04 0.16 -0.04 2.02 2.23 2cknA12 GLN 19 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2cknA12 GLN 19 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.35 2cknA12 GLN 19 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2cknA12 GLN 19 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.54 2cknA12 ALA 20 H -0.10 0.16 -0.63 -0.55 8.40 7.28 2cknA12 ALA 20 HA -0.04 0.08 0.39 -0.75 4.34 4.02 2cknA12 ALA 20 HB3 0.06 0.07 0.02 -0.04 1.41 1.52 2cknA12 GLN 21 H -1.00 0.18 0.14 -0.55 8.47 7.25 2cknA12 GLN 21 HA -0.45 0.24 0.87 -0.75 4.36 4.27 2cknA12 GLN 21 HB2 -2.46 -0.02 0.02 -0.04 2.15 -0.35 2cknA12 GLN 21 HB3 -0.55 0.05 0.07 -0.04 2.02 1.55 2cknA12 GLN 21 HG2 -0.23 0.08 -0.12 -0.04 2.40 2.09 2cknA12 GLN 21 HG3 -0.33 -0.10 -0.22 -0.04 2.39 1.70 2cknA12 GLN 21 HE21 0.24 -0.02 -0.04 -0.04 6.97 7.11 2cknA12 GLN 21 HE22 0.28 0.00 -0.03 -0.04 7.69 7.91 2cknA12 PRO 22 HA -0.23 0.06 0.08 -0.51 4.44 3.84 2cknA12 PRO 22 HB2 -0.05 0.02 0.25 -0.04 2.28 2.46 2cknA12 PRO 22 HB3 -0.10 0.04 0.10 -0.04 2.02 2.01 2cknA12 PRO 22 HG2 -0.07 0.04 0.11 -0.04 2.03 2.07 2cknA12 PRO 22 HG3 -0.10 0.05 0.10 -0.04 2.03 2.04 2cknA12 PRO 22 HD2 -0.25 0.12 0.08 -0.04 3.68 3.58 2cknA12 PRO 22 HD3 -0.27 0.15 0.24 -0.04 3.65 3.74 2cknA12 TRP 23 H -0.50 0.59 0.40 -0.55 7.97 7.91 2cknA12 TRP 23 HA -0.03 0.18 0.87 -0.75 4.62 4.90 2cknA12 TRP 23 HB2 -0.10 0.11 0.29 -0.04 3.23 3.49 2cknA12 TRP 23 HB3 -0.04 -0.01 -0.05 -0.04 3.23 3.09 2cknA12 TRP 23 HD1 -0.09 -0.05 -0.00 -0.04 7.22 7.04 2cknA12 TRP 23 HE1 0.10 0.25 0.09 -0.04 10.20 10.60 2cknA12 TRP 23 HE3 -0.01 0.04 -0.13 -0.04 7.59 7.45 2cknA12 TRP 23 HZ2 0.16 0.01 0.08 -0.04 7.44 7.65 2cknA12 TRP 23 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.09 2cknA12 TRP 23 HH2 0.06 -0.00 -0.00 -0.04 7.19 7.21 2cknA12 GLY 24 H 0.08 0.16 -0.19 -0.55 8.43 7.94 2cknA12 GLY 24 HA2 0.08 -0.01 0.34 -0.51 4.01 3.91 2cknA12 GLY 24 HA3 0.14 0.19 0.90 -0.51 4.01 4.73 2cknA12 VAL 25 H 0.08 0.46 0.10 -0.55 8.24 8.32 2cknA12 VAL 25 HA 0.03 0.22 0.94 -0.75 4.13 4.57 2cknA12 VAL 25 HB 0.01 -0.02 -0.03 -0.04 2.12 2.03 2cknA12 VAL 25 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.69 2cknA12 VAL 25 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 2cknA12 PRO 26 HA 0.01 0.08 0.11 -0.51 4.44 4.12 2cknA12 PRO 26 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 2cknA12 PRO 26 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2cknA12 PRO 26 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 2cknA12 PRO 26 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2cknA12 PRO 26 HD2 -0.01 0.09 0.07 -0.04 3.68 3.80 2cknA12 PRO 26 HD3 0.01 0.19 0.27 -0.04 3.65 4.07 2cknA12 VAL 27 H -0.09 0.05 -0.14 -0.55 8.24 7.51 2cknA12 VAL 27 HA -0.84 0.17 0.72 -0.75 4.13 3.42 2cknA12 VAL 27 HB -0.57 -0.01 0.17 -0.04 2.12 1.67 2cknA12 VAL 27 HG13 -0.27 -0.01 -0.22 -0.04 0.97 0.42 2cknA12 VAL 27 HG23 -0.15 -0.02 -0.07 -0.04 0.95 0.67 2cknA12 GLU 28 H -0.00 0.82 0.19 -0.55 8.60 9.06 2cknA12 GLU 28 HA 0.07 0.15 0.65 -0.75 4.29 4.40 2cknA12 GLU 28 HB2 -0.02 -0.09 -0.09 -0.04 2.09 1.85 2cknA12 GLU 28 HB3 -0.02 0.01 0.07 -0.04 1.99 2.00 2cknA12 GLU 28 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 2cknA12 GLU 28 HG3 -0.06 0.03 -0.47 -0.04 2.34 1.80 2cknA12 VAL 29 H -0.11 0.20 0.22 -0.55 8.24 8.00 2cknA12 VAL 29 HA -0.13 0.21 0.38 -0.75 4.13 3.84 2cknA12 VAL 29 HB -0.66 -0.24 -0.54 -0.04 2.12 0.64 2cknA12 VAL 29 HG13 -1.90 -0.01 -0.15 -0.04 0.97 -1.13 2cknA12 VAL 29 HG23 -0.01 -0.05 0.39 -0.04 0.95 1.23 2cknA12 GLU 30 H -0.68 0.27 0.05 -0.55 8.60 7.69 2cknA12 GLU 30 HA -0.55 0.20 1.06 -0.75 4.29 4.25 2cknA12 GLU 30 HB2 -0.79 -0.06 0.12 -0.04 2.09 1.31 2cknA12 GLU 30 HB3 -0.28 0.06 0.05 -0.04 1.99 1.79 2cknA12 GLU 30 HG2 -1.32 0.06 0.07 -0.04 2.34 1.11 2cknA12 GLU 30 HG3 -2.95 0.04 -0.16 -0.04 2.34 -0.78 2cknA12 SER 31 H -0.17 0.21 0.15 -0.55 8.46 8.11 2cknA12 SER 31 HA -0.04 0.38 1.06 -0.75 4.49 5.14 2cknA12 SER 31 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 2cknA12 SER 31 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.90 2cknA12 LEU 32 H -0.05 0.87 0.41 -0.55 8.37 9.05 2cknA12 LEU 32 HA -0.06 0.13 0.96 -0.75 4.35 4.62 2cknA12 LEU 32 HB2 -0.09 0.05 0.07 -0.04 1.64 1.64 2cknA12 LEU 32 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.40 2cknA12 LEU 32 HG -0.08 -0.07 0.04 -0.04 1.64 1.49 2cknA12 LEU 32 HD13 -0.04 0.01 0.10 -0.04 0.93 0.95 2cknA12 LEU 32 HD23 -0.09 0.07 -0.27 -0.04 0.89 0.55 2cknA12 LEU 33 H -0.06 0.18 0.19 -0.55 8.37 8.14 2cknA12 LEU 33 HA -0.10 0.25 1.04 -0.75 4.35 4.79 2cknA12 LEU 33 HB2 -0.11 0.04 0.02 -0.04 1.64 1.55 2cknA12 LEU 33 HB3 -0.05 -0.01 -0.00 -0.04 1.64 1.54 2cknA12 LEU 33 HG -0.05 -0.01 0.27 -0.04 1.64 1.81 2cknA12 LEU 33 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2cknA12 LEU 33 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 2cknA12 VAL 34 H -0.19 0.72 0.38 -0.55 8.24 8.60 2cknA12 VAL 34 HA -0.38 0.16 0.82 -0.75 4.13 3.97 2cknA12 VAL 34 HB -0.10 0.01 -0.11 -0.04 2.12 1.87 2cknA12 VAL 34 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.84 2cknA12 VAL 34 HG23 -0.12 0.02 -0.39 -0.04 0.95 0.42 2cknA12 HIS 35 H 0.10 0.16 0.12 -0.55 8.41 8.25 2cknA12 HIS 35 HA -0.01 0.15 0.83 -0.75 4.63 4.84 2cknA12 HIS 35 HB2 -0.01 0.00 -0.11 -0.04 3.26 3.11 2cknA12 HIS 35 HB3 -0.01 0.17 0.08 -0.04 3.20 3.40 2cknA12 HIS 35 HD2 -0.01 0.03 -0.11 -0.04 6.97 6.84 2cknA12 HIS 35 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 2cknA12 PRO 36 HA 0.02 0.11 0.21 -0.51 4.44 4.27 2cknA12 PRO 36 HB2 0.02 0.03 0.17 -0.04 2.28 2.46 2cknA12 PRO 36 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2cknA12 PRO 36 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 2cknA12 PRO 36 HG3 0.03 -0.02 0.07 -0.04 2.03 2.07 2cknA12 PRO 36 HD2 0.11 0.12 0.10 -0.04 3.68 3.97 2cknA12 PRO 36 HD3 0.09 0.15 0.20 -0.04 3.65 4.05 2cknA12 GLY 37 H 0.01 0.69 0.49 -0.55 8.43 9.07 2cknA12 GLY 37 HA2 0.01 0.06 0.94 -0.51 4.01 4.51 2cknA12 GLY 37 HA3 -0.00 0.03 0.44 -0.51 4.01 3.96 2cknA12 ASP 38 H -0.00 0.33 0.07 -0.55 8.40 8.24 2cknA12 ASP 38 HA 0.01 0.21 0.82 -0.75 4.63 4.92 2cknA12 ASP 38 HB2 0.01 -0.01 0.01 -0.04 2.71 2.69 2cknA12 ASP 38 HB3 0.02 -0.11 0.11 -0.04 2.70 2.67 2cknA12 LEU 39 H -0.01 0.19 0.10 -0.55 8.37 8.11 2cknA12 LEU 39 HA -0.05 0.23 1.07 -0.75 4.35 4.85 2cknA12 LEU 39 HB2 -0.03 -0.00 -0.05 -0.04 1.64 1.51 2cknA12 LEU 39 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.58 2cknA12 LEU 39 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 2cknA12 LEU 39 HD13 -0.01 -0.00 0.15 -0.04 0.93 1.03 2cknA12 LEU 39 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2cknA12 LEU 40 H -0.10 0.77 0.35 -0.55 8.37 8.84 2cknA12 LEU 40 HA -0.10 0.18 0.88 -0.75 4.35 4.56 2cknA12 LEU 40 HB2 -0.15 0.06 -0.06 -0.04 1.64 1.44 2cknA12 LEU 40 HB3 -0.16 -0.06 0.13 -0.04 1.64 1.51 2cknA12 LEU 40 HG -0.28 -0.08 -0.49 -0.04 1.64 0.75 2cknA12 LEU 40 HD13 -0.20 0.01 -0.14 -0.04 0.93 0.56 2cknA12 LEU 40 HD23 -0.46 -0.01 -0.08 -0.04 0.89 0.30 2cknA12 GLN 41 H -0.10 0.22 0.13 -0.55 8.47 8.18 2cknA12 GLN 41 HA -0.18 0.24 1.12 -0.75 4.36 4.79 2cknA12 GLN 41 HB2 -0.01 0.01 0.04 -0.04 2.15 2.14 2cknA12 GLN 41 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.93 2cknA12 GLN 41 HG2 -0.02 0.03 -0.13 -0.04 2.40 2.24 2cknA12 GLN 41 HG3 -0.07 0.00 -0.52 -0.04 2.39 1.76 2cknA12 GLN 41 HE21 -0.02 0.13 -0.02 -0.04 6.97 7.02 2cknA12 GLN 41 HE22 -0.03 -0.05 -0.24 -0.04 7.69 7.33 2cknA12 LEU 42 H -0.33 0.64 0.26 -0.55 8.37 8.40 2cknA12 LEU 42 HA 0.11 0.16 0.88 -0.75 4.35 4.75 2cknA12 LEU 42 HB2 -1.19 -0.00 -0.02 -0.04 1.64 0.38 2cknA12 LEU 42 HB3 -0.24 0.08 -0.01 -0.04 1.64 1.43 2cknA12 LEU 42 HG -0.82 0.18 0.30 -0.04 1.64 1.25 2cknA12 LEU 42 HD13 -1.16 -0.01 -0.10 -0.04 0.93 -0.38 2cknA12 LEU 42 HD23 -0.42 -0.05 -0.35 -0.04 0.89 0.03 2cknA12 ARG 43 H 0.52 0.21 0.08 -0.55 8.46 8.71 2cknA12 ARG 43 HA 0.29 0.01 1.07 -0.75 4.34 4.96 2cknA12 ARG 43 HB2 0.28 -0.06 -0.03 -0.04 1.90 2.05 2cknA12 ARG 43 HB3 0.65 -0.03 0.15 -0.04 1.80 2.52 2cknA12 ARG 43 HG2 0.32 0.21 -0.20 -0.04 1.67 1.97 2cknA12 ARG 43 HG3 0.26 -0.04 -0.05 -0.04 1.67 1.79 2cknA12 ARG 43 HD2 0.15 -0.08 -0.04 -0.04 3.22 3.20 2cknA12 ARG 43 HD3 0.19 -0.08 0.01 -0.04 3.22 3.30 2cknA12 CYS 44 H 0.54 0.28 0.33 -0.55 8.50 9.10 2cknA12 CYS 44 HA 0.53 0.04 0.41 -0.75 4.58 4.80 2cknA12 CYS 44 HB2 0.21 -0.01 0.12 -0.04 2.97 3.24 2cknA12 CYS 44 HB3 0.11 0.16 0.23 -0.04 2.97 3.44 2cknA12 ARG 45 H 0.09 0.14 0.14 -0.55 8.46 8.27 2cknA12 ARG 45 HA 0.10 0.13 0.54 -0.75 4.34 4.36 2cknA12 ARG 45 HB2 0.06 0.02 -0.02 -0.04 1.90 1.92 2cknA12 ARG 45 HB3 0.07 -0.33 -0.11 -0.04 1.80 1.39 2cknA12 ARG 45 HG2 0.19 -0.29 -0.46 -0.04 1.67 1.07 2cknA12 ARG 45 HG3 0.10 0.00 -0.09 -0.04 1.67 1.64 2cknA12 ARG 45 HD2 0.23 -0.03 -0.09 -0.04 3.22 3.29 2cknA12 ARG 45 HD3 0.09 0.25 0.21 -0.04 3.22 3.73 2cknA12 LEU 46 H 0.04 0.67 0.18 -0.55 8.37 8.71 2cknA12 LEU 46 HA 0.01 0.03 0.61 -0.75 4.35 4.26 2cknA12 LEU 46 HB2 0.02 -0.16 -0.19 -0.04 1.64 1.27 2cknA12 LEU 46 HB3 0.03 0.14 -0.12 -0.04 1.64 1.65 2cknA12 LEU 46 HG 0.03 0.09 0.08 -0.04 1.64 1.79 2cknA12 LEU 46 HD13 0.02 0.03 -0.16 -0.04 0.93 0.77 2cknA12 LEU 46 HD23 0.05 -0.02 -0.25 -0.04 0.89 0.64 2cknA12 ARG 47 H 0.00 0.01 -0.03 -0.55 8.46 7.89 2cknA12 ARG 47 HA 0.01 0.18 0.49 -0.75 4.34 4.27 2cknA12 ARG 47 HB2 -0.00 0.10 -0.00 -0.04 1.90 1.96 2cknA12 ARG 47 HB3 0.00 -0.40 0.21 -0.04 1.80 1.57 2cknA12 ARG 47 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.50 2cknA12 ARG 47 HG3 0.00 0.06 -0.12 -0.04 1.67 1.57 2cknA12 ARG 47 HD2 0.01 0.05 -0.12 -0.04 3.22 3.11 2cknA12 ARG 47 HD3 0.01 0.01 -0.24 -0.04 3.22 2.96 2cknA12 ASP 48 H 0.00 -0.11 0.10 -0.55 8.40 7.85 2cknA12 ASP 48 HA 0.00 0.43 0.78 -0.75 4.63 5.09 2cknA12 ASP 48 HB2 0.00 0.06 -0.03 -0.04 2.71 2.70 2cknA12 ASP 48 HB3 0.00 -0.24 0.05 -0.04 2.70 2.47 2cknA12 ASP 49 H 0.00 -0.23 0.01 -0.55 8.40 7.64 2cknA12 ASP 49 HA 0.01 0.22 0.46 -0.75 4.63 4.57 2cknA12 ASP 49 HB2 0.00 0.07 -0.35 -0.04 2.71 2.39 2cknA12 ASP 49 HB3 0.00 -0.06 0.10 -0.04 2.70 2.70 2cknA12 VAL 50 H 0.01 -0.05 -0.06 -0.55 8.24 7.59 2cknA12 VAL 50 HA -0.00 -0.03 0.24 -0.75 4.13 3.58 2cknA12 VAL 50 HB 0.00 0.12 -0.11 -0.04 2.12 2.09 2cknA12 VAL 50 HG13 -0.00 -0.03 0.10 -0.04 0.97 1.00 2cknA12 VAL 50 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 2cknA12 GLN 51 H -0.01 0.56 0.55 -0.55 8.47 9.03 2cknA12 GLN 51 HA 0.01 0.21 0.98 -0.75 4.36 4.81 2cknA12 GLN 51 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.17 2cknA12 GLN 51 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 2cknA12 GLN 51 HG2 0.00 0.22 0.01 -0.04 2.40 2.59 2cknA12 GLN 51 HG3 -0.00 -0.16 0.20 -0.04 2.39 2.39 2cknA12 GLN 51 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2cknA12 GLN 51 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 2cknA12 SER 52 H -0.01 0.30 0.38 -0.55 8.46 8.58 2cknA12 SER 52 HA -0.00 0.19 0.95 -0.75 4.49 4.88 2cknA12 SER 52 HB2 -0.02 -0.04 0.16 -0.04 3.95 4.00 2cknA12 SER 52 HB3 -0.02 0.00 0.02 -0.04 3.93 3.89 2cknA12 ILE 53 H 0.00 0.21 0.06 -0.55 8.25 7.98 2cknA12 ILE 53 HA -0.15 0.30 1.03 -0.75 4.18 4.61 2cknA12 ILE 53 HB 0.09 -0.13 0.01 -0.04 1.89 1.81 2cknA12 ILE 53 HG12 0.02 0.01 -0.39 -0.04 1.49 1.08 2cknA12 ILE 53 HG13 0.06 0.12 -0.72 -0.04 1.21 0.63 2cknA12 ILE 53 HG23 -0.11 -0.02 -0.37 -0.04 0.93 0.39 2cknA12 ILE 53 HD13 -0.07 0.04 0.04 -0.04 0.88 0.85 2cknA12 ASN 54 H -0.23 0.70 0.23 -0.55 8.53 8.68 2cknA12 ASN 54 HA -0.04 0.14 0.77 -0.75 4.76 4.88 2cknA12 ASN 54 HB2 -0.15 0.01 0.20 -0.04 2.88 2.90 2cknA12 ASN 54 HB3 -0.09 -0.04 -0.03 -0.04 2.79 2.60 2cknA12 ASN 54 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.90 2cknA12 ASN 54 HD22 -0.03 0.01 -0.05 -0.04 7.74 7.63 2cknA12 TRP 55 H 0.15 0.50 0.25 -0.55 7.97 8.32 2cknA12 TRP 55 HA -0.10 0.16 0.80 -0.75 4.62 4.73 2cknA12 TRP 55 HB2 -0.03 0.12 0.03 -0.04 3.23 3.31 2cknA12 TRP 55 HB3 0.01 -0.01 -0.20 -0.04 3.23 2.99 2cknA12 TRP 55 HD1 -0.04 0.06 -0.13 -0.04 7.22 7.07 2cknA12 TRP 55 HE1 -0.06 -0.08 -0.44 -0.04 10.20 9.58 2cknA12 TRP 55 HE3 -0.19 0.04 -0.30 -0.04 7.59 7.10 2cknA12 TRP 55 HZ2 -0.13 0.08 -0.19 -0.04 7.44 7.17 2cknA12 TRP 55 HZ3 -1.93 0.06 -0.16 -0.04 7.13 5.06 2cknA12 TRP 55 HH2 -0.77 -0.06 -0.53 -0.04 7.19 5.79 2cknA12 LEU 56 H -0.10 0.89 0.10 -0.55 8.37 8.71 2cknA12 LEU 56 HA -0.07 0.00 0.23 -0.75 4.35 3.76 2cknA12 LEU 56 HB2 -0.11 -0.06 0.02 -0.04 1.64 1.46 2cknA12 LEU 56 HB3 -0.07 -0.06 -0.49 -0.04 1.64 0.97 2cknA12 LEU 56 HG -0.12 -0.04 -0.12 -0.04 1.64 1.31 2cknA12 LEU 56 HD13 -0.14 0.01 -0.17 -0.04 0.93 0.59 2cknA12 LEU 56 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 2cknA12 ARG 57 H -0.17 0.29 0.22 -0.55 8.46 8.25 2cknA12 ARG 57 HA -1.14 0.04 0.38 -0.75 4.34 2.86 2cknA12 ARG 57 HB2 -0.56 -0.03 -0.01 -0.04 1.90 1.26 2cknA12 ARG 57 HB3 -0.23 0.01 0.12 -0.04 1.80 1.66 2cknA12 ARG 57 HG2 -0.61 -0.05 -0.05 -0.04 1.67 0.92 2cknA12 ARG 57 HG3 -0.08 -0.05 -0.04 -0.04 1.67 1.45 2cknA12 ARG 57 HD2 -0.09 -0.06 -0.08 -0.04 3.22 2.96 2cknA12 ARG 57 HD3 -0.13 -0.07 -0.63 -0.04 3.22 2.34 2cknA12 ASP 58 H -0.36 0.11 -0.18 -0.55 8.40 7.42 2cknA12 ASP 58 HA -0.01 -0.30 0.56 -0.75 4.63 4.12 2cknA12 ASP 58 HB2 -0.04 0.09 -0.09 -0.04 2.71 2.62 2cknA12 ASP 58 HB3 -0.06 0.03 0.09 -0.04 2.70 2.72 2cknA12 GLY 59 H -0.06 0.35 0.53 -0.55 8.43 8.71 2cknA12 GLY 59 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2cknA12 GLY 59 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 2cknA12 VAL 60 H -0.07 0.73 0.18 -0.55 8.24 8.53 2cknA12 VAL 60 HA -0.03 0.11 0.80 -0.75 4.13 4.25 2cknA12 VAL 60 HB -0.04 0.04 0.04 -0.04 2.12 2.13 2cknA12 VAL 60 HG13 -0.02 0.02 0.04 -0.04 0.97 0.98 2cknA12 VAL 60 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.66 2cknA12 GLN 61 H -0.03 0.10 0.12 -0.55 8.47 8.11 2cknA12 GLN 61 HA -0.04 -0.04 0.20 -0.75 4.36 3.72 2cknA12 GLN 61 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.10 2cknA12 GLN 61 HB3 -0.03 0.00 0.11 -0.04 2.02 2.07 2cknA12 GLN 61 HG2 -0.01 0.01 0.01 -0.04 2.40 2.36 2cknA12 GLN 61 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 2cknA12 GLN 61 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 2cknA12 GLN 61 HE22 -0.00 0.00 -0.06 -0.04 7.69 7.59 2cknA12 LEU 62 H 0.01 0.14 0.02 -0.55 8.37 8.00 2cknA12 LEU 62 HA 0.01 0.04 0.54 -0.75 4.35 4.19 2cknA12 LEU 62 HB2 -0.08 -0.06 -0.05 -0.04 1.64 1.41 2cknA12 LEU 62 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 2cknA12 LEU 62 HG 0.01 -0.21 0.23 -0.04 1.64 1.63 2cknA12 LEU 62 HD13 -0.03 0.04 0.10 -0.04 0.93 1.00 2cknA12 LEU 62 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2cknA12 VAL 63 H 0.04 0.22 0.15 -0.55 8.24 8.09 2cknA12 VAL 63 HA 0.11 0.09 0.50 -0.75 4.13 4.07 2cknA12 VAL 63 HB 0.06 -0.12 0.23 -0.04 2.12 2.25 2cknA12 VAL 63 HG13 0.09 0.00 -0.23 -0.04 0.97 0.79 2cknA12 VAL 63 HG23 0.03 0.04 -0.02 -0.04 0.95 0.95 2cknA12 GLU 64 H -0.00 0.08 0.11 -0.55 8.60 8.25 2cknA12 GLU 64 HA -0.04 -0.04 0.24 -0.75 4.29 3.70 2cknA12 GLU 64 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.01 2cknA12 GLU 64 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 2cknA12 GLU 64 HG2 0.00 -0.05 0.12 -0.04 2.34 2.37 2cknA12 GLU 64 HG3 -0.00 0.00 -0.04 -0.04 2.34 2.25 2cknA12 SER 65 H -0.02 0.13 -0.02 -0.55 8.46 8.01 2cknA12 SER 65 HA 0.01 0.14 0.76 -0.75 4.49 4.65 2cknA12 SER 65 HB2 0.05 0.17 -0.06 -0.04 3.95 4.07 2cknA12 SER 65 HB3 0.04 -0.08 0.17 -0.04 3.93 4.02 2cknA12 ASN 66 H -0.01 0.13 -0.12 -0.55 8.53 8.00 2cknA12 ASN 66 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 2cknA12 ASN 66 HB2 -0.00 -0.05 -0.29 -0.04 2.88 2.50 2cknA12 ASN 66 HB3 -0.01 0.13 0.30 -0.04 2.79 3.17 2cknA12 ASN 66 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 2cknA12 ASN 66 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 2cknA12 ARG 67 H -0.01 0.12 0.08 -0.55 8.46 8.10 2cknA12 ARG 67 HA -0.02 0.02 0.30 -0.75 4.34 3.89 2cknA12 ARG 67 HB2 -0.02 0.01 -0.16 -0.04 1.90 1.69 2cknA12 ARG 67 HB3 -0.02 0.14 0.20 -0.04 1.80 2.07 2cknA12 ARG 67 HG2 -0.01 0.01 0.08 -0.04 1.67 1.70 2cknA12 ARG 67 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.63 2cknA12 ARG 67 HD2 -0.01 0.10 0.06 -0.04 3.22 3.33 2cknA12 ARG 67 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 2cknA12 THR 68 H -0.03 0.00 -0.39 -0.55 8.28 7.32 2cknA12 THR 68 HA -0.07 0.07 1.16 -0.75 4.39 4.80 2cknA12 THR 68 HB -0.04 -0.34 0.04 -0.04 4.32 3.94 2cknA12 THR 68 HG23 -0.12 0.04 -0.38 -0.04 1.22 0.72 2cknA12 ARG 69 H -0.09 0.92 0.28 -0.55 8.46 9.02 2cknA12 ARG 69 HA -0.04 0.16 0.90 -0.75 4.34 4.60 2cknA12 ARG 69 HB2 -0.05 0.02 0.05 -0.04 1.90 1.88 2cknA12 ARG 69 HB3 -0.06 -0.04 0.25 -0.04 1.80 1.90 2cknA12 ARG 69 HG2 -0.03 0.04 -0.09 -0.04 1.67 1.55 2cknA12 ARG 69 HG3 -0.02 0.01 -0.00 -0.04 1.67 1.62 2cknA12 ARG 69 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 2cknA12 ARG 69 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2cknA12 ILE 70 H -0.05 0.21 0.04 -0.55 8.25 7.91 2cknA12 ILE 70 HA -0.15 0.07 0.85 -0.75 4.18 4.19 2cknA12 ILE 70 HB 0.03 0.08 0.04 -0.04 1.89 2.00 2cknA12 ILE 70 HG12 -0.02 0.02 0.22 -0.04 1.49 1.67 2cknA12 ILE 70 HG13 0.01 0.05 0.26 -0.04 1.21 1.49 2cknA12 ILE 70 HG23 -0.08 -0.02 0.01 -0.04 0.93 0.80 2cknA12 ILE 70 HD13 0.03 -0.04 0.12 -0.04 0.88 0.95 2cknA12 THR 71 H -0.05 0.66 0.31 -0.55 8.28 8.66 2cknA12 THR 71 HA 0.02 0.20 0.98 -0.75 4.39 4.84 2cknA12 THR 71 HB 0.02 0.03 0.05 -0.04 4.32 4.38 2cknA12 THR 71 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2cknA12 GLY 72 H 0.07 0.24 -0.09 -0.55 8.43 8.10 2cknA12 GLY 72 HA2 0.08 0.07 0.34 -0.51 4.01 3.98 2cknA12 GLY 72 HA3 0.16 0.03 0.23 -0.51 4.01 3.92 2cknA12 GLU 73 H 0.24 0.09 0.14 -0.55 8.60 8.53 2cknA12 GLU 73 HA 0.14 0.04 0.45 -0.75 4.29 4.16 2cknA12 GLU 73 HB2 0.08 0.07 0.02 -0.04 2.09 2.22 2cknA12 GLU 73 HB3 0.10 0.06 -0.06 -0.04 1.99 2.05 2cknA12 GLU 73 HG2 0.14 -0.04 -0.35 -0.04 2.34 2.04 2cknA12 GLU 73 HG3 0.13 -0.03 -0.16 -0.04 2.34 2.24 2cknA12 GLU 74 H 0.17 0.71 0.39 -0.55 8.60 9.33 2cknA12 GLU 74 HA 0.38 0.08 0.89 -0.75 4.29 4.89 2cknA12 GLU 74 HB2 0.17 0.02 0.03 -0.04 2.09 2.27 2cknA12 GLU 74 HB3 0.07 0.01 0.03 -0.04 1.99 2.06 2cknA12 GLU 74 HG2 -0.12 0.19 -0.08 -0.04 2.34 2.28 2cknA12 GLU 74 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.16 2cknA12 VAL 75 H -0.73 0.84 0.34 -0.55 8.24 8.13 2cknA12 VAL 75 HA -0.41 0.10 1.14 -0.75 4.13 4.20 2cknA12 VAL 75 HB -1.89 0.06 0.08 -0.04 2.12 0.33 2cknA12 VAL 75 HG13 -0.46 -0.01 -0.33 -0.04 0.97 0.12 2cknA12 VAL 75 HG23 -1.25 -0.02 -0.21 -0.04 0.95 -0.57 2cknA12 GLU 76 H -0.21 0.62 0.20 -0.55 8.60 8.65 2cknA12 GLU 76 HA -0.18 0.23 1.01 -0.75 4.29 4.59 2cknA12 GLU 76 HB2 -0.09 0.02 0.02 -0.04 2.09 2.01 2cknA12 GLU 76 HB3 -0.09 0.03 0.27 -0.04 1.99 2.16 2cknA12 GLU 76 HG2 -0.08 -0.08 -0.30 -0.04 2.34 1.83 2cknA12 GLU 76 HG3 -0.08 0.05 -0.13 -0.04 2.34 2.14 2cknA12 VAL 77 H -0.19 0.88 0.23 -0.55 8.24 8.60 2cknA12 VAL 77 HA -0.12 0.02 0.82 -0.75 4.13 4.10 2cknA12 VAL 77 HB -0.16 -0.12 0.26 -0.04 2.12 2.06 2cknA12 VAL 77 HG13 -0.10 0.00 -0.01 -0.04 0.97 0.82 2cknA12 VAL 77 HG23 -0.32 0.08 -0.10 -0.04 0.95 0.57 2cknA12 ARG 78 H -0.07 0.39 0.36 -0.55 8.46 8.59 2cknA12 ARG 78 HA -0.05 0.04 0.74 -0.75 4.34 4.32 2cknA12 ARG 78 HB2 -0.05 -0.09 0.04 -0.04 1.90 1.76 2cknA12 ARG 78 HB3 -0.04 0.17 0.26 -0.04 1.80 2.15 2cknA12 ARG 78 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 2cknA12 ARG 78 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 2cknA12 ARG 78 HD2 -0.02 0.01 0.21 -0.04 3.22 3.38 2cknA12 ARG 78 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 2cknA12 ASP 79 H -0.05 0.13 -0.24 -0.55 8.40 7.69 2cknA12 ASP 79 HA -0.02 0.08 0.43 -0.75 4.63 4.36 2cknA12 ASP 79 HB2 -0.03 0.15 -0.56 -0.04 2.71 2.23 2cknA12 ASP 79 HB3 -0.03 -0.06 -0.21 -0.04 2.70 2.36 2cknA12 SER 80 H -0.06 -0.02 0.02 -0.55 8.46 7.86 2cknA12 SER 80 HA -0.07 -0.02 0.34 -0.75 4.49 3.98 2cknA12 SER 80 HB2 -0.03 -0.12 -0.24 -0.04 3.95 3.53 2cknA12 SER 80 HB3 -0.04 0.08 -0.01 -0.04 3.93 3.92 2cknA12 ILE 81 H -0.03 0.08 0.04 -0.55 8.25 7.80 2cknA12 ILE 81 HA -0.00 0.23 0.71 -0.75 4.18 4.36 2cknA12 ILE 81 HB 0.00 -0.05 -0.01 -0.04 1.89 1.80 2cknA12 ILE 81 HG12 -0.01 0.09 -0.06 -0.04 1.49 1.47 2cknA12 ILE 81 HG13 -0.02 -0.15 -0.42 -0.04 1.21 0.58 2cknA12 ILE 81 HG23 -0.00 0.05 -0.05 -0.04 0.93 0.88 2cknA12 ILE 81 HD13 0.00 -0.02 0.06 -0.04 0.88 0.88 2cknA12 PRO 82 HA 0.02 0.13 0.22 -0.51 4.44 4.29 2cknA12 PRO 82 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 2cknA12 PRO 82 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2cknA12 PRO 82 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2cknA12 PRO 82 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2cknA12 PRO 82 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2cknA12 PRO 82 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 2cknA12 ALA 83 H 0.03 -0.03 -0.87 -0.55 8.40 6.98 2cknA12 ALA 83 HA 0.07 0.06 0.36 -0.75 4.34 4.08 2cknA12 ALA 83 HB3 0.08 -0.01 0.05 -0.04 1.41 1.50 2cknA12 ASP 84 H 0.04 0.57 -0.13 -0.55 8.40 8.32 2cknA12 ASP 84 HA 0.09 0.05 0.23 -0.75 4.63 4.24 2cknA12 ASP 84 HB2 -0.05 0.04 -0.18 -0.04 2.71 2.48 2cknA12 ASP 84 HB3 -0.11 -0.02 -0.15 -0.04 2.70 2.37 2cknA12 SER 85 H 0.11 0.44 -1.24 -0.55 8.46 7.22 2cknA12 SER 85 HA 0.05 -0.02 0.96 -0.75 4.49 4.73 2cknA12 SER 85 HB2 0.03 -0.08 0.21 -0.04 3.95 4.07 2cknA12 SER 85 HB3 0.03 -0.04 0.14 -0.04 3.93 4.03 2cknA12 GLY 86 H 0.14 0.85 0.09 -0.55 8.43 8.96 2cknA12 GLY 86 HA2 0.05 0.03 0.70 -0.51 4.01 4.28 2cknA12 GLY 86 HA3 0.06 -0.00 0.34 -0.51 4.01 3.90 2cknA12 LEU 87 H 0.05 0.33 0.37 -0.55 8.37 8.57 2cknA12 LEU 87 HA 0.20 0.06 0.98 -0.75 4.35 4.84 2cknA12 LEU 87 HB2 0.11 0.35 0.23 -0.04 1.64 2.29 2cknA12 LEU 87 HB3 0.21 -0.05 -0.13 -0.04 1.64 1.63 2cknA12 LEU 87 HG 0.14 -0.05 -0.07 -0.04 1.64 1.62 2cknA12 LEU 87 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 2cknA12 LEU 87 HD23 0.16 0.00 -0.04 -0.04 0.89 0.97 2cknA12 TYR 88 H 0.38 0.78 0.26 -0.55 8.29 9.17 2cknA12 TYR 88 HA 0.10 0.34 0.65 -0.75 4.56 4.90 2cknA12 TYR 88 HB2 0.15 0.17 0.20 -0.04 3.06 3.54 2cknA12 TYR 88 HB3 0.18 -0.09 -0.03 -0.04 2.98 2.99 2cknA12 TYR 88 HD2 0.02 0.02 -0.23 -0.04 7.15 6.93 2cknA12 TYR 88 HE2 -0.02 0.04 -0.16 -0.04 6.85 6.67 2cknA12 ALA 89 H -0.04 0.80 -0.12 -0.55 8.40 8.50 2cknA12 ALA 89 HA -0.22 0.09 0.83 -0.75 4.34 4.29 2cknA12 ALA 89 HB3 -0.66 -0.00 -0.09 -0.04 1.41 0.62 2cknA12 CYS 90 H -0.09 0.79 0.37 -0.55 8.50 9.03 2cknA12 CYS 90 HA -0.72 0.22 0.94 -0.75 4.58 4.26 2cknA12 CYS 90 HB2 -2.11 -0.00 -0.08 -0.04 2.97 0.73 2cknA12 CYS 90 HB3 -0.42 -0.04 0.14 -0.04 2.97 2.61 2cknA12 VAL 91 H -0.46 0.86 0.39 -0.55 8.24 8.48 2cknA12 VAL 91 HA -0.17 0.23 0.99 -0.75 4.13 4.43 2cknA12 VAL 91 HB -0.15 -0.12 0.16 -0.04 2.12 1.97 2cknA12 VAL 91 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 2cknA12 VAL 91 HG23 -0.16 0.04 -0.09 -0.04 0.95 0.69 2cknA12 THR 92 H -0.11 0.80 0.39 -0.55 8.28 8.81 2cknA12 THR 92 HA -0.12 0.20 1.02 -0.75 4.39 4.74 2cknA12 THR 92 HB -0.03 -0.06 0.02 -0.04 4.32 4.21 2cknA12 THR 92 HG23 -0.09 0.01 -0.08 -0.04 1.22 1.02 2cknA12 SER 93 H -0.06 0.69 0.40 -0.55 8.46 8.95 2cknA12 SER 93 HA -0.03 0.26 1.22 -0.75 4.49 5.18 2cknA12 SER 93 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 2cknA12 SER 93 HB3 -0.04 0.00 -0.02 -0.04 3.93 3.83 2cknA12 SER 94 H -0.01 0.87 0.47 -0.55 8.46 9.24 2cknA12 SER 94 HA -0.01 0.26 0.78 -0.75 4.49 4.77 2cknA12 SER 94 HB2 0.00 -0.09 -0.18 -0.04 3.95 3.64 2cknA12 SER 94 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2cknA12 PRO 95 HA -0.00 0.10 0.07 -0.51 4.44 4.10 2cknA12 PRO 95 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 2cknA12 PRO 95 HB3 -0.00 0.06 0.10 -0.04 2.02 2.15 2cknA12 PRO 95 HG2 0.00 0.07 0.00 -0.04 2.03 2.06 2cknA12 PRO 95 HG3 0.00 0.12 0.06 -0.04 2.03 2.18 2cknA12 PRO 95 HD2 0.00 -0.21 0.05 -0.04 3.68 3.48 2cknA12 PRO 95 HD3 -0.00 0.32 0.08 -0.04 3.65 4.01 2cknA12 SER 96 H -0.00 -0.26 -1.09 -0.55 8.46 6.56 2cknA12 SER 96 HA -0.00 0.25 0.94 -0.75 4.49 4.93 2cknA12 SER 96 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 2cknA12 SER 96 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 2cknA12 GLY 97 H -0.00 -0.07 0.18 -0.55 8.43 8.00 2cknA12 GLY 97 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2cknA12 GLY 97 HA3 -0.00 0.19 0.61 -0.51 4.01 4.30 2cknA12 SER 98 H -0.00 0.25 0.20 -0.55 8.46 8.36 2cknA12 SER 98 HA -0.02 0.32 1.09 -0.75 4.49 5.14 2cknA12 SER 98 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.89 2cknA12 SER 98 HB3 -0.02 -0.01 -0.05 -0.04 3.93 3.81 2cknA12 ASP 99 H -0.03 0.57 0.36 -0.55 8.40 8.76 2cknA12 ASP 99 HA 0.01 0.18 0.85 -0.75 4.63 4.92 2cknA12 ASP 99 HB2 0.01 -0.03 -0.17 -0.04 2.71 2.48 2cknA12 ASP 99 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 2cknA12 THR 100 H 0.04 0.22 0.18 -0.55 8.28 8.17 2cknA12 THR 100 HA -0.07 0.35 1.20 -0.75 4.39 5.12 2cknA12 THR 100 HB 0.09 0.01 -0.01 -0.04 4.32 4.37 2cknA12 THR 100 HG23 -0.24 -0.00 -0.35 -0.04 1.22 0.58 2cknA12 THR 101 H -0.05 0.64 0.35 -0.55 8.28 8.67 2cknA12 THR 101 HA 0.15 0.25 0.88 -0.75 4.39 4.91 2cknA12 THR 101 HB 0.03 0.01 -0.03 -0.04 4.32 4.29 2cknA12 THR 101 HG23 0.16 0.00 -0.10 -0.04 1.22 1.25 2cknA12 TYR 102 H 0.15 0.53 -0.24 -0.55 8.29 8.18 2cknA12 TYR 102 HA 0.17 0.15 0.76 -0.75 4.56 4.88 2cknA12 TYR 102 HB2 -0.03 -0.06 -0.73 -0.04 3.06 2.20 2cknA12 TYR 102 HB3 0.02 0.05 -0.34 -0.04 2.98 2.67 2cknA12 TYR 102 HD2 0.03 0.02 -0.30 -0.04 7.15 6.86 2cknA12 TYR 102 HE2 0.01 0.04 -0.13 -0.04 6.85 6.73 2cknA12 PHE 103 H 0.60 0.66 0.13 -0.55 8.34 9.18 2cknA12 PHE 103 HA -0.06 -0.19 0.89 -0.75 4.62 4.50 2cknA12 PHE 103 HB2 0.21 0.09 0.30 -0.04 3.15 3.70 2cknA12 PHE 103 HB3 -0.03 0.07 0.10 -0.04 3.06 3.16 2cknA12 PHE 103 HD2 -0.03 0.15 0.14 -0.04 7.28 7.50 2cknA12 PHE 103 HE2 0.02 -0.07 -0.06 -0.04 7.38 7.24 2cknA12 PHE 103 HZ 0.30 0.21 -0.40 -0.04 7.32 7.39 2cknA12 SER 104 H 0.02 0.08 -0.04 -0.55 8.46 7.97 2cknA12 SER 104 HA 0.15 0.04 0.78 -0.75 4.49 4.71 2cknA12 SER 104 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 2cknA12 SER 104 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 2cknA12 VAL 105 H 0.18 0.55 0.43 -0.55 8.24 8.85 2cknA12 VAL 105 HA -0.04 0.23 1.13 -0.75 4.13 4.70 2cknA12 VAL 105 HB -0.26 -0.06 0.04 -0.04 2.12 1.80 2cknA12 VAL 105 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 2cknA12 VAL 105 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.57 2cknA12 ASN 106 H -0.05 0.57 0.34 -0.55 8.53 8.85 2cknA12 ASN 106 HA 0.01 0.31 1.24 -0.75 4.76 5.57 2cknA12 ASN 106 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 2cknA12 ASN 106 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.69 2cknA12 ASN 106 HD21 -0.05 -0.01 0.04 -0.04 7.03 6.97 2cknA12 ASN 106 HD22 -0.05 -0.02 -0.08 -0.04 7.74 7.55 2cknA12 VAL 107 H -0.01 0.28 -0.03 -0.55 8.24 7.93 2cknA12 VAL 107 HA -0.10 0.39 0.93 -0.75 4.13 4.60 2cknA12 VAL 107 HB -0.05 -0.08 -0.36 -0.04 2.12 1.60 2cknA12 VAL 107 HG13 0.00 0.02 -0.56 -0.04 0.97 0.39 2cknA12 VAL 107 HG23 -0.02 -0.01 -0.59 -0.04 0.95 0.29 2cknA12 SER 108 H -0.08 0.75 0.21 -0.55 8.46 8.79 2cknA12 SER 108 HA 0.01 0.14 0.42 -0.75 4.49 4.31 2cknA12 SER 108 HB2 -0.00 0.08 -0.17 -0.04 3.95 3.81 2cknA12 SER 108 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84