============================================================================= 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 -17.212 24.615 -4.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ks1A5 GLY 41 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2ks1A5 GLY 41 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2ks1A5 CYS 42 H -0.00 0.06 0.08 -0.55 8.50 8.09 2ks1A5 CYS 42 HA -0.00 0.12 0.61 -0.75 4.58 4.56 2ks1A5 CYS 42 HB2 -0.00 -0.06 0.11 -0.04 2.97 2.98 2ks1A5 CYS 42 HB3 -0.00 0.13 0.05 -0.04 2.97 3.10 2ks1A5 PRO 43 HA -0.00 0.02 0.40 -0.51 4.44 4.35 2ks1A5 PRO 43 HB2 -0.00 -0.00 -0.14 -0.04 2.28 2.09 2ks1A5 PRO 43 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2ks1A5 PRO 43 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 2ks1A5 PRO 43 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2ks1A5 PRO 43 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 2ks1A5 PRO 43 HD3 -0.00 0.16 0.19 -0.04 3.65 3.96 2ks1A5 ALA 44 H -0.00 0.05 0.12 -0.55 8.40 8.01 2ks1A5 ALA 44 HA -0.00 0.16 0.49 -0.75 4.34 4.23 2ks1A5 ALA 44 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2ks1A5 GLU 45 H -0.00 -0.07 0.09 -0.55 8.60 8.07 2ks1A5 GLU 45 HA -0.00 0.12 0.41 -0.75 4.29 4.07 2ks1A5 GLU 45 HB2 -0.00 0.07 0.02 -0.04 2.09 2.13 2ks1A5 GLU 45 HB3 -0.00 0.19 0.01 -0.04 1.99 2.15 2ks1A5 GLU 45 HG2 -0.00 -0.16 -0.18 -0.04 2.34 1.96 2ks1A5 GLU 45 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 2ks1A5 GLN 46 H -0.00 -0.04 0.15 -0.55 8.47 8.04 2ks1A5 GLN 46 HA -0.00 -0.02 0.37 -0.75 4.36 3.96 2ks1A5 GLN 46 HB2 -0.00 0.35 0.05 -0.04 2.15 2.51 2ks1A5 GLN 46 HB3 -0.00 -0.13 0.20 -0.04 2.02 2.05 2ks1A5 GLN 46 HG2 -0.00 -0.18 -0.29 -0.04 2.40 1.89 2ks1A5 GLN 46 HG3 -0.00 0.06 -0.05 -0.04 2.39 2.36 2ks1A5 GLN 46 HE21 -0.00 -0.14 0.05 -0.04 6.97 6.84 2ks1A5 GLN 46 HE22 -0.00 0.07 0.05 -0.04 7.69 7.77 2ks1A5 ARG 47 H -0.00 0.02 0.15 -0.55 8.46 8.08 2ks1A5 ARG 47 HA -0.00 0.12 0.47 -0.75 4.34 4.17 2ks1A5 ARG 47 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 2ks1A5 ARG 47 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2ks1A5 ARG 47 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 2ks1A5 ARG 47 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 2ks1A5 ARG 47 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2ks1A5 ARG 47 HD3 -0.00 -0.05 0.05 -0.04 3.22 3.18 2ks1A5 ALA 48 H -0.00 0.18 0.13 -0.55 8.40 8.17 2ks1A5 ALA 48 HA -0.00 0.03 0.49 -0.75 4.34 4.10 2ks1A5 ALA 48 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30 2ks1A5 SER 49 H -0.00 0.14 0.14 -0.55 8.46 8.20 2ks1A5 SER 49 HA -0.00 0.14 0.46 -0.75 4.49 4.34 2ks1A5 SER 49 HB2 -0.00 0.09 0.15 -0.04 3.95 4.16 2ks1A5 SER 49 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 2ks1A5 PRO 50 HA -0.00 0.15 0.49 -0.51 4.44 4.58 2ks1A5 PRO 50 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 2ks1A5 PRO 50 HB3 -0.00 0.09 0.16 -0.04 2.02 2.23 2ks1A5 PRO 50 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2ks1A5 PRO 50 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 2ks1A5 PRO 50 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 2ks1A5 PRO 50 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2ks1A5 LEU 51 H -0.00 0.13 -0.31 -0.55 8.37 7.64 2ks1A5 LEU 51 HA -0.00 0.12 0.48 -0.75 4.35 4.20 2ks1A5 LEU 51 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 2ks1A5 LEU 51 HB3 -0.00 0.05 -0.06 -0.04 1.64 1.59 2ks1A5 LEU 51 HG -0.00 -0.01 0.10 -0.04 1.64 1.69 2ks1A5 LEU 51 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2ks1A5 LEU 51 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2ks1A5 THR 52 H -0.00 0.32 -0.47 -0.55 8.28 7.57 2ks1A5 THR 52 HA -0.00 0.10 0.50 -0.75 4.39 4.24 2ks1A5 THR 52 HB -0.00 0.10 -0.00 -0.04 4.32 4.38 2ks1A5 THR 52 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 2ks1A5 SER 53 H -0.00 0.21 -0.20 -0.55 8.46 7.93 2ks1A5 SER 53 HA -0.00 0.10 0.43 -0.75 4.49 4.27 2ks1A5 SER 53 HB2 -0.00 0.03 0.10 -0.04 3.95 4.05 2ks1A5 SER 53 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 2ks1A5 ILE 54 H -0.00 0.25 -0.24 -0.55 8.25 7.71 2ks1A5 ILE 54 HA -0.00 0.07 0.42 -0.75 4.18 3.91 2ks1A5 ILE 54 HB -0.00 0.08 0.11 -0.04 1.89 2.04 2ks1A5 ILE 54 HG12 -0.00 0.00 0.04 -0.04 1.49 1.49 2ks1A5 ILE 54 HG13 -0.00 0.06 0.11 -0.04 1.21 1.34 2ks1A5 ILE 54 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.85 2ks1A5 ILE 54 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2ks1A5 ILE 55 H -0.00 0.35 -0.21 -0.55 8.25 7.83 2ks1A5 ILE 55 HA -0.00 0.03 0.39 -0.75 4.18 3.84 2ks1A5 ILE 55 HB -0.00 0.10 0.13 -0.04 1.89 2.07 2ks1A5 ILE 55 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.46 2ks1A5 ILE 55 HG13 -0.00 0.15 0.17 -0.04 1.21 1.49 2ks1A5 ILE 55 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.82 2ks1A5 ILE 55 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 2ks1A5 SER 56 H -0.00 0.43 -0.26 -0.55 8.46 8.08 2ks1A5 SER 56 HA -0.00 0.02 0.38 -0.75 4.49 4.13 2ks1A5 SER 56 HB2 -0.00 0.11 0.16 -0.04 3.95 4.17 2ks1A5 SER 56 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 2ks1A5 ALA 57 H -0.00 0.49 -0.19 -0.55 8.40 8.15 2ks1A5 ALA 57 HA -0.00 0.03 0.47 -0.75 4.34 4.08 2ks1A5 ALA 57 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 2ks1A5 VAL 58 H -0.00 0.65 -0.01 -0.55 8.24 8.33 2ks1A5 VAL 58 HA -0.00 -0.02 0.40 -0.75 4.13 3.75 2ks1A5 VAL 58 HB -0.00 0.11 0.14 -0.04 2.12 2.33 2ks1A5 VAL 58 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.91 2ks1A5 VAL 58 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.90 2ks1A5 VAL 59 H -0.00 0.53 -0.38 -0.55 8.24 7.84 2ks1A5 VAL 59 HA -0.00 0.01 0.49 -0.75 4.13 3.87 2ks1A5 VAL 59 HB -0.00 0.17 0.14 -0.04 2.12 2.39 2ks1A5 VAL 59 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.87 2ks1A5 VAL 59 HG23 -0.00 -0.04 -0.00 -0.04 0.95 0.86 2ks1A5 GLY 60 H -0.00 0.47 -0.09 -0.55 8.43 8.26 2ks1A5 GLY 60 HA2 -0.01 0.02 0.46 -0.51 4.01 3.97 2ks1A5 GLY 60 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 2ks1A5 ILE 61 H -0.00 0.58 -0.05 -0.55 8.25 8.22 2ks1A5 ILE 61 HA -0.00 0.06 0.50 -0.75 4.18 3.98 2ks1A5 ILE 61 HB -0.00 0.08 0.13 -0.04 1.89 2.05 2ks1A5 ILE 61 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 2ks1A5 ILE 61 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 2ks1A5 ILE 61 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2ks1A5 ILE 61 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 2ks1A5 LEU 62 H -0.00 0.51 -0.11 -0.55 8.37 8.22 2ks1A5 LEU 62 HA 0.00 0.01 0.46 -0.75 4.35 4.07 2ks1A5 LEU 62 HB2 -0.00 0.21 0.27 -0.04 1.64 2.08 2ks1A5 LEU 62 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 2ks1A5 LEU 62 HG -0.00 0.02 0.09 -0.04 1.64 1.71 2ks1A5 LEU 62 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2ks1A5 LEU 62 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2ks1A5 LEU 63 H -0.00 0.55 -0.27 -0.55 8.37 8.10 2ks1A5 LEU 63 HA -0.00 0.00 0.49 -0.75 4.35 4.09 2ks1A5 LEU 63 HB2 -0.01 0.21 0.26 -0.04 1.64 2.06 2ks1A5 LEU 63 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 2ks1A5 LEU 63 HG -0.01 0.03 0.08 -0.04 1.64 1.71 2ks1A5 LEU 63 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 2ks1A5 LEU 63 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.86 2ks1A5 VAL 64 H -0.01 0.50 -0.12 -0.55 8.24 8.06 2ks1A5 VAL 64 HA -0.02 0.01 0.40 -0.75 4.13 3.77 2ks1A5 VAL 64 HB -0.00 0.10 0.16 -0.04 2.12 2.34 2ks1A5 VAL 64 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.90 2ks1A5 VAL 64 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 2ks1A5 VAL 65 H 0.00 0.44 -0.31 -0.55 8.24 7.82 2ks1A5 VAL 65 HA 0.01 0.03 0.44 -0.75 4.13 3.85 2ks1A5 VAL 65 HB 0.00 0.11 0.18 -0.04 2.12 2.38 2ks1A5 VAL 65 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 2ks1A5 VAL 65 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2ks1A5 VAL 66 H 0.01 0.53 -0.05 -0.55 8.24 8.18 2ks1A5 VAL 66 HA 0.01 0.03 0.45 -0.75 4.13 3.87 2ks1A5 VAL 66 HB 0.01 0.06 0.21 -0.04 2.12 2.36 2ks1A5 VAL 66 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 2ks1A5 VAL 66 HG23 0.01 0.04 0.11 -0.04 0.95 1.06 2ks1A5 LEU 67 H 0.00 0.71 0.02 -0.55 8.37 8.55 2ks1A5 LEU 67 HA 0.03 -0.01 0.42 -0.75 4.35 4.04 2ks1A5 LEU 67 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 2ks1A5 LEU 67 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2ks1A5 LEU 67 HG -0.01 -0.05 0.06 -0.04 1.64 1.60 2ks1A5 LEU 67 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.87 2ks1A5 LEU 67 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 2ks1A5 GLY 68 H 0.02 0.43 -0.48 -0.55 8.43 7.86 2ks1A5 GLY 68 HA2 0.07 -0.01 0.46 -0.51 4.01 4.01 2ks1A5 GLY 68 HA3 0.04 0.13 0.36 -0.51 4.01 4.03 2ks1A5 VAL 69 H 0.04 0.56 -0.02 -0.55 8.24 8.26 2ks1A5 VAL 69 HA 0.03 0.03 0.53 -0.75 4.13 3.98 2ks1A5 VAL 69 HB 0.02 0.09 0.15 -0.04 2.12 2.34 2ks1A5 VAL 69 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 2ks1A5 VAL 69 HG23 0.02 -0.00 0.05 -0.04 0.95 0.98 2ks1A5 VAL 70 H 0.06 0.59 -0.11 -0.55 8.24 8.22 2ks1A5 VAL 70 HA 0.04 0.05 0.47 -0.75 4.13 3.94 2ks1A5 VAL 70 HB 0.08 0.00 0.16 -0.04 2.12 2.32 2ks1A5 VAL 70 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 2ks1A5 VAL 70 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 2ks1A5 PHE 71 H 0.20 0.72 0.01 -0.55 8.34 8.71 2ks1A5 PHE 71 HA 0.00 0.02 0.43 -0.75 4.62 4.32 2ks1A5 PHE 71 HB2 0.00 0.14 0.21 -0.04 3.15 3.46 2ks1A5 PHE 71 HB3 0.00 0.02 0.11 -0.04 3.06 3.15 2ks1A5 PHE 71 HD2 0.00 0.00 -0.01 -0.04 7.28 7.23 2ks1A5 PHE 71 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.32 2ks1A5 PHE 71 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2ks1A5 GLY 72 H 0.12 0.49 -0.19 -0.55 8.43 8.31 2ks1A5 GLY 72 HA2 -0.04 0.02 0.41 -0.51 4.01 3.89 2ks1A5 GLY 72 HA3 0.02 0.13 0.34 -0.51 4.01 3.98 2ks1A5 ILE 73 H 0.01 0.51 -0.23 -0.55 8.25 7.99 2ks1A5 ILE 73 HA -0.02 0.00 0.49 -0.75 4.18 3.89 2ks1A5 ILE 73 HB 0.00 0.13 0.13 -0.04 1.89 2.11 2ks1A5 ILE 73 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 2ks1A5 ILE 73 HG13 0.01 0.05 0.16 -0.04 1.21 1.39 2ks1A5 ILE 73 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.88 2ks1A5 ILE 73 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2ks1A5 LEU 74 H -0.05 0.38 -0.43 -0.55 8.37 7.71 2ks1A5 LEU 74 HA -0.04 0.04 0.47 -0.75 4.35 4.05 2ks1A5 LEU 74 HB2 -0.11 0.12 0.26 -0.04 1.64 1.87 2ks1A5 LEU 74 HB3 -0.10 -0.07 -0.00 -0.04 1.64 1.43 2ks1A5 LEU 74 HG 0.02 0.10 0.04 -0.04 1.64 1.76 2ks1A5 LEU 74 HD13 0.11 -0.05 -0.11 -0.04 0.93 0.84 2ks1A5 LEU 74 HD23 0.00 -0.02 0.02 -0.04 0.89 0.84 2ks1A5 ILE 75 H -0.19 0.48 -0.18 -0.55 8.25 7.80 2ks1A5 ILE 75 HA -0.16 0.07 0.57 -0.75 4.18 3.91 2ks1A5 ILE 75 HB -0.17 0.11 0.12 -0.04 1.89 1.90 2ks1A5 ILE 75 HG12 -0.43 -0.05 0.01 -0.04 1.49 0.98 2ks1A5 ILE 75 HG13 -0.64 0.22 0.08 -0.04 1.21 0.83 2ks1A5 ILE 75 HG23 -0.11 -0.02 -0.03 -0.04 0.93 0.73 2ks1A5 ILE 75 HD13 -0.49 -0.03 -0.03 -0.04 0.88 0.29 2ks1A5 LYS 76 H -0.08 0.35 -0.18 -0.55 8.42 7.97 2ks1A5 LYS 76 HA -0.04 0.03 0.41 -0.75 4.32 3.96 2ks1A5 LYS 76 HB2 -0.03 0.06 0.11 -0.04 1.87 1.96 2ks1A5 LYS 76 HB3 -0.02 -0.08 -0.01 -0.04 1.79 1.63 2ks1A5 LYS 76 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2ks1A5 LYS 76 HG3 -0.03 0.21 0.02 -0.04 1.46 1.62 2ks1A5 LYS 76 HD2 -0.02 -0.20 -0.08 -0.04 1.69 1.35 2ks1A5 LYS 76 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 2ks1A5 LYS 76 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 2ks1A5 LYS 76 HE3 -0.01 -0.13 0.04 -0.04 2.99 2.85 2ks1A5 ARG 77 H -0.04 0.49 -0.17 -0.55 8.46 8.18 2ks1A5 ARG 77 HA -0.02 0.10 0.38 -0.75 4.34 4.04 2ks1A5 ARG 77 HB2 -0.02 -0.08 0.07 -0.04 1.90 1.83 2ks1A5 ARG 77 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 2ks1A5 ARG 77 HG2 -0.02 -0.09 0.01 -0.04 1.67 1.53 2ks1A5 ARG 77 HG3 -0.04 0.08 0.05 -0.04 1.67 1.72 2ks1A5 ARG 77 HD2 -0.02 0.03 -0.31 -0.04 3.22 2.87 2ks1A5 ARG 77 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.98 2ks1A5 ARG 78 H -0.05 0.09 -0.67 -0.55 8.46 7.28 2ks1A5 ARG 78 HA -0.03 0.02 0.38 -0.75 4.34 3.96 2ks1A5 ARG 78 HB2 -0.05 0.12 0.15 -0.04 1.90 2.08 2ks1A5 ARG 78 HB3 -0.06 0.03 0.16 -0.04 1.80 1.90 2ks1A5 ARG 78 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.39 2ks1A5 ARG 78 HG3 -0.03 -0.03 -0.03 -0.04 1.67 1.55 2ks1A5 ARG 78 HD2 -0.06 0.03 0.04 -0.04 3.22 3.19 2ks1A5 ARG 78 HD3 -0.03 -0.05 -0.00 -0.04 3.22 3.10 2ks1A5 GLN 79 H -0.04 0.23 -0.08 -0.55 8.47 8.04 2ks1A5 GLN 79 HA -0.02 0.05 0.49 -0.75 4.36 4.12 2ks1A5 GLN 79 HB2 -0.03 -0.03 0.21 -0.04 2.15 2.27 2ks1A5 GLN 79 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 2ks1A5 GLN 79 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 2ks1A5 GLN 79 HG3 -0.03 0.06 0.09 -0.04 2.39 2.47 2ks1A5 GLN 79 HE21 -0.02 0.01 0.00 -0.04 6.97 6.93 2ks1A5 GLN 79 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2ks1A5 GLN 80 H -0.02 0.08 -0.01 -0.55 8.47 7.98 2ks1A5 GLN 80 HA -0.01 0.15 0.52 -0.75 4.36 4.27 2ks1A5 GLN 80 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 2ks1A5 GLN 80 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 2ks1A5 GLN 80 HG2 -0.01 0.04 0.16 -0.04 2.40 2.55 2ks1A5 GLN 80 HG3 -0.01 0.12 -0.18 -0.04 2.39 2.28 2ks1A5 GLN 80 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 2ks1A5 GLN 80 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2ks1A5 LYS 81 H -0.02 0.20 0.21 -0.55 8.42 8.26 2ks1A5 LYS 81 HA -0.02 0.15 0.51 -0.75 4.32 4.20 2ks1A5 LYS 81 HB2 -0.01 0.03 -0.34 -0.04 1.87 1.51 2ks1A5 LYS 81 HB3 -0.01 -0.17 0.06 -0.04 1.79 1.63 2ks1A5 LYS 81 HG2 -0.01 -0.16 0.16 -0.04 1.46 1.41 2ks1A5 LYS 81 HG3 -0.01 0.26 0.19 -0.04 1.46 1.85 2ks1A5 LYS 81 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.57 2ks1A5 LYS 81 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 2ks1A5 LYS 81 HE2 -0.01 0.17 -0.10 -0.04 2.99 3.01 2ks1A5 LYS 81 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2ks1A5 ILE 82 H -0.01 0.06 0.19 -0.55 8.25 7.95 2ks1A5 ILE 82 HA -0.01 0.21 0.91 -0.75 4.18 4.54 2ks1A5 ILE 82 HB -0.01 -0.01 0.04 -0.04 1.89 1.87 2ks1A5 ILE 82 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 2ks1A5 ILE 82 HG13 -0.01 0.25 -0.06 -0.04 1.21 1.35 2ks1A5 ILE 82 HG23 -0.01 -0.05 0.06 -0.04 0.93 0.90 2ks1A5 ILE 82 HD13 -0.01 -0.01 0.09 -0.04 0.88 0.91 2ks1A5 ARG 83 H -0.01 -0.11 0.10 -0.55 8.46 7.89 2ks1A5 ARG 83 HA -0.00 0.00 0.32 -0.75 4.34 3.90 2ks1A5 ARG 83 HB2 -0.01 0.26 -0.03 -0.04 1.90 2.08 2ks1A5 ARG 83 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.75 2ks1A5 ARG 83 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.55 2ks1A5 ARG 83 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.34 2ks1A5 ARG 83 HD2 -0.01 0.02 -0.63 -0.04 3.22 2.56 2ks1A5 ARG 83 HD3 -0.01 0.09 -0.25 -0.04 3.22 3.01 2ks1A5 LYS 84 H -0.00 0.09 0.05 -0.55 8.42 8.00 2ks1A5 LYS 84 HA -0.00 0.15 0.32 -0.75 4.32 4.03 2ks1A5 LYS 84 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 2ks1A5 LYS 84 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 2ks1A5 LYS 84 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 2ks1A5 LYS 84 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 2ks1A5 LYS 84 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.66 2ks1A5 LYS 84 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2ks1A5 LYS 84 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2ks1A5 LYS 84 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96