============================================================================= 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 0.840 166.565 17.824 -26.217 -99.200 -91.000 TYR 22 0.840 169.868 10.918 -15.052 -99.200 -91.000 TYR 58 0.840 185.793 18.824 -21.263 -99.200 -91.000 TRP 63 1.040 180.899 16.593 -16.897 -99.200 -91.000 TRP6 63 1.020 181.522 18.557 -15.741 -99.200 -91.000 TYR 86 0.840 161.825 11.587 8.697 -99.200 -91.000 HIS 91 0.900 164.223 8.574 -0.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huwM1 ALA 2 HA 0.02 -0.06 0.06 -0.75 4.34 3.61 3huwM1 ALA 2 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 3huwM1 ARG 3 H 0.02 0.11 0.03 -0.55 8.46 8.06 3huwM1 ARG 3 HA 0.03 0.16 0.09 -0.75 4.34 3.87 3huwM1 ARG 3 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 3huwM1 ARG 3 HB3 0.02 -0.12 0.03 -0.04 1.80 1.70 3huwM1 ARG 3 HG2 0.02 0.08 -0.02 -0.04 1.67 1.71 3huwM1 ARG 3 HG3 0.02 -0.01 0.09 -0.04 1.67 1.72 3huwM1 ARG 3 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 3huwM1 ARG 3 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 3huwM1 ILE 4 H 0.04 0.42 -0.13 -0.55 8.25 8.03 3huwM1 ILE 4 HA 0.04 0.16 0.67 -0.75 4.18 4.29 3huwM1 ILE 4 HB 0.06 0.06 0.09 -0.04 1.89 2.05 3huwM1 ILE 4 HG12 0.05 -0.08 -0.20 -0.04 1.49 1.21 3huwM1 ILE 4 HG13 0.05 0.18 -0.08 -0.04 1.21 1.32 3huwM1 ILE 4 HG23 0.06 -0.04 0.01 -0.04 0.93 0.91 3huwM1 ILE 4 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 3huwM1 ALA 5 H 0.06 0.16 0.07 -0.55 8.40 8.14 3huwM1 ALA 5 HA 0.05 0.04 0.46 -0.75 4.34 4.14 3huwM1 ALA 5 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 3huwM1 GLY 6 H 0.03 0.15 0.31 -0.55 8.43 8.37 3huwM1 GLY 6 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 3huwM1 GLY 6 HA3 0.04 0.14 0.68 -0.51 4.01 4.35 3huwM1 VAL 7 H 0.03 0.25 0.04 -0.55 8.24 8.02 3huwM1 VAL 7 HA 0.03 0.04 0.15 -0.75 4.13 3.59 3huwM1 VAL 7 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3huwM1 VAL 7 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 3huwM1 VAL 7 HG23 0.01 -0.02 -0.33 -0.04 0.95 0.57 3huwM1 GLU 8 H 0.04 0.12 -1.06 -0.55 8.60 7.15 3huwM1 GLU 8 HA 0.03 -0.02 0.44 -0.75 4.29 3.98 3huwM1 GLU 8 HB2 0.06 0.00 0.06 -0.04 2.09 2.17 3huwM1 GLU 8 HB3 0.04 -0.00 0.04 -0.04 1.99 2.03 3huwM1 GLU 8 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 3huwM1 GLU 8 HG3 0.04 0.04 -0.19 -0.04 2.34 2.19 3huwM1 ILE 9 H 0.02 0.08 0.21 -0.55 8.25 8.01 3huwM1 ILE 9 HA 0.04 0.48 0.96 -0.75 4.18 4.91 3huwM1 ILE 9 HB 0.02 -0.12 0.12 -0.04 1.89 1.87 3huwM1 ILE 9 HG12 0.02 -0.05 -0.56 -0.04 1.49 0.86 3huwM1 ILE 9 HG13 0.02 0.39 -0.15 -0.04 1.21 1.43 3huwM1 ILE 9 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 3huwM1 ILE 9 HD13 0.01 -0.05 -0.00 -0.04 0.88 0.80 3huwM1 PRO 10 HA 0.13 0.07 0.61 -0.51 4.44 4.75 3huwM1 PRO 10 HB2 0.15 -0.17 0.16 -0.04 2.28 2.37 3huwM1 PRO 10 HB3 0.22 0.18 0.10 -0.04 2.02 2.48 3huwM1 PRO 10 HG2 0.06 -0.10 -0.15 -0.04 2.03 1.80 3huwM1 PRO 10 HG3 0.07 0.06 -0.08 -0.04 2.03 2.05 3huwM1 PRO 10 HD2 0.05 0.56 0.34 -0.04 3.68 4.59 3huwM1 PRO 10 HD3 0.07 0.27 0.14 -0.04 3.65 4.09 3huwM1 ARG 11 H 0.11 0.20 0.19 -0.55 8.46 8.41 3huwM1 ARG 11 HA 0.04 0.00 0.30 -0.75 4.34 3.93 3huwM1 ARG 11 HB2 0.04 0.59 0.07 -0.04 1.90 2.56 3huwM1 ARG 11 HB3 0.04 -0.03 -0.23 -0.04 1.80 1.54 3huwM1 ARG 11 HG2 0.02 -0.15 0.10 -0.04 1.67 1.60 3huwM1 ARG 11 HG3 0.02 0.01 0.08 -0.04 1.67 1.73 3huwM1 ARG 11 HD2 0.02 0.13 -0.02 -0.04 3.22 3.30 3huwM1 ARG 11 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13 3huwM1 ASN 12 H 0.03 0.15 0.10 -0.55 8.53 8.26 3huwM1 ASN 12 HA 0.02 -0.05 0.35 -0.75 4.76 4.33 3huwM1 ASN 12 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 3huwM1 ASN 12 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3huwM1 ASN 12 HD21 0.04 0.01 -0.15 -0.04 7.03 6.89 3huwM1 ASN 12 HD22 0.04 -0.03 -0.12 -0.04 7.74 7.59 3huwM1 LYS 13 H 0.03 0.21 -0.59 -0.55 8.42 7.51 3huwM1 LYS 13 HA 0.01 0.17 0.82 -0.75 4.32 4.57 3huwM1 LYS 13 HB2 0.02 0.06 0.05 -0.04 1.87 1.96 3huwM1 LYS 13 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 3huwM1 LYS 13 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 3huwM1 LYS 13 HG3 0.04 0.04 -0.19 -0.04 1.46 1.30 3huwM1 LYS 13 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3huwM1 LYS 13 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 3huwM1 LYS 13 HE2 0.13 0.05 -0.01 -0.04 2.99 3.11 3huwM1 LYS 13 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3huwM1 ARG 14 H -0.01 0.10 0.11 -0.55 8.46 8.10 3huwM1 ARG 14 HA -0.01 0.42 0.38 -0.75 4.34 4.39 3huwM1 ARG 14 HB2 -0.02 -0.02 0.03 -0.04 1.90 1.85 3huwM1 ARG 14 HB3 -0.01 0.23 0.07 -0.04 1.80 2.05 3huwM1 ARG 14 HG2 -0.02 -0.09 0.18 -0.04 1.67 1.70 3huwM1 ARG 14 HG3 -0.03 -0.11 0.03 -0.04 1.67 1.52 3huwM1 ARG 14 HD2 -0.01 0.12 0.08 -0.04 3.22 3.36 3huwM1 ARG 14 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.20 3huwM1 VAL 15 H -0.01 0.52 0.21 -0.55 8.24 8.42 3huwM1 VAL 15 HA -0.01 0.04 0.35 -0.75 4.13 3.76 3huwM1 VAL 15 HB 0.01 0.01 -0.10 -0.04 2.12 1.99 3huwM1 VAL 15 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 3huwM1 VAL 15 HG23 -0.00 0.03 0.04 -0.04 0.95 0.99 3huwM1 ASP 16 H -0.02 0.28 -0.12 -0.55 8.40 8.00 3huwM1 ASP 16 HA -0.02 0.09 0.28 -0.75 4.63 4.23 3huwM1 ASP 16 HB2 -0.03 0.03 -0.05 -0.04 2.71 2.61 3huwM1 ASP 16 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 3huwM1 VAL 17 H -0.08 0.15 -0.25 -0.55 8.24 7.51 3huwM1 VAL 17 HA -0.14 0.05 0.47 -0.75 4.13 3.77 3huwM1 VAL 17 HB -0.19 0.08 -0.03 -0.04 2.12 1.94 3huwM1 VAL 17 HG13 -0.28 -0.00 -0.03 -0.04 0.97 0.62 3huwM1 VAL 17 HG23 -0.08 -0.01 -0.01 -0.04 0.95 0.81 3huwM1 ALA 18 H -0.12 0.38 -0.16 -0.55 8.40 7.95 3huwM1 ALA 18 HA -0.24 -0.02 0.35 -0.75 4.34 3.68 3huwM1 ALA 18 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 3huwM1 LEU 19 H -0.05 0.73 -0.32 -0.55 8.37 8.19 3huwM1 LEU 19 HA 0.03 0.06 0.29 -0.75 4.35 3.98 3huwM1 LEU 19 HB2 -0.01 0.14 0.01 -0.04 1.64 1.75 3huwM1 LEU 19 HB3 0.02 -0.06 -0.16 -0.04 1.64 1.39 3huwM1 LEU 19 HG 0.06 -0.03 -0.07 -0.04 1.64 1.55 3huwM1 LEU 19 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 3huwM1 LEU 19 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.62 3huwM1 THR 20 H -0.09 0.18 -0.31 -0.55 8.28 7.52 3huwM1 THR 20 HA -0.03 0.19 0.23 -0.75 4.39 4.02 3huwM1 THR 20 HB -0.18 0.08 0.03 -0.04 4.32 4.21 3huwM1 THR 20 HG23 -0.03 -0.08 0.05 -0.04 1.22 1.12 3huwM1 TYR 21 H -0.07 0.27 -0.64 -0.55 8.29 7.30 3huwM1 TYR 21 HA 0.02 -0.07 0.37 -0.75 4.56 4.12 3huwM1 TYR 21 HB2 0.01 0.36 0.17 -0.04 3.06 3.56 3huwM1 TYR 21 HB3 0.02 -0.06 0.12 -0.04 2.98 3.02 3huwM1 TYR 21 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 3huwM1 TYR 21 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 3huwM1 ILE 22 H 0.12 1.18 0.34 -0.55 8.25 9.33 3huwM1 ILE 22 HA 0.10 0.01 0.51 -0.75 4.18 4.05 3huwM1 ILE 22 HB 0.04 0.04 -0.09 -0.04 1.89 1.83 3huwM1 ILE 22 HG12 0.08 -0.04 0.07 -0.04 1.49 1.57 3huwM1 ILE 22 HG13 0.09 0.18 -0.85 -0.04 1.21 0.59 3huwM1 ILE 22 HG23 0.06 -0.05 -0.20 -0.04 0.93 0.69 3huwM1 ILE 22 HD13 0.06 -0.05 -0.05 -0.04 0.88 0.80 3huwM1 TYR 23 H 0.17 0.19 0.09 -0.55 8.29 8.20 3huwM1 TYR 23 HA -0.01 0.16 0.75 -0.75 4.56 4.71 3huwM1 TYR 23 HB2 -0.00 0.08 0.12 -0.04 3.06 3.22 3huwM1 TYR 23 HB3 0.00 -0.07 0.30 -0.04 2.98 3.17 3huwM1 TYR 23 HD2 -0.01 -0.08 0.09 -0.04 7.15 7.12 3huwM1 TYR 23 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 3huwM1 GLY 24 H -0.17 0.24 0.12 -0.55 8.43 8.08 3huwM1 GLY 24 HA2 -0.35 0.01 0.27 -0.51 4.01 3.43 3huwM1 GLY 24 HA3 -0.20 0.14 0.67 -0.51 4.01 4.11 3huwM1 ILE 25 H -0.10 0.28 -0.05 -0.55 8.25 7.83 3huwM1 ILE 25 HA -0.21 0.10 0.84 -0.75 4.18 4.15 3huwM1 ILE 25 HB -0.02 0.16 -0.05 -0.04 1.89 1.94 3huwM1 ILE 25 HG12 0.03 0.03 -0.20 -0.04 1.49 1.31 3huwM1 ILE 25 HG13 -0.05 0.00 -0.19 -0.04 1.21 0.93 3huwM1 ILE 25 HG23 -0.03 -0.08 -0.60 -0.04 0.93 0.18 3huwM1 ILE 25 HD13 -0.04 0.03 -0.69 -0.04 0.88 0.15 3huwM1 GLY 26 H -0.19 0.07 0.05 -0.55 8.43 7.81 3huwM1 GLY 26 HA2 -0.07 0.29 0.82 -0.51 4.01 4.55 3huwM1 GLY 26 HA3 -0.10 -0.01 0.34 -0.51 4.01 3.73 3huwM1 LYS 27 H -0.05 0.20 0.15 -0.55 8.42 8.16 3huwM1 LYS 27 HA -0.05 0.14 0.29 -0.75 4.32 3.95 3huwM1 LYS 27 HB2 -0.04 0.04 0.15 -0.04 1.87 1.99 3huwM1 LYS 27 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.75 3huwM1 LYS 27 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 3huwM1 LYS 27 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.38 3huwM1 LYS 27 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 3huwM1 LYS 27 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 3huwM1 LYS 27 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 3huwM1 LYS 27 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.87 3huwM1 ALA 28 H -0.07 0.02 -0.47 -0.55 8.40 7.33 3huwM1 ALA 28 HA -0.03 0.13 0.52 -0.75 4.34 4.21 3huwM1 ALA 28 HB3 -0.07 0.02 0.07 -0.04 1.41 1.38 3huwM1 ARG 29 H -0.18 0.09 0.04 -0.55 8.46 7.86 3huwM1 ARG 29 HA -0.10 0.05 0.29 -0.75 4.34 3.83 3huwM1 ARG 29 HB2 -0.37 -0.13 0.13 -0.04 1.90 1.50 3huwM1 ARG 29 HB3 -0.50 0.11 0.08 -0.04 1.80 1.45 3huwM1 ARG 29 HG2 -1.17 0.01 0.05 -0.04 1.67 0.51 3huwM1 ARG 29 HG3 -0.60 -0.10 0.07 -0.04 1.67 1.01 3huwM1 ARG 29 HD2 -0.98 0.26 0.11 -0.04 3.22 2.58 3huwM1 ARG 29 HD3 -3.27 0.03 0.01 -0.04 3.22 -0.05 3huwM1 ALA 30 H -0.04 0.11 -1.24 -0.55 8.40 6.68 3huwM1 ALA 30 HA 0.06 0.15 0.68 -0.75 4.34 4.47 3huwM1 ALA 30 HB3 -0.02 0.05 -0.08 -0.04 1.41 1.32 3huwM1 LYS 31 H 0.01 0.56 0.19 -0.55 8.42 8.62 3huwM1 LYS 31 HA 0.02 0.05 0.71 -0.75 4.32 4.36 3huwM1 LYS 31 HB2 0.01 0.08 0.25 -0.04 1.87 2.17 3huwM1 LYS 31 HB3 0.02 -0.06 0.14 -0.04 1.79 1.84 3huwM1 LYS 31 HG2 -0.00 -0.09 0.06 -0.04 1.46 1.39 3huwM1 LYS 31 HG3 -0.01 0.28 0.15 -0.04 1.46 1.84 3huwM1 LYS 31 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 3huwM1 LYS 31 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 3huwM1 LYS 31 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 3huwM1 LYS 31 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 3huwM1 GLU 32 H 0.08 0.41 -0.11 -0.55 8.60 8.44 3huwM1 GLU 32 HA 0.10 0.11 0.65 -0.75 4.29 4.39 3huwM1 GLU 32 HB2 0.11 -0.02 -0.02 -0.04 2.09 2.12 3huwM1 GLU 32 HB3 0.20 0.03 -0.06 -0.04 1.99 2.12 3huwM1 GLU 32 HG2 0.19 -0.02 0.14 -0.04 2.34 2.62 3huwM1 GLU 32 HG3 0.15 -0.01 0.02 -0.04 2.34 2.45 3huwM1 ALA 33 H 0.15 0.11 -0.65 -0.55 8.40 7.47 3huwM1 ALA 33 HA 0.40 0.17 0.66 -0.75 4.34 4.82 3huwM1 ALA 33 HB3 0.28 0.09 0.08 -0.04 1.41 1.82 3huwM1 LEU 34 H 0.07 0.16 -0.23 -0.55 8.37 7.83 3huwM1 LEU 34 HA 0.01 0.21 0.55 -0.75 4.35 4.36 3huwM1 LEU 34 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3huwM1 LEU 34 HB3 0.01 0.03 -0.09 -0.04 1.64 1.54 3huwM1 LEU 34 HG 0.03 0.09 -0.10 -0.04 1.64 1.61 3huwM1 LEU 34 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 3huwM1 LEU 34 HD23 0.01 0.00 -0.13 -0.04 0.89 0.72 3huwM1 GLU 35 H 0.03 0.23 -0.14 -0.55 8.60 8.17 3huwM1 GLU 35 HA -0.01 0.08 0.52 -0.75 4.29 4.12 3huwM1 GLU 35 HB2 0.01 0.00 0.12 -0.04 2.09 2.17 3huwM1 GLU 35 HB3 0.02 0.06 0.15 -0.04 1.99 2.17 3huwM1 GLU 35 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 3huwM1 GLU 35 HG3 0.02 0.05 -0.31 -0.04 2.34 2.05 3huwM1 LYS 36 H -0.01 0.15 -0.60 -0.55 8.42 7.40 3huwM1 LYS 36 HA -0.08 0.08 0.39 -0.75 4.32 3.96 3huwM1 LYS 36 HB2 -0.19 0.10 0.01 -0.04 1.87 1.75 3huwM1 LYS 36 HB3 -0.38 -0.01 0.16 -0.04 1.79 1.51 3huwM1 LYS 36 HG2 0.10 0.08 0.05 -0.04 1.46 1.65 3huwM1 LYS 36 HG3 0.26 0.01 0.07 -0.04 1.46 1.76 3huwM1 LYS 36 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 3huwM1 LYS 36 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 3huwM1 LYS 36 HE2 -0.02 0.02 0.07 -0.04 2.99 3.03 3huwM1 LYS 36 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 3huwM1 THR 37 H -0.09 0.10 -0.91 -0.55 8.28 6.83 3huwM1 THR 37 HA -0.14 0.11 0.50 -0.75 4.39 4.10 3huwM1 THR 37 HB -0.10 -0.07 0.07 -0.04 4.32 4.18 3huwM1 THR 37 HG23 -0.32 0.02 -0.24 -0.04 1.22 0.64 3huwM1 GLY 38 H -0.06 0.18 -0.09 -0.55 8.43 7.92 3huwM1 GLY 38 HA2 -0.02 0.00 0.42 -0.51 4.01 3.89 3huwM1 GLY 38 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.78 3huwM1 ILE 39 H -0.02 0.30 0.02 -0.55 8.25 8.00 3huwM1 ILE 39 HA -0.01 0.17 0.87 -0.75 4.18 4.44 3huwM1 ILE 39 HB -0.01 -0.05 -0.14 -0.04 1.89 1.66 3huwM1 ILE 39 HG12 -0.02 0.05 -0.15 -0.04 1.49 1.32 3huwM1 ILE 39 HG13 -0.03 0.04 -0.46 -0.04 1.21 0.71 3huwM1 ILE 39 HG23 -0.00 -0.02 0.00 -0.04 0.93 0.87 3huwM1 ILE 39 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 3huwM1 ASN 40 H -0.01 0.16 0.09 -0.55 8.53 8.22 3huwM1 ASN 40 HA -0.00 0.23 0.76 -0.75 4.76 4.99 3huwM1 ASN 40 HB2 -0.00 0.07 0.06 -0.04 2.88 2.97 3huwM1 ASN 40 HB3 -0.00 0.00 0.18 -0.04 2.79 2.93 3huwM1 ASN 40 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 3huwM1 ASN 40 HD22 -0.00 0.13 0.07 -0.04 7.74 7.90 3huwM1 PRO 41 HA -0.00 0.03 0.37 -0.51 4.44 4.33 3huwM1 PRO 41 HB2 -0.00 -0.02 0.11 -0.04 2.28 2.33 3huwM1 PRO 41 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 3huwM1 PRO 41 HG2 0.00 0.06 0.11 -0.04 2.03 2.15 3huwM1 PRO 41 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 3huwM1 PRO 41 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 3huwM1 PRO 41 HD3 -0.00 0.63 0.41 -0.04 3.65 4.65 3huwM1 ALA 42 H -0.00 0.11 -0.17 -0.55 8.40 7.79 3huwM1 ALA 42 HA -0.01 0.02 0.38 -0.75 4.34 3.98 3huwM1 ALA 42 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 3huwM1 THR 43 H -0.00 0.32 -0.41 -0.55 8.28 7.64 3huwM1 THR 43 HA -0.00 -0.03 0.32 -0.75 4.39 3.93 3huwM1 THR 43 HB 0.00 0.15 0.01 -0.04 4.32 4.44 3huwM1 THR 43 HG23 -0.00 -0.05 0.07 -0.04 1.22 1.20 3huwM1 ARG 44 H 0.00 0.10 0.11 -0.55 8.46 8.11 3huwM1 ARG 44 HA 0.00 0.13 0.17 -0.75 4.34 3.89 3huwM1 ARG 44 HB2 0.01 0.02 0.01 -0.04 1.90 1.89 3huwM1 ARG 44 HB3 0.01 -0.09 -0.13 -0.04 1.80 1.55 3huwM1 ARG 44 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 3huwM1 ARG 44 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 3huwM1 ARG 44 HD2 0.01 0.12 -0.05 -0.04 3.22 3.25 3huwM1 ARG 44 HD3 0.01 -0.09 -0.48 -0.04 3.22 2.62 3huwM1 VAL 45 H 0.01 0.44 0.06 -0.55 8.24 8.20 3huwM1 VAL 45 HA 0.01 0.09 0.24 -0.75 4.13 3.73 3huwM1 VAL 45 HB 0.02 -0.18 -0.01 -0.04 2.12 1.91 3huwM1 VAL 45 HG13 0.02 0.05 -0.09 -0.04 0.97 0.91 3huwM1 VAL 45 HG23 0.02 0.09 -0.05 -0.04 0.95 0.96 3huwM1 LYS 46 H 0.01 -0.06 -0.64 -0.55 8.42 7.19 3huwM1 LYS 46 HA 0.01 0.15 0.41 -0.75 4.32 4.14 3huwM1 LYS 46 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 3huwM1 LYS 46 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 3huwM1 LYS 46 HG2 0.01 -0.15 -0.04 -0.04 1.46 1.24 3huwM1 LYS 46 HG3 0.01 0.06 -0.12 -0.04 1.46 1.37 3huwM1 LYS 46 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 3huwM1 LYS 46 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 3huwM1 LYS 46 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 3huwM1 LYS 46 HE3 0.01 -0.08 0.09 -0.04 2.99 2.97 3huwM1 ASP 47 H 0.01 0.40 -0.94 -0.55 8.40 7.32 3huwM1 ASP 47 HA 0.01 -0.05 0.37 -0.75 4.63 4.21 3huwM1 ASP 47 HB2 0.00 -0.08 -0.03 -0.04 2.71 2.57 3huwM1 ASP 47 HB3 0.00 0.11 0.18 -0.04 2.70 2.95 3huwM1 LEU 48 H 0.00 0.14 -0.03 -0.55 8.37 7.94 3huwM1 LEU 48 HA 0.00 -0.05 0.38 -0.75 4.35 3.93 3huwM1 LEU 48 HB2 0.00 -0.07 -0.04 -0.04 1.64 1.49 3huwM1 LEU 48 HB3 0.00 0.16 0.27 -0.04 1.64 2.03 3huwM1 LEU 48 HG 0.01 -0.02 -0.14 -0.04 1.64 1.45 3huwM1 LEU 48 HD13 0.01 0.07 -0.19 -0.04 0.93 0.78 3huwM1 LEU 48 HD23 0.01 -0.05 -0.12 -0.04 0.89 0.69 3huwM1 THR 49 H 0.00 0.15 0.13 -0.55 8.28 8.01 3huwM1 THR 49 HA 0.00 0.08 0.39 -0.75 4.39 4.11 3huwM1 THR 49 HB -0.00 -0.19 0.13 -0.04 4.32 4.21 3huwM1 THR 49 HG23 -0.00 -0.14 0.08 -0.04 1.22 1.12 3huwM1 GLU 50 H 0.00 0.17 0.21 -0.55 8.60 8.44 3huwM1 GLU 50 HA 0.01 0.16 0.44 -0.75 4.29 4.14 3huwM1 GLU 50 HB2 0.00 -0.05 0.18 -0.04 2.09 2.18 3huwM1 GLU 50 HB3 0.00 0.04 -0.01 -0.04 1.99 1.99 3huwM1 GLU 50 HG2 0.01 0.05 0.11 -0.04 2.34 2.47 3huwM1 GLU 50 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 3huwM1 ALA 51 H 0.00 -0.03 -0.47 -0.55 8.40 7.36 3huwM1 ALA 51 HA -0.00 0.08 0.42 -0.75 4.34 4.09 3huwM1 ALA 51 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3huwM1 GLU 52 H -0.00 0.02 -0.15 -0.55 8.60 7.93 3huwM1 GLU 52 HA -0.01 0.09 0.29 -0.75 4.29 3.91 3huwM1 GLU 52 HB2 0.00 0.10 -0.12 -0.04 2.09 2.03 3huwM1 GLU 52 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.96 3huwM1 GLU 52 HG2 -0.01 0.07 0.05 -0.04 2.34 2.42 3huwM1 GLU 52 HG3 -0.00 -0.16 0.09 -0.04 2.34 2.23 3huwM1 VAL 53 H 0.01 0.48 -0.30 -0.55 8.24 7.87 3huwM1 VAL 53 HA 0.02 0.05 0.37 -0.75 4.13 3.81 3huwM1 VAL 53 HB 0.01 0.03 0.10 -0.04 2.12 2.23 3huwM1 VAL 53 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3huwM1 VAL 53 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 3huwM1 VAL 54 H 0.01 0.70 0.00 -0.55 8.24 8.40 3huwM1 VAL 54 HA 0.02 0.04 0.40 -0.75 4.13 3.84 3huwM1 VAL 54 HB 0.01 -0.01 0.23 -0.04 2.12 2.30 3huwM1 VAL 54 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3huwM1 VAL 54 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 3huwM1 ARG 55 H 0.00 0.79 0.07 -0.55 8.46 8.77 3huwM1 ARG 55 HA 0.01 0.02 0.43 -0.75 4.34 4.04 3huwM1 ARG 55 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 3huwM1 ARG 55 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.79 3huwM1 ARG 55 HG2 -0.01 0.20 0.02 -0.04 1.67 1.83 3huwM1 ARG 55 HG3 -0.05 -0.00 -0.17 -0.04 1.67 1.41 3huwM1 ARG 55 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 3huwM1 ARG 55 HD3 -0.02 -0.11 -0.23 -0.04 3.22 2.82 3huwM1 LEU 56 H 0.02 0.19 -0.95 -0.55 8.37 7.08 3huwM1 LEU 56 HA 0.04 0.03 0.53 -0.75 4.35 4.20 3huwM1 LEU 56 HB2 0.02 0.63 0.28 -0.04 1.64 2.52 3huwM1 LEU 56 HB3 0.04 0.20 0.18 -0.04 1.64 2.01 3huwM1 LEU 56 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 3huwM1 LEU 56 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.84 3huwM1 LEU 56 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 3huwM1 ARG 57 H 0.04 0.65 0.11 -0.55 8.46 8.71 3huwM1 ARG 57 HA 0.06 -0.08 0.39 -0.75 4.34 3.97 3huwM1 ARG 57 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 3huwM1 ARG 57 HB3 0.03 0.06 0.04 -0.04 1.80 1.89 3huwM1 ARG 57 HG2 0.04 -0.06 0.01 -0.04 1.67 1.62 3huwM1 ARG 57 HG3 0.04 -0.16 -0.16 -0.04 1.67 1.35 3huwM1 ARG 57 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 3huwM1 ARG 57 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.11 3huwM1 GLU 58 H 0.05 0.07 -1.00 -0.55 8.60 7.17 3huwM1 GLU 58 HA 0.04 0.02 0.43 -0.75 4.29 4.02 3huwM1 GLU 58 HB2 0.04 0.35 0.19 -0.04 2.09 2.63 3huwM1 GLU 58 HB3 0.05 -0.03 0.00 -0.04 1.99 1.98 3huwM1 GLU 58 HG2 0.02 0.20 -0.11 -0.04 2.34 2.41 3huwM1 GLU 58 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 3huwM1 TYR 59 H 0.16 0.46 0.00 -0.55 8.29 8.36 3huwM1 TYR 59 HA -0.08 0.01 0.33 -0.75 4.56 4.06 3huwM1 TYR 59 HB2 -0.02 0.18 0.24 -0.04 3.06 3.43 3huwM1 TYR 59 HB3 0.01 -0.22 0.24 -0.04 2.98 2.97 3huwM1 TYR 59 HD2 -0.02 -0.03 0.05 -0.04 7.15 7.11 3huwM1 TYR 59 HE2 -0.05 -0.00 0.04 -0.04 6.85 6.79 3huwM1 VAL 60 H 0.24 0.28 0.01 -0.55 8.24 8.22 3huwM1 VAL 60 HA 0.22 -0.01 0.31 -0.75 4.13 3.90 3huwM1 VAL 60 HB 0.11 -0.07 0.05 -0.04 2.12 2.17 3huwM1 VAL 60 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 3huwM1 VAL 60 HG23 0.16 0.06 0.06 -0.04 0.95 1.19 3huwM1 GLU 61 H 0.07 0.20 -0.25 -0.55 8.60 8.07 3huwM1 GLU 61 HA 0.06 -0.03 0.41 -0.75 4.29 3.98 3huwM1 GLU 61 HB2 0.03 0.30 0.19 -0.04 2.09 2.58 3huwM1 GLU 61 HB3 0.03 -0.07 0.05 -0.04 1.99 1.95 3huwM1 GLU 61 HG2 0.04 -0.08 0.11 -0.04 2.34 2.37 3huwM1 GLU 61 HG3 0.05 -0.08 0.13 -0.04 2.34 2.40 3huwM1 ASN 62 H -0.03 0.59 0.05 -0.55 8.53 8.60 3huwM1 ASN 62 HA -0.04 0.09 0.80 -0.75 4.76 4.85 3huwM1 ASN 62 HB2 -0.06 0.04 0.04 -0.04 2.88 2.86 3huwM1 ASN 62 HB3 -0.06 -0.09 0.08 -0.04 2.79 2.67 3huwM1 ASN 62 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3huwM1 ASN 62 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.65 3huwM1 THR 63 H -0.27 0.91 -0.02 -0.55 8.28 8.35 3huwM1 THR 63 HA -0.68 -0.04 0.40 -0.75 4.39 3.32 3huwM1 THR 63 HB -1.25 0.05 -0.10 -0.04 4.32 2.98 3huwM1 THR 63 HG23 -2.07 -0.03 -0.06 -0.04 1.22 -0.98 3huwM1 TRP 64 H -0.07 0.56 -0.11 -0.55 7.97 7.80 3huwM1 TRP 64 HA -0.07 0.06 0.54 -0.75 4.62 4.40 3huwM1 TRP 64 HB2 -0.06 0.05 -0.16 -0.04 3.23 3.02 3huwM1 TRP 64 HB3 -0.07 -0.04 0.10 -0.04 3.23 3.18 3huwM1 TRP 64 HD1 -0.08 0.14 -0.02 -0.04 7.22 7.23 3huwM1 TRP 64 HE1 -0.08 -0.01 -0.05 -0.04 10.20 10.02 3huwM1 TRP 64 HE3 -0.07 0.03 -0.01 -0.04 7.59 7.50 3huwM1 TRP 64 HZ2 -0.04 0.01 -0.06 -0.04 7.44 7.30 3huwM1 TRP 64 HZ3 -0.05 -0.03 -0.01 -0.04 7.13 6.99 3huwM1 TRP 64 HH2 -0.03 -0.05 -0.04 -0.04 7.19 7.02 3huwM1 LYS 65 H 0.14 0.07 0.14 -0.55 8.42 8.21 3huwM1 LYS 65 HA 0.07 0.13 0.67 -0.75 4.32 4.44 3huwM1 LYS 65 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 3huwM1 LYS 65 HB3 0.05 -0.10 0.18 -0.04 1.79 1.89 3huwM1 LYS 65 HG2 0.04 0.20 -0.23 -0.04 1.46 1.43 3huwM1 LYS 65 HG3 0.04 0.01 0.11 -0.04 1.46 1.58 3huwM1 LYS 65 HD2 0.03 -0.15 -0.16 -0.04 1.69 1.38 3huwM1 LYS 65 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3huwM1 LYS 65 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 3huwM1 LYS 65 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 3huwM1 LEU 66 H 0.06 0.19 0.31 -0.55 8.37 8.38 3huwM1 LEU 66 HA -0.02 0.03 0.80 -0.75 4.35 4.40 3huwM1 LEU 66 HB2 0.01 -0.01 0.11 -0.04 1.64 1.72 3huwM1 LEU 66 HB3 -0.07 -0.04 0.07 -0.04 1.64 1.57 3huwM1 LEU 66 HG 0.12 0.16 -0.35 -0.04 1.64 1.52 3huwM1 LEU 66 HD13 0.08 -0.03 0.08 -0.04 0.93 1.02 3huwM1 LEU 66 HD23 0.06 -0.03 -0.22 -0.04 0.89 0.66 3huwM1 GLU 67 H 0.09 0.81 0.30 -0.55 8.60 9.25 3huwM1 GLU 67 HA 0.46 -0.20 0.39 -0.75 4.29 4.18 3huwM1 GLU 67 HB2 0.32 0.01 0.29 -0.04 2.09 2.67 3huwM1 GLU 67 HB3 0.13 0.08 0.08 -0.04 1.99 2.24 3huwM1 GLU 67 HG2 0.08 0.06 0.04 -0.04 2.34 2.48 3huwM1 GLU 67 HG3 0.07 0.04 -0.21 -0.04 2.34 2.20 3huwM1 GLY 68 H 0.08 0.05 0.13 -0.55 8.43 8.14 3huwM1 GLY 68 HA2 0.02 0.01 0.48 -0.51 4.01 4.01 3huwM1 GLY 68 HA3 0.04 0.25 0.78 -0.51 4.01 4.58 3huwM1 GLU 69 H 0.06 0.86 -0.12 -0.55 8.60 8.85 3huwM1 GLU 69 HA 0.04 -0.01 0.82 -0.75 4.29 4.39 3huwM1 GLU 69 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 3huwM1 GLU 69 HB3 0.04 0.11 0.27 -0.04 1.99 2.37 3huwM1 GLU 69 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3huwM1 GLU 69 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 3huwM1 LEU 70 H 0.07 -0.05 -0.41 -0.55 8.37 7.43 3huwM1 LEU 70 HA 0.04 0.09 0.17 -0.75 4.35 3.89 3huwM1 LEU 70 HB2 0.03 0.46 -0.01 -0.04 1.64 2.09 3huwM1 LEU 70 HB3 0.08 -0.26 -0.50 -0.04 1.64 0.93 3huwM1 LEU 70 HG -0.03 0.10 0.03 -0.04 1.64 1.70 3huwM1 LEU 70 HD13 -0.23 0.03 0.13 -0.04 0.93 0.82 3huwM1 LEU 70 HD23 -0.03 -0.04 -0.20 -0.04 0.89 0.58 3huwM1 ARG 71 H 0.21 0.17 -0.57 -0.55 8.46 7.73 3huwM1 ARG 71 HA 0.42 0.14 0.33 -0.75 4.34 4.47 3huwM1 ARG 71 HB2 0.16 0.02 0.17 -0.04 1.90 2.21 3huwM1 ARG 71 HB3 0.06 -0.14 0.21 -0.04 1.80 1.89 3huwM1 ARG 71 HG2 -0.17 0.04 0.08 -0.04 1.67 1.58 3huwM1 ARG 71 HG3 -0.09 0.08 -0.08 -0.04 1.67 1.54 3huwM1 ARG 71 HD2 -0.29 0.05 -0.02 -0.04 3.22 2.91 3huwM1 ARG 71 HD3 -0.92 -0.02 0.05 -0.04 3.22 2.29 3huwM1 ALA 72 H 0.04 0.31 0.05 -0.55 8.40 8.25 3huwM1 ALA 72 HA -0.00 0.05 0.34 -0.75 4.34 3.98 3huwM1 ALA 72 HB3 0.01 0.01 0.17 -0.04 1.41 1.57 3huwM1 GLU 73 H 0.04 -0.15 -0.38 -0.55 8.60 7.56 3huwM1 GLU 73 HA 0.02 0.02 0.26 -0.75 4.29 3.84 3huwM1 GLU 73 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.05 3huwM1 GLU 73 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 3huwM1 GLU 73 HG2 0.02 0.01 -0.31 -0.04 2.34 2.02 3huwM1 GLU 73 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.28 3huwM1 VAL 74 H 0.06 1.01 -0.01 -0.55 8.24 8.75 3huwM1 VAL 74 HA 0.02 -0.03 0.44 -0.75 4.13 3.81 3huwM1 VAL 74 HB 0.06 0.06 0.14 -0.04 2.12 2.34 3huwM1 VAL 74 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 3huwM1 VAL 74 HG23 0.08 0.19 0.07 -0.04 0.95 1.25 3huwM1 ALA 75 H 0.01 0.47 -0.04 -0.55 8.40 8.30 3huwM1 ALA 75 HA -0.04 0.02 0.39 -0.75 4.34 3.96 3huwM1 ALA 75 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3huwM1 ALA 76 H 0.00 0.39 -0.29 -0.55 8.40 7.95 3huwM1 ALA 76 HA -0.00 0.00 0.43 -0.75 4.34 4.01 3huwM1 ALA 76 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 3huwM1 ASN 77 H 0.00 0.40 -0.10 -0.55 8.53 8.29 3huwM1 ASN 77 HA 0.01 -0.04 0.40 -0.75 4.76 4.38 3huwM1 ASN 77 HB2 0.01 0.03 0.38 -0.04 2.88 3.25 3huwM1 ASN 77 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 3huwM1 ASN 77 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.96 3huwM1 ASN 77 HD22 0.01 0.00 -0.07 -0.04 7.74 7.65 3huwM1 ILE 78 H -0.02 0.64 -0.09 -0.55 8.25 8.23 3huwM1 ILE 78 HA 0.01 -0.03 0.30 -0.75 4.18 3.70 3huwM1 ILE 78 HB -0.10 0.16 0.07 -0.04 1.89 1.98 3huwM1 ILE 78 HG12 -0.06 -0.09 -0.00 -0.04 1.49 1.30 3huwM1 ILE 78 HG13 -0.04 0.54 0.14 -0.04 1.21 1.82 3huwM1 ILE 78 HG23 -0.40 -0.02 0.03 -0.04 0.93 0.51 3huwM1 ILE 78 HD13 -0.10 -0.04 -0.08 -0.04 0.88 0.61 3huwM1 LYS 79 H -0.01 0.22 -0.40 -0.55 8.42 7.68 3huwM1 LYS 79 HA -0.01 0.03 0.40 -0.75 4.32 3.98 3huwM1 LYS 79 HB2 -0.00 0.18 0.32 -0.04 1.87 2.33 3huwM1 LYS 79 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 3huwM1 LYS 79 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 3huwM1 LYS 79 HG3 -0.01 0.12 -0.10 -0.04 1.46 1.42 3huwM1 LYS 79 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.62 3huwM1 LYS 79 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3huwM1 LYS 79 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3huwM1 LYS 79 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3huwM1 ARG 80 H 0.01 0.55 0.05 -0.55 8.46 8.51 3huwM1 ARG 80 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 3huwM1 ARG 80 HB2 0.01 0.10 0.18 -0.04 1.90 2.15 3huwM1 ARG 80 HB3 0.02 0.09 0.04 -0.04 1.80 1.90 3huwM1 ARG 80 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 3huwM1 ARG 80 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 3huwM1 ARG 80 HD2 0.01 -0.05 0.01 -0.04 3.22 3.16 3huwM1 ARG 80 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3huwM1 LEU 81 H 0.03 0.33 -0.86 -0.55 8.37 7.32 3huwM1 LEU 81 HA 0.03 -0.11 0.54 -0.75 4.35 4.05 3huwM1 LEU 81 HB2 0.10 0.33 0.11 -0.04 1.64 2.14 3huwM1 LEU 81 HB3 0.06 -0.20 0.14 -0.04 1.64 1.59 3huwM1 LEU 81 HG 0.05 0.16 -0.03 -0.04 1.64 1.77 3huwM1 LEU 81 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 3huwM1 LEU 81 HD23 0.03 -0.05 -0.05 -0.04 0.89 0.78 3huwM1 MET 82 H 0.02 0.19 -1.04 -0.55 8.47 7.10 3huwM1 MET 82 HA 0.02 0.03 0.64 -0.75 4.52 4.47 3huwM1 MET 82 HB2 0.01 -0.07 0.14 -0.04 2.15 2.18 3huwM1 MET 82 HB3 0.01 0.07 0.07 -0.04 2.03 2.15 3huwM1 MET 82 HG2 0.01 0.04 -0.48 -0.04 2.63 2.15 3huwM1 MET 82 HG3 0.01 -0.03 -0.08 -0.04 2.56 2.41 3huwM1 MET 82 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 3huwM1 ASP 83 H 0.02 -0.00 -0.50 -0.55 8.40 7.37 3huwM1 ASP 83 HA 0.01 0.14 0.48 -0.75 4.63 4.51 3huwM1 ASP 83 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 3huwM1 ASP 83 HB3 0.02 0.20 0.19 -0.04 2.70 3.07 3huwM1 ILE 84 H 0.02 -0.18 0.18 -0.55 8.25 7.72 3huwM1 ILE 84 HA 0.01 0.27 0.78 -0.75 4.18 4.49 3huwM1 ILE 84 HB 0.01 -0.06 0.01 -0.04 1.89 1.82 3huwM1 ILE 84 HG12 0.01 -0.10 -0.21 -0.04 1.49 1.15 3huwM1 ILE 84 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.14 3huwM1 ILE 84 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 3huwM1 ILE 84 HD13 0.01 0.11 -0.05 -0.04 0.88 0.91 3huwM1 GLY 85 H 0.02 -0.27 0.15 -0.55 8.43 7.79 3huwM1 GLY 85 HA2 0.03 0.12 0.19 -0.51 4.01 3.84 3huwM1 GLY 85 HA3 0.03 0.20 0.64 -0.51 4.01 4.37 3huwM1 CYS 86 H 0.03 0.05 0.18 -0.55 8.50 8.21 3huwM1 CYS 86 HA 0.05 0.11 0.56 -0.75 4.58 4.55 3huwM1 CYS 86 HB2 0.02 0.03 0.13 -0.04 2.97 3.12 3huwM1 CYS 86 HB3 0.03 0.04 0.20 -0.04 2.97 3.19 3huwM1 TYR 87 H 0.15 0.21 0.28 -0.55 8.29 8.39 3huwM1 TYR 87 HA -0.02 0.11 0.33 -0.75 4.56 4.22 3huwM1 TYR 87 HB2 -0.01 0.04 0.19 -0.04 3.06 3.24 3huwM1 TYR 87 HB3 -0.02 -0.04 0.10 -0.04 2.98 2.98 3huwM1 TYR 87 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.11 3huwM1 TYR 87 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 3huwM1 ARG 88 H -0.03 -0.07 -0.74 -0.55 8.46 7.06 3huwM1 ARG 88 HA -0.35 0.20 0.55 -0.75 4.34 4.00 3huwM1 ARG 88 HB2 -0.06 -0.07 0.03 -0.04 1.90 1.76 3huwM1 ARG 88 HB3 -0.06 -0.01 -0.02 -0.04 1.80 1.67 3huwM1 ARG 88 HG2 -0.14 0.01 0.05 -0.04 1.67 1.55 3huwM1 ARG 88 HG3 -0.16 0.13 0.09 -0.04 1.67 1.69 3huwM1 ARG 88 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3huwM1 ARG 88 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 3huwM1 GLY 89 H -0.07 0.95 0.10 -0.55 8.43 8.87 3huwM1 GLY 89 HA2 0.05 0.16 0.86 -0.51 4.01 4.57 3huwM1 GLY 89 HA3 0.02 0.27 0.45 -0.51 4.01 4.24 3huwM1 LEU 90 H -0.03 0.36 -0.07 -0.55 8.37 8.08 3huwM1 LEU 90 HA 0.00 0.02 0.44 -0.75 4.35 4.06 3huwM1 LEU 90 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 3huwM1 LEU 90 HB3 0.06 0.04 0.14 -0.04 1.64 1.84 3huwM1 LEU 90 HG 0.04 -0.11 -0.20 -0.04 1.64 1.33 3huwM1 LEU 90 HD13 0.06 0.03 -0.00 -0.04 0.93 0.98 3huwM1 LEU 90 HD23 0.03 0.02 -0.06 -0.04 0.89 0.83 3huwM1 ARG 91 H -0.05 0.10 0.07 -0.55 8.46 8.02 3huwM1 ARG 91 HA -0.07 0.11 0.39 -0.75 4.34 4.02 3huwM1 ARG 91 HB2 -0.36 -0.04 -0.30 -0.04 1.90 1.15 3huwM1 ARG 91 HB3 -0.20 0.22 -0.11 -0.04 1.80 1.67 3huwM1 ARG 91 HG2 -0.39 0.34 -0.07 -0.04 1.67 1.51 3huwM1 ARG 91 HG3 -0.59 -0.11 0.04 -0.04 1.67 0.97 3huwM1 ARG 91 HD2 -0.06 -0.01 0.15 -0.04 3.22 3.25 3huwM1 ARG 91 HD3 0.01 -0.06 0.13 -0.04 3.22 3.25 3huwM1 HIS 92 H -0.02 0.43 0.12 -0.55 8.41 8.39 3huwM1 HIS 92 HA -0.03 0.13 0.60 -0.75 4.63 4.57 3huwM1 HIS 92 HB2 -0.04 0.12 0.34 -0.04 3.26 3.65 3huwM1 HIS 92 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.17 3huwM1 HIS 92 HD2 -0.03 -0.01 0.13 -0.04 6.97 7.01 3huwM1 HIS 92 HE1 -0.03 -0.10 -0.01 -0.04 7.75 7.57 3huwM1 ARG 93 H 0.05 0.04 0.15 -0.55 8.46 8.15 3huwM1 ARG 93 HA 0.03 0.12 0.52 -0.75 4.34 4.26 3huwM1 ARG 93 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 3huwM1 ARG 93 HB3 0.02 0.01 0.04 -0.04 1.80 1.82 3huwM1 ARG 93 HG2 0.02 -0.08 -0.07 -0.04 1.67 1.50 3huwM1 ARG 93 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 3huwM1 ARG 93 HD2 0.08 -0.16 -0.07 -0.04 3.22 3.03 3huwM1 ARG 93 HD3 0.05 0.02 -0.10 -0.04 3.22 3.15 3huwM1 ARG 94 H 0.02 -0.02 -0.46 -0.55 8.46 7.45 3huwM1 ARG 94 HA 0.01 0.16 0.74 -0.75 4.34 4.50 3huwM1 ARG 94 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 3huwM1 ARG 94 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 3huwM1 ARG 94 HG2 0.02 -0.12 -0.20 -0.04 1.67 1.33 3huwM1 ARG 94 HG3 0.02 0.02 -0.10 -0.04 1.67 1.56 3huwM1 ARG 94 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.07 3huwM1 ARG 94 HD3 0.01 0.28 -0.44 -0.04 3.22 3.03 3huwM1 GLY 95 H 0.02 0.16 -0.25 -0.55 8.43 7.81 3huwM1 GLY 95 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 3huwM1 GLY 95 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 3huwM1 LEU 96 H 0.02 0.56 0.29 -0.55 8.37 8.69 3huwM1 LEU 96 HA 0.00 0.11 0.80 -0.75 4.35 4.51 3huwM1 LEU 96 HB2 -0.02 -0.04 0.16 -0.04 1.64 1.69 3huwM1 LEU 96 HB3 -0.01 -0.10 0.15 -0.04 1.64 1.65 3huwM1 LEU 96 HG 0.00 0.34 -0.16 -0.04 1.64 1.79 3huwM1 LEU 96 HD13 0.01 -0.06 0.01 -0.04 0.93 0.85 3huwM1 LEU 96 HD23 0.01 0.09 0.02 -0.04 0.89 0.96 3huwM1 PRO 97 HA -0.01 0.02 0.41 -0.51 4.44 4.35 3huwM1 PRO 97 HB2 -0.02 -0.17 -0.00 -0.04 2.28 2.05 3huwM1 PRO 97 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 3huwM1 PRO 97 HG2 -0.01 0.01 0.02 -0.04 2.03 2.02 3huwM1 PRO 97 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 3huwM1 PRO 97 HD2 -0.00 0.18 0.25 -0.04 3.68 4.07 3huwM1 PRO 97 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 3huwM1 VAL 98 H -0.07 0.04 0.15 -0.55 8.24 7.82 3huwM1 VAL 98 HA -0.23 0.28 0.87 -0.75 4.13 4.30 3huwM1 VAL 98 HB -0.29 -0.05 0.02 -0.04 2.12 1.76 3huwM1 VAL 98 HG13 -0.45 0.13 0.16 -0.04 0.97 0.77 3huwM1 VAL 98 HG23 -0.48 0.03 -0.28 -0.04 0.95 0.18 3huwM1 ARG 99 H -0.05 0.03 -0.02 -0.55 8.46 7.87 3huwM1 ARG 99 HA -0.04 0.24 0.82 -0.75 4.34 4.62 3huwM1 ARG 99 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.84 3huwM1 ARG 99 HB3 -0.01 0.04 0.15 -0.04 1.80 1.94 3huwM1 ARG 99 HG2 -0.02 0.09 -0.08 -0.04 1.67 1.61 3huwM1 ARG 99 HG3 -0.03 -0.10 -0.16 -0.04 1.67 1.34 3huwM1 ARG 99 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3huwM1 ARG 99 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 3huwM1 GLY 100 H -0.02 0.13 -0.43 -0.55 8.43 7.56 3huwM1 GLY 100 HA2 0.04 0.07 0.25 -0.51 4.01 3.86 3huwM1 GLY 100 HA3 0.03 0.05 0.30 -0.51 4.01 3.89 3huwM1 GLN 101 H 0.01 0.16 -0.02 -0.55 8.47 8.07 3huwM1 GLN 101 HA 0.01 0.19 0.83 -0.75 4.36 4.63 3huwM1 GLN 101 HB2 0.00 0.04 -0.04 -0.04 2.15 2.10 3huwM1 GLN 101 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 3huwM1 GLN 101 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 3huwM1 GLN 101 HG3 0.00 0.13 -0.17 -0.04 2.39 2.32 3huwM1 GLN 101 HE21 -0.02 -0.26 -0.01 -0.04 6.97 6.64 3huwM1 GLN 101 HE22 -0.00 0.10 -0.07 -0.04 7.69 7.68 3huwM1 ARG 102 H 0.01 0.09 0.10 -0.55 8.46 8.10 3huwM1 ARG 102 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3huwM1 ARG 102 HB2 0.01 -0.01 0.14 -0.04 1.90 2.00 3huwM1 ARG 102 HB3 0.01 0.01 -0.09 -0.04 1.80 1.69 3huwM1 ARG 102 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 3huwM1 ARG 102 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 3huwM1 ARG 102 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 3huwM1 ARG 102 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 3huwM1 THR 103 H 0.01 -0.03 0.21 -0.55 8.28 7.92 3huwM1 THR 103 HA 0.01 0.29 0.81 -0.75 4.39 4.74 3huwM1 THR 103 HB 0.01 0.06 -0.09 -0.04 4.32 4.26 3huwM1 THR 103 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 3huwM1 ARG 104 H 0.01 -0.10 0.10 -0.55 8.46 7.91 3huwM1 ARG 104 HA 0.01 0.08 0.42 -0.75 4.34 4.09 3huwM1 ARG 104 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 3huwM1 ARG 104 HB3 0.00 -0.14 0.13 -0.04 1.80 1.75 3huwM1 ARG 104 HG2 0.00 -0.00 -0.06 -0.04 1.67 1.57 3huwM1 ARG 104 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 3huwM1 ARG 104 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 3huwM1 ARG 104 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 3huwM1 THR 105 H 0.00 -0.11 -0.21 -0.55 8.28 7.42 3huwM1 THR 105 HA 0.00 0.25 0.65 -0.75 4.39 4.54 3huwM1 THR 105 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 3huwM1 THR 105 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 3huwM1 ASN 106 H 0.00 0.05 0.08 -0.55 8.53 8.12 3huwM1 ASN 106 HA 0.00 0.00 0.35 -0.75 4.76 4.37 3huwM1 ASN 106 HB2 0.00 0.15 -0.13 -0.04 2.88 2.86 3huwM1 ASN 106 HB3 0.00 -0.14 0.23 -0.04 2.79 2.84 3huwM1 ASN 106 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 3huwM1 ASN 106 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 3huwM1 ALA 107 H 0.00 0.02 0.18 -0.55 8.40 8.06 3huwM1 ALA 107 HA 0.00 -0.11 0.34 -0.75 4.34 3.82 3huwM1 ALA 107 HB3 0.00 0.16 0.10 -0.04 1.41 1.64 3huwM1 ARG 108 H 0.00 -0.15 -0.55 -0.55 8.46 7.21 3huwM1 ARG 108 HA 0.00 0.30 0.42 -0.75 4.34 4.32 3huwM1 ARG 108 HB2 0.00 -0.18 0.05 -0.04 1.90 1.73 3huwM1 ARG 108 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.69 3huwM1 ARG 108 HG2 0.00 -0.12 0.02 -0.04 1.67 1.53 3huwM1 ARG 108 HG3 0.00 0.27 0.07 -0.04 1.67 1.97 3huwM1 ARG 108 HD2 0.00 0.12 -0.09 -0.04 3.22 3.22 3huwM1 ARG 108 HD3 0.00 -0.15 0.02 -0.04 3.22 3.04 3huwM1 THR 109 H 0.00 -0.04 -0.10 -0.55 8.28 7.59 3huwM1 THR 109 HA 0.00 0.07 0.18 -0.75 4.39 3.89 3huwM1 THR 109 HB 0.00 -0.09 0.07 -0.04 4.32 4.27 3huwM1 THR 109 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 3huwM1 ARG 110 H 0.00 0.21 -0.70 -0.55 8.46 7.42 3huwM1 ARG 110 HA 0.01 0.14 0.85 -0.75 4.34 4.58 3huwM1 ARG 110 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 3huwM1 ARG 110 HB3 0.01 0.06 -0.19 -0.04 1.80 1.64 3huwM1 ARG 110 HG2 0.02 0.05 -0.13 -0.04 1.67 1.56 3huwM1 ARG 110 HG3 0.01 -0.13 -0.27 -0.04 1.67 1.24 3huwM1 ARG 110 HD2 0.02 -0.10 -0.12 -0.04 3.22 2.99 3huwM1 ARG 110 HD3 0.01 -0.08 -0.25 -0.04 3.22 2.86 3huwM1 LYS 111 H 0.00 0.87 0.01 -0.55 8.42 8.74 3huwM1 LYS 111 HA 0.00 0.03 0.77 -0.75 4.32 4.37 3huwM1 LYS 111 HB2 0.00 0.04 0.21 -0.04 1.87 2.08 3huwM1 LYS 111 HB3 0.00 -0.09 0.06 -0.04 1.79 1.72 3huwM1 LYS 111 HG2 0.01 0.10 0.04 -0.04 1.46 1.57 3huwM1 LYS 111 HG3 0.00 -0.10 -0.32 -0.04 1.46 1.00 3huwM1 LYS 111 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 3huwM1 LYS 111 HD3 0.00 0.08 0.00 -0.04 1.68 1.73 3huwM1 LYS 111 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3huwM1 LYS 111 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3huwM1 GLY 112 H 0.00 0.03 0.03 -0.55 8.43 7.94 3huwM1 GLY 112 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 3huwM1 GLY 112 HA3 -0.00 -0.05 0.30 -0.51 4.01 3.74 3huwM1 PRO 113 HA -0.00 0.02 0.36 -0.51 4.44 4.31 3huwM1 PRO 113 HB2 -0.00 -0.05 0.20 -0.04 2.28 2.39 3huwM1 PRO 113 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 3huwM1 PRO 113 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 3huwM1 PRO 113 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 3huwM1 PRO 113 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 3huwM1 PRO 113 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 3huwM1 ARG 114 H -0.00 0.13 0.11 -0.55 8.46 8.15 3huwM1 ARG 114 HA 0.00 0.30 0.82 -0.75 4.34 4.70 3huwM1 ARG 114 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.80 3huwM1 ARG 114 HB3 0.00 -0.14 0.13 -0.04 1.80 1.74 3huwM1 ARG 114 HG2 0.00 -0.13 -0.68 -0.04 1.67 0.81 3huwM1 ARG 114 HG3 0.00 -0.04 -0.09 -0.04 1.67 1.50 3huwM1 ARG 114 HD2 0.00 -0.08 0.04 -0.04 3.22 3.14 3huwM1 ARG 114 HD3 0.00 0.29 0.13 -0.04 3.22 3.60 3huwM1 LYS 115 H 0.00 -0.03 0.20 -0.55 8.42 8.04 3huwM1 LYS 115 HA 0.00 0.16 0.79 -0.75 4.32 4.52 3huwM1 LYS 115 HB2 0.00 0.03 -0.06 -0.04 1.87 1.81 3huwM1 LYS 115 HB3 0.00 0.01 -0.08 -0.04 1.79 1.69 3huwM1 LYS 115 HG2 0.00 0.01 -0.07 -0.04 1.46 1.37 3huwM1 LYS 115 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3huwM1 LYS 115 HD2 0.00 -0.04 -0.12 -0.04 1.69 1.49 3huwM1 LYS 115 HD3 0.00 0.41 -0.28 -0.04 1.68 1.77 3huwM1 LYS 115 HE2 0.00 0.03 -0.41 -0.04 2.99 2.57 3huwM1 LYS 115 HE3 0.00 -0.13 -0.45 -0.04 2.99 2.37 3huwM1 THR 116 H 0.00 -0.11 0.16 -0.55 8.28 7.78 3huwM1 THR 116 HA 0.00 0.02 0.47 -0.75 4.39 4.13 3huwM1 THR 116 HB 0.00 -0.04 -0.02 -0.04 4.32 4.21 3huwM1 THR 116 HG23 0.00 0.09 -0.07 -0.04 1.22 1.20 3huwM1 VAL 117 H 0.00 0.12 0.33 -0.55 8.24 8.15 3huwM1 VAL 117 HA 0.00 -0.06 0.42 -0.75 4.13 3.74 3huwM1 VAL 117 HB 0.00 0.26 0.09 -0.04 2.12 2.44 3huwM1 VAL 117 HG13 0.00 -0.05 0.09 -0.04 0.97 0.97 3huwM1 VAL 117 HG23 0.00 -0.04 -0.28 -0.04 0.95 0.59 3huwM1 ALA 118 H 0.00 0.02 0.13 -0.55 8.40 8.01 3huwM1 ALA 118 HA 0.00 0.09 0.46 -0.75 4.34 4.14 3huwM1 ALA 118 HB3 0.00 -0.05 0.16 -0.04 1.41 1.48 3huwM1 GLY 119 H 0.00 0.07 0.10 -0.55 8.43 8.05 3huwM1 GLY 119 HA2 0.00 0.23 0.85 -0.51 4.01 4.58 3huwM1 GLY 119 HA3 0.00 -0.03 0.34 -0.51 4.01 3.82 3huwM1 LYS 120 H 0.00 0.08 0.05 -0.55 8.42 8.00 3huwM1 LYS 120 HA 0.00 0.17 0.60 -0.75 4.32 4.34 3huwM1 LYS 120 HB2 0.00 -0.08 0.05 -0.04 1.87 1.79 3huwM1 LYS 120 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3huwM1 LYS 120 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 3huwM1 LYS 120 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 3huwM1 LYS 120 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 3huwM1 LYS 120 HD3 0.00 0.39 0.06 -0.04 1.68 2.10 3huwM1 LYS 120 HE2 0.00 -0.08 0.01 -0.04 2.99 2.88 3huwM1 LYS 120 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92