============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 -162.683 18.821 25.865 -99.200 -91.000 TYR 22 0.840 -166.312 11.982 15.209 -99.200 -91.000 TYR 58 0.840 -181.476 19.443 21.475 -99.200 -91.000 TRP 63 1.040 -176.949 16.941 16.977 -99.200 -91.000 TRP6 63 1.020 -177.532 19.198 16.613 -99.200 -91.000 TYR 86 0.840 -158.106 12.612 -8.900 -99.200 -91.000 HIS 91 0.900 -161.250 9.913 0.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knlM1 ALA 2 HA 0.01 -0.03 0.09 -0.75 4.34 3.65 3knlM1 ALA 2 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 3knlM1 ARG 3 H 0.02 0.09 0.07 -0.55 8.46 8.09 3knlM1 ARG 3 HA 0.03 0.51 0.92 -0.75 4.34 5.04 3knlM1 ARG 3 HB2 0.02 -0.12 0.02 -0.04 1.90 1.78 3knlM1 ARG 3 HB3 0.02 0.15 0.06 -0.04 1.80 2.00 3knlM1 ARG 3 HG2 0.03 -0.03 -0.36 -0.04 1.67 1.27 3knlM1 ARG 3 HG3 0.02 -0.07 -0.25 -0.04 1.67 1.32 3knlM1 ARG 3 HD2 0.02 -0.09 -0.10 -0.04 3.22 3.01 3knlM1 ARG 3 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3knlM1 ILE 4 H 0.03 0.61 0.09 -0.55 8.25 8.44 3knlM1 ILE 4 HA 0.03 0.07 0.61 -0.75 4.18 4.13 3knlM1 ILE 4 HB 0.05 -0.02 0.09 -0.04 1.89 1.98 3knlM1 ILE 4 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 3knlM1 ILE 4 HG13 0.03 0.07 -0.69 -0.04 1.21 0.59 3knlM1 ILE 4 HG23 0.05 -0.03 0.02 -0.04 0.93 0.93 3knlM1 ILE 4 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 3knlM1 ALA 5 H 0.05 0.04 0.06 -0.55 8.40 8.01 3knlM1 ALA 5 HA 0.03 0.14 0.44 -0.75 4.34 4.19 3knlM1 ALA 5 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 3knlM1 GLY 6 H 0.03 0.13 0.10 -0.55 8.43 8.15 3knlM1 GLY 6 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 3knlM1 GLY 6 HA3 0.04 -0.12 0.31 -0.51 4.01 3.73 3knlM1 VAL 7 H 0.04 -0.06 0.13 -0.55 8.24 7.80 3knlM1 VAL 7 HA 0.03 0.18 0.72 -0.75 4.13 4.30 3knlM1 VAL 7 HB 0.03 -0.31 0.22 -0.04 2.12 2.02 3knlM1 VAL 7 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 3knlM1 VAL 7 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 3knlM1 GLU 8 H 0.04 0.01 0.11 -0.55 8.60 8.21 3knlM1 GLU 8 HA 0.06 -0.07 0.42 -0.75 4.29 3.94 3knlM1 GLU 8 HB2 0.06 0.13 -0.01 -0.04 2.09 2.24 3knlM1 GLU 8 HB3 0.08 0.08 -0.01 -0.04 1.99 2.10 3knlM1 GLU 8 HG2 0.06 0.02 0.08 -0.04 2.34 2.46 3knlM1 GLU 8 HG3 0.06 -0.15 -0.18 -0.04 2.34 2.03 3knlM1 ILE 9 H 0.06 0.03 -0.02 -0.55 8.25 7.76 3knlM1 ILE 9 HA 0.03 0.55 0.79 -0.75 4.18 4.79 3knlM1 ILE 9 HB 0.03 -0.10 0.10 -0.04 1.89 1.87 3knlM1 ILE 9 HG12 0.03 0.26 -0.85 -0.04 1.49 0.89 3knlM1 ILE 9 HG13 0.03 -0.19 -0.37 -0.04 1.21 0.64 3knlM1 ILE 9 HG23 0.02 0.01 -0.36 -0.04 0.93 0.56 3knlM1 ILE 9 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 3knlM1 PRO 10 HA 0.04 0.04 0.63 -0.51 4.44 4.64 3knlM1 PRO 10 HB2 -0.17 -0.03 0.02 -0.04 2.28 2.06 3knlM1 PRO 10 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3knlM1 PRO 10 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.98 3knlM1 PRO 10 HG3 -0.02 0.13 -0.14 -0.04 2.03 1.96 3knlM1 PRO 10 HD2 0.03 0.31 -0.03 -0.04 3.68 3.94 3knlM1 PRO 10 HD3 0.07 0.01 -0.13 -0.04 3.65 3.55 3knlM1 ARG 11 H 0.00 0.22 0.25 -0.55 8.46 8.38 3knlM1 ARG 11 HA -0.02 0.15 0.80 -0.75 4.34 4.51 3knlM1 ARG 11 HB2 0.01 0.01 -0.03 -0.04 1.90 1.84 3knlM1 ARG 11 HB3 0.00 -0.12 0.06 -0.04 1.80 1.71 3knlM1 ARG 11 HG2 0.01 0.06 -0.20 -0.04 1.67 1.50 3knlM1 ARG 11 HG3 0.01 0.04 -0.83 -0.04 1.67 0.85 3knlM1 ARG 11 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 3knlM1 ARG 11 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 3knlM1 ASN 12 H -0.01 -0.00 0.12 -0.55 8.53 8.09 3knlM1 ASN 12 HA -0.01 -0.03 0.39 -0.75 4.76 4.35 3knlM1 ASN 12 HB2 0.00 0.26 -0.22 -0.04 2.88 2.87 3knlM1 ASN 12 HB3 -0.00 0.01 0.03 -0.04 2.79 2.79 3knlM1 ASN 12 HD21 0.01 0.02 -0.03 -0.04 7.03 6.98 3knlM1 ASN 12 HD22 0.01 0.04 -0.14 -0.04 7.74 7.60 3knlM1 LYS 13 H -0.04 0.23 -0.76 -0.55 8.42 7.29 3knlM1 LYS 13 HA -0.03 0.15 0.75 -0.75 4.32 4.44 3knlM1 LYS 13 HB2 -0.12 0.01 -0.06 -0.04 1.87 1.66 3knlM1 LYS 13 HB3 -0.09 -0.01 0.00 -0.04 1.79 1.65 3knlM1 LYS 13 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 3knlM1 LYS 13 HG3 -0.02 0.07 -0.02 -0.04 1.46 1.45 3knlM1 LYS 13 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 3knlM1 LYS 13 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 3knlM1 LYS 13 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3knlM1 LYS 13 HE3 0.07 0.01 -0.00 -0.04 2.99 3.03 3knlM1 ARG 14 H -0.03 0.12 0.11 -0.55 8.46 8.10 3knlM1 ARG 14 HA -0.02 0.44 0.45 -0.75 4.34 4.46 3knlM1 ARG 14 HB2 -0.03 -0.14 0.03 -0.04 1.90 1.72 3knlM1 ARG 14 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 3knlM1 ARG 14 HG2 -0.01 0.04 0.10 -0.04 1.67 1.75 3knlM1 ARG 14 HG3 -0.01 -0.05 0.10 -0.04 1.67 1.67 3knlM1 ARG 14 HD2 -0.01 0.27 0.13 -0.04 3.22 3.57 3knlM1 ARG 14 HD3 -0.00 -0.03 0.07 -0.04 3.22 3.21 3knlM1 VAL 15 H -0.02 0.37 -0.03 -0.55 8.24 8.02 3knlM1 VAL 15 HA -0.03 0.13 0.43 -0.75 4.13 3.90 3knlM1 VAL 15 HB 0.00 0.07 -0.11 -0.04 2.12 2.04 3knlM1 VAL 15 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.69 3knlM1 VAL 15 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 3knlM1 ASP 16 H -0.01 0.24 -0.10 -0.55 8.40 7.98 3knlM1 ASP 16 HA 0.02 0.13 0.23 -0.75 4.63 4.25 3knlM1 ASP 16 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 3knlM1 ASP 16 HB3 0.02 0.04 0.09 -0.04 2.70 2.80 3knlM1 VAL 17 H -0.04 0.07 -0.90 -0.55 8.24 6.82 3knlM1 VAL 17 HA -0.03 0.10 0.54 -0.75 4.13 3.99 3knlM1 VAL 17 HB -0.08 0.15 -0.08 -0.04 2.12 2.06 3knlM1 VAL 17 HG13 -0.11 -0.00 -0.10 -0.04 0.97 0.71 3knlM1 VAL 17 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 3knlM1 ALA 18 H -0.10 0.26 -0.14 -0.55 8.40 7.88 3knlM1 ALA 18 HA -0.41 0.01 0.40 -0.75 4.34 3.58 3knlM1 ALA 18 HB3 -0.09 0.05 0.03 -0.04 1.41 1.36 3knlM1 LEU 19 H -0.02 0.59 -0.05 -0.55 8.37 8.35 3knlM1 LEU 19 HA 0.05 0.03 0.17 -0.75 4.35 3.84 3knlM1 LEU 19 HB2 0.05 0.03 -0.12 -0.04 1.64 1.56 3knlM1 LEU 19 HB3 0.09 -0.04 -0.16 -0.04 1.64 1.48 3knlM1 LEU 19 HG 0.09 0.06 -0.11 -0.04 1.64 1.64 3knlM1 LEU 19 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.87 3knlM1 LEU 19 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 3knlM1 THR 20 H 0.01 0.08 -1.13 -0.55 8.28 6.69 3knlM1 THR 20 HA 0.08 0.23 0.25 -0.75 4.39 4.19 3knlM1 THR 20 HB 0.17 0.15 0.08 -0.04 4.32 4.67 3knlM1 THR 20 HG23 0.11 -0.08 0.06 -0.04 1.22 1.26 3knlM1 TYR 21 H 0.16 0.45 -0.06 -0.55 8.29 8.28 3knlM1 TYR 21 HA 0.02 -0.03 0.33 -0.75 4.56 4.14 3knlM1 TYR 21 HB2 0.02 0.14 0.09 -0.04 3.06 3.28 3knlM1 TYR 21 HB3 0.02 -0.11 0.19 -0.04 2.98 3.03 3knlM1 TYR 21 HD2 0.01 -0.05 0.00 -0.04 7.15 7.07 3knlM1 TYR 21 HE2 0.01 -0.03 0.01 -0.04 6.85 6.79 3knlM1 ILE 22 H 0.14 0.47 -1.19 -0.55 8.25 7.12 3knlM1 ILE 22 HA 0.12 0.03 0.81 -0.75 4.18 4.39 3knlM1 ILE 22 HB 0.09 0.26 0.08 -0.04 1.89 2.28 3knlM1 ILE 22 HG12 0.09 -0.03 -0.15 -0.04 1.49 1.36 3knlM1 ILE 22 HG13 0.09 0.09 -0.19 -0.04 1.21 1.16 3knlM1 ILE 22 HG23 0.09 -0.06 -0.21 -0.04 0.93 0.71 3knlM1 ILE 22 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.82 3knlM1 TYR 23 H 0.19 0.09 0.09 -0.55 8.29 8.11 3knlM1 TYR 23 HA -0.00 0.17 0.55 -0.75 4.56 4.52 3knlM1 TYR 23 HB2 0.00 0.06 0.13 -0.04 3.06 3.21 3knlM1 TYR 23 HB3 0.00 -0.19 0.26 -0.04 2.98 3.01 3knlM1 TYR 23 HD2 -0.01 -0.13 0.03 -0.04 7.15 7.00 3knlM1 TYR 23 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 3knlM1 GLY 24 H 0.05 0.31 0.22 -0.55 8.43 8.46 3knlM1 GLY 24 HA2 -0.23 0.01 0.24 -0.51 4.01 3.51 3knlM1 GLY 24 HA3 -0.21 0.14 0.68 -0.51 4.01 4.10 3knlM1 ILE 25 H 0.01 0.41 0.06 -0.55 8.25 8.18 3knlM1 ILE 25 HA -0.10 0.07 0.89 -0.75 4.18 4.29 3knlM1 ILE 25 HB 0.07 0.23 0.08 -0.04 1.89 2.22 3knlM1 ILE 25 HG12 0.16 0.01 -0.18 -0.04 1.49 1.44 3knlM1 ILE 25 HG13 0.10 0.02 -0.20 -0.04 1.21 1.09 3knlM1 ILE 25 HG23 0.08 -0.07 -0.51 -0.04 0.93 0.38 3knlM1 ILE 25 HD13 0.06 -0.08 -0.71 -0.04 0.88 0.11 3knlM1 GLY 26 H -0.06 0.08 0.08 -0.55 8.43 7.99 3knlM1 GLY 26 HA2 0.03 0.30 0.88 -0.51 4.01 4.70 3knlM1 GLY 26 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 3knlM1 LYS 27 H 0.03 0.21 0.13 -0.55 8.42 8.23 3knlM1 LYS 27 HA 0.03 0.13 0.34 -0.75 4.32 4.07 3knlM1 LYS 27 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 3knlM1 LYS 27 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 3knlM1 LYS 27 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 3knlM1 LYS 27 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 3knlM1 LYS 27 HD2 0.02 0.05 0.05 -0.04 1.69 1.77 3knlM1 LYS 27 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 3knlM1 LYS 27 HE2 0.02 0.01 0.00 -0.04 2.99 2.97 3knlM1 LYS 27 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 3knlM1 ALA 28 H 0.00 -0.02 -0.49 -0.55 8.40 7.35 3knlM1 ALA 28 HA 0.03 0.05 0.41 -0.75 4.34 4.07 3knlM1 ALA 28 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3knlM1 ARG 29 H -0.06 0.11 0.11 -0.55 8.46 8.07 3knlM1 ARG 29 HA 0.19 0.01 0.32 -0.75 4.34 4.11 3knlM1 ARG 29 HB2 -0.14 -0.04 0.09 -0.04 1.90 1.76 3knlM1 ARG 29 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 3knlM1 ARG 29 HG2 -0.53 -0.02 0.08 -0.04 1.67 1.16 3knlM1 ARG 29 HG3 -0.38 -0.10 0.12 -0.04 1.67 1.27 3knlM1 ARG 29 HD2 -1.21 0.22 0.09 -0.04 3.22 2.28 3knlM1 ARG 29 HD3 -3.56 0.01 0.01 -0.04 3.22 -0.36 3knlM1 ALA 30 H 0.06 0.30 -0.86 -0.55 8.40 7.35 3knlM1 ALA 30 HA 0.14 0.04 0.25 -0.75 4.34 4.02 3knlM1 ALA 30 HB3 0.06 0.02 -0.22 -0.04 1.41 1.23 3knlM1 LYS 31 H 0.06 0.64 0.16 -0.55 8.42 8.73 3knlM1 LYS 31 HA 0.05 -0.04 0.42 -0.75 4.32 4.00 3knlM1 LYS 31 HB2 0.04 0.08 0.28 -0.04 1.87 2.24 3knlM1 LYS 31 HB3 0.04 -0.06 0.05 -0.04 1.79 1.78 3knlM1 LYS 31 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 3knlM1 LYS 31 HG3 0.03 0.11 0.14 -0.04 1.46 1.70 3knlM1 LYS 31 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3knlM1 LYS 31 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3knlM1 LYS 31 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3knlM1 LYS 31 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 3knlM1 GLU 32 H 0.09 0.45 0.02 -0.55 8.60 8.62 3knlM1 GLU 32 HA 0.08 -0.02 0.31 -0.75 4.29 3.90 3knlM1 GLU 32 HB2 0.11 -0.04 -0.02 -0.04 2.09 2.10 3knlM1 GLU 32 HB3 0.23 0.01 -0.01 -0.04 1.99 2.18 3knlM1 GLU 32 HG2 0.10 -0.03 -0.00 -0.04 2.34 2.37 3knlM1 GLU 32 HG3 0.16 -0.03 -0.05 -0.04 2.34 2.38 3knlM1 ALA 33 H 0.26 0.57 -0.34 -0.55 8.40 8.34 3knlM1 ALA 33 HA 0.18 -0.03 0.37 -0.75 4.34 4.11 3knlM1 ALA 33 HB3 0.47 0.00 0.15 -0.04 1.41 1.99 3knlM1 LEU 34 H 0.07 0.86 -0.53 -0.55 8.37 8.22 3knlM1 LEU 34 HA 0.02 0.14 0.91 -0.75 4.35 4.66 3knlM1 LEU 34 HB2 0.04 0.24 0.23 -0.04 1.64 2.11 3knlM1 LEU 34 HB3 0.02 -0.09 0.04 -0.04 1.64 1.56 3knlM1 LEU 34 HG 0.06 0.16 -0.16 -0.04 1.64 1.67 3knlM1 LEU 34 HD13 0.02 -0.07 -0.21 -0.04 0.93 0.64 3knlM1 LEU 34 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 3knlM1 GLU 35 H -0.01 0.55 0.09 -0.55 8.60 8.69 3knlM1 GLU 35 HA -0.03 0.09 0.91 -0.75 4.29 4.51 3knlM1 GLU 35 HB2 -0.02 -0.04 0.23 -0.04 2.09 2.22 3knlM1 GLU 35 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 3knlM1 GLU 35 HG2 0.01 0.20 0.14 -0.04 2.34 2.65 3knlM1 GLU 35 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 3knlM1 LYS 36 H -0.13 0.24 -0.45 -0.55 8.42 7.53 3knlM1 LYS 36 HA -0.16 0.16 0.77 -0.75 4.32 4.34 3knlM1 LYS 36 HB2 -0.59 0.09 0.01 -0.04 1.87 1.34 3knlM1 LYS 36 HB3 -0.45 -0.00 0.15 -0.04 1.79 1.44 3knlM1 LYS 36 HG2 -0.06 0.31 -0.02 -0.04 1.46 1.66 3knlM1 LYS 36 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.24 3knlM1 LYS 36 HD2 -0.08 0.17 -0.25 -0.04 1.69 1.49 3knlM1 LYS 36 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.49 3knlM1 LYS 36 HE2 -0.12 -0.00 0.04 -0.04 2.99 2.87 3knlM1 LYS 36 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 3knlM1 THR 37 H -0.11 -0.10 -0.32 -0.55 8.28 7.19 3knlM1 THR 37 HA -0.13 0.19 0.53 -0.75 4.39 4.22 3knlM1 THR 37 HB -0.06 -0.05 0.03 -0.04 4.32 4.20 3knlM1 THR 37 HG23 -0.21 0.02 -0.26 -0.04 1.22 0.72 3knlM1 GLY 38 H -0.07 0.00 -0.10 -0.55 8.43 7.72 3knlM1 GLY 38 HA2 -0.03 0.03 0.27 -0.51 4.01 3.76 3knlM1 GLY 38 HA3 -0.04 0.06 0.34 -0.51 4.01 3.87 3knlM1 ILE 39 H -0.03 0.28 -0.05 -0.55 8.25 7.90 3knlM1 ILE 39 HA -0.01 0.08 0.85 -0.75 4.18 4.34 3knlM1 ILE 39 HB -0.01 0.12 0.04 -0.04 1.89 2.01 3knlM1 ILE 39 HG12 -0.01 -0.05 -0.13 -0.04 1.49 1.26 3knlM1 ILE 39 HG13 -0.02 0.04 -0.40 -0.04 1.21 0.78 3knlM1 ILE 39 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3knlM1 ILE 39 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 3knlM1 ASN 40 H -0.01 0.13 0.14 -0.55 8.53 8.25 3knlM1 ASN 40 HA -0.01 0.18 0.49 -0.75 4.76 4.67 3knlM1 ASN 40 HB2 -0.01 0.09 0.13 -0.04 2.88 3.06 3knlM1 ASN 40 HB3 -0.00 -0.02 0.25 -0.04 2.79 2.97 3knlM1 ASN 40 HD21 -0.00 0.06 -0.08 -0.04 7.03 6.96 3knlM1 ASN 40 HD22 -0.00 0.16 0.03 -0.04 7.74 7.89 3knlM1 PRO 41 HA 0.00 0.03 0.35 -0.51 4.44 4.32 3knlM1 PRO 41 HB2 0.01 0.00 0.08 -0.04 2.28 2.32 3knlM1 PRO 41 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 3knlM1 PRO 41 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 3knlM1 PRO 41 HG3 0.01 0.15 -0.02 -0.04 2.03 2.13 3knlM1 PRO 41 HD2 -0.00 0.02 0.18 -0.04 3.68 3.83 3knlM1 PRO 41 HD3 -0.00 0.42 0.43 -0.04 3.65 4.45 3knlM1 ALA 42 H -0.00 0.07 -1.14 -0.55 8.40 6.78 3knlM1 ALA 42 HA -0.00 0.18 0.97 -0.75 4.34 4.74 3knlM1 ALA 42 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.34 3knlM1 THR 43 H -0.00 0.40 0.15 -0.55 8.28 8.28 3knlM1 THR 43 HA -0.00 0.08 0.37 -0.75 4.39 4.08 3knlM1 THR 43 HB -0.00 0.02 0.24 -0.04 4.32 4.54 3knlM1 THR 43 HG23 -0.00 0.05 0.18 -0.04 1.22 1.41 3knlM1 ARG 44 H -0.01 0.28 0.18 -0.55 8.46 8.37 3knlM1 ARG 44 HA -0.02 0.19 0.59 -0.75 4.34 4.35 3knlM1 ARG 44 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.86 3knlM1 ARG 44 HB3 -0.01 -0.04 -0.10 -0.04 1.80 1.61 3knlM1 ARG 44 HG2 -0.01 -0.06 -0.23 -0.04 1.67 1.33 3knlM1 ARG 44 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.60 3knlM1 ARG 44 HD2 -0.01 0.29 -0.15 -0.04 3.22 3.31 3knlM1 ARG 44 HD3 -0.01 0.02 -0.31 -0.04 3.22 2.87 3knlM1 VAL 45 H -0.02 0.40 -0.02 -0.55 8.24 8.05 3knlM1 VAL 45 HA -0.01 0.09 0.26 -0.75 4.13 3.72 3knlM1 VAL 45 HB -0.02 -0.25 0.16 -0.04 2.12 1.98 3knlM1 VAL 45 HG13 -0.00 0.09 -0.07 -0.04 0.97 0.94 3knlM1 VAL 45 HG23 -0.03 0.09 -0.03 -0.04 0.95 0.94 3knlM1 LYS 46 H -0.01 -0.12 -0.26 -0.55 8.42 7.48 3knlM1 LYS 46 HA -0.00 0.10 0.29 -0.75 4.32 3.95 3knlM1 LYS 46 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 3knlM1 LYS 46 HB3 -0.00 -0.13 0.12 -0.04 1.79 1.73 3knlM1 LYS 46 HG2 -0.00 -0.12 -0.05 -0.04 1.46 1.24 3knlM1 LYS 46 HG3 -0.00 0.11 -0.21 -0.04 1.46 1.31 3knlM1 LYS 46 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 3knlM1 LYS 46 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 3knlM1 LYS 46 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 3knlM1 LYS 46 HE3 -0.00 0.05 0.05 -0.04 2.99 3.05 3knlM1 ASP 47 H -0.00 0.57 -0.54 -0.55 8.40 7.87 3knlM1 ASP 47 HA -0.00 0.14 1.01 -0.75 4.63 5.03 3knlM1 ASP 47 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 3knlM1 ASP 47 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 3knlM1 LEU 48 H -0.00 0.22 0.09 -0.55 8.37 8.13 3knlM1 LEU 48 HA -0.00 -0.07 0.38 -0.75 4.35 3.91 3knlM1 LEU 48 HB2 -0.00 -0.11 0.12 -0.04 1.64 1.61 3knlM1 LEU 48 HB3 -0.00 0.43 0.21 -0.04 1.64 2.24 3knlM1 LEU 48 HG 0.00 -0.04 -0.23 -0.04 1.64 1.34 3knlM1 LEU 48 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.75 3knlM1 LEU 48 HD23 0.00 0.07 -0.18 -0.04 0.89 0.74 3knlM1 THR 49 H -0.00 0.14 0.16 -0.55 8.28 8.03 3knlM1 THR 49 HA -0.00 0.07 0.44 -0.75 4.39 4.14 3knlM1 THR 49 HB -0.00 -0.03 0.20 -0.04 4.32 4.44 3knlM1 THR 49 HG23 -0.00 -0.14 0.04 -0.04 1.22 1.08 3knlM1 GLU 50 H -0.00 0.16 0.26 -0.55 8.60 8.48 3knlM1 GLU 50 HA 0.00 0.18 0.47 -0.75 4.29 4.19 3knlM1 GLU 50 HB2 -0.00 -0.06 0.14 -0.04 2.09 2.13 3knlM1 GLU 50 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 3knlM1 GLU 50 HG2 0.00 -0.01 0.17 -0.04 2.34 2.46 3knlM1 GLU 50 HG3 0.00 0.01 0.10 -0.04 2.34 2.40 3knlM1 ALA 51 H -0.00 -0.01 -0.33 -0.55 8.40 7.52 3knlM1 ALA 51 HA -0.00 0.12 0.48 -0.75 4.34 4.19 3knlM1 ALA 51 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 3knlM1 GLU 52 H -0.00 0.04 -0.22 -0.55 8.60 7.86 3knlM1 GLU 52 HA -0.01 0.10 0.37 -0.75 4.29 4.00 3knlM1 GLU 52 HB2 -0.00 0.23 0.03 -0.04 2.09 2.31 3knlM1 GLU 52 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.91 3knlM1 GLU 52 HG2 -0.01 0.14 0.05 -0.04 2.34 2.48 3knlM1 GLU 52 HG3 -0.01 -0.15 0.13 -0.04 2.34 2.27 3knlM1 VAL 53 H 0.00 0.41 -0.32 -0.55 8.24 7.79 3knlM1 VAL 53 HA 0.01 0.03 0.31 -0.75 4.13 3.73 3knlM1 VAL 53 HB 0.01 0.10 0.13 -0.04 2.12 2.31 3knlM1 VAL 53 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3knlM1 VAL 53 HG23 0.01 0.04 -0.03 -0.04 0.95 0.92 3knlM1 VAL 54 H 0.01 0.32 -0.11 -0.55 8.24 7.91 3knlM1 VAL 54 HA 0.01 0.03 0.33 -0.75 4.13 3.74 3knlM1 VAL 54 HB 0.00 0.04 0.15 -0.04 2.12 2.27 3knlM1 VAL 54 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 3knlM1 VAL 54 HG23 0.00 0.08 0.15 -0.04 0.95 1.14 3knlM1 ARG 55 H 0.00 0.76 -0.11 -0.55 8.46 8.56 3knlM1 ARG 55 HA 0.00 -0.04 0.35 -0.75 4.34 3.90 3knlM1 ARG 55 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 3knlM1 ARG 55 HB3 -0.01 0.09 0.23 -0.04 1.80 2.07 3knlM1 ARG 55 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.59 3knlM1 ARG 55 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 3knlM1 ARG 55 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.06 3knlM1 ARG 55 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 3knlM1 LEU 56 H 0.01 0.96 0.00 -0.55 8.37 8.80 3knlM1 LEU 56 HA 0.05 -0.03 0.35 -0.75 4.35 3.96 3knlM1 LEU 56 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 3knlM1 LEU 56 HB3 0.03 0.07 0.20 -0.04 1.64 1.89 3knlM1 LEU 56 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 3knlM1 LEU 56 HD13 0.07 -0.02 -0.26 -0.04 0.93 0.67 3knlM1 LEU 56 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 3knlM1 ARG 57 H 0.03 0.82 0.04 -0.55 8.46 8.80 3knlM1 ARG 57 HA 0.04 -0.09 0.37 -0.75 4.34 3.90 3knlM1 ARG 57 HB2 0.03 0.08 0.12 -0.04 1.90 2.08 3knlM1 ARG 57 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 3knlM1 ARG 57 HG2 0.02 -0.08 -0.22 -0.04 1.67 1.34 3knlM1 ARG 57 HG3 0.03 -0.14 0.05 -0.04 1.67 1.56 3knlM1 ARG 57 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 3knlM1 ARG 57 HD3 0.02 0.08 -0.11 -0.04 3.22 3.17 3knlM1 GLU 58 H 0.02 0.93 0.01 -0.55 8.60 9.02 3knlM1 GLU 58 HA 0.00 -0.09 0.32 -0.75 4.29 3.76 3knlM1 GLU 58 HB2 0.02 0.39 0.20 -0.04 2.09 2.66 3knlM1 GLU 58 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 3knlM1 GLU 58 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 3knlM1 GLU 58 HG3 0.00 -0.09 -0.05 -0.04 2.34 2.16 3knlM1 TYR 59 H 0.12 0.60 -0.33 -0.55 8.29 8.12 3knlM1 TYR 59 HA -0.12 -0.04 0.44 -0.75 4.56 4.08 3knlM1 TYR 59 HB2 -0.08 0.02 0.14 -0.04 3.06 3.09 3knlM1 TYR 59 HB3 -0.08 0.15 0.30 -0.04 2.98 3.31 3knlM1 TYR 59 HD2 -0.13 0.03 0.06 -0.04 7.15 7.07 3knlM1 TYR 59 HE2 -0.19 -0.06 0.03 -0.04 6.85 6.59 3knlM1 VAL 60 H 0.07 0.51 0.19 -0.55 8.24 8.46 3knlM1 VAL 60 HA -0.36 -0.05 0.36 -0.75 4.13 3.33 3knlM1 VAL 60 HB 0.03 -0.00 0.13 -0.04 2.12 2.24 3knlM1 VAL 60 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.95 3knlM1 VAL 60 HG23 0.13 0.13 0.05 -0.04 0.95 1.22 3knlM1 GLU 61 H -0.05 0.75 -0.18 -0.55 8.60 8.57 3knlM1 GLU 61 HA -0.00 -0.05 0.38 -0.75 4.29 3.86 3knlM1 GLU 61 HB2 -0.00 0.08 -0.04 -0.04 2.09 2.09 3knlM1 GLU 61 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.88 3knlM1 GLU 61 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 3knlM1 GLU 61 HG3 0.02 -0.14 -0.01 -0.04 2.34 2.17 3knlM1 ASN 62 H -0.20 0.67 -0.10 -0.55 8.53 8.36 3knlM1 ASN 62 HA -0.09 0.13 1.00 -0.75 4.76 5.06 3knlM1 ASN 62 HB2 -0.12 0.14 0.15 -0.04 2.88 3.00 3knlM1 ASN 62 HB3 -0.08 -0.12 0.08 -0.04 2.79 2.63 3knlM1 ASN 62 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.88 3knlM1 ASN 62 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.63 3knlM1 THR 63 H -0.59 0.61 0.11 -0.55 8.28 7.86 3knlM1 THR 63 HA -0.45 0.01 0.42 -0.75 4.39 3.62 3knlM1 THR 63 HB -2.18 0.02 -0.03 -0.04 4.32 2.09 3knlM1 THR 63 HG23 -0.99 -0.04 0.03 -0.04 1.22 0.18 3knlM1 TRP 64 H -0.24 0.36 -0.30 -0.55 7.97 7.24 3knlM1 TRP 64 HA -0.07 0.03 0.37 -0.75 4.62 4.19 3knlM1 TRP 64 HB2 -0.07 0.00 -0.05 -0.04 3.23 3.07 3knlM1 TRP 64 HB3 -0.07 0.10 0.12 -0.04 3.23 3.34 3knlM1 TRP 64 HD1 -0.10 0.03 -0.10 -0.04 7.22 7.01 3knlM1 TRP 64 HE1 -0.09 -0.04 -0.07 -0.04 10.20 9.96 3knlM1 TRP 64 HE3 -0.05 0.06 -0.04 -0.04 7.59 7.52 3knlM1 TRP 64 HZ2 0.00 0.06 -0.01 -0.04 7.44 7.46 3knlM1 TRP 64 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 3knlM1 TRP 64 HH2 0.05 -0.07 0.01 -0.04 7.19 7.15 3knlM1 LYS 65 H 0.13 0.09 0.12 -0.55 8.42 8.20 3knlM1 LYS 65 HA 0.06 0.10 0.63 -0.75 4.32 4.35 3knlM1 LYS 65 HB2 0.00 0.13 0.10 -0.04 1.87 2.06 3knlM1 LYS 65 HB3 0.03 -0.02 0.13 -0.04 1.79 1.89 3knlM1 LYS 65 HG2 0.02 -0.02 0.15 -0.04 1.46 1.57 3knlM1 LYS 65 HG3 -0.01 -0.00 0.26 -0.04 1.46 1.66 3knlM1 LYS 65 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.65 3knlM1 LYS 65 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 3knlM1 LYS 65 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 3knlM1 LYS 65 HE3 0.01 0.06 0.02 -0.04 2.99 3.03 3knlM1 LEU 66 H 0.04 0.13 0.16 -0.55 8.37 8.15 3knlM1 LEU 66 HA -0.16 0.14 0.91 -0.75 4.35 4.49 3knlM1 LEU 66 HB2 -0.02 -0.35 0.09 -0.04 1.64 1.31 3knlM1 LEU 66 HB3 -0.07 0.04 -0.10 -0.04 1.64 1.47 3knlM1 LEU 66 HG 0.20 0.35 -0.01 -0.04 1.64 2.14 3knlM1 LEU 66 HD13 0.06 -0.04 0.01 -0.04 0.93 0.92 3knlM1 LEU 66 HD23 0.21 -0.01 -0.17 -0.04 0.89 0.88 3knlM1 GLU 67 H 0.00 0.05 0.02 -0.55 8.60 8.12 3knlM1 GLU 67 HA 0.14 -0.04 0.41 -0.75 4.29 4.05 3knlM1 GLU 67 HB2 0.08 0.00 0.04 -0.04 2.09 2.18 3knlM1 GLU 67 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.95 3knlM1 GLU 67 HG2 0.07 0.03 -0.27 -0.04 2.34 2.14 3knlM1 GLU 67 HG3 0.07 -0.03 -0.29 -0.04 2.34 2.05 3knlM1 GLY 68 H 0.34 0.08 0.13 -0.55 8.43 8.43 3knlM1 GLY 68 HA2 0.16 0.00 0.41 -0.51 4.01 4.08 3knlM1 GLY 68 HA3 0.09 0.03 0.47 -0.51 4.01 4.08 3knlM1 GLU 69 H 0.04 0.14 0.35 -0.55 8.60 8.59 3knlM1 GLU 69 HA 0.02 -0.18 0.41 -0.75 4.29 3.79 3knlM1 GLU 69 HB2 0.02 -0.04 0.21 -0.04 2.09 2.24 3knlM1 GLU 69 HB3 0.02 0.14 0.27 -0.04 1.99 2.38 3knlM1 GLU 69 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 3knlM1 GLU 69 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 3knlM1 LEU 70 H 0.01 -0.63 0.34 -0.55 8.37 7.54 3knlM1 LEU 70 HA -0.06 0.05 0.45 -0.75 4.35 4.04 3knlM1 LEU 70 HB2 -0.13 0.73 -0.16 -0.04 1.64 2.04 3knlM1 LEU 70 HB3 -0.28 -0.12 -0.21 -0.04 1.64 0.99 3knlM1 LEU 70 HG -0.16 0.21 0.11 -0.04 1.64 1.76 3knlM1 LEU 70 HD13 -0.52 -0.08 -0.02 -0.04 0.93 0.27 3knlM1 LEU 70 HD23 -0.20 -0.07 -0.09 -0.04 0.89 0.49 3knlM1 ARG 71 H 0.07 1.35 0.35 -0.55 8.46 9.67 3knlM1 ARG 71 HA 0.20 0.08 0.44 -0.75 4.34 4.30 3knlM1 ARG 71 HB2 0.51 0.06 0.23 -0.04 1.90 2.65 3knlM1 ARG 71 HB3 0.14 -0.04 0.02 -0.04 1.80 1.88 3knlM1 ARG 71 HG2 0.07 0.01 0.08 -0.04 1.67 1.79 3knlM1 ARG 71 HG3 0.19 0.02 0.09 -0.04 1.67 1.93 3knlM1 ARG 71 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 3knlM1 ARG 71 HD3 -0.10 0.04 0.03 -0.04 3.22 3.15 3knlM1 ALA 72 H 0.03 -0.49 -0.40 -0.55 8.40 6.99 3knlM1 ALA 72 HA 0.02 0.19 0.61 -0.75 4.34 4.40 3knlM1 ALA 72 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 3knlM1 GLU 73 H -0.00 0.05 -0.06 -0.55 8.60 8.05 3knlM1 GLU 73 HA 0.00 0.08 0.52 -0.75 4.29 4.14 3knlM1 GLU 73 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 3knlM1 GLU 73 HB3 -0.02 0.12 0.17 -0.04 1.99 2.22 3knlM1 GLU 73 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 3knlM1 GLU 73 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 3knlM1 VAL 74 H 0.01 0.70 -0.03 -0.55 8.24 8.36 3knlM1 VAL 74 HA 0.01 0.05 0.42 -0.75 4.13 3.85 3knlM1 VAL 74 HB 0.04 0.05 0.07 -0.04 2.12 2.24 3knlM1 VAL 74 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 3knlM1 VAL 74 HG23 0.02 0.08 -0.01 -0.04 0.95 1.00 3knlM1 ALA 75 H 0.01 0.22 -0.46 -0.55 8.40 7.63 3knlM1 ALA 75 HA -0.02 0.05 0.35 -0.75 4.34 3.97 3knlM1 ALA 75 HB3 0.00 0.07 0.18 -0.04 1.41 1.62 3knlM1 ALA 76 H 0.00 0.77 -0.06 -0.55 8.40 8.57 3knlM1 ALA 76 HA 0.00 -0.03 0.33 -0.75 4.34 3.88 3knlM1 ALA 76 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 3knlM1 ASN 77 H 0.01 0.78 -0.16 -0.55 8.53 8.62 3knlM1 ASN 77 HA 0.02 -0.07 0.37 -0.75 4.76 4.33 3knlM1 ASN 77 HB2 0.01 0.13 0.27 -0.04 2.88 3.25 3knlM1 ASN 77 HB3 0.03 -0.01 0.02 -0.04 2.79 2.79 3knlM1 ASN 77 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 3knlM1 ASN 77 HD22 0.00 0.02 -0.07 -0.04 7.74 7.66 3knlM1 ILE 78 H 0.01 0.67 -0.04 -0.55 8.25 8.34 3knlM1 ILE 78 HA 0.09 -0.05 0.34 -0.75 4.18 3.81 3knlM1 ILE 78 HB -0.05 0.09 0.15 -0.04 1.89 2.04 3knlM1 ILE 78 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.39 3knlM1 ILE 78 HG13 -0.02 0.17 0.13 -0.04 1.21 1.46 3knlM1 ILE 78 HG23 -0.16 -0.01 -0.08 -0.04 0.93 0.64 3knlM1 ILE 78 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.59 3knlM1 LYS 79 H 0.00 0.69 -0.14 -0.55 8.42 8.42 3knlM1 LYS 79 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 3knlM1 LYS 79 HB2 0.01 0.16 0.23 -0.04 1.87 2.22 3knlM1 LYS 79 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 3knlM1 LYS 79 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 3knlM1 LYS 79 HG3 -0.00 0.19 -0.22 -0.04 1.46 1.38 3knlM1 LYS 79 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 3knlM1 LYS 79 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3knlM1 LYS 79 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3knlM1 LYS 79 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 3knlM1 ARG 80 H 0.01 0.54 0.02 -0.55 8.46 8.48 3knlM1 ARG 80 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 3knlM1 ARG 80 HB2 0.01 -0.01 0.15 -0.04 1.90 2.00 3knlM1 ARG 80 HB3 0.02 0.19 0.15 -0.04 1.80 2.12 3knlM1 ARG 80 HG2 0.01 -0.05 -0.16 -0.04 1.67 1.44 3knlM1 ARG 80 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 3knlM1 ARG 80 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 3knlM1 ARG 80 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3knlM1 LEU 81 H 0.04 0.49 -0.20 -0.55 8.37 8.16 3knlM1 LEU 81 HA 0.02 -0.12 0.40 -0.75 4.35 3.90 3knlM1 LEU 81 HB2 0.12 0.25 0.15 -0.04 1.64 2.12 3knlM1 LEU 81 HB3 0.05 0.03 0.06 -0.04 1.64 1.73 3knlM1 LEU 81 HG 0.05 -0.00 -0.01 -0.04 1.64 1.63 3knlM1 LEU 81 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 3knlM1 LEU 81 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.71 3knlM1 MET 82 H 0.03 0.72 -0.55 -0.55 8.47 8.12 3knlM1 MET 82 HA 0.01 -0.00 0.56 -0.75 4.52 4.33 3knlM1 MET 82 HB2 0.01 -0.12 0.08 -0.04 2.15 2.08 3knlM1 MET 82 HB3 0.02 0.36 0.24 -0.04 2.03 2.61 3knlM1 MET 82 HG2 0.01 -0.02 -0.17 -0.04 2.63 2.40 3knlM1 MET 82 HG3 0.00 -0.12 -0.03 -0.04 2.56 2.38 3knlM1 MET 82 HE3 0.00 -0.05 -0.13 -0.04 2.10 1.88 3knlM1 ASP 83 H 0.01 1.00 0.01 -0.55 8.40 8.87 3knlM1 ASP 83 HA 0.01 -0.01 0.33 -0.75 4.63 4.20 3knlM1 ASP 83 HB2 0.01 -0.04 0.14 -0.04 2.71 2.77 3knlM1 ASP 83 HB3 0.01 0.17 0.21 -0.04 2.70 3.05 3knlM1 ILE 84 H 0.01 0.07 0.04 -0.55 8.25 7.82 3knlM1 ILE 84 HA 0.00 0.24 0.89 -0.75 4.18 4.56 3knlM1 ILE 84 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 3knlM1 ILE 84 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.25 3knlM1 ILE 84 HG13 0.00 -0.03 0.01 -0.04 1.21 1.15 3knlM1 ILE 84 HG23 0.01 0.00 0.14 -0.04 0.93 1.04 3knlM1 ILE 84 HD13 0.00 0.04 0.03 -0.04 0.88 0.92 3knlM1 GLY 85 H 0.01 0.06 -0.62 -0.55 8.43 7.32 3knlM1 GLY 85 HA2 -0.00 0.13 0.24 -0.51 4.01 3.87 3knlM1 GLY 85 HA3 -0.00 0.09 0.45 -0.51 4.01 4.05 3knlM1 CYS 86 H 0.01 0.23 0.12 -0.55 8.50 8.30 3knlM1 CYS 86 HA 0.03 0.12 0.51 -0.75 4.58 4.49 3knlM1 CYS 86 HB2 0.04 -0.10 0.13 -0.04 2.97 3.00 3knlM1 CYS 86 HB3 0.02 0.05 0.10 -0.04 2.97 3.10 3knlM1 TYR 87 H 0.14 0.14 0.17 -0.55 8.29 8.19 3knlM1 TYR 87 HA -0.02 0.11 0.38 -0.75 4.56 4.28 3knlM1 TYR 87 HB2 -0.02 0.04 0.15 -0.04 3.06 3.19 3knlM1 TYR 87 HB3 -0.02 -0.09 0.16 -0.04 2.98 2.98 3knlM1 TYR 87 HD2 -0.03 -0.01 -0.11 -0.04 7.15 6.97 3knlM1 TYR 87 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.72 3knlM1 ARG 88 H 0.14 0.04 -0.07 -0.55 8.46 8.02 3knlM1 ARG 88 HA -0.09 0.04 0.25 -0.75 4.34 3.78 3knlM1 ARG 88 HB2 0.05 -0.08 0.07 -0.04 1.90 1.89 3knlM1 ARG 88 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 3knlM1 ARG 88 HG2 -0.16 0.06 -0.01 -0.04 1.67 1.52 3knlM1 ARG 88 HG3 -0.13 0.02 0.04 -0.04 1.67 1.57 3knlM1 ARG 88 HD2 -0.04 0.06 -0.01 -0.04 3.22 3.19 3knlM1 ARG 88 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 3knlM1 GLY 89 H -0.04 -0.28 -1.43 -0.55 8.43 6.13 3knlM1 GLY 89 HA2 -0.02 -0.07 0.41 -0.51 4.01 3.81 3knlM1 GLY 89 HA3 -0.03 -0.04 0.40 -0.51 4.01 3.84 3knlM1 LEU 90 H -0.11 0.34 0.05 -0.55 8.37 8.10 3knlM1 LEU 90 HA -0.05 -0.01 0.42 -0.75 4.35 3.95 3knlM1 LEU 90 HB2 -0.19 0.09 0.09 -0.04 1.64 1.58 3knlM1 LEU 90 HB3 -0.11 -0.22 0.19 -0.04 1.64 1.46 3knlM1 LEU 90 HG -0.05 0.07 0.01 -0.04 1.64 1.64 3knlM1 LEU 90 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3knlM1 LEU 90 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 3knlM1 ARG 91 H -0.12 0.06 0.04 -0.55 8.46 7.89 3knlM1 ARG 91 HA -0.10 -0.01 0.23 -0.75 4.34 3.70 3knlM1 ARG 91 HB2 -0.25 0.43 0.22 -0.04 1.90 2.26 3knlM1 ARG 91 HB3 -0.13 0.08 -0.30 -0.04 1.80 1.40 3knlM1 ARG 91 HG2 -0.66 -0.06 -0.40 -0.04 1.67 0.50 3knlM1 ARG 91 HG3 -0.63 -0.09 -0.21 -0.04 1.67 0.69 3knlM1 ARG 91 HD2 -0.15 -0.03 -0.03 -0.04 3.22 2.97 3knlM1 ARG 91 HD3 -0.26 -0.08 -0.06 -0.04 3.22 2.78 3knlM1 HIS 92 H -0.04 1.19 -0.46 -0.55 8.41 8.56 3knlM1 HIS 92 HA -0.03 0.04 0.29 -0.75 4.63 4.16 3knlM1 HIS 92 HB2 -0.04 0.55 0.18 -0.04 3.26 3.91 3knlM1 HIS 92 HB3 -0.03 -0.10 -0.10 -0.04 3.20 2.94 3knlM1 HIS 92 HD2 -0.02 0.03 -0.03 -0.04 6.97 6.90 3knlM1 HIS 92 HE1 -0.00 -0.10 0.02 -0.04 7.75 7.62 3knlM1 ARG 93 H 0.03 0.07 -0.47 -0.55 8.46 7.53 3knlM1 ARG 93 HA 0.01 0.08 0.31 -0.75 4.34 3.98 3knlM1 ARG 93 HB2 -0.03 -0.29 0.15 -0.04 1.90 1.68 3knlM1 ARG 93 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.74 3knlM1 ARG 93 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.56 3knlM1 ARG 93 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 3knlM1 ARG 93 HD2 0.02 0.41 -0.14 -0.04 3.22 3.47 3knlM1 ARG 93 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.04 3knlM1 ARG 94 H -0.02 -0.11 -0.24 -0.55 8.46 7.53 3knlM1 ARG 94 HA -0.01 0.27 1.07 -0.75 4.34 4.91 3knlM1 ARG 94 HB2 -0.02 -0.09 0.16 -0.04 1.90 1.90 3knlM1 ARG 94 HB3 -0.01 0.02 0.13 -0.04 1.80 1.89 3knlM1 ARG 94 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.45 3knlM1 ARG 94 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 3knlM1 ARG 94 HD2 -0.01 0.02 0.02 -0.04 3.22 3.22 3knlM1 ARG 94 HD3 -0.01 0.24 -0.60 -0.04 3.22 2.82 3knlM1 GLY 95 H -0.00 0.31 -0.12 -0.55 8.43 8.08 3knlM1 GLY 95 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 3knlM1 GLY 95 HA3 -0.00 -0.06 0.29 -0.51 4.01 3.73 3knlM1 LEU 96 H -0.00 1.24 0.58 -0.55 8.37 9.64 3knlM1 LEU 96 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 3knlM1 LEU 96 HB2 -0.03 -0.14 0.04 -0.04 1.64 1.47 3knlM1 LEU 96 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 3knlM1 LEU 96 HG -0.01 0.30 0.25 -0.04 1.64 2.14 3knlM1 LEU 96 HD13 -0.01 -0.06 0.05 -0.04 0.93 0.86 3knlM1 LEU 96 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 3knlM1 PRO 97 HA 0.03 0.08 0.44 -0.51 4.44 4.48 3knlM1 PRO 97 HB2 0.02 -0.09 -0.07 -0.04 2.28 2.11 3knlM1 PRO 97 HB3 0.02 -0.01 0.01 -0.04 2.02 1.99 3knlM1 PRO 97 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3knlM1 PRO 97 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 3knlM1 PRO 97 HD2 0.02 0.02 0.14 -0.04 3.68 3.81 3knlM1 PRO 97 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 3knlM1 VAL 98 H 0.03 0.18 0.00 -0.55 8.24 7.90 3knlM1 VAL 98 HA -0.00 0.13 0.92 -0.75 4.13 4.42 3knlM1 VAL 98 HB -0.20 -0.03 0.21 -0.04 2.12 2.07 3knlM1 VAL 98 HG13 -0.21 0.06 0.00 -0.04 0.97 0.78 3knlM1 VAL 98 HG23 -0.12 0.04 -0.26 -0.04 0.95 0.56 3knlM1 ARG 99 H 0.04 0.08 -0.16 -0.55 8.46 7.87 3knlM1 ARG 99 HA 0.02 0.05 0.31 -0.75 4.34 3.96 3knlM1 ARG 99 HB2 0.02 -0.09 -0.35 -0.04 1.90 1.44 3knlM1 ARG 99 HB3 0.01 0.01 0.17 -0.04 1.80 1.96 3knlM1 ARG 99 HG2 0.01 -0.07 0.16 -0.04 1.67 1.73 3knlM1 ARG 99 HG3 0.01 0.45 0.29 -0.04 1.67 2.38 3knlM1 ARG 99 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 3knlM1 ARG 99 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 3knlM1 GLY 100 H 0.06 0.08 0.05 -0.55 8.43 8.08 3knlM1 GLY 100 HA2 0.02 0.00 0.39 -0.51 4.01 3.92 3knlM1 GLY 100 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 3knlM1 GLN 101 H 0.04 0.17 0.08 -0.55 8.47 8.21 3knlM1 GLN 101 HA 0.01 0.20 0.67 -0.75 4.36 4.49 3knlM1 GLN 101 HB2 0.03 0.01 -0.20 -0.04 2.15 1.95 3knlM1 GLN 101 HB3 0.02 0.00 0.07 -0.04 2.02 2.06 3knlM1 GLN 101 HG2 0.01 0.15 -0.10 -0.04 2.40 2.43 3knlM1 GLN 101 HG3 0.02 -0.14 -1.01 -0.04 2.39 1.22 3knlM1 GLN 101 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 3knlM1 GLN 101 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 3knlM1 ARG 102 H 0.01 0.21 0.14 -0.55 8.46 8.26 3knlM1 ARG 102 HA 0.01 0.09 0.84 -0.75 4.34 4.53 3knlM1 ARG 102 HB2 0.01 0.02 0.13 -0.04 1.90 2.01 3knlM1 ARG 102 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 3knlM1 ARG 102 HG2 0.01 0.04 -0.10 -0.04 1.67 1.57 3knlM1 ARG 102 HG3 0.00 0.02 -0.03 -0.04 1.67 1.63 3knlM1 ARG 102 HD2 0.01 -0.09 0.04 -0.04 3.22 3.14 3knlM1 ARG 102 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 3knlM1 THR 103 H 0.01 0.05 0.21 -0.55 8.28 8.00 3knlM1 THR 103 HA 0.01 0.36 0.87 -0.75 4.39 4.88 3knlM1 THR 103 HB 0.01 0.06 0.05 -0.04 4.32 4.41 3knlM1 THR 103 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 3knlM1 ARG 104 H 0.01 -0.08 0.14 -0.55 8.46 7.97 3knlM1 ARG 104 HA 0.01 0.07 0.35 -0.75 4.34 4.02 3knlM1 ARG 104 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 3knlM1 ARG 104 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 3knlM1 ARG 104 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 3knlM1 ARG 104 HG3 0.00 0.03 0.10 -0.04 1.67 1.77 3knlM1 ARG 104 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 3knlM1 ARG 104 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3knlM1 THR 105 H 0.01 0.10 -0.66 -0.55 8.28 7.18 3knlM1 THR 105 HA 0.00 0.16 0.59 -0.75 4.39 4.39 3knlM1 THR 105 HB 0.00 0.02 0.09 -0.04 4.32 4.39 3knlM1 THR 105 HG23 0.00 0.03 -0.38 -0.04 1.22 0.83 3knlM1 ASN 106 H 0.00 0.07 0.10 -0.55 8.53 8.15 3knlM1 ASN 106 HA 0.00 -0.01 0.36 -0.75 4.76 4.36 3knlM1 ASN 106 HB2 0.00 0.13 -0.29 -0.04 2.88 2.67 3knlM1 ASN 106 HB3 0.00 -0.24 0.24 -0.04 2.79 2.76 3knlM1 ASN 106 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 3knlM1 ASN 106 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 3knlM1 ALA 107 H 0.00 0.05 0.22 -0.55 8.40 8.13 3knlM1 ALA 107 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 3knlM1 ALA 107 HB3 0.01 0.15 0.26 -0.04 1.41 1.79 3knlM1 ARG 108 H 0.00 -0.05 -0.09 -0.55 8.46 7.77 3knlM1 ARG 108 HA 0.00 0.29 0.26 -0.75 4.34 4.13 3knlM1 ARG 108 HB2 -0.00 -0.16 0.07 -0.04 1.90 1.77 3knlM1 ARG 108 HB3 -0.00 0.05 0.03 -0.04 1.80 1.83 3knlM1 ARG 108 HG2 -0.00 -0.09 0.00 -0.04 1.67 1.54 3knlM1 ARG 108 HG3 -0.00 0.28 0.02 -0.04 1.67 1.93 3knlM1 ARG 108 HD2 0.00 -0.12 -0.29 -0.04 3.22 2.77 3knlM1 ARG 108 HD3 0.00 -0.15 -0.02 -0.04 3.22 3.01 3knlM1 THR 109 H 0.00 -0.13 -0.85 -0.55 8.28 6.76 3knlM1 THR 109 HA -0.00 0.16 0.54 -0.75 4.39 4.33 3knlM1 THR 109 HB 0.00 -0.01 0.00 -0.04 4.32 4.28 3knlM1 THR 109 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3knlM1 ARG 110 H 0.01 0.18 0.01 -0.55 8.46 8.10 3knlM1 ARG 110 HA 0.00 0.12 0.72 -0.75 4.34 4.43 3knlM1 ARG 110 HB2 0.01 -0.12 0.02 -0.04 1.90 1.78 3knlM1 ARG 110 HB3 0.02 0.69 0.12 -0.04 1.80 2.58 3knlM1 ARG 110 HG2 0.02 0.03 -0.05 -0.04 1.67 1.63 3knlM1 ARG 110 HG3 0.02 -0.17 -0.11 -0.04 1.67 1.36 3knlM1 ARG 110 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 3knlM1 ARG 110 HD3 0.03 -0.22 0.02 -0.04 3.22 3.01 3knlM1 LYS 111 H 0.00 0.19 -0.62 -0.55 8.42 7.44 3knlM1 LYS 111 HA -0.00 0.05 0.69 -0.75 4.32 4.31 3knlM1 LYS 111 HB2 0.00 -0.03 -0.05 -0.04 1.87 1.75 3knlM1 LYS 111 HB3 0.00 0.03 -0.07 -0.04 1.79 1.70 3knlM1 LYS 111 HG2 0.00 0.00 -0.12 -0.04 1.46 1.30 3knlM1 LYS 111 HG3 0.00 -0.04 -0.30 -0.04 1.46 1.08 3knlM1 LYS 111 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 3knlM1 LYS 111 HD3 0.00 0.03 -0.15 -0.04 1.68 1.53 3knlM1 LYS 111 HE2 0.00 0.03 -0.09 -0.04 2.99 2.90 3knlM1 LYS 111 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 3knlM1 GLY 112 H -0.00 0.02 -0.03 -0.55 8.43 7.87 3knlM1 GLY 112 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 3knlM1 GLY 112 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 3knlM1 PRO 113 HA -0.00 0.03 0.34 -0.51 4.44 4.29 3knlM1 PRO 113 HB2 -0.00 0.03 0.18 -0.04 2.28 2.44 3knlM1 PRO 113 HB3 -0.00 -0.03 0.19 -0.04 2.02 2.13 3knlM1 PRO 113 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 3knlM1 PRO 113 HG3 -0.01 0.03 0.13 -0.04 2.03 2.15 3knlM1 PRO 113 HD2 -0.01 0.07 0.13 -0.04 3.68 3.83 3knlM1 PRO 113 HD3 -0.01 0.13 0.20 -0.04 3.65 3.94 3knlM1 ARG 114 H -0.00 0.09 0.14 -0.55 8.46 8.14 3knlM1 ARG 114 HA -0.00 0.31 0.98 -0.75 4.34 4.87 3knlM1 ARG 114 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 3knlM1 ARG 114 HB3 -0.00 -0.17 0.12 -0.04 1.80 1.71 3knlM1 ARG 114 HG2 -0.00 -0.03 -0.28 -0.04 1.67 1.32 3knlM1 ARG 114 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 3knlM1 ARG 114 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.17 3knlM1 ARG 114 HD3 -0.00 0.19 0.03 -0.04 3.22 3.40 3knlM1 LYS 115 H -0.00 0.06 0.17 -0.55 8.42 8.10 3knlM1 LYS 115 HA -0.00 0.17 0.70 -0.75 4.32 4.43 3knlM1 LYS 115 HB2 -0.00 0.04 -0.08 -0.04 1.87 1.79 3knlM1 LYS 115 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 3knlM1 LYS 115 HG2 -0.00 -0.01 -0.12 -0.04 1.46 1.29 3knlM1 LYS 115 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.37 3knlM1 LYS 115 HD2 -0.00 0.24 -0.76 -0.04 1.69 1.13 3knlM1 LYS 115 HD3 -0.00 -0.04 -0.60 -0.04 1.68 0.99 3knlM1 LYS 115 HE2 -0.00 0.14 -0.38 -0.04 2.99 2.71 3knlM1 LYS 115 HE3 -0.00 -0.01 -0.19 -0.04 2.99 2.75 3knlM1 THR 116 H -0.00 -0.09 0.11 -0.55 8.28 7.74 3knlM1 THR 116 HA -0.00 0.04 0.38 -0.75 4.39 4.06 3knlM1 THR 116 HB -0.00 -0.07 -0.05 -0.04 4.32 4.15 3knlM1 THR 116 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 3knlM1 VAL 117 H -0.00 -0.04 0.13 -0.55 8.24 7.78 3knlM1 VAL 117 HA -0.00 -0.13 0.47 -0.75 4.13 3.71 3knlM1 VAL 117 HB -0.00 0.14 -0.32 -0.04 2.12 1.90 3knlM1 VAL 117 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 3knlM1 VAL 117 HG23 -0.00 0.07 0.07 -0.04 0.95 1.05 3knlM1 ALA 118 H -0.00 0.03 0.14 -0.55 8.40 8.02 3knlM1 ALA 118 HA -0.00 -0.07 0.35 -0.75 4.34 3.87 3knlM1 ALA 118 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3knlM1 GLY 119 H -0.00 0.03 0.14 -0.55 8.43 8.05 3knlM1 GLY 119 HA2 0.00 0.22 0.88 -0.51 4.01 4.60 3knlM1 GLY 119 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 3knlM1 LYS 120 H 0.00 0.13 0.17 -0.55 8.42 8.16 3knlM1 LYS 120 HA 0.00 0.05 0.65 -0.75 4.32 4.27 3knlM1 LYS 120 HB2 0.00 -0.03 0.17 -0.04 1.87 1.98 3knlM1 LYS 120 HB3 0.00 0.12 0.04 -0.04 1.79 1.91 3knlM1 LYS 120 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 3knlM1 LYS 120 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 3knlM1 LYS 120 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 3knlM1 LYS 120 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 3knlM1 LYS 120 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3knlM1 LYS 120 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3knlM1 LYS 121 H 0.00 0.06 0.14 -0.55 8.42 8.07 3knlM1 LYS 121 HA -0.00 0.13 0.57 -0.75 4.32 4.26 3knlM1 LYS 121 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.93 3knlM1 LYS 121 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.88 3knlM1 LYS 121 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 3knlM1 LYS 121 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.31 3knlM1 LYS 121 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 3knlM1 LYS 121 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 3knlM1 LYS 121 HE2 -0.00 0.15 0.07 -0.04 2.99 3.16 3knlM1 LYS 121 HE3 -0.00 -0.03 0.08 -0.04 2.99 3.00 3knlM1 LYS 122 H -0.00 0.15 0.05 -0.55 8.42 8.07 3knlM1 LYS 122 HA 0.00 0.16 0.65 -0.75 4.32 4.38 3knlM1 LYS 122 HB2 -0.00 -0.06 -0.16 -0.04 1.87 1.61 3knlM1 LYS 122 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.74 3knlM1 LYS 122 HG2 -0.00 0.08 0.04 -0.04 1.46 1.54 3knlM1 LYS 122 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 3knlM1 LYS 122 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 3knlM1 LYS 122 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 3knlM1 LYS 122 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 3knlM1 LYS 122 HE3 0.00 0.01 0.00 -0.04 2.99 2.96