============================================================================= 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 60.815 22.748 77.785 -99.200 -91.000 HIS 13 0.900 74.592 17.954 87.060 -99.200 -91.000 HIS 16 0.900 66.230 26.991 84.569 -99.200 -91.000 TYR 17 0.840 61.641 20.041 86.386 -99.200 -91.000 TYR 32 0.840 53.737 23.319 75.730 -99.200 -91.000 TYR 38 0.840 58.331 31.093 85.164 -99.200 -91.000 TYR 39 0.840 59.460 23.659 90.817 -99.200 -91.000 TRP 48 1.040 61.045 31.054 93.610 -99.200 -91.000 TRP6 48 1.020 59.743 29.177 94.244 -99.200 -91.000 TYR 58 0.840 39.190 26.161 79.383 -99.200 -91.000 TRP 59 1.040 43.554 23.887 80.141 -99.200 -91.000 TRP6 59 1.020 42.573 22.959 78.200 -99.200 -91.000 PHE 80 1.000 44.353 22.380 94.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huwP1 MET 1 HA 0.03 -0.01 0.18 -0.75 4.52 3.97 3huwP1 MET 1 HB2 0.04 0.05 0.03 -0.04 2.15 2.22 3huwP1 MET 1 HB3 0.03 -0.02 0.03 -0.04 2.03 2.03 3huwP1 MET 1 HG2 0.03 0.16 -0.52 -0.04 2.63 2.26 3huwP1 MET 1 HG3 0.03 -0.04 -0.08 -0.04 2.56 2.43 3huwP1 MET 1 HE3 0.02 0.00 0.00 -0.04 2.10 2.08 3huwP1 VAL 2 H 0.04 0.21 0.08 -0.55 8.24 8.02 3huwP1 VAL 2 HA -0.02 -0.06 0.72 -0.75 4.13 4.01 3huwP1 VAL 2 HB -0.02 -0.06 -0.01 -0.04 2.12 1.98 3huwP1 VAL 2 HG13 0.11 0.01 0.09 -0.04 0.97 1.14 3huwP1 VAL 2 HG23 -0.19 -0.01 -0.31 -0.04 0.95 0.39 3huwP1 LYS 3 H -0.04 0.56 0.36 -0.55 8.42 8.75 3huwP1 LYS 3 HA 0.01 0.34 0.76 -0.75 4.32 4.67 3huwP1 LYS 3 HB2 -0.02 0.04 0.03 -0.04 1.87 1.89 3huwP1 LYS 3 HB3 -0.01 -0.15 -0.01 -0.04 1.79 1.58 3huwP1 LYS 3 HG2 0.01 0.15 -0.08 -0.04 1.46 1.50 3huwP1 LYS 3 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.31 3huwP1 LYS 3 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 3huwP1 LYS 3 HD3 0.01 -0.06 -0.17 -0.04 1.68 1.41 3huwP1 LYS 3 HE2 0.01 0.03 -0.09 -0.04 2.99 2.89 3huwP1 LYS 3 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 3huwP1 ILE 4 H 0.00 0.29 0.12 -0.55 8.25 8.11 3huwP1 ILE 4 HA -0.07 0.30 0.88 -0.75 4.18 4.54 3huwP1 ILE 4 HB 0.02 -0.12 0.18 -0.04 1.89 1.92 3huwP1 ILE 4 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.22 3huwP1 ILE 4 HG13 0.04 0.13 -0.46 -0.04 1.21 0.88 3huwP1 ILE 4 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.67 3huwP1 ILE 4 HD13 0.10 -0.02 -0.09 -0.04 0.88 0.83 3huwP1 ARG 5 H -0.05 0.67 0.17 -0.55 8.46 8.69 3huwP1 ARG 5 HA -0.00 0.01 0.95 -0.75 4.34 4.55 3huwP1 ARG 5 HB2 0.00 -0.09 0.11 -0.04 1.90 1.89 3huwP1 ARG 5 HB3 -0.01 -0.03 -0.17 -0.04 1.80 1.55 3huwP1 ARG 5 HG2 -0.04 0.04 -0.16 -0.04 1.67 1.47 3huwP1 ARG 5 HG3 -0.03 0.09 -0.38 -0.04 1.67 1.31 3huwP1 ARG 5 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 3huwP1 ARG 5 HD3 -0.02 0.02 -0.20 -0.04 3.22 2.97 3huwP1 LEU 6 H 0.03 0.11 0.11 -0.55 8.37 8.07 3huwP1 LEU 6 HA 0.00 0.30 0.58 -0.75 4.35 4.48 3huwP1 LEU 6 HB2 0.23 0.01 0.01 -0.04 1.64 1.84 3huwP1 LEU 6 HB3 0.31 -0.12 -0.15 -0.04 1.64 1.64 3huwP1 LEU 6 HG 0.14 -0.02 -0.27 -0.04 1.64 1.45 3huwP1 LEU 6 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.67 3huwP1 LEU 6 HD23 0.21 0.02 -0.10 -0.04 0.89 0.97 3huwP1 ALA 7 H -0.14 0.24 0.01 -0.55 8.40 7.95 3huwP1 ALA 7 HA -0.24 0.15 0.82 -0.75 4.34 4.31 3huwP1 ALA 7 HB3 -0.33 0.05 0.00 -0.04 1.41 1.09 3huwP1 ARG 8 H -0.38 0.13 -0.14 -0.55 8.46 7.52 3huwP1 ARG 8 HA -0.83 -0.12 0.26 -0.75 4.34 2.89 3huwP1 ARG 8 HB2 -0.69 -0.05 0.07 -0.04 1.90 1.19 3huwP1 ARG 8 HB3 -0.35 0.01 0.04 -0.04 1.80 1.46 3huwP1 ARG 8 HG2 -0.30 0.26 -0.14 -0.04 1.67 1.45 3huwP1 ARG 8 HG3 -0.87 -0.12 -0.04 -0.04 1.67 0.60 3huwP1 ARG 8 HD2 -0.19 -0.04 -0.01 -0.04 3.22 2.94 3huwP1 ARG 8 HD3 -0.15 0.01 -0.04 -0.04 3.22 2.99 3huwP1 PHE 9 H -0.14 0.30 0.12 -0.55 8.34 8.07 3huwP1 PHE 9 HA -0.05 0.17 0.80 -0.75 4.62 4.78 3huwP1 PHE 9 HB2 0.01 0.13 0.21 -0.04 3.15 3.45 3huwP1 PHE 9 HB3 -0.02 -0.25 0.31 -0.04 3.06 3.06 3huwP1 PHE 9 HD2 0.01 -0.06 0.06 -0.04 7.28 7.25 3huwP1 PHE 9 HE2 0.04 -0.04 0.06 -0.04 7.38 7.40 3huwP1 PHE 9 HZ 0.16 0.01 0.04 -0.04 7.32 7.49 3huwP1 GLY 10 H 0.17 0.07 0.19 -0.55 8.43 8.31 3huwP1 GLY 10 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 3huwP1 GLY 10 HA3 0.16 0.18 0.49 -0.51 4.01 4.32 3huwP1 SER 11 H 0.11 0.21 0.17 -0.55 8.46 8.39 3huwP1 SER 11 HA 0.03 0.22 0.86 -0.75 4.49 4.85 3huwP1 SER 11 HB2 0.07 0.06 0.09 -0.04 3.95 4.13 3huwP1 SER 11 HB3 0.05 -0.23 0.26 -0.04 3.93 3.96 3huwP1 LYS 12 H 0.04 0.16 0.17 -0.55 8.42 8.24 3huwP1 LYS 12 HA -0.04 0.11 0.58 -0.75 4.32 4.21 3huwP1 LYS 12 HB2 -0.01 0.03 0.10 -0.04 1.87 1.96 3huwP1 LYS 12 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 3huwP1 LYS 12 HG2 -0.30 -0.01 -0.02 -0.04 1.46 1.09 3huwP1 LYS 12 HG3 -0.12 0.02 0.05 -0.04 1.46 1.37 3huwP1 LYS 12 HD2 0.09 0.00 -0.03 -0.04 1.69 1.71 3huwP1 LYS 12 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 3huwP1 LYS 12 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3huwP1 LYS 12 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 3huwP1 HIS 13 H -0.13 0.16 0.10 -0.55 8.41 7.99 3huwP1 HIS 13 HA 0.03 0.02 0.33 -0.75 4.63 4.25 3huwP1 HIS 13 HB2 0.02 0.19 -0.32 -0.04 3.26 3.11 3huwP1 HIS 13 HB3 0.02 0.02 0.15 -0.04 3.20 3.34 3huwP1 HIS 13 HD2 0.01 0.01 -0.11 -0.04 6.97 6.84 3huwP1 HIS 13 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 3huwP1 ASN 14 H 0.10 0.09 -1.35 -0.55 8.53 6.82 3huwP1 ASN 14 HA 0.11 0.24 0.82 -0.75 4.76 5.18 3huwP1 ASN 14 HB2 0.11 0.12 -0.09 -0.04 2.88 2.98 3huwP1 ASN 14 HB3 0.13 -0.35 0.11 -0.04 2.79 2.64 3huwP1 ASN 14 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 3huwP1 ASN 14 HD22 0.04 -0.14 0.09 -0.04 7.74 7.69 3huwP1 PRO 15 HA 0.10 0.05 0.34 -0.51 4.44 4.42 3huwP1 PRO 15 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 3huwP1 PRO 15 HB3 0.37 0.00 0.02 -0.04 2.02 2.38 3huwP1 PRO 15 HG2 0.07 0.07 -0.03 -0.04 2.03 2.10 3huwP1 PRO 15 HG3 0.09 0.01 -0.04 -0.04 2.03 2.05 3huwP1 PRO 15 HD2 0.02 0.16 -0.08 -0.04 3.68 3.74 3huwP1 PRO 15 HD3 0.09 -0.04 -1.07 -0.04 3.65 2.58 3huwP1 HIS 16 H 0.11 0.23 -0.04 -0.55 8.41 8.17 3huwP1 HIS 16 HA 0.14 0.07 0.66 -0.75 4.63 4.75 3huwP1 HIS 16 HB2 0.09 -0.05 0.04 -0.04 3.26 3.30 3huwP1 HIS 16 HB3 0.10 0.02 0.03 -0.04 3.20 3.30 3huwP1 HIS 16 HD2 0.05 0.68 -0.20 -0.04 6.97 7.45 3huwP1 HIS 16 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 3huwP1 TYR 17 H 0.45 0.25 -0.08 -0.55 8.29 8.37 3huwP1 TYR 17 HA -0.01 0.10 0.45 -0.75 4.56 4.35 3huwP1 TYR 17 HB2 0.15 0.07 0.01 -0.04 3.06 3.25 3huwP1 TYR 17 HB3 0.07 -0.08 -0.09 -0.04 2.98 2.84 3huwP1 TYR 17 HD2 -0.01 -0.07 -0.12 -0.04 7.15 6.91 3huwP1 TYR 17 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 3huwP1 ARG 18 H -0.02 -0.01 -0.13 -0.55 8.46 7.75 3huwP1 ARG 18 HA 0.19 0.16 1.04 -0.75 4.34 4.98 3huwP1 ARG 18 HB2 0.42 0.02 -0.07 -0.04 1.90 2.23 3huwP1 ARG 18 HB3 0.01 0.05 0.17 -0.04 1.80 1.99 3huwP1 ARG 18 HG2 -0.09 0.14 -0.03 -0.04 1.67 1.65 3huwP1 ARG 18 HG3 0.14 0.07 0.11 -0.04 1.67 1.95 3huwP1 ARG 18 HD2 0.64 0.04 0.03 -0.04 3.22 3.90 3huwP1 ARG 18 HD3 0.14 -0.06 0.02 -0.04 3.22 3.28 3huwP1 ILE 19 H 0.09 0.08 -0.20 -0.55 8.25 7.67 3huwP1 ILE 19 HA 0.00 0.03 0.17 -0.75 4.18 3.63 3huwP1 ILE 19 HB -0.03 -0.22 -0.11 -0.04 1.89 1.48 3huwP1 ILE 19 HG12 0.07 -0.08 -0.49 -0.04 1.49 0.95 3huwP1 ILE 19 HG13 -0.03 0.09 -0.19 -0.04 1.21 1.04 3huwP1 ILE 19 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 3huwP1 ILE 19 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 3huwP1 VAL 20 H -0.08 0.20 0.17 -0.55 8.24 7.98 3huwP1 VAL 20 HA -0.16 -0.06 0.39 -0.75 4.13 3.55 3huwP1 VAL 20 HB -0.49 0.23 0.32 -0.04 2.12 2.15 3huwP1 VAL 20 HG13 -0.25 0.01 -0.27 -0.04 0.97 0.42 3huwP1 VAL 20 HG23 -0.42 0.16 -0.27 -0.04 0.95 0.38 3huwP1 VAL 21 H -0.24 0.54 0.24 -0.55 8.24 8.23 3huwP1 VAL 21 HA -0.24 0.34 0.85 -0.75 4.13 4.32 3huwP1 VAL 21 HB -0.74 -0.03 0.03 -0.04 2.12 1.33 3huwP1 VAL 21 HG13 -0.74 0.06 0.12 -0.04 0.97 0.37 3huwP1 VAL 21 HG23 -1.15 0.02 -0.16 -0.04 0.95 -0.39 3huwP1 THR 22 H -0.14 0.77 0.29 -0.55 8.28 8.65 3huwP1 THR 22 HA -0.10 -0.01 0.74 -0.75 4.39 4.27 3huwP1 THR 22 HB 0.01 -0.04 -0.34 -0.04 4.32 3.91 3huwP1 THR 22 HG23 -0.04 0.03 -0.32 -0.04 1.22 0.86 3huwP1 ASP 23 H -0.05 0.14 0.12 -0.55 8.40 8.06 3huwP1 ASP 23 HA -0.03 0.07 0.56 -0.75 4.63 4.48 3huwP1 ASP 23 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 3huwP1 ASP 23 HB3 -0.02 -0.04 0.13 -0.04 2.70 2.73 3huwP1 ALA 24 H -0.01 0.70 0.42 -0.55 8.40 8.96 3huwP1 ALA 24 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 3huwP1 ALA 24 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 3huwP1 ARG 25 H -0.00 0.08 -0.12 -0.55 8.46 7.87 3huwP1 ARG 25 HA -0.00 -0.00 0.32 -0.75 4.34 3.90 3huwP1 ARG 25 HB2 -0.00 -0.07 0.02 -0.04 1.90 1.80 3huwP1 ARG 25 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.73 3huwP1 ARG 25 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 3huwP1 ARG 25 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 3huwP1 ARG 25 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 3huwP1 ARG 25 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 3huwP1 ARG 26 H -0.01 0.03 -0.30 -0.55 8.46 7.64 3huwP1 ARG 26 HA -0.00 -0.08 0.24 -0.75 4.34 3.74 3huwP1 ARG 26 HB2 -0.00 0.19 -0.04 -0.04 1.90 2.00 3huwP1 ARG 26 HB3 0.00 0.00 0.16 -0.04 1.80 1.92 3huwP1 ARG 26 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.62 3huwP1 ARG 26 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 3huwP1 ARG 26 HD2 -0.02 -0.09 0.08 -0.04 3.22 3.15 3huwP1 ARG 26 HD3 -0.00 0.11 0.04 -0.04 3.22 3.32 3huwP1 LYS 27 H 0.00 0.01 0.15 -0.55 8.42 8.03 3huwP1 LYS 27 HA -0.00 0.26 0.90 -0.75 4.32 4.73 3huwP1 LYS 27 HB2 -0.00 -0.07 0.02 -0.04 1.87 1.77 3huwP1 LYS 27 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 3huwP1 LYS 27 HG2 0.01 -0.06 0.13 -0.04 1.46 1.50 3huwP1 LYS 27 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 3huwP1 LYS 27 HD2 0.00 0.04 -0.01 -0.04 1.69 1.67 3huwP1 LYS 27 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3huwP1 LYS 27 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 3huwP1 LYS 27 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 3huwP1 ARG 28 H -0.01 0.12 0.12 -0.55 8.46 8.13 3huwP1 ARG 28 HA -0.03 0.12 0.28 -0.75 4.34 3.96 3huwP1 ARG 28 HB2 -0.03 0.04 0.18 -0.04 1.90 2.04 3huwP1 ARG 28 HB3 -0.04 -0.12 0.22 -0.04 1.80 1.82 3huwP1 ARG 28 HG2 -0.10 0.02 0.05 -0.04 1.67 1.59 3huwP1 ARG 28 HG3 -0.11 0.07 -0.05 -0.04 1.67 1.54 3huwP1 ARG 28 HD2 -0.07 -0.03 0.06 -0.04 3.22 3.13 3huwP1 ARG 28 HD3 -0.03 0.02 0.06 -0.04 3.22 3.23 3huwP1 ASP 29 H -0.04 0.08 0.04 -0.55 8.40 7.94 3huwP1 ASP 29 HA -0.10 0.10 0.33 -0.75 4.63 4.21 3huwP1 ASP 29 HB2 0.05 -0.06 0.03 -0.04 2.71 2.69 3huwP1 ASP 29 HB3 0.17 0.05 0.18 -0.04 2.70 3.06 3huwP1 GLY 30 H 0.02 0.43 -1.53 -0.55 8.43 6.81 3huwP1 GLY 30 HA2 0.04 -0.05 0.17 -0.51 4.01 3.67 3huwP1 GLY 30 HA3 0.03 0.02 0.21 -0.51 4.01 3.76 3huwP1 LYS 31 H 0.00 0.06 0.11 -0.55 8.42 8.03 3huwP1 LYS 31 HA -0.12 0.10 0.66 -0.75 4.32 4.21 3huwP1 LYS 31 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.86 3huwP1 LYS 31 HB3 -0.04 -0.06 0.20 -0.04 1.79 1.85 3huwP1 LYS 31 HG2 -0.11 0.08 -0.19 -0.04 1.46 1.20 3huwP1 LYS 31 HG3 -0.17 0.02 0.01 -0.04 1.46 1.28 3huwP1 LYS 31 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 3huwP1 LYS 31 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 3huwP1 LYS 31 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.90 3huwP1 LYS 31 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 3huwP1 TYR 32 H -0.43 0.15 0.11 -0.55 8.29 7.57 3huwP1 TYR 32 HA -0.06 0.13 0.65 -0.75 4.56 4.53 3huwP1 TYR 32 HB2 -0.08 -0.01 -0.02 -0.04 3.06 2.92 3huwP1 TYR 32 HB3 -0.04 0.08 -0.13 -0.04 2.98 2.86 3huwP1 TYR 32 HD2 0.01 0.04 -0.22 -0.04 7.15 6.94 3huwP1 TYR 32 HE2 0.12 -0.06 -0.00 -0.04 6.85 6.87 3huwP1 ILE 33 H 0.01 0.50 0.39 -0.55 8.25 8.60 3huwP1 ILE 33 HA -0.07 0.06 0.51 -0.75 4.18 3.92 3huwP1 ILE 33 HB -0.42 0.12 0.08 -0.04 1.89 1.63 3huwP1 ILE 33 HG12 -0.13 -0.06 0.17 -0.04 1.49 1.42 3huwP1 ILE 33 HG13 -0.27 -0.04 -0.15 -0.04 1.21 0.70 3huwP1 ILE 33 HG23 -0.35 -0.01 -0.05 -0.04 0.93 0.48 3huwP1 ILE 33 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 3huwP1 GLU 34 H 0.09 0.23 0.04 -0.55 8.60 8.41 3huwP1 GLU 34 HA 0.20 0.03 0.45 -0.75 4.29 4.22 3huwP1 GLU 34 HB2 0.07 0.27 0.04 -0.04 2.09 2.44 3huwP1 GLU 34 HB3 -0.12 -0.11 -0.18 -0.04 1.99 1.54 3huwP1 GLU 34 HG2 0.11 0.11 -0.30 -0.04 2.34 2.22 3huwP1 GLU 34 HG3 0.12 -0.02 0.05 -0.04 2.34 2.46 3huwP1 LYS 35 H 0.26 0.14 0.12 -0.55 8.42 8.39 3huwP1 LYS 35 HA -0.27 0.16 0.63 -0.75 4.32 4.10 3huwP1 LYS 35 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 3huwP1 LYS 35 HB3 0.13 -0.01 0.08 -0.04 1.79 1.94 3huwP1 LYS 35 HG2 0.03 -0.07 -0.20 -0.04 1.46 1.18 3huwP1 LYS 35 HG3 -0.07 0.17 0.11 -0.04 1.46 1.63 3huwP1 LYS 35 HD2 0.14 0.03 0.00 -0.04 1.69 1.81 3huwP1 LYS 35 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.68 3huwP1 LYS 35 HE2 0.15 -0.06 -0.16 -0.04 2.99 2.88 3huwP1 LYS 35 HE3 0.16 0.11 -0.04 -0.04 2.99 3.18 3huwP1 ILE 36 H -0.06 0.17 0.11 -0.55 8.25 7.92 3huwP1 ILE 36 HA 0.02 0.22 0.81 -0.75 4.18 4.48 3huwP1 ILE 36 HB 0.02 -0.19 0.01 -0.04 1.89 1.69 3huwP1 ILE 36 HG12 -0.06 0.03 -0.27 -0.04 1.49 1.15 3huwP1 ILE 36 HG13 -0.03 0.00 -0.24 -0.04 1.21 0.90 3huwP1 ILE 36 HG23 0.08 0.04 -0.29 -0.04 0.93 0.71 3huwP1 ILE 36 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 3huwP1 GLY 37 H -0.03 0.22 0.14 -0.55 8.43 8.21 3huwP1 GLY 37 HA2 -0.13 0.11 0.33 -0.51 4.01 3.81 3huwP1 GLY 37 HA3 -0.13 0.18 0.29 -0.51 4.01 3.85 3huwP1 TYR 38 H -0.48 0.46 0.30 -0.55 8.29 8.02 3huwP1 TYR 38 HA 0.12 0.04 0.81 -0.75 4.56 4.79 3huwP1 TYR 38 HB2 0.14 0.07 0.11 -0.04 3.06 3.34 3huwP1 TYR 38 HB3 0.10 0.06 -0.03 -0.04 2.98 3.07 3huwP1 TYR 38 HD2 0.07 -0.01 -0.25 -0.04 7.15 6.92 3huwP1 TYR 38 HE2 0.01 0.10 -0.10 -0.04 6.85 6.82 3huwP1 TYR 39 H 0.34 0.33 -0.01 -0.55 8.29 8.40 3huwP1 TYR 39 HA 0.19 0.35 1.04 -0.75 4.56 5.39 3huwP1 TYR 39 HB2 0.05 0.09 -0.08 -0.04 3.06 3.07 3huwP1 TYR 39 HB3 0.09 -0.15 -0.02 -0.04 2.98 2.85 3huwP1 TYR 39 HD2 0.05 -0.00 -0.05 -0.04 7.15 7.10 3huwP1 TYR 39 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 3huwP1 ASP 40 H 0.32 0.26 0.03 -0.55 8.40 8.46 3huwP1 ASP 40 HA -0.15 0.08 0.55 -0.75 4.63 4.35 3huwP1 ASP 40 HB2 0.16 0.02 0.17 -0.04 2.71 3.02 3huwP1 ASP 40 HB3 0.24 0.03 0.31 -0.04 2.70 3.24 3huwP1 PRO 41 HA -0.44 0.10 0.43 -0.51 4.44 4.02 3huwP1 PRO 41 HB2 -0.18 0.01 0.10 -0.04 2.28 2.17 3huwP1 PRO 41 HB3 -0.72 0.01 0.14 -0.04 2.02 1.41 3huwP1 PRO 41 HG2 -0.17 0.06 -0.04 -0.04 2.03 1.83 3huwP1 PRO 41 HG3 -0.13 -0.08 0.01 -0.04 2.03 1.79 3huwP1 PRO 41 HD2 -0.29 0.40 0.25 -0.04 3.68 4.00 3huwP1 PRO 41 HD3 -0.33 0.04 0.24 -0.04 3.65 3.56 3huwP1 ARG 42 H -0.19 0.03 -0.47 -0.55 8.46 7.28 3huwP1 ARG 42 HA -0.15 0.28 0.88 -0.75 4.34 4.59 3huwP1 ARG 42 HB2 -0.11 -0.07 0.01 -0.04 1.90 1.69 3huwP1 ARG 42 HB3 -0.08 0.04 0.10 -0.04 1.80 1.82 3huwP1 ARG 42 HG2 -0.10 0.03 -0.24 -0.04 1.67 1.32 3huwP1 ARG 42 HG3 -0.16 0.07 -0.03 -0.04 1.67 1.50 3huwP1 ARG 42 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 3huwP1 ARG 42 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 3huwP1 LYS 43 H -0.13 0.36 -0.17 -0.55 8.42 7.93 3huwP1 LYS 43 HA -0.00 0.05 0.35 -0.75 4.32 3.96 3huwP1 LYS 43 HB2 -0.41 0.11 -0.18 -0.04 1.87 1.36 3huwP1 LYS 43 HB3 -0.48 -0.01 0.17 -0.04 1.79 1.42 3huwP1 LYS 43 HG2 -1.46 -0.01 -0.03 -0.04 1.46 -0.07 3huwP1 LYS 43 HG3 -3.23 0.01 0.02 -0.04 1.46 -1.78 3huwP1 LYS 43 HD2 -0.60 0.01 -0.25 -0.04 1.69 0.80 3huwP1 LYS 43 HD3 -0.55 0.03 -0.28 -0.04 1.68 0.84 3huwP1 LYS 43 HE2 -0.98 -0.03 -0.05 -0.04 2.99 1.89 3huwP1 LYS 43 HE3 -2.43 0.00 -0.06 -0.04 2.99 0.46 3huwP1 THR 44 H 0.01 -0.00 -0.41 -0.55 8.28 7.33 3huwP1 THR 44 HA -0.00 0.18 0.48 -0.75 4.39 4.29 3huwP1 THR 44 HB 0.06 -0.02 0.04 -0.04 4.32 4.35 3huwP1 THR 44 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 3huwP1 THR 45 H 0.13 0.09 -0.87 -0.55 8.28 7.08 3huwP1 THR 45 HA 0.09 0.18 0.50 -0.75 4.39 4.40 3huwP1 THR 45 HB 0.09 0.10 -0.31 -0.04 4.32 4.16 3huwP1 THR 45 HG23 0.16 -0.05 -0.26 -0.04 1.22 1.03 3huwP1 PRO 46 HA 0.25 0.10 0.41 -0.51 4.44 4.69 3huwP1 PRO 46 HB2 0.10 0.05 -0.00 -0.04 2.28 2.39 3huwP1 PRO 46 HB3 0.10 0.05 0.12 -0.04 2.02 2.25 3huwP1 PRO 46 HG2 0.09 -0.06 0.06 -0.04 2.03 2.07 3huwP1 PRO 46 HG3 0.07 0.08 0.07 -0.04 2.03 2.20 3huwP1 PRO 46 HD2 0.09 0.11 0.18 -0.04 3.68 4.02 3huwP1 PRO 46 HD3 0.08 0.18 0.14 -0.04 3.65 4.01 3huwP1 ASP 47 H 0.13 0.10 -0.28 -0.55 8.40 7.81 3huwP1 ASP 47 HA -0.07 0.25 0.83 -0.75 4.63 4.87 3huwP1 ASP 47 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 3huwP1 ASP 47 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 3huwP1 TRP 48 H 0.35 0.44 -0.45 -0.55 7.97 7.77 3huwP1 TRP 48 HA 0.15 -0.06 0.29 -0.75 4.62 4.25 3huwP1 TRP 48 HB2 0.05 0.09 0.24 -0.04 3.23 3.57 3huwP1 TRP 48 HB3 0.05 -0.01 0.18 -0.04 3.23 3.40 3huwP1 TRP 48 HD1 0.05 0.19 0.04 -0.04 7.22 7.46 3huwP1 TRP 48 HE1 0.04 0.01 0.06 -0.04 10.20 10.27 3huwP1 TRP 48 HE3 0.16 0.07 -0.18 -0.04 7.59 7.60 3huwP1 TRP 48 HZ2 0.04 -0.00 -0.01 -0.04 7.44 7.43 3huwP1 TRP 48 HZ3 0.26 -0.04 -0.09 -0.04 7.13 7.23 3huwP1 TRP 48 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.15 3huwP1 LEU 49 H -0.48 0.14 -0.74 -0.55 8.37 6.75 3huwP1 LEU 49 HA -0.09 0.15 0.74 -0.75 4.35 4.41 3huwP1 LEU 49 HB2 -0.15 0.06 -0.02 -0.04 1.64 1.49 3huwP1 LEU 49 HB3 -1.54 -0.05 -0.07 -0.04 1.64 -0.06 3huwP1 LEU 49 HG -0.40 -0.03 -0.20 -0.04 1.64 0.97 3huwP1 LEU 49 HD13 -0.14 0.02 -0.16 -0.04 0.93 0.61 3huwP1 LEU 49 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.69 3huwP1 LYS 50 H -0.81 0.32 0.32 -0.55 8.42 7.69 3huwP1 LYS 50 HA -0.30 0.19 0.89 -0.75 4.32 4.34 3huwP1 LYS 50 HB2 -0.54 0.06 0.01 -0.04 1.87 1.37 3huwP1 LYS 50 HB3 -1.22 -0.13 0.12 -0.04 1.79 0.52 3huwP1 LYS 50 HG2 -0.15 0.04 0.11 -0.04 1.46 1.43 3huwP1 LYS 50 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.33 3huwP1 LYS 50 HD2 -0.18 -0.05 -0.14 -0.04 1.69 1.29 3huwP1 LYS 50 HD3 -0.18 0.05 -0.14 -0.04 1.68 1.37 3huwP1 LYS 50 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 3huwP1 LYS 50 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 3huwP1 VAL 51 H -0.17 0.35 0.25 -0.55 8.24 8.13 3huwP1 VAL 51 HA -0.12 0.06 0.54 -0.75 4.13 3.85 3huwP1 VAL 51 HB -0.10 0.05 -0.02 -0.04 2.12 2.00 3huwP1 VAL 51 HG13 -0.06 -0.04 -0.20 -0.04 0.97 0.63 3huwP1 VAL 51 HG23 -0.12 0.02 -0.34 -0.04 0.95 0.47 3huwP1 ASP 52 H -0.04 0.17 0.01 -0.55 8.40 7.99 3huwP1 ASP 52 HA -0.03 0.26 1.05 -0.75 4.63 5.16 3huwP1 ASP 52 HB2 -0.00 0.28 0.17 -0.04 2.71 3.11 3huwP1 ASP 52 HB3 0.03 -0.12 0.30 -0.04 2.70 2.86 3huwP1 VAL 53 H -0.04 0.40 -0.18 -0.55 8.24 7.86 3huwP1 VAL 53 HA -0.04 0.03 0.24 -0.75 4.13 3.60 3huwP1 VAL 53 HB -0.04 0.10 -0.03 -0.04 2.12 2.10 3huwP1 VAL 53 HG13 -0.05 0.03 0.02 -0.04 0.97 0.93 3huwP1 VAL 53 HG23 -0.03 -0.04 0.09 -0.04 0.95 0.93 3huwP1 GLU 54 H -0.01 0.08 -0.24 -0.55 8.60 7.89 3huwP1 GLU 54 HA -0.01 0.09 0.35 -0.75 4.29 3.97 3huwP1 GLU 54 HB2 0.01 -0.10 0.09 -0.04 2.09 2.04 3huwP1 GLU 54 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 3huwP1 GLU 54 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 3huwP1 GLU 54 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 3huwP1 ARG 55 H 0.03 0.14 -0.08 -0.55 8.46 8.01 3huwP1 ARG 55 HA 0.07 0.05 0.54 -0.75 4.34 4.25 3huwP1 ARG 55 HB2 0.10 0.00 0.16 -0.04 1.90 2.13 3huwP1 ARG 55 HB3 0.18 -0.00 -0.01 -0.04 1.80 1.93 3huwP1 ARG 55 HG2 0.05 -0.03 0.09 -0.04 1.67 1.74 3huwP1 ARG 55 HG3 0.08 0.06 0.04 -0.04 1.67 1.81 3huwP1 ARG 55 HD2 0.04 -0.08 -0.15 -0.04 3.22 2.99 3huwP1 ARG 55 HD3 0.04 0.02 -0.01 -0.04 3.22 3.23 3huwP1 ALA 56 H 0.06 0.60 -0.01 -0.55 8.40 8.51 3huwP1 ALA 56 HA 0.17 -0.05 0.24 -0.75 4.34 3.94 3huwP1 ALA 56 HB3 -0.00 -0.02 -0.13 -0.04 1.41 1.22 3huwP1 ARG 57 H 0.01 0.51 -0.86 -0.55 8.46 7.57 3huwP1 ARG 57 HA -0.05 -0.01 0.38 -0.75 4.34 3.90 3huwP1 ARG 57 HB2 -0.03 0.41 0.22 -0.04 1.90 2.46 3huwP1 ARG 57 HB3 -0.06 -0.09 -0.01 -0.04 1.80 1.60 3huwP1 ARG 57 HG2 -0.05 0.32 -0.02 -0.04 1.67 1.88 3huwP1 ARG 57 HG3 -0.05 -0.10 -0.05 -0.04 1.67 1.43 3huwP1 ARG 57 HD2 -0.08 -0.03 -0.02 -0.04 3.22 3.05 3huwP1 ARG 57 HD3 -0.11 -0.08 -0.06 -0.04 3.22 2.92 3huwP1 TYR 58 H 0.04 0.23 0.15 -0.55 8.29 8.15 3huwP1 TYR 58 HA -0.21 -0.03 0.35 -0.75 4.56 3.92 3huwP1 TYR 58 HB2 -0.26 -0.03 0.21 -0.04 3.06 2.94 3huwP1 TYR 58 HB3 -0.51 -0.02 0.18 -0.04 2.98 2.58 3huwP1 TYR 58 HD2 -0.73 0.04 -0.50 -0.04 7.15 5.92 3huwP1 TYR 58 HE2 -0.54 -0.00 -0.04 -0.04 6.85 6.22 3huwP1 TRP 59 H 0.05 0.22 -0.17 -0.55 7.97 7.52 3huwP1 TRP 59 HA 0.27 0.03 0.36 -0.75 4.62 4.53 3huwP1 TRP 59 HB2 0.05 -0.02 -0.03 -0.04 3.23 3.20 3huwP1 TRP 59 HB3 0.07 0.07 -0.14 -0.04 3.23 3.19 3huwP1 TRP 59 HD1 0.00 -0.02 -0.19 -0.04 7.22 6.97 3huwP1 TRP 59 HE1 -0.16 -0.02 -0.09 -0.04 10.20 9.89 3huwP1 TRP 59 HE3 0.09 0.12 -0.05 -0.04 7.59 7.71 3huwP1 TRP 59 HZ2 -0.25 0.01 -0.06 -0.04 7.44 7.10 3huwP1 TRP 59 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.11 3huwP1 TRP 59 HH2 -0.10 -0.00 -0.04 -0.04 7.19 7.01 3huwP1 LEU 60 H 0.20 0.33 -0.17 -0.55 8.37 8.18 3huwP1 LEU 60 HA 0.10 -0.01 0.19 -0.75 4.35 3.88 3huwP1 LEU 60 HB2 -0.01 0.20 0.13 -0.04 1.64 1.92 3huwP1 LEU 60 HB3 -0.01 -0.11 0.00 -0.04 1.64 1.48 3huwP1 LEU 60 HG 0.06 0.38 0.20 -0.04 1.64 2.24 3huwP1 LEU 60 HD13 -0.16 -0.09 -0.18 -0.04 0.93 0.46 3huwP1 LEU 60 HD23 0.03 -0.04 0.01 -0.04 0.89 0.84 3huwP1 SER 61 H -0.01 0.40 -0.89 -0.55 8.46 7.42 3huwP1 SER 61 HA -0.04 -0.08 0.34 -0.75 4.49 3.96 3huwP1 SER 61 HB2 -0.16 -0.08 0.08 -0.04 3.95 3.76 3huwP1 SER 61 HB3 -0.23 0.68 0.34 -0.04 3.93 4.69 3huwP1 VAL 62 H -0.05 0.25 0.13 -0.55 8.24 8.02 3huwP1 VAL 62 HA 0.01 -0.04 0.38 -0.75 4.13 3.72 3huwP1 VAL 62 HB 0.09 -0.08 0.25 -0.04 2.12 2.34 3huwP1 VAL 62 HG13 -0.10 -0.02 0.08 -0.04 0.97 0.89 3huwP1 VAL 62 HG23 0.22 0.05 0.06 -0.04 0.95 1.24 3huwP1 GLY 63 H 0.06 0.74 -0.47 -0.55 8.43 8.21 3huwP1 GLY 63 HA2 0.06 -0.06 0.38 -0.51 4.01 3.88 3huwP1 GLY 63 HA3 0.07 -0.04 0.48 -0.51 4.01 4.01 3huwP1 ALA 64 H 0.08 0.02 -0.05 -0.55 8.40 7.90 3huwP1 ALA 64 HA 0.08 0.21 0.36 -0.75 4.34 4.24 3huwP1 ALA 64 HB3 0.17 0.06 -0.18 -0.04 1.41 1.42 3huwP1 GLN 65 H 0.05 0.10 0.12 -0.55 8.47 8.19 3huwP1 GLN 65 HA 0.06 0.10 0.55 -0.75 4.36 4.32 3huwP1 GLN 65 HB2 0.03 0.03 0.02 -0.04 2.15 2.18 3huwP1 GLN 65 HB3 0.04 0.01 0.13 -0.04 2.02 2.17 3huwP1 GLN 65 HG2 0.04 -0.02 0.13 -0.04 2.40 2.51 3huwP1 GLN 65 HG3 0.03 0.00 0.04 -0.04 2.39 2.43 3huwP1 GLN 65 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 3huwP1 GLN 65 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 3huwP1 PRO 66 HA 0.02 -0.29 0.80 -0.51 4.44 4.46 3huwP1 PRO 66 HB2 0.03 -0.10 0.20 -0.04 2.28 2.37 3huwP1 PRO 66 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 3huwP1 PRO 66 HG2 0.07 0.18 0.08 -0.04 2.03 2.31 3huwP1 PRO 66 HG3 0.12 -0.04 0.11 -0.04 2.03 2.17 3huwP1 PRO 66 HD2 0.08 0.04 0.29 -0.04 3.68 4.05 3huwP1 PRO 66 HD3 0.09 0.27 0.28 -0.04 3.65 4.25 3huwP1 THR 67 H 0.01 0.43 0.27 -0.55 8.28 8.44 3huwP1 THR 67 HA 0.01 0.15 0.36 -0.75 4.39 4.16 3huwP1 THR 67 HB 0.01 -0.18 0.02 -0.04 4.32 4.13 3huwP1 THR 67 HG23 0.01 -0.06 0.13 -0.04 1.22 1.26 3huwP1 ASP 68 H 0.00 0.14 0.17 -0.55 8.40 8.17 3huwP1 ASP 68 HA -0.00 0.26 0.70 -0.75 4.63 4.83 3huwP1 ASP 68 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.84 3huwP1 ASP 68 HB3 -0.01 0.05 0.03 -0.04 2.70 2.72 3huwP1 THR 69 H -0.01 0.15 0.10 -0.55 8.28 7.97 3huwP1 THR 69 HA -0.05 0.14 0.33 -0.75 4.39 4.06 3huwP1 THR 69 HB -0.06 0.09 0.10 -0.04 4.32 4.41 3huwP1 THR 69 HG23 -0.02 0.00 0.08 -0.04 1.22 1.25 3huwP1 ALA 70 H -0.01 -0.07 -1.59 -0.55 8.40 6.18 3huwP1 ALA 70 HA -0.03 0.09 0.35 -0.75 4.34 4.00 3huwP1 ALA 70 HB3 0.01 0.10 0.03 -0.04 1.41 1.51 3huwP1 ARG 71 H 0.04 0.46 -0.04 -0.55 8.46 8.36 3huwP1 ARG 71 HA 0.14 0.00 0.39 -0.75 4.34 4.12 3huwP1 ARG 71 HB2 0.24 -0.04 0.10 -0.04 1.90 2.15 3huwP1 ARG 71 HB3 0.20 0.10 0.14 -0.04 1.80 2.20 3huwP1 ARG 71 HG2 0.02 0.18 0.21 -0.04 1.67 2.04 3huwP1 ARG 71 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.47 3huwP1 ARG 71 HD2 0.05 0.10 0.08 -0.04 3.22 3.41 3huwP1 ARG 71 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.17 3huwP1 ARG 72 H -0.02 0.20 -1.09 -0.55 8.46 7.00 3huwP1 ARG 72 HA -0.03 0.05 0.40 -0.75 4.34 4.01 3huwP1 ARG 72 HB2 -0.05 0.03 0.02 -0.04 1.90 1.87 3huwP1 ARG 72 HB3 -0.09 0.23 -0.05 -0.04 1.80 1.85 3huwP1 ARG 72 HG2 -0.04 -0.01 0.13 -0.04 1.67 1.71 3huwP1 ARG 72 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.58 3huwP1 ARG 72 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 3huwP1 ARG 72 HD3 -0.07 -0.06 0.02 -0.04 3.22 3.07 3huwP1 LEU 73 H -0.03 0.36 -0.52 -0.55 8.37 7.64 3huwP1 LEU 73 HA -0.08 0.18 0.78 -0.75 4.35 4.48 3huwP1 LEU 73 HB2 -0.10 0.19 0.03 -0.04 1.64 1.71 3huwP1 LEU 73 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.41 3huwP1 LEU 73 HG -0.39 0.09 -0.15 -0.04 1.64 1.14 3huwP1 LEU 73 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.40 3huwP1 LEU 73 HD23 -0.55 0.02 -0.02 -0.04 0.89 0.30 3huwP1 LEU 74 H 0.05 0.04 -0.10 -0.55 8.37 7.82 3huwP1 LEU 74 HA -0.01 0.19 0.60 -0.75 4.35 4.37 3huwP1 LEU 74 HB2 0.17 0.01 0.08 -0.04 1.64 1.86 3huwP1 LEU 74 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 3huwP1 LEU 74 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 3huwP1 LEU 74 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 3huwP1 LEU 74 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3huwP1 ARG 75 H 0.17 0.73 0.12 -0.55 8.46 8.93 3huwP1 ARG 75 HA 0.43 -0.07 0.46 -0.75 4.34 4.41 3huwP1 ARG 75 HB2 0.00 0.05 0.12 -0.04 1.90 2.03 3huwP1 ARG 75 HB3 0.04 -0.02 0.13 -0.04 1.80 1.91 3huwP1 ARG 75 HG2 0.03 0.03 -0.31 -0.04 1.67 1.38 3huwP1 ARG 75 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.58 3huwP1 ARG 75 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 3huwP1 ARG 75 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 3huwP1 GLN 76 H 0.04 0.14 -0.38 -0.55 8.47 7.73 3huwP1 GLN 76 HA 0.03 0.07 0.31 -0.75 4.36 4.02 3huwP1 GLN 76 HB2 0.04 0.03 0.03 -0.04 2.15 2.20 3huwP1 GLN 76 HB3 0.00 -0.00 -0.10 -0.04 2.02 1.88 3huwP1 GLN 76 HG2 -0.02 0.06 -0.33 -0.04 2.40 2.06 3huwP1 GLN 76 HG3 0.05 -0.02 0.01 -0.04 2.39 2.39 3huwP1 GLN 76 HE21 0.18 -0.02 0.02 -0.04 6.97 7.11 3huwP1 GLN 76 HE22 0.06 0.05 0.06 -0.04 7.69 7.81 3huwP1 ALA 77 H 0.01 -0.01 -1.10 -0.55 8.40 6.75 3huwP1 ALA 77 HA -0.05 0.15 0.60 -0.75 4.34 4.29 3huwP1 ALA 77 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 3huwP1 GLY 78 H 0.03 0.33 -0.74 -0.55 8.43 7.51 3huwP1 GLY 78 HA2 0.06 -0.04 0.39 -0.51 4.01 3.91 3huwP1 GLY 78 HA3 0.01 0.01 0.28 -0.51 4.01 3.81 3huwP1 VAL 79 H 0.04 0.04 0.11 -0.55 8.24 7.88 3huwP1 VAL 79 HA -0.11 0.26 0.85 -0.75 4.13 4.38 3huwP1 VAL 79 HB -0.51 -0.09 -0.12 -0.04 2.12 1.35 3huwP1 VAL 79 HG13 -0.23 -0.00 -0.10 -0.04 0.97 0.59 3huwP1 VAL 79 HG23 -0.09 0.11 -0.21 -0.04 0.95 0.71 3huwP1 PHE 80 H 0.17 -0.04 0.09 -0.55 8.34 8.01 3huwP1 PHE 80 HA -0.00 0.22 0.55 -0.75 4.62 4.63 3huwP1 PHE 80 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.10 3huwP1 PHE 80 HB3 -0.00 0.03 0.09 -0.04 3.06 3.14 3huwP1 PHE 80 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.24 3huwP1 PHE 80 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 3huwP1 PHE 80 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.25 3huwP1 ARG 81 H 0.08 -0.00 -0.41 -0.55 8.46 7.58 3huwP1 ARG 81 HA 0.06 0.03 0.40 -0.75 4.34 4.08 3huwP1 ARG 81 HB2 0.05 -0.06 0.05 -0.04 1.90 1.89 3huwP1 ARG 81 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 3huwP1 ARG 81 HG2 0.01 0.03 -0.06 -0.04 1.67 1.62 3huwP1 ARG 81 HG3 0.02 0.00 -0.01 -0.04 1.67 1.65 3huwP1 ARG 81 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 3huwP1 ARG 81 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 3huwP1 GLN 82 H 0.05 0.29 0.30 -0.55 8.47 8.57 3huwP1 GLN 82 HA 0.01 0.06 0.21 -0.75 4.36 3.88 3huwP1 GLN 82 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 3huwP1 GLN 82 HB3 0.03 0.02 0.13 -0.04 2.02 2.17 3huwP1 GLN 82 HG2 0.01 0.20 -0.26 -0.04 2.40 2.31 3huwP1 GLN 82 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 3huwP1 GLN 82 HE21 0.02 -0.08 0.01 -0.04 6.97 6.88 3huwP1 GLN 82 HE22 0.01 0.16 -0.03 -0.04 7.69 7.79 3huwP1 GLU 83 H 0.01 -0.11 -0.66 -0.55 8.60 7.30 3huwP1 GLU 83 HA 0.01 -0.13 0.06 -0.75 4.29 3.47 3huwP1 GLU 83 HB2 -0.00 0.45 0.54 -0.04 2.09 3.04 3huwP1 GLU 83 HB3 -0.00 -0.05 0.10 -0.04 1.99 2.00 3huwP1 GLU 83 HG2 -0.00 0.08 -0.27 -0.04 2.34 2.10 3huwP1 GLU 83 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17