============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 31 1.000 -16.077 26.616 -6.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ks1A12 GLY 41 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.63 2ks1A12 GLY 41 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2ks1A12 CYS 42 H -0.00 0.15 0.11 -0.55 8.50 8.21 2ks1A12 CYS 42 HA -0.00 0.19 0.83 -0.75 4.58 4.85 2ks1A12 CYS 42 HB2 -0.00 0.07 0.02 -0.04 2.97 3.02 2ks1A12 CYS 42 HB3 -0.00 0.04 -0.08 -0.04 2.97 2.89 2ks1A12 PRO 43 HA -0.00 0.00 0.49 -0.51 4.44 4.42 2ks1A12 PRO 43 HB2 -0.00 0.09 0.01 -0.04 2.28 2.34 2ks1A12 PRO 43 HB3 -0.00 0.01 0.11 -0.04 2.02 2.11 2ks1A12 PRO 43 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2ks1A12 PRO 43 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2ks1A12 PRO 43 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2ks1A12 PRO 43 HD3 -0.00 0.16 0.17 -0.04 3.65 3.93 2ks1A12 ALA 44 H -0.00 0.12 0.23 -0.55 8.40 8.20 2ks1A12 ALA 44 HA -0.00 0.12 0.46 -0.75 4.34 4.16 2ks1A12 ALA 44 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2ks1A12 GLU 45 H -0.00 0.12 -0.08 -0.55 8.60 8.09 2ks1A12 GLU 45 HA -0.00 0.14 0.32 -0.75 4.29 4.00 2ks1A12 GLU 45 HB2 -0.00 0.02 -0.47 -0.04 2.09 1.60 2ks1A12 GLU 45 HB3 -0.00 -0.03 -0.10 -0.04 1.99 1.82 2ks1A12 GLU 45 HG2 -0.00 -0.11 0.15 -0.04 2.34 2.34 2ks1A12 GLU 45 HG3 -0.00 0.15 0.17 -0.04 2.34 2.62 2ks1A12 GLN 46 H -0.00 0.25 0.09 -0.55 8.47 8.27 2ks1A12 GLN 46 HA -0.00 0.09 0.72 -0.75 4.36 4.41 2ks1A12 GLN 46 HB2 -0.00 0.00 0.04 -0.04 2.15 2.15 2ks1A12 GLN 46 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 2ks1A12 GLN 46 HG2 -0.00 0.09 0.02 -0.04 2.40 2.47 2ks1A12 GLN 46 HG3 -0.00 -0.02 -0.48 -0.04 2.39 1.84 2ks1A12 GLN 46 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 2ks1A12 GLN 46 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 2ks1A12 ARG 47 H -0.00 0.19 -0.01 -0.55 8.46 8.09 2ks1A12 ARG 47 HA -0.00 0.05 0.48 -0.75 4.34 4.12 2ks1A12 ARG 47 HB2 -0.00 0.06 -0.40 -0.04 1.90 1.52 2ks1A12 ARG 47 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.78 2ks1A12 ARG 47 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 2ks1A12 ARG 47 HG3 -0.00 -0.01 0.11 -0.04 1.67 1.73 2ks1A12 ARG 47 HD2 -0.00 0.10 0.12 -0.04 3.22 3.40 2ks1A12 ARG 47 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 2ks1A12 ALA 48 H -0.00 0.29 0.15 -0.55 8.40 8.29 2ks1A12 ALA 48 HA -0.00 0.11 0.42 -0.75 4.34 4.12 2ks1A12 ALA 48 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2ks1A12 SER 49 H -0.00 0.13 0.16 -0.55 8.46 8.21 2ks1A12 SER 49 HA -0.00 0.17 0.45 -0.75 4.49 4.35 2ks1A12 SER 49 HB2 -0.00 0.11 0.17 -0.04 3.95 4.18 2ks1A12 SER 49 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 2ks1A12 PRO 50 HA -0.00 0.14 0.49 -0.51 4.44 4.56 2ks1A12 PRO 50 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 2ks1A12 PRO 50 HB3 -0.00 0.10 0.16 -0.04 2.02 2.23 2ks1A12 PRO 50 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 2ks1A12 PRO 50 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 2ks1A12 PRO 50 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 2ks1A12 PRO 50 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 2ks1A12 LEU 51 H -0.00 0.13 -0.31 -0.55 8.37 7.64 2ks1A12 LEU 51 HA -0.00 0.12 0.48 -0.75 4.35 4.20 2ks1A12 LEU 51 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.68 2ks1A12 LEU 51 HB3 -0.00 0.05 -0.07 -0.04 1.64 1.58 2ks1A12 LEU 51 HG -0.00 0.00 0.09 -0.04 1.64 1.69 2ks1A12 LEU 51 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 2ks1A12 LEU 51 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2ks1A12 THR 52 H -0.00 0.31 -0.48 -0.55 8.28 7.56 2ks1A12 THR 52 HA -0.00 0.11 0.49 -0.75 4.39 4.24 2ks1A12 THR 52 HB -0.00 0.08 -0.02 -0.04 4.32 4.34 2ks1A12 THR 52 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2ks1A12 SER 53 H -0.00 0.21 -0.20 -0.55 8.46 7.92 2ks1A12 SER 53 HA -0.00 0.09 0.43 -0.75 4.49 4.26 2ks1A12 SER 53 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2ks1A12 SER 53 HB3 -0.00 0.11 0.11 -0.04 3.93 4.11 2ks1A12 ILE 54 H -0.00 0.26 -0.24 -0.55 8.25 7.72 2ks1A12 ILE 54 HA -0.00 0.06 0.39 -0.75 4.18 3.88 2ks1A12 ILE 54 HB -0.00 0.10 0.10 -0.04 1.89 2.05 2ks1A12 ILE 54 HG12 -0.00 0.01 0.04 -0.04 1.49 1.49 2ks1A12 ILE 54 HG13 -0.00 0.04 0.11 -0.04 1.21 1.31 2ks1A12 ILE 54 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2ks1A12 ILE 54 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2ks1A12 ILE 55 H -0.00 0.31 -0.29 -0.55 8.25 7.73 2ks1A12 ILE 55 HA -0.00 0.03 0.37 -0.75 4.18 3.83 2ks1A12 ILE 55 HB -0.00 0.12 0.13 -0.04 1.89 2.09 2ks1A12 ILE 55 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.46 2ks1A12 ILE 55 HG13 -0.00 0.16 0.17 -0.04 1.21 1.50 2ks1A12 ILE 55 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2ks1A12 ILE 55 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 2ks1A12 SER 56 H -0.00 0.39 -0.22 -0.55 8.46 8.08 2ks1A12 SER 56 HA -0.00 0.03 0.38 -0.75 4.49 4.14 2ks1A12 SER 56 HB2 -0.00 0.12 0.15 -0.04 3.95 4.17 2ks1A12 SER 56 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2ks1A12 ALA 57 H -0.00 0.49 -0.19 -0.55 8.40 8.14 2ks1A12 ALA 57 HA -0.00 0.03 0.47 -0.75 4.34 4.08 2ks1A12 ALA 57 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 2ks1A12 VAL 58 H -0.00 0.75 0.03 -0.55 8.24 8.48 2ks1A12 VAL 58 HA -0.00 -0.02 0.40 -0.75 4.13 3.75 2ks1A12 VAL 58 HB -0.00 0.11 0.14 -0.04 2.12 2.32 2ks1A12 VAL 58 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.90 2ks1A12 VAL 58 HG23 -0.00 -0.04 0.01 -0.04 0.95 0.88 2ks1A12 VAL 59 H -0.00 0.56 -0.34 -0.55 8.24 7.91 2ks1A12 VAL 59 HA -0.00 0.01 0.48 -0.75 4.13 3.86 2ks1A12 VAL 59 HB -0.00 0.16 0.14 -0.04 2.12 2.37 2ks1A12 VAL 59 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.88 2ks1A12 VAL 59 HG23 -0.00 -0.04 -0.00 -0.04 0.95 0.87 2ks1A12 GLY 60 H -0.00 0.47 -0.11 -0.55 8.43 8.25 2ks1A12 GLY 60 HA2 -0.01 0.02 0.46 -0.51 4.01 3.97 2ks1A12 GLY 60 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 2ks1A12 ILE 61 H -0.00 0.57 -0.05 -0.55 8.25 8.22 2ks1A12 ILE 61 HA -0.01 0.05 0.50 -0.75 4.18 3.98 2ks1A12 ILE 61 HB -0.00 0.08 0.13 -0.04 1.89 2.06 2ks1A12 ILE 61 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.44 2ks1A12 ILE 61 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 2ks1A12 ILE 61 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2ks1A12 ILE 61 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 2ks1A12 LEU 62 H -0.00 0.53 -0.10 -0.55 8.37 8.25 2ks1A12 LEU 62 HA 0.00 0.01 0.46 -0.75 4.35 4.07 2ks1A12 LEU 62 HB2 -0.00 0.21 0.26 -0.04 1.64 2.07 2ks1A12 LEU 62 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2ks1A12 LEU 62 HG 0.00 -0.01 0.08 -0.04 1.64 1.67 2ks1A12 LEU 62 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2ks1A12 LEU 62 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 2ks1A12 LEU 63 H -0.00 0.56 -0.27 -0.55 8.37 8.11 2ks1A12 LEU 63 HA -0.00 0.00 0.49 -0.75 4.35 4.09 2ks1A12 LEU 63 HB2 -0.01 0.21 0.26 -0.04 1.64 2.06 2ks1A12 LEU 63 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 2ks1A12 LEU 63 HG -0.00 -0.00 0.08 -0.04 1.64 1.67 2ks1A12 LEU 63 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2ks1A12 LEU 63 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 2ks1A12 VAL 64 H -0.01 0.50 -0.12 -0.55 8.24 8.07 2ks1A12 VAL 64 HA -0.02 0.01 0.41 -0.75 4.13 3.77 2ks1A12 VAL 64 HB -0.01 0.10 0.16 -0.04 2.12 2.33 2ks1A12 VAL 64 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.89 2ks1A12 VAL 64 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 2ks1A12 VAL 65 H -0.00 0.44 -0.31 -0.55 8.24 7.82 2ks1A12 VAL 65 HA 0.01 0.03 0.44 -0.75 4.13 3.85 2ks1A12 VAL 65 HB 0.00 0.11 0.18 -0.04 2.12 2.38 2ks1A12 VAL 65 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 2ks1A12 VAL 65 HG23 0.00 -0.02 0.05 -0.04 0.95 0.93 2ks1A12 VAL 66 H 0.01 0.52 -0.05 -0.55 8.24 8.17 2ks1A12 VAL 66 HA 0.02 0.03 0.46 -0.75 4.13 3.87 2ks1A12 VAL 66 HB 0.01 0.06 0.21 -0.04 2.12 2.36 2ks1A12 VAL 66 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 2ks1A12 VAL 66 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 2ks1A12 LEU 67 H 0.01 0.71 0.02 -0.55 8.37 8.56 2ks1A12 LEU 67 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 2ks1A12 LEU 67 HB2 -0.01 0.21 0.15 -0.04 1.64 1.95 2ks1A12 LEU 67 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 2ks1A12 LEU 67 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 2ks1A12 LEU 67 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2ks1A12 LEU 67 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 2ks1A12 GLY 68 H 0.02 0.45 -0.46 -0.55 8.43 7.89 2ks1A12 GLY 68 HA2 0.05 -0.01 0.46 -0.51 4.01 3.99 2ks1A12 GLY 68 HA3 0.03 0.13 0.37 -0.51 4.01 4.03 2ks1A12 VAL 69 H 0.04 0.56 -0.03 -0.55 8.24 8.26 2ks1A12 VAL 69 HA 0.04 0.03 0.53 -0.75 4.13 3.97 2ks1A12 VAL 69 HB 0.02 0.09 0.15 -0.04 2.12 2.35 2ks1A12 VAL 69 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 2ks1A12 VAL 69 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2ks1A12 VAL 70 H 0.06 0.56 -0.14 -0.55 8.24 8.16 2ks1A12 VAL 70 HA 0.03 0.04 0.47 -0.75 4.13 3.92 2ks1A12 VAL 70 HB 0.08 0.02 0.15 -0.04 2.12 2.33 2ks1A12 VAL 70 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 2ks1A12 VAL 70 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 2ks1A12 PHE 71 H 0.19 0.71 -0.04 -0.55 8.34 8.64 2ks1A12 PHE 71 HA 0.00 0.02 0.45 -0.75 4.62 4.33 2ks1A12 PHE 71 HB2 0.00 0.17 0.20 -0.04 3.15 3.48 2ks1A12 PHE 71 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2ks1A12 PHE 71 HD2 0.00 0.00 -0.03 -0.04 7.28 7.21 2ks1A12 PHE 71 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2ks1A12 PHE 71 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2ks1A12 GLY 72 H 0.14 0.51 -0.12 -0.55 8.43 8.42 2ks1A12 GLY 72 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 2ks1A12 GLY 72 HA3 0.04 0.10 0.34 -0.51 4.01 3.98 2ks1A12 ILE 73 H 0.01 0.49 -0.20 -0.55 8.25 8.01 2ks1A12 ILE 73 HA -0.02 0.01 0.46 -0.75 4.18 3.88 2ks1A12 ILE 73 HB -0.00 0.11 0.13 -0.04 1.89 2.09 2ks1A12 ILE 73 HG12 0.00 -0.07 0.06 -0.04 1.49 1.43 2ks1A12 ILE 73 HG13 0.01 0.06 0.17 -0.04 1.21 1.40 2ks1A12 ILE 73 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.87 2ks1A12 ILE 73 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 2ks1A12 LEU 74 H -0.06 0.38 -0.44 -0.55 8.37 7.70 2ks1A12 LEU 74 HA -0.07 0.02 0.47 -0.75 4.35 4.02 2ks1A12 LEU 74 HB2 -0.19 0.15 0.28 -0.04 1.64 1.84 2ks1A12 LEU 74 HB3 -0.18 -0.07 -0.00 -0.04 1.64 1.35 2ks1A12 LEU 74 HG -0.02 0.09 0.07 -0.04 1.64 1.74 2ks1A12 LEU 74 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2ks1A12 LEU 74 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 2ks1A12 ILE 75 H -0.19 0.50 -0.14 -0.55 8.25 7.87 2ks1A12 ILE 75 HA -0.16 0.03 0.43 -0.75 4.18 3.72 2ks1A12 ILE 75 HB -0.10 0.15 0.15 -0.04 1.89 2.05 2ks1A12 ILE 75 HG12 -0.31 -0.07 0.04 -0.04 1.49 1.11 2ks1A12 ILE 75 HG13 -0.50 0.21 0.13 -0.04 1.21 1.01 2ks1A12 ILE 75 HG23 -0.07 -0.03 -0.02 -0.04 0.93 0.77 2ks1A12 ILE 75 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 2ks1A12 LYS 76 H -0.06 0.30 -0.28 -0.55 8.42 7.82 2ks1A12 LYS 76 HA -0.03 0.07 0.63 -0.75 4.32 4.24 2ks1A12 LYS 76 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 2ks1A12 LYS 76 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.77 2ks1A12 LYS 76 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 2ks1A12 LYS 76 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2ks1A12 LYS 76 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 2ks1A12 LYS 76 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2ks1A12 LYS 76 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2ks1A12 LYS 76 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2ks1A12 ARG 77 H -0.05 0.37 -0.19 -0.55 8.46 8.03 2ks1A12 ARG 77 HA -0.02 0.03 0.37 -0.75 4.34 3.97 2ks1A12 ARG 77 HB2 -0.04 0.06 0.26 -0.04 1.90 2.14 2ks1A12 ARG 77 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.67 2ks1A12 ARG 77 HG2 -0.02 0.02 0.06 -0.04 1.67 1.69 2ks1A12 ARG 77 HG3 -0.02 -0.09 -0.03 -0.04 1.67 1.49 2ks1A12 ARG 77 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 2ks1A12 ARG 77 HD3 -0.02 0.06 0.09 -0.04 3.22 3.31 2ks1A12 ARG 78 H -0.05 0.19 -0.72 -0.55 8.46 7.33 2ks1A12 ARG 78 HA -0.03 0.01 0.34 -0.75 4.34 3.91 2ks1A12 ARG 78 HB2 -0.05 0.13 0.07 -0.04 1.90 2.01 2ks1A12 ARG 78 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.62 2ks1A12 ARG 78 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 2ks1A12 ARG 78 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 2ks1A12 ARG 78 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.12 2ks1A12 ARG 78 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 2ks1A12 GLN 79 H -0.03 0.45 -0.42 -0.55 8.47 7.93 2ks1A12 GLN 79 HA -0.02 -0.08 0.42 -0.75 4.36 3.93 2ks1A12 GLN 79 HB2 -0.02 0.30 0.10 -0.04 2.15 2.49 2ks1A12 GLN 79 HB3 -0.01 -0.17 -0.00 -0.04 2.02 1.79 2ks1A12 GLN 79 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 2ks1A12 GLN 79 HG3 -0.02 0.05 0.12 -0.04 2.39 2.50 2ks1A12 GLN 79 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 2ks1A12 GLN 79 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 2ks1A12 GLN 80 H -0.01 0.06 0.18 -0.55 8.47 8.15 2ks1A12 GLN 80 HA -0.01 0.16 0.41 -0.75 4.36 4.16 2ks1A12 GLN 80 HB2 -0.01 -0.06 0.17 -0.04 2.15 2.21 2ks1A12 GLN 80 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2ks1A12 GLN 80 HG2 -0.01 0.09 0.06 -0.04 2.40 2.50 2ks1A12 GLN 80 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.41 2ks1A12 GLN 80 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2ks1A12 GLN 80 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2ks1A12 LYS 81 H -0.01 0.01 -0.15 -0.55 8.42 7.72 2ks1A12 LYS 81 HA -0.01 0.06 0.53 -0.75 4.32 4.15 2ks1A12 LYS 81 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 2ks1A12 LYS 81 HB3 -0.01 0.02 0.11 -0.04 1.79 1.88 2ks1A12 LYS 81 HG2 -0.00 0.05 0.04 -0.04 1.46 1.50 2ks1A12 LYS 81 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 2ks1A12 LYS 81 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2ks1A12 LYS 81 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2ks1A12 LYS 81 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2ks1A12 LYS 81 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2ks1A12 ILE 82 H -0.01 0.33 0.23 -0.55 8.25 8.26 2ks1A12 ILE 82 HA -0.01 0.08 0.56 -0.75 4.18 4.06 2ks1A12 ILE 82 HB -0.01 -0.10 0.18 -0.04 1.89 1.92 2ks1A12 ILE 82 HG12 -0.01 0.19 -0.19 -0.04 1.49 1.44 2ks1A12 ILE 82 HG13 -0.01 -0.12 -0.08 -0.04 1.21 0.96 2ks1A12 ILE 82 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.64 2ks1A12 ILE 82 HD13 -0.01 0.05 0.04 -0.04 0.88 0.92 2ks1A12 ARG 83 H -0.00 0.21 0.13 -0.55 8.46 8.25 2ks1A12 ARG 83 HA -0.00 0.08 0.60 -0.75 4.34 4.26 2ks1A12 ARG 83 HB2 -0.00 0.11 -0.26 -0.04 1.90 1.70 2ks1A12 ARG 83 HB3 -0.00 0.02 -0.03 -0.04 1.80 1.75 2ks1A12 ARG 83 HG2 -0.00 -0.15 0.05 -0.04 1.67 1.53 2ks1A12 ARG 83 HG3 -0.00 0.06 0.14 -0.04 1.67 1.83 2ks1A12 ARG 83 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2ks1A12 ARG 83 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 2ks1A12 LYS 84 H -0.00 0.13 0.05 -0.55 8.42 8.04 2ks1A12 LYS 84 HA -0.00 0.22 0.59 -0.75 4.32 4.37 2ks1A12 LYS 84 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 2ks1A12 LYS 84 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.77 2ks1A12 LYS 84 HG2 -0.00 0.01 0.06 -0.04 1.46 1.49 2ks1A12 LYS 84 HG3 -0.00 0.00 0.08 -0.04 1.46 1.50 2ks1A12 LYS 84 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2ks1A12 LYS 84 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2ks1A12 LYS 84 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2ks1A12 LYS 84 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97