============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 -1.873 8.937 -17.416 -99.200 -91.000 TYR 27 0.840 -4.694 11.418 -6.026 -99.200 -91.000 PHE 34 1.000 -4.917 5.627 -2.212 -99.200 -91.000 HIS 46 0.900 -5.174 -23.800 -1.593 -99.200 -91.000 TYR 54 0.840 2.775 -7.397 8.597 -99.200 -91.000 PHE 61 1.000 9.752 -1.148 6.832 -99.200 -91.000 PHE 76 1.000 -4.635 5.939 -7.498 -99.200 -91.000 TYR 85 0.840 -14.693 10.120 -1.081 -99.200 -91.000 TRP 88 1.040 -9.824 5.257 -4.323 -99.200 -91.000 TRP6 88 1.020 -9.985 5.310 -6.671 -99.200 -91.000 TYR 91 0.840 0.561 -3.079 -6.133 -99.200 -91.000 TYR 93 0.840 6.863 3.612 -5.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rknA12 ALA 1 HA 0.01 -0.03 0.17 -0.75 4.34 3.73 1rknA12 ALA 1 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1rknA12 THR 2 H 0.01 0.23 0.09 -0.55 8.28 8.05 1rknA12 THR 2 HA 0.01 0.14 0.91 -0.75 4.39 4.70 1rknA12 THR 2 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 1rknA12 THR 2 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 1rknA12 SER 3 H 0.01 0.15 0.12 -0.55 8.46 8.19 1rknA12 SER 3 HA 0.01 0.12 0.71 -0.75 4.49 4.56 1rknA12 SER 3 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 1rknA12 SER 3 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 1rknA12 THR 4 H 0.01 0.16 0.16 -0.55 8.28 8.06 1rknA12 THR 4 HA 0.00 0.08 0.56 -0.75 4.39 4.28 1rknA12 THR 4 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1rknA12 THR 4 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1rknA12 LYS 5 H 0.01 0.14 0.13 -0.55 8.42 8.15 1rknA12 LYS 5 HA 0.02 0.11 0.66 -0.75 4.32 4.35 1rknA12 LYS 5 HB2 0.02 0.02 0.10 -0.04 1.87 1.98 1rknA12 LYS 5 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1rknA12 LYS 5 HG2 0.02 0.02 -0.00 -0.04 1.46 1.46 1rknA12 LYS 5 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1rknA12 LYS 5 HD2 0.05 -0.00 -0.13 -0.04 1.69 1.56 1rknA12 LYS 5 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1rknA12 LYS 5 HE2 0.08 0.04 -0.01 -0.04 2.99 3.06 1rknA12 LYS 5 HE3 0.10 -0.11 -0.02 -0.04 2.99 2.92 1rknA12 LYS 6 H 0.02 0.17 0.13 -0.55 8.42 8.19 1rknA12 LYS 6 HA 0.04 0.07 0.48 -0.75 4.32 4.15 1rknA12 LYS 6 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1rknA12 LYS 6 HB3 0.07 0.01 0.00 -0.04 1.79 1.83 1rknA12 LYS 6 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 1rknA12 LYS 6 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1rknA12 LYS 6 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 1rknA12 LYS 6 HD3 0.09 0.02 -0.06 -0.04 1.68 1.68 1rknA12 LYS 6 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1rknA12 LYS 6 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1rknA12 LEU 7 H 0.05 0.23 0.24 -0.55 8.37 8.34 1rknA12 LEU 7 HA 0.07 0.14 0.88 -0.75 4.35 4.69 1rknA12 LEU 7 HB2 0.08 -0.10 -0.04 -0.04 1.64 1.54 1rknA12 LEU 7 HB3 0.05 0.04 -0.26 -0.04 1.64 1.43 1rknA12 LEU 7 HG 0.04 0.01 0.10 -0.04 1.64 1.76 1rknA12 LEU 7 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1rknA12 LEU 7 HD23 0.03 0.08 -0.03 -0.04 0.89 0.93 1rknA12 HIS 8 H 0.16 0.17 0.12 -0.55 8.41 8.31 1rknA12 HIS 8 HA 0.02 0.20 0.88 -0.75 4.63 4.98 1rknA12 HIS 8 HB2 0.02 -0.04 0.08 -0.04 3.26 3.28 1rknA12 HIS 8 HB3 0.03 0.08 0.17 -0.04 3.20 3.44 1rknA12 HIS 8 HD2 0.01 -0.06 -0.46 -0.04 6.97 6.41 1rknA12 HIS 8 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1rknA12 LYS 9 H 0.12 -0.07 -0.11 -0.55 8.42 7.81 1rknA12 LYS 9 HA 0.12 0.04 0.38 -0.75 4.32 4.11 1rknA12 LYS 9 HB2 0.06 -0.03 -0.26 -0.04 1.87 1.59 1rknA12 LYS 9 HB3 0.05 0.22 0.07 -0.04 1.79 2.08 1rknA12 LYS 9 HG2 0.06 0.02 -0.09 -0.04 1.46 1.41 1rknA12 LYS 9 HG3 0.05 -0.11 -0.05 -0.04 1.46 1.31 1rknA12 LYS 9 HD2 0.10 0.03 -0.11 -0.04 1.69 1.67 1rknA12 LYS 9 HD3 0.17 -0.02 -0.13 -0.04 1.68 1.66 1rknA12 LYS 9 HE2 0.09 0.04 -0.15 -0.04 2.99 2.93 1rknA12 LYS 9 HE3 0.13 -0.02 -0.13 -0.04 2.99 2.93 1rknA12 GLU 10 H 0.07 0.19 0.17 -0.55 8.60 8.48 1rknA12 GLU 10 HA -0.03 0.23 0.66 -0.75 4.29 4.40 1rknA12 GLU 10 HB2 0.33 -0.05 -0.01 -0.04 2.09 2.32 1rknA12 GLU 10 HB3 -0.15 -0.03 -0.05 -0.04 1.99 1.71 1rknA12 GLU 10 HG2 0.27 0.13 -0.31 -0.04 2.34 2.38 1rknA12 GLU 10 HG3 0.63 -0.05 -0.09 -0.04 2.34 2.79 1rknA12 PRO 11 HA -0.15 0.11 0.80 -0.51 4.44 4.69 1rknA12 PRO 11 HB2 -0.09 0.06 0.07 -0.04 2.28 2.28 1rknA12 PRO 11 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.93 1rknA12 PRO 11 HG2 -0.11 0.04 0.20 -0.04 2.03 2.11 1rknA12 PRO 11 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 1rknA12 PRO 11 HD2 -0.16 0.12 0.18 -0.04 3.68 3.78 1rknA12 PRO 11 HD3 -0.06 0.17 0.10 -0.04 3.65 3.82 1rknA12 ALA 12 H -0.24 0.28 0.33 -0.55 8.40 8.23 1rknA12 ALA 12 HA -0.20 0.20 1.00 -0.75 4.34 4.58 1rknA12 ALA 12 HB3 -0.27 -0.06 -0.25 -0.04 1.41 0.80 1rknA12 THR 13 H -0.10 0.52 0.24 -0.55 8.28 8.39 1rknA12 THR 13 HA -0.08 0.17 0.73 -0.75 4.39 4.46 1rknA12 THR 13 HB -0.04 -0.09 0.22 -0.04 4.32 4.36 1rknA12 THR 13 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.04 1rknA12 LEU 14 H -0.08 0.27 0.16 -0.55 8.37 8.18 1rknA12 LEU 14 HA -0.04 0.13 0.69 -0.75 4.35 4.37 1rknA12 LEU 14 HB2 -0.10 -0.04 0.04 -0.04 1.64 1.50 1rknA12 LEU 14 HB3 -0.06 0.05 0.11 -0.04 1.64 1.70 1rknA12 LEU 14 HG -0.03 -0.04 -0.21 -0.04 1.64 1.32 1rknA12 LEU 14 HD13 -0.00 0.04 -0.35 -0.04 0.93 0.57 1rknA12 LEU 14 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 1rknA12 ILE 15 H -0.01 0.17 0.12 -0.55 8.25 7.98 1rknA12 ILE 15 HA -0.01 0.16 0.48 -0.75 4.18 4.05 1rknA12 ILE 15 HB -0.00 0.02 -0.01 -0.04 1.89 1.86 1rknA12 ILE 15 HG12 0.01 0.00 -0.04 -0.04 1.49 1.43 1rknA12 ILE 15 HG13 0.01 -0.05 0.12 -0.04 1.21 1.25 1rknA12 ILE 15 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 1rknA12 ILE 15 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1rknA12 LYS 16 H 0.01 0.17 0.11 -0.55 8.42 8.16 1rknA12 LYS 16 HA 0.00 0.06 0.33 -0.75 4.32 3.96 1rknA12 LYS 16 HB2 0.01 -0.04 0.21 -0.04 1.87 2.00 1rknA12 LYS 16 HB3 0.00 0.28 -0.21 -0.04 1.79 1.82 1rknA12 LYS 16 HG2 0.01 0.00 -0.18 -0.04 1.46 1.24 1rknA12 LYS 16 HG3 0.01 -0.13 -0.36 -0.04 1.46 0.94 1rknA12 LYS 16 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 1rknA12 LYS 16 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1rknA12 LYS 16 HE2 0.01 -0.19 -0.46 -0.04 2.99 2.32 1rknA12 LYS 16 HE3 0.01 0.12 0.02 -0.04 2.99 3.09 1rknA12 ALA 17 H 0.01 0.18 0.21 -0.55 8.40 8.26 1rknA12 ALA 17 HA 0.02 0.09 0.89 -0.75 4.34 4.59 1rknA12 ALA 17 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.35 1rknA12 ILE 18 H 0.02 0.51 0.25 -0.55 8.25 8.47 1rknA12 ILE 18 HA 0.00 0.20 0.81 -0.75 4.18 4.44 1rknA12 ILE 18 HB 0.01 -0.03 0.25 -0.04 1.89 2.08 1rknA12 ILE 18 HG12 0.02 0.02 -0.09 -0.04 1.49 1.39 1rknA12 ILE 18 HG13 0.02 -0.13 -0.13 -0.04 1.21 0.93 1rknA12 ILE 18 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 1rknA12 ILE 18 HD13 0.03 -0.02 -0.30 -0.04 0.88 0.56 1rknA12 ASP 19 H -0.01 0.27 0.11 -0.55 8.40 8.23 1rknA12 ASP 19 HA -0.04 0.28 0.89 -0.75 4.63 5.01 1rknA12 ASP 19 HB2 -0.02 -0.10 0.20 -0.04 2.71 2.74 1rknA12 ASP 19 HB3 -0.03 0.07 0.19 -0.04 2.70 2.89 1rknA12 GLY 20 H -0.05 0.19 -0.49 -0.55 8.43 7.54 1rknA12 GLY 20 HA2 -0.09 -0.04 0.25 -0.51 4.01 3.62 1rknA12 GLY 20 HA3 -0.15 0.21 0.52 -0.51 4.01 4.09 1rknA12 ASP 21 H -0.02 0.42 -0.52 -0.55 8.40 7.74 1rknA12 ASP 21 HA 0.02 0.15 0.72 -0.75 4.63 4.77 1rknA12 ASP 21 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 1rknA12 ASP 21 HB3 0.01 -0.05 -0.06 -0.04 2.70 2.56 1rknA12 THR 22 H 0.01 0.07 -0.01 -0.55 8.28 7.80 1rknA12 THR 22 HA 0.05 0.21 0.41 -0.75 4.39 4.30 1rknA12 THR 22 HB 0.01 -0.16 0.19 -0.04 4.32 4.32 1rknA12 THR 22 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1rknA12 VAL 23 H 0.10 0.96 0.55 -0.55 8.24 9.30 1rknA12 VAL 23 HA 0.05 -0.00 1.05 -0.75 4.13 4.47 1rknA12 VAL 23 HB 0.04 0.13 0.04 -0.04 2.12 2.29 1rknA12 VAL 23 HG13 0.04 -0.00 -0.28 -0.04 0.97 0.69 1rknA12 VAL 23 HG23 0.09 -0.02 -0.03 -0.04 0.95 0.95 1rknA12 LYS 24 H 0.05 0.58 0.32 -0.55 8.42 8.82 1rknA12 LYS 24 HA 0.13 0.16 0.74 -0.75 4.32 4.60 1rknA12 LYS 24 HB2 0.05 0.03 -0.03 -0.04 1.87 1.88 1rknA12 LYS 24 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 1rknA12 LYS 24 HG2 0.03 0.03 -0.09 -0.04 1.46 1.38 1rknA12 LYS 24 HG3 0.04 -0.09 -0.33 -0.04 1.46 1.04 1rknA12 LYS 24 HD2 0.07 -0.06 -0.37 -0.04 1.69 1.29 1rknA12 LYS 24 HD3 0.09 0.00 -0.27 -0.04 1.68 1.46 1rknA12 LYS 24 HE2 0.03 0.37 -0.09 -0.04 2.99 3.26 1rknA12 LYS 24 HE3 0.03 -0.06 -0.10 -0.04 2.99 2.82 1rknA12 LEU 25 H 0.18 0.43 -0.00 -0.55 8.37 8.43 1rknA12 LEU 25 HA -0.02 0.12 0.64 -0.75 4.35 4.32 1rknA12 LEU 25 HB2 0.08 0.20 -0.03 -0.04 1.64 1.84 1rknA12 LEU 25 HB3 -0.23 -0.04 -0.27 -0.04 1.64 1.06 1rknA12 LEU 25 HG -0.12 0.13 -0.23 -0.04 1.64 1.37 1rknA12 LEU 25 HD13 -0.52 -0.02 -0.24 -0.04 0.93 0.11 1rknA12 LEU 25 HD23 -0.37 -0.02 -0.24 -0.04 0.89 0.22 1rknA12 MET 26 H -0.02 1.04 0.13 -0.55 8.47 9.08 1rknA12 MET 26 HA 0.04 0.01 0.42 -0.75 4.52 4.24 1rknA12 MET 26 HB2 -0.02 0.25 0.29 -0.04 2.15 2.63 1rknA12 MET 26 HB3 -0.02 -0.09 0.10 -0.04 2.03 1.98 1rknA12 MET 26 HG2 0.00 0.00 -0.06 -0.04 2.63 2.53 1rknA12 MET 26 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.50 1rknA12 MET 26 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 1rknA12 TYR 27 H 0.13 0.36 -0.11 -0.55 8.29 8.12 1rknA12 TYR 27 HA -0.09 0.07 0.73 -0.75 4.56 4.51 1rknA12 TYR 27 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.99 1rknA12 TYR 27 HB3 -0.04 0.38 0.36 -0.04 2.98 3.63 1rknA12 TYR 27 HD2 -0.20 -0.02 -0.24 -0.04 7.15 6.65 1rknA12 TYR 27 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 1rknA12 LYS 28 H -0.20 0.27 0.13 -0.55 8.42 8.07 1rknA12 LYS 28 HA -0.06 0.06 0.33 -0.75 4.32 3.89 1rknA12 LYS 28 HB2 -0.12 -0.03 -0.11 -0.04 1.87 1.57 1rknA12 LYS 28 HB3 0.10 0.06 0.22 -0.04 1.79 2.13 1rknA12 LYS 28 HG2 -0.09 0.02 0.09 -0.04 1.46 1.44 1rknA12 LYS 28 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 1rknA12 LYS 28 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1rknA12 LYS 28 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1rknA12 LYS 28 HE2 -0.04 0.01 0.04 -0.04 2.99 2.95 1rknA12 LYS 28 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 1rknA12 GLY 29 H 0.00 0.06 -0.40 -0.55 8.43 7.55 1rknA12 GLY 29 HA2 0.01 -0.02 0.26 -0.51 4.01 3.74 1rknA12 GLY 29 HA3 0.02 0.17 0.60 -0.51 4.01 4.29 1rknA12 GLN 30 H 0.10 0.78 -0.64 -0.55 8.47 8.16 1rknA12 GLN 30 HA 0.01 0.20 0.93 -0.75 4.36 4.75 1rknA12 GLN 30 HB2 0.03 -0.07 0.16 -0.04 2.15 2.23 1rknA12 GLN 30 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 1rknA12 GLN 30 HG2 0.04 -0.06 -0.03 -0.04 2.40 2.31 1rknA12 GLN 30 HG3 0.06 -0.05 -0.28 -0.04 2.39 2.08 1rknA12 GLN 30 HE21 -0.06 -0.07 0.05 -0.04 6.97 6.85 1rknA12 GLN 30 HE22 0.02 -0.10 -0.02 -0.04 7.69 7.56 1rknA12 PRO 31 HA 0.09 0.19 0.81 -0.51 4.44 5.02 1rknA12 PRO 31 HB2 0.03 0.01 0.05 -0.04 2.28 2.34 1rknA12 PRO 31 HB3 0.04 -0.05 -0.22 -0.04 2.02 1.75 1rknA12 PRO 31 HG2 0.00 0.06 0.02 -0.04 2.03 2.08 1rknA12 PRO 31 HG3 0.01 -0.03 -0.05 -0.04 2.03 1.92 1rknA12 PRO 31 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 1rknA12 PRO 31 HD3 0.01 0.37 -0.07 -0.04 3.65 3.92 1rknA12 MET 32 H 0.17 0.32 0.45 -0.55 8.47 8.87 1rknA12 MET 32 HA 0.07 0.13 0.80 -0.75 4.52 4.76 1rknA12 MET 32 HB2 -0.24 -0.02 0.10 -0.04 2.15 1.95 1rknA12 MET 32 HB3 -0.15 -0.02 0.10 -0.04 2.03 1.91 1rknA12 MET 32 HG2 0.04 -0.02 -0.21 -0.04 2.63 2.39 1rknA12 MET 32 HG3 -0.19 0.08 0.08 -0.04 2.56 2.48 1rknA12 MET 32 HE3 -0.22 0.00 0.01 -0.04 2.10 1.85 1rknA12 THR 33 H 0.03 0.30 0.17 -0.55 8.28 8.23 1rknA12 THR 33 HA 0.15 0.18 0.77 -0.75 4.39 4.73 1rknA12 THR 33 HB 0.02 0.06 -0.02 -0.04 4.32 4.34 1rknA12 THR 33 HG23 0.06 -0.06 -0.06 -0.04 1.22 1.12 1rknA12 PHE 34 H 0.20 0.77 0.45 -0.55 8.34 9.21 1rknA12 PHE 34 HA 0.15 0.04 0.92 -0.75 4.62 4.98 1rknA12 PHE 34 HB2 0.01 -0.02 -0.05 -0.04 3.15 3.04 1rknA12 PHE 34 HB3 0.04 -0.09 -0.21 -0.04 3.06 2.76 1rknA12 PHE 34 HD2 0.04 0.18 -0.30 -0.04 7.28 7.16 1rknA12 PHE 34 HE2 -0.59 0.05 -0.01 -0.04 7.38 6.80 1rknA12 PHE 34 HZ -0.68 -0.00 -0.05 -0.04 7.32 6.55 1rknA12 ARG 35 H 0.14 1.09 0.22 -0.55 8.46 9.35 1rknA12 ARG 35 HA 0.06 0.34 0.61 -0.75 4.34 4.60 1rknA12 ARG 35 HB2 0.03 -0.05 -0.26 -0.04 1.90 1.58 1rknA12 ARG 35 HB3 0.02 0.03 -0.08 -0.04 1.80 1.74 1rknA12 ARG 35 HG2 0.01 0.02 -0.35 -0.04 1.67 1.31 1rknA12 ARG 35 HG3 0.01 -0.06 -0.14 -0.04 1.67 1.44 1rknA12 ARG 35 HD2 -0.00 0.03 -0.14 -0.04 3.22 3.07 1rknA12 ARG 35 HD3 -0.01 0.01 -0.12 -0.04 3.22 3.07 1rknA12 LEU 36 H 0.01 0.24 -0.08 -0.55 8.37 8.00 1rknA12 LEU 36 HA -0.04 0.05 0.33 -0.75 4.35 3.93 1rknA12 LEU 36 HB2 0.01 -0.05 -0.26 -0.04 1.64 1.29 1rknA12 LEU 36 HB3 -0.32 0.35 0.20 -0.04 1.64 1.83 1rknA12 LEU 36 HG -0.06 -0.04 0.08 -0.04 1.64 1.58 1rknA12 LEU 36 HD13 0.04 -0.02 0.15 -0.04 0.93 1.05 1rknA12 LEU 36 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 1rknA12 LEU 37 H -0.21 0.21 -0.04 -0.55 8.37 7.78 1rknA12 LEU 37 HA -0.15 -0.06 0.37 -0.75 4.35 3.77 1rknA12 LEU 37 HB2 -0.00 0.09 -0.17 -0.04 1.64 1.51 1rknA12 LEU 37 HB3 0.03 -0.01 0.09 -0.04 1.64 1.72 1rknA12 LEU 37 HG 0.00 -0.10 -0.06 -0.04 1.64 1.45 1rknA12 LEU 37 HD13 0.05 0.03 0.03 -0.04 0.93 1.00 1rknA12 LEU 37 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1rknA12 LEU 38 H -0.01 0.27 0.37 -0.55 8.37 8.45 1rknA12 LEU 38 HA 0.07 0.17 0.88 -0.75 4.35 4.71 1rknA12 LEU 38 HB2 0.08 -0.12 -0.13 -0.04 1.64 1.42 1rknA12 LEU 38 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1rknA12 LEU 38 HG 0.12 0.08 -0.00 -0.04 1.64 1.79 1rknA12 LEU 38 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.78 1rknA12 LEU 38 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 1rknA12 VAL 39 H 0.05 0.16 -0.01 -0.55 8.24 7.89 1rknA12 VAL 39 HA 0.03 -0.12 0.53 -0.75 4.13 3.81 1rknA12 VAL 39 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1rknA12 VAL 39 HG13 0.10 0.00 0.11 -0.04 0.97 1.13 1rknA12 VAL 39 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 1rknA12 ASP 40 H 0.04 -0.03 0.25 -0.55 8.40 8.12 1rknA12 ASP 40 HA 0.04 0.24 0.70 -0.75 4.63 4.85 1rknA12 ASP 40 HB2 0.05 0.01 -0.09 -0.04 2.71 2.64 1rknA12 ASP 40 HB3 0.03 -0.03 -0.06 -0.04 2.70 2.60 1rknA12 THR 41 H 0.03 0.17 -0.03 -0.55 8.28 7.90 1rknA12 THR 41 HA 0.04 0.23 0.67 -0.75 4.39 4.57 1rknA12 THR 41 HB 0.04 0.02 -0.23 -0.04 4.32 4.11 1rknA12 THR 41 HG23 0.02 -0.03 0.01 -0.04 1.22 1.19 1rknA12 PRO 42 HA 0.05 -0.11 0.49 -0.51 4.44 4.36 1rknA12 PRO 42 HB2 0.03 0.02 0.16 -0.04 2.28 2.45 1rknA12 PRO 42 HB3 0.06 -0.13 0.13 -0.04 2.02 2.04 1rknA12 PRO 42 HG2 0.03 0.03 0.05 -0.04 2.03 2.11 1rknA12 PRO 42 HG3 0.05 -0.03 -0.04 -0.04 2.03 1.98 1rknA12 PRO 42 HD2 0.03 0.01 0.15 -0.04 3.68 3.83 1rknA12 PRO 42 HD3 0.04 0.42 -0.08 -0.04 3.65 3.98 1rknA12 GLU 43 H 0.02 0.14 0.24 -0.55 8.60 8.45 1rknA12 GLU 43 HA 0.01 0.00 0.43 -0.75 4.29 3.97 1rknA12 GLU 43 HB2 0.02 0.01 -0.44 -0.04 2.09 1.64 1rknA12 GLU 43 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1rknA12 GLU 43 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1rknA12 GLU 43 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1rknA12 THR 44 H 0.02 0.75 -0.39 -0.55 8.28 8.11 1rknA12 THR 44 HA 0.00 0.05 0.47 -0.75 4.39 4.16 1rknA12 THR 44 HB 0.04 0.05 -0.15 -0.04 4.32 4.23 1rknA12 THR 44 HG23 0.04 -0.07 0.06 -0.04 1.22 1.21 1rknA12 LYS 45 H -0.02 -0.03 0.16 -0.55 8.42 7.98 1rknA12 LYS 45 HA -0.00 0.24 0.86 -0.75 4.32 4.66 1rknA12 LYS 45 HB2 -0.05 0.03 -0.04 -0.04 1.87 1.77 1rknA12 LYS 45 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.60 1rknA12 LYS 45 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 1rknA12 LYS 45 HG3 -0.02 0.02 0.12 -0.04 1.46 1.55 1rknA12 LYS 45 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1rknA12 LYS 45 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 1rknA12 LYS 45 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 1rknA12 LYS 45 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1rknA12 HIS 46 H 0.04 -0.16 0.08 -0.55 8.41 7.82 1rknA12 HIS 46 HA 0.01 0.12 0.43 -0.75 4.63 4.43 1rknA12 HIS 46 HB2 0.01 -0.10 0.08 -0.04 3.26 3.21 1rknA12 HIS 46 HB3 0.01 0.11 -0.02 -0.04 3.20 3.25 1rknA12 HIS 46 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1rknA12 HIS 46 HE1 0.00 0.00 0.00 -0.04 7.75 7.72 1rknA12 PRO 47 HA 0.05 0.06 0.31 -0.51 4.44 4.35 1rknA12 PRO 47 HB2 -0.01 -0.01 0.19 -0.04 2.28 2.41 1rknA12 PRO 47 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 1rknA12 PRO 47 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 1rknA12 PRO 47 HG3 0.03 0.05 0.09 -0.04 2.03 2.17 1rknA12 PRO 47 HD2 -0.10 0.06 0.16 -0.04 3.68 3.76 1rknA12 PRO 47 HD3 0.24 0.13 0.19 -0.04 3.65 4.16 1rknA12 LYS 48 H 0.05 0.21 0.22 -0.55 8.42 8.34 1rknA12 LYS 48 HA 0.03 0.13 0.86 -0.75 4.32 4.58 1rknA12 LYS 48 HB2 0.05 0.16 -0.11 -0.04 1.87 1.92 1rknA12 LYS 48 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 1rknA12 LYS 48 HG2 0.04 0.01 -0.18 -0.04 1.46 1.29 1rknA12 LYS 48 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.35 1rknA12 LYS 48 HD2 0.02 0.10 0.13 -0.04 1.69 1.91 1rknA12 LYS 48 HD3 0.02 -0.07 0.21 -0.04 1.68 1.80 1rknA12 LYS 48 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 1rknA12 LYS 48 HE3 0.02 -0.01 0.06 -0.04 2.99 3.01 1rknA12 LYS 49 H 0.02 0.17 0.22 -0.55 8.42 8.28 1rknA12 LYS 49 HA 0.03 0.14 0.93 -0.75 4.32 4.66 1rknA12 LYS 49 HB2 0.02 -0.02 -0.07 -0.04 1.87 1.75 1rknA12 LYS 49 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.70 1rknA12 LYS 49 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1rknA12 LYS 49 HG3 0.03 0.10 0.06 -0.04 1.46 1.61 1rknA12 LYS 49 HD2 0.02 0.03 -0.11 -0.04 1.69 1.59 1rknA12 LYS 49 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1rknA12 LYS 49 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1rknA12 LYS 49 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1rknA12 GLY 50 H 0.03 -0.04 0.20 -0.55 8.43 8.07 1rknA12 GLY 50 HA2 0.03 -0.07 0.46 -0.51 4.01 3.92 1rknA12 GLY 50 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 1rknA12 VAL 51 H 0.08 0.05 0.11 -0.55 8.24 7.93 1rknA12 VAL 51 HA 0.08 0.05 0.22 -0.75 4.13 3.73 1rknA12 VAL 51 HB 0.29 0.03 0.04 -0.04 2.12 2.45 1rknA12 VAL 51 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 1rknA12 VAL 51 HG23 0.25 0.01 0.04 -0.04 0.95 1.21 1rknA12 GLU 52 H 0.13 0.02 0.11 -0.55 8.60 8.32 1rknA12 GLU 52 HA 0.05 0.14 0.37 -0.75 4.29 4.10 1rknA12 GLU 52 HB2 0.09 0.04 -0.00 -0.04 2.09 2.17 1rknA12 GLU 52 HB3 0.07 0.04 0.10 -0.04 1.99 2.15 1rknA12 GLU 52 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 1rknA12 GLU 52 HG3 0.22 -0.08 0.03 -0.04 2.34 2.46 1rknA12 LYS 53 H 0.01 0.17 0.10 -0.55 8.42 8.15 1rknA12 LYS 53 HA -0.28 0.06 0.67 -0.75 4.32 4.02 1rknA12 LYS 53 HB2 -0.04 0.02 0.17 -0.04 1.87 1.98 1rknA12 LYS 53 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 1rknA12 LYS 53 HG2 -0.14 0.02 -0.06 -0.04 1.46 1.24 1rknA12 LYS 53 HG3 -0.06 0.04 0.02 -0.04 1.46 1.42 1rknA12 LYS 53 HD2 -0.05 0.05 -0.03 -0.04 1.69 1.62 1rknA12 LYS 53 HD3 -0.11 -0.09 -0.14 -0.04 1.68 1.30 1rknA12 LYS 53 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.86 1rknA12 LYS 53 HE3 -0.08 -0.12 -0.04 -0.04 2.99 2.71 1rknA12 TYR 54 H -0.92 0.20 0.13 -0.55 8.29 7.14 1rknA12 TYR 54 HA 0.00 0.25 0.75 -0.75 4.56 4.80 1rknA12 TYR 54 HB2 -0.01 0.00 0.02 -0.04 3.06 3.03 1rknA12 TYR 54 HB3 -0.01 0.09 0.01 -0.04 2.98 3.03 1rknA12 TYR 54 HD2 -0.01 -0.19 -0.14 -0.04 7.15 6.77 1rknA12 TYR 54 HE2 -0.00 -0.01 -0.32 -0.04 6.85 6.48 1rknA12 GLY 55 H -0.36 -0.00 0.06 -0.55 8.43 7.58 1rknA12 GLY 55 HA2 -0.06 -0.00 0.38 -0.51 4.01 3.82 1rknA12 GLY 55 HA3 0.01 0.38 0.82 -0.51 4.01 4.71 1rknA12 PRO 56 HA 0.10 0.08 0.36 -0.51 4.44 4.47 1rknA12 PRO 56 HB2 0.08 0.16 -0.09 -0.04 2.28 2.38 1rknA12 PRO 56 HB3 0.07 0.01 -0.11 -0.04 2.02 1.96 1rknA12 PRO 56 HG2 0.06 0.18 0.13 -0.04 2.03 2.35 1rknA12 PRO 56 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 1rknA12 PRO 56 HD2 0.15 0.13 -0.29 -0.04 3.68 3.63 1rknA12 PRO 56 HD3 0.06 0.22 0.30 -0.04 3.65 4.20 1rknA12 GLU 57 H 0.28 0.25 -0.11 -0.55 8.60 8.47 1rknA12 GLU 57 HA 0.08 0.17 0.59 -0.75 4.29 4.39 1rknA12 GLU 57 HB2 -0.16 -0.10 0.19 -0.04 2.09 1.97 1rknA12 GLU 57 HB3 0.03 -0.00 0.10 -0.04 1.99 2.07 1rknA12 GLU 57 HG2 -0.38 0.01 0.19 -0.04 2.34 2.13 1rknA12 GLU 57 HG3 -0.37 0.20 0.17 -0.04 2.34 2.29 1rknA12 ALA 58 H 0.18 0.01 -0.51 -0.55 8.40 7.53 1rknA12 ALA 58 HA 0.11 0.26 0.75 -0.75 4.34 4.70 1rknA12 ALA 58 HB3 -0.41 -0.04 0.10 -0.04 1.41 1.02 1rknA12 SER 59 H 0.00 0.43 0.23 -0.55 8.46 8.57 1rknA12 SER 59 HA 0.03 0.06 0.77 -0.75 4.49 4.59 1rknA12 SER 59 HB2 -0.01 0.01 0.02 -0.04 3.95 3.92 1rknA12 SER 59 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1rknA12 ALA 60 H 0.07 0.40 0.15 -0.55 8.40 8.48 1rknA12 ALA 60 HA 0.06 0.09 0.44 -0.75 4.34 4.17 1rknA12 ALA 60 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1rknA12 PHE 61 H 0.24 -0.01 -0.46 -0.55 8.34 7.56 1rknA12 PHE 61 HA 0.03 0.14 0.69 -0.75 4.62 4.74 1rknA12 PHE 61 HB2 0.07 0.03 0.27 -0.04 3.15 3.48 1rknA12 PHE 61 HB3 0.07 0.23 0.05 -0.04 3.06 3.38 1rknA12 PHE 61 HD2 0.04 0.05 0.01 -0.04 7.28 7.35 1rknA12 PHE 61 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.36 1rknA12 PHE 61 HZ 0.02 0.01 -0.03 -0.04 7.32 7.29 1rknA12 THR 62 H 0.20 0.20 -0.35 -0.55 8.28 7.78 1rknA12 THR 62 HA 0.06 -0.00 0.33 -0.75 4.39 4.02 1rknA12 THR 62 HB 0.06 0.12 0.28 -0.04 4.32 4.74 1rknA12 THR 62 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 1rknA12 LYS 63 H 0.03 0.27 -0.05 -0.55 8.42 8.11 1rknA12 LYS 63 HA -0.01 0.08 0.22 -0.75 4.32 3.86 1rknA12 LYS 63 HB2 0.01 -0.36 0.28 -0.04 1.87 1.76 1rknA12 LYS 63 HB3 0.01 0.20 0.12 -0.04 1.79 2.08 1rknA12 LYS 63 HG2 -0.01 0.31 0.23 -0.04 1.46 1.95 1rknA12 LYS 63 HG3 0.00 -0.07 0.14 -0.04 1.46 1.49 1rknA12 LYS 63 HD2 0.00 -0.02 -0.12 -0.04 1.69 1.51 1rknA12 LYS 63 HD3 -0.01 -0.01 -0.44 -0.04 1.68 1.18 1rknA12 LYS 63 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1rknA12 LYS 63 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1rknA12 LYS 64 H -0.02 0.09 -0.77 -0.55 8.42 7.16 1rknA12 LYS 64 HA -0.04 0.07 0.52 -0.75 4.32 4.11 1rknA12 LYS 64 HB2 -0.02 0.11 0.17 -0.04 1.87 2.08 1rknA12 LYS 64 HB3 -0.12 0.04 0.26 -0.04 1.79 1.92 1rknA12 LYS 64 HG2 -0.06 -0.07 0.02 -0.04 1.46 1.32 1rknA12 LYS 64 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 1rknA12 LYS 64 HD2 -0.25 0.06 -0.25 -0.04 1.69 1.21 1rknA12 LYS 64 HD3 -0.10 -0.06 -0.15 -0.04 1.68 1.33 1rknA12 LYS 64 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1rknA12 LYS 64 HE3 -0.03 0.06 0.01 -0.04 2.99 3.00 1rknA12 MET 65 H -0.23 0.97 0.13 -0.55 8.47 8.80 1rknA12 MET 65 HA -0.21 -0.01 0.40 -0.75 4.52 3.94 1rknA12 MET 65 HB2 -0.34 0.26 0.18 -0.04 2.15 2.21 1rknA12 MET 65 HB3 -0.13 -0.08 -0.01 -0.04 2.03 1.77 1rknA12 MET 65 HG2 -0.26 -0.01 0.13 -0.04 2.63 2.45 1rknA12 MET 65 HG3 -0.88 -0.01 0.06 -0.04 2.56 1.70 1rknA12 MET 65 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.07 1rknA12 VAL 66 H -0.07 0.32 -0.69 -0.55 8.24 7.25 1rknA12 VAL 66 HA -0.05 0.09 0.78 -0.75 4.13 4.21 1rknA12 VAL 66 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 1rknA12 VAL 66 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 1rknA12 VAL 66 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1rknA12 GLU 67 H -0.05 0.32 -0.17 -0.55 8.60 8.15 1rknA12 GLU 67 HA -0.03 0.11 0.68 -0.75 4.29 4.29 1rknA12 GLU 67 HB2 -0.03 0.11 0.39 -0.04 2.09 2.51 1rknA12 GLU 67 HB3 -0.03 -0.10 0.03 -0.04 1.99 1.85 1rknA12 GLU 67 HG2 -0.02 0.03 0.10 -0.04 2.34 2.41 1rknA12 GLU 67 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 1rknA12 ASN 68 H -0.05 0.28 -0.05 -0.55 8.53 8.16 1rknA12 ASN 68 HA -0.03 0.17 0.81 -0.75 4.76 4.96 1rknA12 ASN 68 HB2 -0.03 -0.05 0.04 -0.04 2.88 2.80 1rknA12 ASN 68 HB3 -0.04 -0.01 0.00 -0.04 2.79 2.70 1rknA12 ASN 68 HD21 -0.06 -0.04 -0.07 -0.04 7.03 6.82 1rknA12 ASN 68 HD22 -0.11 -0.06 -0.11 -0.04 7.74 7.42 1rknA12 ALA 69 H -0.04 0.13 -0.15 -0.55 8.40 7.79 1rknA12 ALA 69 HA -0.02 0.09 0.76 -0.75 4.34 4.42 1rknA12 ALA 69 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1rknA12 LYS 70 H -0.01 0.16 0.10 -0.55 8.42 8.12 1rknA12 LYS 70 HA -0.02 0.26 0.66 -0.75 4.32 4.46 1rknA12 LYS 70 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 1rknA12 LYS 70 HB3 -0.02 -0.02 0.21 -0.04 1.79 1.92 1rknA12 LYS 70 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.41 1rknA12 LYS 70 HG3 -0.02 0.08 -0.13 -0.04 1.46 1.34 1rknA12 LYS 70 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1rknA12 LYS 70 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 1rknA12 LYS 70 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1rknA12 LYS 70 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1rknA12 LYS 71 H -0.01 0.17 -0.64 -0.55 8.42 7.38 1rknA12 LYS 71 HA -0.01 0.18 0.81 -0.75 4.32 4.55 1rknA12 LYS 71 HB2 0.06 -0.07 0.07 -0.04 1.87 1.89 1rknA12 LYS 71 HB3 0.02 0.12 -0.02 -0.04 1.79 1.87 1rknA12 LYS 71 HG2 0.01 -0.09 -0.00 -0.04 1.46 1.33 1rknA12 LYS 71 HG3 0.03 -0.21 0.20 -0.04 1.46 1.45 1rknA12 LYS 71 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1rknA12 LYS 71 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1rknA12 LYS 71 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1rknA12 LYS 71 HE3 0.00 0.01 -0.21 -0.04 2.99 2.75 1rknA12 ILE 72 H -0.05 0.23 -0.03 -0.55 8.25 7.85 1rknA12 ILE 72 HA -0.07 0.47 1.11 -0.75 4.18 4.93 1rknA12 ILE 72 HB -0.11 0.22 0.30 -0.04 1.89 2.26 1rknA12 ILE 72 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 1rknA12 ILE 72 HG13 -0.04 -0.01 -0.61 -0.04 1.21 0.51 1rknA12 ILE 72 HG23 -0.15 -0.05 -0.06 -0.04 0.93 0.63 1rknA12 ILE 72 HD13 -0.05 0.04 0.04 -0.04 0.88 0.86 1rknA12 GLU 73 H -0.24 0.27 0.13 -0.55 8.60 8.22 1rknA12 GLU 73 HA -0.19 0.15 0.89 -0.75 4.29 4.39 1rknA12 GLU 73 HB2 0.17 -0.01 0.03 -0.04 2.09 2.25 1rknA12 GLU 73 HB3 -0.00 0.00 -0.14 -0.04 1.99 1.81 1rknA12 GLU 73 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.18 1rknA12 GLU 73 HG3 -0.04 0.01 -0.10 -0.04 2.34 2.17 1rknA12 VAL 74 H -0.18 0.56 0.24 -0.55 8.24 8.32 1rknA12 VAL 74 HA -0.25 0.11 0.88 -0.75 4.13 4.11 1rknA12 VAL 74 HB -0.36 0.05 -0.03 -0.04 2.12 1.74 1rknA12 VAL 74 HG13 -0.26 0.01 0.18 -0.04 0.97 0.86 1rknA12 VAL 74 HG23 -0.12 -0.04 -0.04 -0.04 0.95 0.71 1rknA12 GLU 75 H 0.12 0.16 -0.04 -0.55 8.60 8.30 1rknA12 GLU 75 HA 0.16 0.14 0.62 -0.75 4.29 4.47 1rknA12 GLU 75 HB2 0.21 0.05 0.05 -0.04 2.09 2.36 1rknA12 GLU 75 HB3 0.09 0.01 0.15 -0.04 1.99 2.19 1rknA12 GLU 75 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1rknA12 GLU 75 HG3 0.09 -0.01 0.02 -0.04 2.34 2.39 1rknA12 PHE 76 H 0.46 0.28 -0.70 -0.55 8.34 7.83 1rknA12 PHE 76 HA 0.25 0.08 0.58 -0.75 4.62 4.78 1rknA12 PHE 76 HB2 0.36 0.23 -0.09 -0.04 3.15 3.61 1rknA12 PHE 76 HB3 0.16 -0.19 -0.01 -0.04 3.06 2.98 1rknA12 PHE 76 HD2 0.36 -0.05 -0.01 -0.04 7.28 7.54 1rknA12 PHE 76 HE2 -0.38 -0.03 -0.07 -0.04 7.38 6.86 1rknA12 PHE 76 HZ -0.35 0.00 -0.07 -0.04 7.32 6.87 1rknA12 ASP 77 H 0.11 0.06 0.07 -0.55 8.40 8.10 1rknA12 ASP 77 HA -0.14 0.14 0.47 -0.75 4.63 4.35 1rknA12 ASP 77 HB2 0.04 0.06 0.03 -0.04 2.71 2.80 1rknA12 ASP 77 HB3 0.04 -0.10 -0.05 -0.04 2.70 2.54 1rknA12 LYS 78 H -0.14 0.23 0.09 -0.55 8.42 8.05 1rknA12 LYS 78 HA -0.27 0.21 0.75 -0.75 4.32 4.26 1rknA12 LYS 78 HB2 -0.14 -0.02 0.13 -0.04 1.87 1.81 1rknA12 LYS 78 HB3 -0.08 0.04 0.23 -0.04 1.79 1.95 1rknA12 LYS 78 HG2 -0.18 0.04 -0.03 -0.04 1.46 1.25 1rknA12 LYS 78 HG3 -0.07 0.00 -0.01 -0.04 1.46 1.34 1rknA12 LYS 78 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 1rknA12 LYS 78 HD3 -0.05 -0.00 0.06 -0.04 1.68 1.65 1rknA12 LYS 78 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.96 1rknA12 LYS 78 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1rknA12 GLY 79 H 0.10 0.03 -0.58 -0.55 8.43 7.44 1rknA12 GLY 79 HA2 0.11 0.18 0.44 -0.51 4.01 4.23 1rknA12 GLY 79 HA3 0.03 0.05 0.31 -0.51 4.01 3.88 1rknA12 GLN 80 H 0.37 0.16 -0.01 -0.55 8.47 8.45 1rknA12 GLN 80 HA -0.06 0.10 0.61 -0.75 4.36 4.25 1rknA12 GLN 80 HB2 0.31 0.08 0.13 -0.04 2.15 2.64 1rknA12 GLN 80 HB3 -0.42 0.02 -0.09 -0.04 2.02 1.49 1rknA12 GLN 80 HG2 0.20 -0.05 0.03 -0.04 2.40 2.54 1rknA12 GLN 80 HG3 0.18 -0.12 0.08 -0.04 2.39 2.49 1rknA12 GLN 80 HE21 -0.02 0.08 0.05 -0.04 6.97 7.04 1rknA12 GLN 80 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.63 1rknA12 ARG 81 H -0.15 0.12 0.14 -0.55 8.46 8.02 1rknA12 ARG 81 HA -0.21 0.14 0.41 -0.75 4.34 3.92 1rknA12 ARG 81 HB2 -0.11 -0.05 0.21 -0.04 1.90 1.90 1rknA12 ARG 81 HB3 -0.14 0.01 0.21 -0.04 1.80 1.85 1rknA12 ARG 81 HG2 -0.11 0.06 0.04 -0.04 1.67 1.62 1rknA12 ARG 81 HG3 -0.08 0.01 0.06 -0.04 1.67 1.62 1rknA12 ARG 81 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.13 1rknA12 ARG 81 HD3 -0.07 0.02 0.01 -0.04 3.22 3.14 1rknA12 THR 82 H -0.60 0.64 0.33 -0.55 8.28 8.11 1rknA12 THR 82 HA -0.48 0.12 0.65 -0.75 4.39 3.93 1rknA12 THR 82 HB -0.74 -0.11 -0.13 -0.04 4.32 3.30 1rknA12 THR 82 HG23 -1.55 -0.03 0.01 -0.04 1.22 -0.39 1rknA12 ASP 83 H -0.29 0.06 0.14 -0.55 8.40 7.76 1rknA12 ASP 83 HA -0.15 0.24 0.69 -0.75 4.63 4.65 1rknA12 ASP 83 HB2 -0.13 -0.02 0.15 -0.04 2.71 2.67 1rknA12 ASP 83 HB3 -0.09 -0.06 0.02 -0.04 2.70 2.52 1rknA12 LYS 84 H -0.21 -0.10 0.03 -0.55 8.42 7.58 1rknA12 LYS 84 HA -0.37 0.19 0.42 -0.75 4.32 3.81 1rknA12 LYS 84 HB2 -0.04 -0.16 -0.14 -0.04 1.87 1.49 1rknA12 LYS 84 HB3 -0.00 0.04 -0.02 -0.04 1.79 1.76 1rknA12 LYS 84 HG2 -0.12 0.11 0.30 -0.04 1.46 1.70 1rknA12 LYS 84 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.36 1rknA12 LYS 84 HD2 0.16 -0.05 -0.01 -0.04 1.69 1.75 1rknA12 LYS 84 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 1rknA12 LYS 84 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1rknA12 LYS 84 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1rknA12 TYR 85 H -0.01 -0.23 0.25 -0.55 8.29 7.75 1rknA12 TYR 85 HA 0.16 0.17 0.49 -0.75 4.56 4.62 1rknA12 TYR 85 HB2 0.03 0.00 -0.08 -0.04 3.06 2.97 1rknA12 TYR 85 HB3 0.04 0.03 0.13 -0.04 2.98 3.14 1rknA12 TYR 85 HD2 0.04 -0.07 -0.08 -0.04 7.15 6.99 1rknA12 TYR 85 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1rknA12 GLY 86 H 0.04 -0.21 0.22 -0.55 8.43 7.93 1rknA12 GLY 86 HA2 0.04 0.09 0.37 -0.51 4.01 4.01 1rknA12 GLY 86 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1rknA12 ARG 87 H -0.02 -0.06 -0.61 -0.55 8.46 7.21 1rknA12 ARG 87 HA -0.03 0.16 0.13 -0.75 4.34 3.85 1rknA12 ARG 87 HB2 0.00 -0.10 -0.30 -0.04 1.90 1.47 1rknA12 ARG 87 HB3 0.01 0.20 0.27 -0.04 1.80 2.24 1rknA12 ARG 87 HG2 -0.00 -0.02 -0.24 -0.04 1.67 1.37 1rknA12 ARG 87 HG3 -0.03 -0.20 -0.85 -0.04 1.67 0.55 1rknA12 ARG 87 HD2 -0.05 0.09 -0.73 -0.04 3.22 2.49 1rknA12 ARG 87 HD3 -0.02 0.01 -0.24 -0.04 3.22 2.93 1rknA12 TRP 88 H -0.20 0.50 0.13 -0.55 7.97 7.85 1rknA12 TRP 88 HA -0.12 0.12 0.80 -0.75 4.62 4.67 1rknA12 TRP 88 HB2 -1.49 0.18 0.09 -0.04 3.23 1.97 1rknA12 TRP 88 HB3 0.04 0.04 0.09 -0.04 3.23 3.36 1rknA12 TRP 88 HD1 -0.37 -0.06 -0.33 -0.04 7.22 6.41 1rknA12 TRP 88 HE1 -0.20 0.09 -0.10 -0.04 10.20 9.95 1rknA12 TRP 88 HE3 0.36 -0.03 0.07 -0.04 7.59 7.95 1rknA12 TRP 88 HZ2 -0.09 0.05 -0.04 -0.04 7.44 7.32 1rknA12 TRP 88 HZ3 -0.03 -0.30 0.04 -0.04 7.13 6.80 1rknA12 TRP 88 HH2 -0.03 0.03 -0.07 -0.04 7.19 7.08 1rknA12 LEU 89 H 0.39 0.08 0.13 -0.55 8.37 8.43 1rknA12 LEU 89 HA 0.19 0.30 0.53 -0.75 4.35 4.62 1rknA12 LEU 89 HB2 0.18 0.06 0.15 -0.04 1.64 1.99 1rknA12 LEU 89 HB3 0.16 -0.00 0.13 -0.04 1.64 1.89 1rknA12 LEU 89 HG 0.23 0.02 0.03 -0.04 1.64 1.89 1rknA12 LEU 89 HD13 0.62 -0.04 0.01 -0.04 0.93 1.49 1rknA12 LEU 89 HD23 0.38 0.00 -0.22 -0.04 0.89 1.01 1rknA12 ALA 90 H 0.12 0.26 0.12 -0.55 8.40 8.36 1rknA12 ALA 90 HA 0.39 0.07 0.22 -0.75 4.34 4.26 1rknA12 ALA 90 HB3 0.15 0.01 -0.08 -0.04 1.41 1.45 1rknA12 TYR 91 H 0.15 0.09 0.05 -0.55 8.29 8.03 1rknA12 TYR 91 HA 0.09 0.12 0.68 -0.75 4.56 4.71 1rknA12 TYR 91 HB2 0.13 -0.14 0.00 -0.04 3.06 3.01 1rknA12 TYR 91 HB3 0.16 0.06 0.24 -0.04 2.98 3.40 1rknA12 TYR 91 HD2 0.13 -0.11 -0.18 -0.04 7.15 6.94 1rknA12 TYR 91 HE2 0.09 -0.06 0.03 -0.04 6.85 6.87 1rknA12 ILE 92 H -0.02 0.01 0.07 -0.55 8.25 7.75 1rknA12 ILE 92 HA -0.29 0.19 0.38 -0.75 4.18 3.71 1rknA12 ILE 92 HB -0.04 -0.05 -0.02 -0.04 1.89 1.75 1rknA12 ILE 92 HG12 -0.21 0.12 -0.09 -0.04 1.49 1.27 1rknA12 ILE 92 HG13 -0.22 -0.13 0.04 -0.04 1.21 0.86 1rknA12 ILE 92 HG23 -0.14 0.01 -0.10 -0.04 0.93 0.66 1rknA12 ILE 92 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1rknA12 TYR 93 H -0.40 0.31 0.23 -0.55 8.29 7.88 1rknA12 TYR 93 HA 0.04 -0.09 0.72 -0.75 4.56 4.48 1rknA12 TYR 93 HB2 0.03 -0.01 -1.03 -0.04 3.06 2.01 1rknA12 TYR 93 HB3 0.06 0.01 -0.41 -0.04 2.98 2.60 1rknA12 TYR 93 HD2 0.04 -0.01 -0.14 -0.04 7.15 7.00 1rknA12 TYR 93 HE2 0.02 -0.07 -0.06 -0.04 6.85 6.70 1rknA12 ALA 94 H 0.13 0.42 0.15 -0.55 8.40 8.55 1rknA12 ALA 94 HA 0.07 0.45 1.13 -0.75 4.34 5.23 1rknA12 ALA 94 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1rknA12 ASP 95 H 0.10 0.48 0.25 -0.55 8.40 8.69 1rknA12 ASP 95 HA 0.03 0.02 0.34 -0.75 4.63 4.27 1rknA12 ASP 95 HB2 0.01 0.04 -0.33 -0.04 2.71 2.38 1rknA12 ASP 95 HB3 0.01 0.01 0.36 -0.04 2.70 3.05 1rknA12 GLY 96 H 0.16 0.11 -0.31 -0.55 8.43 7.84 1rknA12 GLY 96 HA2 -0.43 -0.01 0.25 -0.51 4.01 3.31 1rknA12 GLY 96 HA3 -0.14 0.22 0.70 -0.51 4.01 4.28 1rknA12 LYS 97 H 0.00 0.28 -0.66 -0.55 8.42 7.48 1rknA12 LYS 97 HA -0.01 0.11 0.66 -0.75 4.32 4.32 1rknA12 LYS 97 HB2 0.07 0.01 -0.10 -0.04 1.87 1.81 1rknA12 LYS 97 HB3 0.02 0.04 -0.03 -0.04 1.79 1.77 1rknA12 LYS 97 HG2 0.06 0.07 0.03 -0.04 1.46 1.57 1rknA12 LYS 97 HG3 0.09 -0.02 -0.09 -0.04 1.46 1.40 1rknA12 LYS 97 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1rknA12 LYS 97 HD3 0.01 0.08 -0.04 -0.04 1.68 1.68 1rknA12 LYS 97 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1rknA12 LYS 97 HE3 0.02 0.16 0.09 -0.04 2.99 3.22 1rknA12 MET 98 H 0.11 0.16 0.17 -0.55 8.47 8.36 1rknA12 MET 98 HA 0.26 0.20 0.73 -0.75 4.52 4.95 1rknA12 MET 98 HB2 0.16 -0.19 0.16 -0.04 2.15 2.24 1rknA12 MET 98 HB3 0.19 0.04 0.10 -0.04 2.03 2.32 1rknA12 MET 98 HG2 0.33 0.06 0.07 -0.04 2.63 3.04 1rknA12 MET 98 HG3 0.38 0.09 -0.00 -0.04 2.56 2.99 1rknA12 MET 98 HE3 -0.02 0.03 0.07 -0.04 2.10 2.14 1rknA12 VAL 99 H 0.15 0.34 0.21 -0.55 8.24 8.40 1rknA12 VAL 99 HA 0.30 0.12 0.31 -0.75 4.13 4.11 1rknA12 VAL 99 HB 0.29 0.04 -0.03 -0.04 2.12 2.38 1rknA12 VAL 99 HG13 0.04 0.02 0.01 -0.04 0.97 0.99 1rknA12 VAL 99 HG23 0.12 -0.00 -0.01 -0.04 0.95 1.02 1rknA12 ASN 100 H 0.15 0.03 -0.53 -0.55 8.53 7.64 1rknA12 ASN 100 HA 0.09 0.19 0.56 -0.75 4.76 4.84 1rknA12 ASN 100 HB2 0.11 -0.03 -0.05 -0.04 2.88 2.87 1rknA12 ASN 100 HB3 0.07 0.02 -0.09 -0.04 2.79 2.75 1rknA12 ASN 100 HD21 0.19 0.04 -0.04 -0.04 7.03 7.18 1rknA12 ASN 100 HD22 0.16 0.10 -0.19 -0.04 7.74 7.76 1rknA12 GLU 101 H 0.13 0.05 -0.24 -0.55 8.60 8.00 1rknA12 GLU 101 HA 0.06 0.02 0.31 -0.75 4.29 3.92 1rknA12 GLU 101 HB2 0.11 -0.11 0.23 -0.04 2.09 2.28 1rknA12 GLU 101 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 1rknA12 GLU 101 HG2 0.09 -0.01 0.07 -0.04 2.34 2.44 1rknA12 GLU 101 HG3 0.05 -0.01 0.09 -0.04 2.34 2.43 1rknA12 ALA 102 H 0.12 0.23 -0.68 -0.55 8.40 7.53 1rknA12 ALA 102 HA 0.06 0.05 0.32 -0.75 4.34 4.01 1rknA12 ALA 102 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 1rknA12 LEU 103 H -0.20 0.21 -0.19 -0.55 8.37 7.64 1rknA12 LEU 103 HA -0.11 0.09 0.62 -0.75 4.35 4.20 1rknA12 LEU 103 HB2 -0.18 -0.08 -0.26 -0.04 1.64 1.08 1rknA12 LEU 103 HB3 -0.15 0.17 -0.23 -0.04 1.64 1.39 1rknA12 LEU 103 HG -0.37 -0.17 -0.09 -0.04 1.64 0.97 1rknA12 LEU 103 HD13 -0.20 0.09 -0.37 -0.04 0.93 0.41 1rknA12 LEU 103 HD23 -0.74 0.02 -0.16 -0.04 0.89 -0.03 1rknA12 VAL 104 H -0.09 0.13 0.03 -0.55 8.24 7.76 1rknA12 VAL 104 HA -0.23 0.19 0.99 -0.75 4.13 4.33 1rknA12 VAL 104 HB -0.03 0.17 0.02 -0.04 2.12 2.24 1rknA12 VAL 104 HG13 -0.02 0.00 0.04 -0.04 0.97 0.96 1rknA12 VAL 104 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.81 1rknA12 ARG 105 H -0.06 0.09 0.17 -0.55 8.46 8.11 1rknA12 ARG 105 HA -0.07 0.26 0.92 -0.75 4.34 4.70 1rknA12 ARG 105 HB2 -0.03 0.00 0.08 -0.04 1.90 1.92 1rknA12 ARG 105 HB3 -0.03 0.08 0.05 -0.04 1.80 1.87 1rknA12 ARG 105 HG2 -0.02 -0.10 -0.16 -0.04 1.67 1.34 1rknA12 ARG 105 HG3 -0.01 0.07 -0.02 -0.04 1.67 1.67 1rknA12 ARG 105 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.11 1rknA12 ARG 105 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1rknA12 GLN 106 H -0.06 -0.02 0.09 -0.55 8.47 7.93 1rknA12 GLN 106 HA -0.04 0.16 0.43 -0.75 4.36 4.17 1rknA12 GLN 106 HB2 -0.03 0.07 0.19 -0.04 2.15 2.33 1rknA12 GLN 106 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 1rknA12 GLN 106 HG2 -0.05 0.07 -0.10 -0.04 2.40 2.29 1rknA12 GLN 106 HG3 -0.04 0.11 0.06 -0.04 2.39 2.48 1rknA12 GLN 106 HE21 -0.09 0.24 -0.62 -0.04 6.97 6.45 1rknA12 GLN 106 HE22 -0.14 -0.20 -0.40 -0.04 7.69 6.92 1rknA12 GLY 107 H -0.08 -0.01 -1.09 -0.55 8.43 6.70 1rknA12 GLY 107 HA2 -0.06 0.02 0.19 -0.51 4.01 3.64 1rknA12 GLY 107 HA3 -0.06 0.24 0.84 -0.51 4.01 4.52 1rknA12 LEU 108 H -0.15 -0.21 -0.44 -0.55 8.37 7.03 1rknA12 LEU 108 HA -0.28 0.29 0.08 -0.75 4.35 3.69 1rknA12 LEU 108 HB2 -0.20 0.02 -0.51 -0.04 1.64 0.91 1rknA12 LEU 108 HB3 -0.25 0.00 0.04 -0.04 1.64 1.39 1rknA12 LEU 108 HG -0.45 0.35 0.07 -0.04 1.64 1.58 1rknA12 LEU 108 HD13 -0.48 -0.03 -0.03 -0.04 0.93 0.35 1rknA12 LEU 108 HD23 -1.26 0.07 0.18 -0.04 0.89 -0.17 1rknA12 ALA 109 H -0.22 0.03 0.15 -0.55 8.40 7.82 1rknA12 ALA 109 HA -0.10 0.24 0.79 -0.75 4.34 4.52 1rknA12 ALA 109 HB3 -0.16 -0.03 -0.06 -0.04 1.41 1.11 1rknA12 LYS 110 H -0.02 0.30 0.03 -0.55 8.42 8.18 1rknA12 LYS 110 HA 0.02 0.14 0.53 -0.75 4.32 4.26 1rknA12 LYS 110 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.84 1rknA12 LYS 110 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1rknA12 LYS 110 HG2 0.01 0.15 -0.14 -0.04 1.46 1.43 1rknA12 LYS 110 HG3 -0.03 0.11 -0.49 -0.04 1.46 1.00 1rknA12 LYS 110 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1rknA12 LYS 110 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1rknA12 LYS 110 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1rknA12 LYS 110 HE3 0.02 0.00 0.04 -0.04 2.99 3.02