============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 96.611 -33.102 221.626 -99.200 -91.000 HIS 13 0.900 83.365 -23.431 216.340 -99.200 -91.000 HIS 16 0.900 91.567 -26.003 225.859 -99.200 -91.000 TYR 17 0.840 95.895 -24.050 218.816 -99.200 -91.000 TYR 32 0.840 103.409 -35.017 222.443 -99.200 -91.000 TYR 38 0.840 99.095 -26.024 230.199 -99.200 -91.000 TYR 39 0.840 98.039 -19.921 222.986 -99.200 -91.000 TRP 48 1.040 95.797 -17.318 229.556 -99.200 -91.000 TRP6 48 1.020 97.381 -16.448 228.035 -99.200 -91.000 TYR 58 0.840 118.428 -31.127 225.309 -99.200 -91.000 TRP 59 1.040 113.530 -30.675 223.398 -99.200 -91.000 TRP6 59 1.020 114.787 -32.429 222.424 -99.200 -91.000 PHE 80 1.000 112.853 -16.740 221.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyP1 MET 1 HA 0.01 -0.02 0.14 -0.75 4.52 3.89 3huyP1 MET 1 HB2 0.01 -0.08 0.16 -0.04 2.15 2.20 3huyP1 MET 1 HB3 0.01 -0.01 0.07 -0.04 2.03 2.06 3huyP1 MET 1 HG2 0.00 0.09 -0.37 -0.04 2.63 2.32 3huyP1 MET 1 HG3 0.01 -0.02 0.01 -0.04 2.56 2.52 3huyP1 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3huyP1 VAL 2 H 0.00 0.16 0.10 -0.55 8.24 7.95 3huyP1 VAL 2 HA -0.05 -0.02 0.96 -0.75 4.13 4.26 3huyP1 VAL 2 HB -0.05 -0.08 0.02 -0.04 2.12 1.96 3huyP1 VAL 2 HG13 0.03 -0.00 0.03 -0.04 0.97 0.99 3huyP1 VAL 2 HG23 -0.17 0.03 -0.15 -0.04 0.95 0.62 3huyP1 LYS 3 H -0.07 0.85 0.37 -0.55 8.42 9.02 3huyP1 LYS 3 HA -0.02 0.40 0.73 -0.75 4.32 4.68 3huyP1 LYS 3 HB2 -0.03 -0.04 -0.14 -0.04 1.87 1.62 3huyP1 LYS 3 HB3 -0.02 -0.28 0.03 -0.04 1.79 1.48 3huyP1 LYS 3 HG2 -0.01 -0.06 -0.20 -0.04 1.46 1.15 3huyP1 LYS 3 HG3 -0.00 -0.04 -0.11 -0.04 1.46 1.27 3huyP1 LYS 3 HD2 -0.00 0.40 -0.03 -0.04 1.69 2.01 3huyP1 LYS 3 HD3 -0.01 -0.01 -0.57 -0.04 1.68 1.05 3huyP1 LYS 3 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.81 3huyP1 LYS 3 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 3huyP1 ILE 4 H -0.02 0.22 -0.04 -0.55 8.25 7.85 3huyP1 ILE 4 HA -0.08 0.01 0.31 -0.75 4.18 3.66 3huyP1 ILE 4 HB 0.01 0.09 -0.01 -0.04 1.89 1.93 3huyP1 ILE 4 HG12 -0.06 -0.14 0.08 -0.04 1.49 1.33 3huyP1 ILE 4 HG13 -0.05 0.39 -0.16 -0.04 1.21 1.35 3huyP1 ILE 4 HG23 0.01 -0.05 -0.22 -0.04 0.93 0.63 3huyP1 ILE 4 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.78 3huyP1 ARG 5 H -0.04 0.69 0.18 -0.55 8.46 8.75 3huyP1 ARG 5 HA 0.01 0.05 0.56 -0.75 4.34 4.20 3huyP1 ARG 5 HB2 0.02 -0.16 0.18 -0.04 1.90 1.90 3huyP1 ARG 5 HB3 0.01 0.06 -0.23 -0.04 1.80 1.60 3huyP1 ARG 5 HG2 0.00 0.10 -0.16 -0.04 1.67 1.57 3huyP1 ARG 5 HG3 0.04 0.09 -0.27 -0.04 1.67 1.49 3huyP1 ARG 5 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.08 3huyP1 ARG 5 HD3 0.00 -0.06 -0.21 -0.04 3.22 2.91 3huyP1 LEU 6 H 0.03 0.15 0.11 -0.55 8.37 8.12 3huyP1 LEU 6 HA 0.09 0.09 0.77 -0.75 4.35 4.54 3huyP1 LEU 6 HB2 0.00 0.01 0.14 -0.04 1.64 1.75 3huyP1 LEU 6 HB3 0.16 -0.00 -0.07 -0.04 1.64 1.69 3huyP1 LEU 6 HG 0.14 -0.06 -0.06 -0.04 1.64 1.61 3huyP1 LEU 6 HD13 0.05 0.02 -0.27 -0.04 0.93 0.69 3huyP1 LEU 6 HD23 -0.32 0.02 -0.01 -0.04 0.89 0.54 3huyP1 ALA 7 H 0.07 0.13 0.08 -0.55 8.40 8.13 3huyP1 ALA 7 HA 0.20 0.27 0.74 -0.75 4.34 4.80 3huyP1 ALA 7 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 3huyP1 ARG 8 H 0.26 0.21 -0.04 -0.55 8.46 8.33 3huyP1 ARG 8 HA -0.07 -0.08 0.34 -0.75 4.34 3.78 3huyP1 ARG 8 HB2 0.23 -0.06 0.05 -0.04 1.90 2.09 3huyP1 ARG 8 HB3 0.10 -0.00 0.12 -0.04 1.80 1.98 3huyP1 ARG 8 HG2 -0.14 0.24 -0.19 -0.04 1.67 1.54 3huyP1 ARG 8 HG3 -0.81 -0.15 -0.07 -0.04 1.67 0.60 3huyP1 ARG 8 HD2 0.14 -0.04 -0.01 -0.04 3.22 3.27 3huyP1 ARG 8 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 3huyP1 PHE 9 H 0.11 0.56 0.30 -0.55 8.34 8.76 3huyP1 PHE 9 HA -0.03 0.13 0.73 -0.75 4.62 4.70 3huyP1 PHE 9 HB2 -0.00 0.15 0.22 -0.04 3.15 3.47 3huyP1 PHE 9 HB3 -0.03 -0.19 0.26 -0.04 3.06 3.06 3huyP1 PHE 9 HD2 0.02 -0.09 -0.58 -0.04 7.28 6.59 3huyP1 PHE 9 HE2 0.10 -0.04 -0.06 -0.04 7.38 7.33 3huyP1 PHE 9 HZ 0.16 0.02 -0.02 -0.04 7.32 7.44 3huyP1 GLY 10 H 0.16 0.10 0.16 -0.55 8.43 8.31 3huyP1 GLY 10 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.80 3huyP1 GLY 10 HA3 0.06 0.19 0.70 -0.51 4.01 4.44 3huyP1 SER 11 H 0.00 0.42 0.08 -0.55 8.46 8.41 3huyP1 SER 11 HA -0.04 0.09 0.34 -0.75 4.49 4.13 3huyP1 SER 11 HB2 -0.00 0.03 -0.13 -0.04 3.95 3.81 3huyP1 SER 11 HB3 -0.02 -0.21 0.18 -0.04 3.93 3.84 3huyP1 LYS 12 H -0.05 0.17 0.11 -0.55 8.42 8.10 3huyP1 LYS 12 HA -0.17 0.06 0.51 -0.75 4.32 3.97 3huyP1 LYS 12 HB2 -0.10 0.01 0.13 -0.04 1.87 1.87 3huyP1 LYS 12 HB3 -0.11 0.03 0.08 -0.04 1.79 1.76 3huyP1 LYS 12 HG2 -0.63 0.01 -0.02 -0.04 1.46 0.79 3huyP1 LYS 12 HG3 -0.23 0.00 0.05 -0.04 1.46 1.23 3huyP1 LYS 12 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.55 3huyP1 LYS 12 HD3 -0.13 0.01 -0.00 -0.04 1.68 1.51 3huyP1 LYS 12 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 3huyP1 LYS 12 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 3huyP1 HIS 13 H -0.20 0.15 0.17 -0.55 8.41 8.00 3huyP1 HIS 13 HA -0.01 0.01 0.34 -0.75 4.63 4.22 3huyP1 HIS 13 HB2 -0.00 0.18 -0.17 -0.04 3.26 3.23 3huyP1 HIS 13 HB3 -0.01 0.01 0.18 -0.04 3.20 3.34 3huyP1 HIS 13 HD2 -0.00 0.03 -0.09 -0.04 6.97 6.86 3huyP1 HIS 13 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 3huyP1 ASN 14 H 0.02 0.18 -1.20 -0.55 8.53 6.98 3huyP1 ASN 14 HA 0.06 0.17 0.67 -0.75 4.76 4.91 3huyP1 ASN 14 HB2 0.04 0.14 -0.24 -0.04 2.88 2.78 3huyP1 ASN 14 HB3 0.04 -0.15 -0.04 -0.04 2.79 2.60 3huyP1 ASN 14 HD21 0.13 -0.01 -0.05 -0.04 7.03 7.06 3huyP1 ASN 14 HD22 0.19 -0.07 -0.04 -0.04 7.74 7.78 3huyP1 PRO 15 HA -0.16 0.13 0.50 -0.51 4.44 4.40 3huyP1 PRO 15 HB2 -0.09 -0.02 0.01 -0.04 2.28 2.14 3huyP1 PRO 15 HB3 -0.22 0.01 0.04 -0.04 2.02 1.81 3huyP1 PRO 15 HG2 0.03 0.05 -0.00 -0.04 2.03 2.06 3huyP1 PRO 15 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 3huyP1 PRO 15 HD2 -0.01 0.16 -0.13 -0.04 3.68 3.66 3huyP1 PRO 15 HD3 0.04 -0.16 -0.70 -0.04 3.65 2.79 3huyP1 HIS 16 H -0.27 0.27 -0.06 -0.55 8.41 7.81 3huyP1 HIS 16 HA -0.11 0.06 0.64 -0.75 4.63 4.47 3huyP1 HIS 16 HB2 -0.05 -0.04 -0.05 -0.04 3.26 3.08 3huyP1 HIS 16 HB3 -0.05 0.04 0.03 -0.04 3.20 3.18 3huyP1 HIS 16 HD2 -0.04 -0.01 -0.04 -0.04 6.97 6.83 3huyP1 HIS 16 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 3huyP1 TYR 17 H 0.07 0.34 0.18 -0.55 8.29 8.33 3huyP1 TYR 17 HA 0.03 0.12 0.42 -0.75 4.56 4.37 3huyP1 TYR 17 HB2 0.07 0.07 0.05 -0.04 3.06 3.21 3huyP1 TYR 17 HB3 0.05 -0.19 -0.04 -0.04 2.98 2.77 3huyP1 TYR 17 HD2 -0.11 0.09 -0.03 -0.04 7.15 7.05 3huyP1 TYR 17 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 3huyP1 ARG 18 H 0.10 -0.11 0.00 -0.55 8.46 7.90 3huyP1 ARG 18 HA 0.08 -0.02 0.79 -0.75 4.34 4.45 3huyP1 ARG 18 HB2 -0.44 0.09 -0.23 -0.04 1.90 1.28 3huyP1 ARG 18 HB3 -0.34 -0.02 0.19 -0.04 1.80 1.59 3huyP1 ARG 18 HG2 -0.03 0.21 -0.00 -0.04 1.67 1.81 3huyP1 ARG 18 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 3huyP1 ARG 18 HD2 -0.20 -0.02 -0.03 -0.04 3.22 2.92 3huyP1 ARG 18 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.05 3huyP1 ILE 19 H 0.10 -0.02 -0.19 -0.55 8.25 7.58 3huyP1 ILE 19 HA 0.01 0.04 0.23 -0.75 4.18 3.71 3huyP1 ILE 19 HB -0.03 -0.02 -0.34 -0.04 1.89 1.46 3huyP1 ILE 19 HG12 0.08 -0.12 -0.73 -0.04 1.49 0.67 3huyP1 ILE 19 HG13 -0.01 0.12 -0.22 -0.04 1.21 1.06 3huyP1 ILE 19 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3huyP1 ILE 19 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.73 3huyP1 VAL 20 H -0.07 0.70 0.44 -0.55 8.24 8.76 3huyP1 VAL 20 HA -0.20 0.06 1.23 -0.75 4.13 4.46 3huyP1 VAL 20 HB -0.50 0.06 -0.12 -0.04 2.12 1.53 3huyP1 VAL 20 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 3huyP1 VAL 20 HG23 -0.87 0.10 -0.28 -0.04 0.95 -0.14 3huyP1 VAL 21 H -0.23 0.52 0.31 -0.55 8.24 8.29 3huyP1 VAL 21 HA -0.20 0.08 0.60 -0.75 4.13 3.86 3huyP1 VAL 21 HB -0.38 0.06 0.11 -0.04 2.12 1.87 3huyP1 VAL 21 HG13 -0.43 -0.05 0.12 -0.04 0.97 0.57 3huyP1 VAL 21 HG23 -1.19 0.04 -0.12 -0.04 0.95 -0.36 3huyP1 THR 22 H -0.14 0.24 -0.03 -0.55 8.28 7.81 3huyP1 THR 22 HA -0.12 0.05 0.71 -0.75 4.39 4.28 3huyP1 THR 22 HB 0.05 -0.03 -0.33 -0.04 4.32 3.97 3huyP1 THR 22 HG23 0.01 0.06 -0.36 -0.04 1.22 0.89 3huyP1 ASP 23 H -0.03 0.17 0.17 -0.55 8.40 8.16 3huyP1 ASP 23 HA -0.04 0.18 0.78 -0.75 4.63 4.80 3huyP1 ASP 23 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 3huyP1 ASP 23 HB3 -0.01 -0.11 0.20 -0.04 2.70 2.74 3huyP1 ALA 24 H -0.01 1.10 0.45 -0.55 8.40 9.39 3huyP1 ALA 24 HA -0.00 -0.04 0.21 -0.75 4.34 3.76 3huyP1 ALA 24 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 3huyP1 ARG 25 H 0.00 -0.10 -0.65 -0.55 8.46 7.17 3huyP1 ARG 25 HA 0.01 0.17 0.73 -0.75 4.34 4.49 3huyP1 ARG 25 HB2 0.00 -0.08 0.03 -0.04 1.90 1.82 3huyP1 ARG 25 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 3huyP1 ARG 25 HG2 0.01 0.05 -0.07 -0.04 1.67 1.61 3huyP1 ARG 25 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 3huyP1 ARG 25 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3huyP1 ARG 25 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3huyP1 ARG 26 H 0.01 0.03 -0.02 -0.55 8.46 7.92 3huyP1 ARG 26 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 3huyP1 ARG 26 HB2 0.02 0.12 0.03 -0.04 1.90 2.03 3huyP1 ARG 26 HB3 0.02 -0.11 0.14 -0.04 1.80 1.81 3huyP1 ARG 26 HG2 0.01 -0.02 0.10 -0.04 1.67 1.72 3huyP1 ARG 26 HG3 0.00 -0.07 0.13 -0.04 1.67 1.70 3huyP1 ARG 26 HD2 0.02 0.37 0.21 -0.04 3.22 3.78 3huyP1 ARG 26 HD3 0.01 -0.33 0.19 -0.04 3.22 3.05 3huyP1 LYS 27 H 0.02 0.03 0.16 -0.55 8.42 8.08 3huyP1 LYS 27 HA 0.03 0.27 0.86 -0.75 4.32 4.71 3huyP1 LYS 27 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 3huyP1 LYS 27 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 3huyP1 LYS 27 HG2 0.02 -0.20 0.08 -0.04 1.46 1.32 3huyP1 LYS 27 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 3huyP1 LYS 27 HD2 0.01 -0.04 0.12 -0.04 1.69 1.73 3huyP1 LYS 27 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 3huyP1 LYS 27 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 3huyP1 LYS 27 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 3huyP1 ARG 28 H 0.04 0.21 0.12 -0.55 8.46 8.28 3huyP1 ARG 28 HA 0.08 0.08 0.27 -0.75 4.34 4.02 3huyP1 ARG 28 HB2 0.06 0.03 0.16 -0.04 1.90 2.11 3huyP1 ARG 28 HB3 0.07 -0.06 0.10 -0.04 1.80 1.87 3huyP1 ARG 28 HG2 0.13 -0.00 -0.12 -0.04 1.67 1.64 3huyP1 ARG 28 HG3 0.12 0.10 0.12 -0.04 1.67 1.97 3huyP1 ARG 28 HD2 0.14 -0.03 0.06 -0.04 3.22 3.35 3huyP1 ARG 28 HD3 0.08 0.00 0.06 -0.04 3.22 3.32 3huyP1 ASP 29 H 0.06 -0.01 -0.38 -0.55 8.40 7.53 3huyP1 ASP 29 HA 0.24 0.19 0.78 -0.75 4.63 5.08 3huyP1 ASP 29 HB2 0.00 -0.04 -0.00 -0.04 2.71 2.63 3huyP1 ASP 29 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 3huyP1 GLY 30 H 0.07 1.15 -0.13 -0.55 8.43 8.97 3huyP1 GLY 30 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 3huyP1 GLY 30 HA3 0.02 -0.16 0.42 -0.51 4.01 3.78 3huyP1 LYS 31 H -0.00 0.07 0.13 -0.55 8.42 8.06 3huyP1 LYS 31 HA -0.15 0.20 0.88 -0.75 4.32 4.49 3huyP1 LYS 31 HB2 -0.05 0.00 0.04 -0.04 1.87 1.82 3huyP1 LYS 31 HB3 -0.03 -0.07 0.15 -0.04 1.79 1.80 3huyP1 LYS 31 HG2 -0.04 0.06 -0.33 -0.04 1.46 1.11 3huyP1 LYS 31 HG3 -0.10 0.04 0.02 -0.04 1.46 1.37 3huyP1 LYS 31 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 3huyP1 LYS 31 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 3huyP1 LYS 31 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 3huyP1 LYS 31 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 3huyP1 TYR 32 H -0.41 0.19 0.06 -0.55 8.29 7.58 3huyP1 TYR 32 HA -0.03 0.12 0.90 -0.75 4.56 4.79 3huyP1 TYR 32 HB2 -0.04 0.03 -0.14 -0.04 3.06 2.86 3huyP1 TYR 32 HB3 0.00 0.04 -0.26 -0.04 2.98 2.72 3huyP1 TYR 32 HD2 0.04 0.04 -0.40 -0.04 7.15 6.78 3huyP1 TYR 32 HE2 0.07 0.00 -0.09 -0.04 6.85 6.80 3huyP1 ILE 33 H 0.03 0.38 0.35 -0.55 8.25 8.46 3huyP1 ILE 33 HA 0.05 0.10 0.64 -0.75 4.18 4.22 3huyP1 ILE 33 HB -0.24 0.04 -0.03 -0.04 1.89 1.61 3huyP1 ILE 33 HG12 -0.20 0.49 0.32 -0.04 1.49 2.06 3huyP1 ILE 33 HG13 -0.34 0.02 -0.09 -0.04 1.21 0.75 3huyP1 ILE 33 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.90 3huyP1 ILE 33 HD13 -0.05 -0.08 0.02 -0.04 0.88 0.72 3huyP1 GLU 34 H -0.04 0.34 0.12 -0.55 8.60 8.48 3huyP1 GLU 34 HA 0.12 0.09 0.62 -0.75 4.29 4.36 3huyP1 GLU 34 HB2 0.18 0.14 -0.38 -0.04 2.09 1.99 3huyP1 GLU 34 HB3 0.02 -0.05 -0.04 -0.04 1.99 1.88 3huyP1 GLU 34 HG2 0.13 0.01 -0.32 -0.04 2.34 2.11 3huyP1 GLU 34 HG3 0.14 0.02 0.04 -0.04 2.34 2.49 3huyP1 LYS 35 H -0.00 0.19 0.12 -0.55 8.42 8.17 3huyP1 LYS 35 HA -0.40 0.15 0.77 -0.75 4.32 4.09 3huyP1 LYS 35 HB2 -0.25 0.03 0.05 -0.04 1.87 1.65 3huyP1 LYS 35 HB3 0.00 -0.02 0.18 -0.04 1.79 1.91 3huyP1 LYS 35 HG2 -0.01 -0.12 -0.27 -0.04 1.46 1.01 3huyP1 LYS 35 HG3 -0.11 0.17 -0.08 -0.04 1.46 1.40 3huyP1 LYS 35 HD2 0.04 0.03 -0.04 -0.04 1.69 1.69 3huyP1 LYS 35 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 3huyP1 LYS 35 HE2 0.15 -0.06 -0.12 -0.04 2.99 2.92 3huyP1 LYS 35 HE3 0.11 0.08 -0.17 -0.04 2.99 2.97 3huyP1 ILE 36 H -0.11 0.65 0.34 -0.55 8.25 8.58 3huyP1 ILE 36 HA -0.01 0.18 1.05 -0.75 4.18 4.65 3huyP1 ILE 36 HB 0.04 -0.13 0.16 -0.04 1.89 1.93 3huyP1 ILE 36 HG12 -0.04 -0.00 -0.02 -0.04 1.49 1.38 3huyP1 ILE 36 HG13 -0.02 0.06 -0.08 -0.04 1.21 1.13 3huyP1 ILE 36 HG23 0.13 0.01 -0.28 -0.04 0.93 0.75 3huyP1 ILE 36 HD13 0.08 -0.01 -0.09 -0.04 0.88 0.82 3huyP1 GLY 37 H -0.03 0.13 -0.13 -0.55 8.43 7.85 3huyP1 GLY 37 HA2 -0.19 -0.01 0.20 -0.51 4.01 3.50 3huyP1 GLY 37 HA3 -0.09 0.20 1.00 -0.51 4.01 4.61 3huyP1 TYR 38 H -0.39 0.69 0.23 -0.55 8.29 8.27 3huyP1 TYR 38 HA 0.05 -0.10 0.73 -0.75 4.56 4.49 3huyP1 TYR 38 HB2 0.07 0.11 0.03 -0.04 3.06 3.22 3huyP1 TYR 38 HB3 0.00 0.05 -0.11 -0.04 2.98 2.88 3huyP1 TYR 38 HD2 0.07 -0.00 -0.34 -0.04 7.15 6.83 3huyP1 TYR 38 HE2 0.03 0.18 0.01 -0.04 6.85 7.03 3huyP1 TYR 39 H 0.34 0.32 -0.10 -0.55 8.29 8.30 3huyP1 TYR 39 HA 0.30 0.28 0.73 -0.75 4.56 5.12 3huyP1 TYR 39 HB2 0.13 0.12 -0.14 -0.04 3.06 3.12 3huyP1 TYR 39 HB3 0.15 -0.16 -0.09 -0.04 2.98 2.83 3huyP1 TYR 39 HD2 0.28 0.15 -0.03 -0.04 7.15 7.51 3huyP1 TYR 39 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 3huyP1 ASP 40 H 0.44 0.42 0.16 -0.55 8.40 8.87 3huyP1 ASP 40 HA -0.30 0.17 0.84 -0.75 4.63 4.59 3huyP1 ASP 40 HB2 -0.11 0.07 0.08 -0.04 2.71 2.72 3huyP1 ASP 40 HB3 0.21 -0.02 0.28 -0.04 2.70 3.12 3huyP1 PRO 41 HA -0.16 0.09 0.28 -0.51 4.44 4.14 3huyP1 PRO 41 HB2 -0.05 0.05 0.06 -0.04 2.28 2.29 3huyP1 PRO 41 HB3 -0.27 -0.00 0.08 -0.04 2.02 1.79 3huyP1 PRO 41 HG2 -0.11 0.10 -0.09 -0.04 2.03 1.88 3huyP1 PRO 41 HG3 0.20 -0.02 -0.03 -0.04 2.03 2.14 3huyP1 PRO 41 HD2 -0.31 0.23 0.13 -0.04 3.68 3.69 3huyP1 PRO 41 HD3 -0.34 0.17 0.16 -0.04 3.65 3.60 3huyP1 ARG 42 H -0.21 0.04 -0.66 -0.55 8.46 7.08 3huyP1 ARG 42 HA -0.16 0.26 0.97 -0.75 4.34 4.65 3huyP1 ARG 42 HB2 -0.12 -0.03 0.01 -0.04 1.90 1.71 3huyP1 ARG 42 HB3 -0.09 0.02 0.11 -0.04 1.80 1.80 3huyP1 ARG 42 HG2 -0.08 0.06 -0.17 -0.04 1.67 1.45 3huyP1 ARG 42 HG3 -0.10 -0.00 -0.13 -0.04 1.67 1.39 3huyP1 ARG 42 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 3huyP1 ARG 42 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 3huyP1 LYS 43 H -0.25 0.58 0.12 -0.55 8.42 8.31 3huyP1 LYS 43 HA -0.13 0.02 0.40 -0.75 4.32 3.85 3huyP1 LYS 43 HB2 -0.47 0.13 -0.06 -0.04 1.87 1.43 3huyP1 LYS 43 HB3 -0.72 -0.02 0.17 -0.04 1.79 1.19 3huyP1 LYS 43 HG2 -2.22 -0.01 -0.04 -0.04 1.46 -0.85 3huyP1 LYS 43 HG3 -2.69 0.05 0.02 -0.04 1.46 -1.20 3huyP1 LYS 43 HD2 -0.55 -0.08 -0.56 -0.04 1.69 0.46 3huyP1 LYS 43 HD3 -0.54 0.03 -0.26 -0.04 1.68 0.88 3huyP1 LYS 43 HE2 -0.85 -0.03 -0.07 -0.04 2.99 2.00 3huyP1 LYS 43 HE3 -0.90 -0.02 -0.10 -0.04 2.99 1.93 3huyP1 THR 44 H -0.02 0.04 -0.34 -0.55 8.28 7.40 3huyP1 THR 44 HA 0.01 0.16 0.46 -0.75 4.39 4.26 3huyP1 THR 44 HB 0.04 -0.00 0.17 -0.04 4.32 4.48 3huyP1 THR 44 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 3huyP1 THR 45 H 0.20 0.10 -1.19 -0.55 8.28 6.84 3huyP1 THR 45 HA 0.13 0.22 0.58 -0.75 4.39 4.57 3huyP1 THR 45 HB 0.13 0.15 -0.21 -0.04 4.32 4.36 3huyP1 THR 45 HG23 0.26 -0.05 -0.28 -0.04 1.22 1.11 3huyP1 PRO 46 HA 0.20 0.11 0.43 -0.51 4.44 4.68 3huyP1 PRO 46 HB2 0.06 0.03 0.05 -0.04 2.28 2.37 3huyP1 PRO 46 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 3huyP1 PRO 46 HG2 0.07 0.01 0.03 -0.04 2.03 2.11 3huyP1 PRO 46 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 3huyP1 PRO 46 HD2 0.10 0.13 0.20 -0.04 3.68 4.07 3huyP1 PRO 46 HD3 0.10 0.17 0.06 -0.04 3.65 3.95 3huyP1 ASP 47 H 0.15 0.00 -0.97 -0.55 8.40 7.04 3huyP1 ASP 47 HA -0.09 0.22 0.85 -0.75 4.63 4.85 3huyP1 ASP 47 HB2 0.16 0.00 0.14 -0.04 2.71 2.98 3huyP1 ASP 47 HB3 0.13 -0.02 0.12 -0.04 2.70 2.89 3huyP1 TRP 48 H -0.49 0.31 -0.12 -0.55 7.97 7.12 3huyP1 TRP 48 HA 0.22 0.17 0.86 -0.75 4.62 5.12 3huyP1 TRP 48 HB2 0.12 0.04 0.36 -0.04 3.23 3.71 3huyP1 TRP 48 HB3 0.08 -0.06 0.15 -0.04 3.23 3.36 3huyP1 TRP 48 HD1 0.06 0.49 0.12 -0.04 7.22 7.85 3huyP1 TRP 48 HE1 0.04 0.02 -0.01 -0.04 10.20 10.21 3huyP1 TRP 48 HE3 0.36 -0.11 -0.09 -0.04 7.59 7.71 3huyP1 TRP 48 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 3huyP1 TRP 48 HZ3 -0.03 -0.03 -0.09 -0.04 7.13 6.93 3huyP1 TRP 48 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 3huyP1 LEU 49 H -0.28 0.06 -0.35 -0.55 8.37 7.25 3huyP1 LEU 49 HA 0.07 0.22 0.61 -0.75 4.35 4.50 3huyP1 LEU 49 HB2 -0.45 0.07 -0.20 -0.04 1.64 1.02 3huyP1 LEU 49 HB3 -0.92 -0.00 -0.04 -0.04 1.64 0.63 3huyP1 LEU 49 HG -0.25 0.02 0.05 -0.04 1.64 1.41 3huyP1 LEU 49 HD13 -0.10 0.01 -0.10 -0.04 0.93 0.71 3huyP1 LEU 49 HD23 -0.12 0.00 -0.08 -0.04 0.89 0.64 3huyP1 LYS 50 H -0.43 0.10 0.04 -0.55 8.42 7.58 3huyP1 LYS 50 HA -0.29 0.07 0.47 -0.75 4.32 3.81 3huyP1 LYS 50 HB2 -0.43 0.01 0.11 -0.04 1.87 1.52 3huyP1 LYS 50 HB3 -1.78 -0.06 0.10 -0.04 1.79 0.00 3huyP1 LYS 50 HG2 -0.18 0.04 0.05 -0.04 1.46 1.33 3huyP1 LYS 50 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.31 3huyP1 LYS 50 HD2 -0.26 -0.05 -0.19 -0.04 1.69 1.14 3huyP1 LYS 50 HD3 -0.29 0.06 -0.56 -0.04 1.68 0.85 3huyP1 LYS 50 HE2 -0.09 0.06 -0.08 -0.04 2.99 2.85 3huyP1 LYS 50 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.83 3huyP1 VAL 51 H -0.19 0.29 0.26 -0.55 8.24 8.05 3huyP1 VAL 51 HA -0.15 0.10 0.71 -0.75 4.13 4.05 3huyP1 VAL 51 HB -0.10 0.06 0.01 -0.04 2.12 2.05 3huyP1 VAL 51 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 3huyP1 VAL 51 HG23 -0.11 0.05 -0.34 -0.04 0.95 0.51 3huyP1 ASP 52 H -0.05 0.39 -0.10 -0.55 8.40 8.09 3huyP1 ASP 52 HA -0.04 0.22 0.84 -0.75 4.63 4.90 3huyP1 ASP 52 HB2 -0.03 0.06 0.01 -0.04 2.71 2.72 3huyP1 ASP 52 HB3 -0.00 0.03 0.19 -0.04 2.70 2.87 3huyP1 VAL 53 H -0.03 0.40 -0.28 -0.55 8.24 7.77 3huyP1 VAL 53 HA 0.00 0.02 0.20 -0.75 4.13 3.60 3huyP1 VAL 53 HB -0.00 0.15 0.09 -0.04 2.12 2.32 3huyP1 VAL 53 HG13 -0.02 0.03 0.03 -0.04 0.97 0.96 3huyP1 VAL 53 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.75 3huyP1 GLU 54 H -0.01 -0.06 -0.84 -0.55 8.60 7.14 3huyP1 GLU 54 HA -0.01 0.10 0.42 -0.75 4.29 4.04 3huyP1 GLU 54 HB2 -0.02 -0.12 0.15 -0.04 2.09 2.06 3huyP1 GLU 54 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 3huyP1 GLU 54 HG2 -0.02 -0.08 -0.03 -0.04 2.34 2.17 3huyP1 GLU 54 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 3huyP1 ARG 55 H -0.01 0.14 0.12 -0.55 8.46 8.16 3huyP1 ARG 55 HA -0.13 0.04 0.40 -0.75 4.34 3.89 3huyP1 ARG 55 HB2 0.07 -0.00 0.12 -0.04 1.90 2.05 3huyP1 ARG 55 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 3huyP1 ARG 55 HG2 -0.01 -0.02 0.11 -0.04 1.67 1.71 3huyP1 ARG 55 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 3huyP1 ARG 55 HD2 -0.08 -0.06 -0.01 -0.04 3.22 3.03 3huyP1 ARG 55 HD3 -0.09 0.02 0.02 -0.04 3.22 3.13 3huyP1 ALA 56 H 0.06 0.24 -0.27 -0.55 8.40 7.89 3huyP1 ALA 56 HA 0.20 -0.02 0.21 -0.75 4.34 3.98 3huyP1 ALA 56 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 3huyP1 ARG 57 H 0.01 0.45 -0.20 -0.55 8.46 8.17 3huyP1 ARG 57 HA -0.05 0.03 0.36 -0.75 4.34 3.93 3huyP1 ARG 57 HB2 -0.01 0.03 0.21 -0.04 1.90 2.09 3huyP1 ARG 57 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 3huyP1 ARG 57 HG2 -0.02 0.32 0.23 -0.04 1.67 2.17 3huyP1 ARG 57 HG3 -0.02 -0.08 0.09 -0.04 1.67 1.62 3huyP1 ARG 57 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.09 3huyP1 ARG 57 HD3 -0.07 0.03 0.05 -0.04 3.22 3.19 3huyP1 TYR 58 H 0.04 0.28 -0.05 -0.55 8.29 8.02 3huyP1 TYR 58 HA -0.16 -0.04 0.32 -0.75 4.56 3.94 3huyP1 TYR 58 HB2 -0.25 -0.06 0.13 -0.04 3.06 2.84 3huyP1 TYR 58 HB3 -0.42 0.21 0.24 -0.04 2.98 2.96 3huyP1 TYR 58 HD2 -0.60 0.07 -0.38 -0.04 7.15 6.20 3huyP1 TYR 58 HE2 -0.66 -0.00 -0.07 -0.04 6.85 6.08 3huyP1 TRP 59 H 0.11 0.42 -0.09 -0.55 7.97 7.86 3huyP1 TRP 59 HA 0.30 -0.01 0.36 -0.75 4.62 4.51 3huyP1 TRP 59 HB2 0.06 0.04 0.03 -0.04 3.23 3.32 3huyP1 TRP 59 HB3 0.06 0.04 -0.03 -0.04 3.23 3.26 3huyP1 TRP 59 HD1 -0.02 -0.08 -0.20 -0.04 7.22 6.88 3huyP1 TRP 59 HE1 -0.10 -0.06 -0.09 -0.04 10.20 9.91 3huyP1 TRP 59 HE3 0.19 0.15 0.05 -0.04 7.59 7.93 3huyP1 TRP 59 HZ2 -0.10 -0.01 -0.07 -0.04 7.44 7.22 3huyP1 TRP 59 HZ3 0.16 0.02 -0.01 -0.04 7.13 7.26 3huyP1 TRP 59 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.11 3huyP1 LEU 60 H 0.15 0.74 -0.22 -0.55 8.37 8.50 3huyP1 LEU 60 HA 0.07 -0.06 0.28 -0.75 4.35 3.89 3huyP1 LEU 60 HB2 -0.02 0.23 0.14 -0.04 1.64 1.94 3huyP1 LEU 60 HB3 -0.08 -0.09 -0.06 -0.04 1.64 1.36 3huyP1 LEU 60 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 3huyP1 LEU 60 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.50 3huyP1 LEU 60 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 3huyP1 SER 61 H -0.04 0.61 -0.10 -0.55 8.46 8.38 3huyP1 SER 61 HA -0.07 -0.01 0.52 -0.75 4.49 4.18 3huyP1 SER 61 HB2 -0.15 -0.11 0.14 -0.04 3.95 3.79 3huyP1 SER 61 HB3 -0.11 -0.06 0.00 -0.04 3.93 3.72 3huyP1 VAL 62 H 0.02 0.41 -0.69 -0.55 8.24 7.44 3huyP1 VAL 62 HA -0.03 0.07 0.76 -0.75 4.13 4.17 3huyP1 VAL 62 HB 0.05 -0.10 0.22 -0.04 2.12 2.24 3huyP1 VAL 62 HG13 -0.27 -0.03 -0.16 -0.04 0.97 0.47 3huyP1 VAL 62 HG23 0.20 0.09 0.01 -0.04 0.95 1.21 3huyP1 GLY 63 H 0.02 0.20 -0.16 -0.55 8.43 7.95 3huyP1 GLY 63 HA2 0.03 -0.10 0.42 -0.51 4.01 3.85 3huyP1 GLY 63 HA3 0.05 0.04 0.57 -0.51 4.01 4.16 3huyP1 ALA 64 H 0.03 -0.23 0.23 -0.55 8.40 7.89 3huyP1 ALA 64 HA 0.03 0.22 0.24 -0.75 4.34 4.08 3huyP1 ALA 64 HB3 0.12 0.14 -0.22 -0.04 1.41 1.41 3huyP1 GLN 65 H 0.02 -0.16 0.18 -0.55 8.47 7.97 3huyP1 GLN 65 HA 0.03 0.03 0.37 -0.75 4.36 4.04 3huyP1 GLN 65 HB2 0.01 0.03 0.06 -0.04 2.15 2.20 3huyP1 GLN 65 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 3huyP1 GLN 65 HG2 0.02 -0.05 0.14 -0.04 2.40 2.47 3huyP1 GLN 65 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 3huyP1 GLN 65 HE21 0.02 0.00 0.04 -0.04 6.97 6.99 3huyP1 GLN 65 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3huyP1 PRO 66 HA 0.02 0.26 0.90 -0.51 4.44 5.11 3huyP1 PRO 66 HB2 0.06 -0.13 -0.04 -0.04 2.28 2.13 3huyP1 PRO 66 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 3huyP1 PRO 66 HG2 0.10 -0.00 0.09 -0.04 2.03 2.18 3huyP1 PRO 66 HG3 0.13 0.01 0.01 -0.04 2.03 2.14 3huyP1 PRO 66 HD2 0.05 0.01 0.17 -0.04 3.68 3.87 3huyP1 PRO 66 HD3 0.03 0.15 -0.09 -0.04 3.65 3.70 3huyP1 THR 67 H 0.02 0.32 0.27 -0.55 8.28 8.34 3huyP1 THR 67 HA 0.01 0.10 0.34 -0.75 4.39 4.09 3huyP1 THR 67 HB 0.01 -0.07 -0.06 -0.04 4.32 4.15 3huyP1 THR 67 HG23 0.00 -0.05 0.02 -0.04 1.22 1.15 3huyP1 ASP 68 H 0.01 0.15 0.17 -0.55 8.40 8.18 3huyP1 ASP 68 HA 0.01 0.19 0.50 -0.75 4.63 4.58 3huyP1 ASP 68 HB2 -0.00 -0.10 0.22 -0.04 2.71 2.79 3huyP1 ASP 68 HB3 -0.00 0.05 0.06 -0.04 2.70 2.76 3huyP1 THR 69 H -0.01 0.14 -0.01 -0.55 8.28 7.86 3huyP1 THR 69 HA -0.03 0.10 0.34 -0.75 4.39 4.05 3huyP1 THR 69 HB -0.02 0.04 0.11 -0.04 4.32 4.40 3huyP1 THR 69 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.12 3huyP1 ALA 70 H -0.00 0.48 -1.27 -0.55 8.40 7.06 3huyP1 ALA 70 HA -0.01 0.16 0.80 -0.75 4.34 4.53 3huyP1 ALA 70 HB3 0.01 0.06 -0.08 -0.04 1.41 1.37 3huyP1 ARG 71 H 0.03 0.55 0.10 -0.55 8.46 8.59 3huyP1 ARG 71 HA 0.18 0.06 0.38 -0.75 4.34 4.20 3huyP1 ARG 71 HB2 0.26 -0.01 0.02 -0.04 1.90 2.13 3huyP1 ARG 71 HB3 0.19 0.11 0.10 -0.04 1.80 2.16 3huyP1 ARG 71 HG2 0.01 0.33 0.29 -0.04 1.67 2.25 3huyP1 ARG 71 HG3 -0.06 -0.07 -0.17 -0.04 1.67 1.34 3huyP1 ARG 71 HD2 0.07 0.14 0.06 -0.04 3.22 3.45 3huyP1 ARG 71 HD3 0.02 -0.07 0.05 -0.04 3.22 3.18 3huyP1 ARG 72 H -0.04 0.22 -0.21 -0.55 8.46 7.89 3huyP1 ARG 72 HA -0.10 0.07 0.28 -0.75 4.34 3.83 3huyP1 ARG 72 HB2 -0.05 0.00 0.03 -0.04 1.90 1.83 3huyP1 ARG 72 HB3 -0.08 -0.01 -0.15 -0.04 1.80 1.52 3huyP1 ARG 72 HG2 -0.07 0.02 -0.09 -0.04 1.67 1.48 3huyP1 ARG 72 HG3 -0.06 0.01 -0.02 -0.04 1.67 1.56 3huyP1 ARG 72 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 3huyP1 ARG 72 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3huyP1 LEU 73 H -0.08 0.12 -0.54 -0.55 8.37 7.33 3huyP1 LEU 73 HA -0.12 0.05 0.25 -0.75 4.35 3.78 3huyP1 LEU 73 HB2 -0.07 0.12 0.03 -0.04 1.64 1.68 3huyP1 LEU 73 HB3 -0.13 0.04 -0.14 -0.04 1.64 1.37 3huyP1 LEU 73 HG -0.18 0.04 -0.06 -0.04 1.64 1.39 3huyP1 LEU 73 HD13 -0.37 -0.00 -0.09 -0.04 0.93 0.43 3huyP1 LEU 73 HD23 -0.40 -0.01 -0.14 -0.04 0.89 0.30 3huyP1 LEU 74 H 0.02 0.51 -0.04 -0.55 8.37 8.31 3huyP1 LEU 74 HA 0.05 0.02 0.16 -0.75 4.35 3.83 3huyP1 LEU 74 HB2 0.30 0.00 0.03 -0.04 1.64 1.93 3huyP1 LEU 74 HB3 0.30 -0.01 -0.05 -0.04 1.64 1.83 3huyP1 LEU 74 HG 0.05 -0.03 -0.06 -0.04 1.64 1.56 3huyP1 LEU 74 HD13 0.06 0.04 -0.15 -0.04 0.93 0.84 3huyP1 LEU 74 HD23 0.07 0.01 -0.10 -0.04 0.89 0.82 3huyP1 ARG 75 H -0.08 0.51 -0.98 -0.55 8.46 7.35 3huyP1 ARG 75 HA -0.18 -0.14 0.55 -0.75 4.34 3.81 3huyP1 ARG 75 HB2 -0.53 0.05 0.06 -0.04 1.90 1.44 3huyP1 ARG 75 HB3 -0.20 0.36 0.28 -0.04 1.80 2.20 3huyP1 ARG 75 HG2 -0.17 -0.01 -0.17 -0.04 1.67 1.28 3huyP1 ARG 75 HG3 -0.37 -0.10 0.03 -0.04 1.67 1.19 3huyP1 ARG 75 HD2 -0.16 0.01 0.00 -0.04 3.22 3.04 3huyP1 ARG 75 HD3 -0.18 -0.04 -0.02 -0.04 3.22 2.94 3huyP1 GLN 76 H -0.09 0.55 0.21 -0.55 8.47 8.60 3huyP1 GLN 76 HA -0.05 0.00 0.42 -0.75 4.36 3.98 3huyP1 GLN 76 HB2 -0.04 -0.05 0.12 -0.04 2.15 2.14 3huyP1 GLN 76 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 3huyP1 GLN 76 HG2 -0.06 0.04 0.04 -0.04 2.40 2.38 3huyP1 GLN 76 HG3 0.00 -0.02 0.13 -0.04 2.39 2.46 3huyP1 GLN 76 HE21 0.07 -0.03 -0.05 -0.04 6.97 6.92 3huyP1 GLN 76 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 3huyP1 ALA 77 H -0.03 0.03 -1.32 -0.55 8.40 6.52 3huyP1 ALA 77 HA -0.08 0.13 0.77 -0.75 4.34 4.41 3huyP1 ALA 77 HB3 -0.07 -0.03 -0.14 -0.04 1.41 1.14 3huyP1 GLY 78 H -0.00 0.49 -0.01 -0.55 8.43 8.35 3huyP1 GLY 78 HA2 0.05 -0.09 0.51 -0.51 4.01 3.97 3huyP1 GLY 78 HA3 0.01 0.04 0.46 -0.51 4.01 4.01 3huyP1 VAL 79 H 0.29 0.26 0.23 -0.55 8.24 8.46 3huyP1 VAL 79 HA 0.05 0.26 0.94 -0.75 4.13 4.62 3huyP1 VAL 79 HB 0.13 -0.06 -0.01 -0.04 2.12 2.14 3huyP1 VAL 79 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 3huyP1 VAL 79 HG23 0.07 0.14 -0.16 -0.04 0.95 0.96 3huyP1 PHE 80 H 0.29 -0.09 -0.01 -0.55 8.34 7.98 3huyP1 PHE 80 HA -0.00 0.23 0.80 -0.75 4.62 4.89 3huyP1 PHE 80 HB2 -0.01 -0.13 0.12 -0.04 3.15 3.09 3huyP1 PHE 80 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.99 3huyP1 PHE 80 HD2 -0.01 -0.13 -0.28 -0.04 7.28 6.82 3huyP1 PHE 80 HE2 -0.01 -0.05 -0.15 -0.04 7.38 7.14 3huyP1 PHE 80 HZ -0.00 -0.05 -0.05 -0.04 7.32 7.17 3huyP1 ARG 81 H 0.16 -0.03 0.13 -0.55 8.46 8.16 3huyP1 ARG 81 HA 0.06 -0.04 0.38 -0.75 4.34 3.98 3huyP1 ARG 81 HB2 0.03 0.01 0.15 -0.04 1.90 2.04 3huyP1 ARG 81 HB3 0.04 -0.00 0.09 -0.04 1.80 1.89 3huyP1 ARG 81 HG2 0.02 0.08 -0.29 -0.04 1.67 1.43 3huyP1 ARG 81 HG3 0.02 -0.16 -0.01 -0.04 1.67 1.48 3huyP1 ARG 81 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 3huyP1 ARG 81 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 3huyP1 GLN 82 H 0.03 -0.01 0.19 -0.55 8.47 8.14 3huyP1 GLN 82 HA 0.01 0.22 0.88 -0.75 4.36 4.72 3huyP1 GLN 82 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 3huyP1 GLN 82 HB3 0.01 0.12 -0.01 -0.04 2.02 2.10 3huyP1 GLN 82 HG2 0.01 0.12 -0.15 -0.04 2.40 2.34 3huyP1 GLN 82 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 3huyP1 GLN 82 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.87 3huyP1 GLN 82 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 3huyP1 GLU 83 H 0.01 -0.16 0.02 -0.55 8.60 7.92 3huyP1 GLU 83 HA 0.01 -0.13 0.18 -0.75 4.29 3.59 3huyP1 GLU 83 HB2 0.00 0.15 -0.35 -0.04 2.09 1.85 3huyP1 GLU 83 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 3huyP1 GLU 83 HG2 0.00 -0.07 -0.14 -0.04 2.34 2.09 3huyP1 GLU 83 HG3 0.00 -0.01 -0.09 -0.04 2.34 2.21