============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 5 1.000 -4.580 8.635 -0.987 -99.200 -91.000 TRP 10 1.040 -6.047 8.857 -10.835 -99.200 -91.000 TRP6 10 1.020 -6.050 6.461 -10.783 -99.200 -91.000 PHE 21 1.000 12.051 1.949 -7.094 -99.200 -91.000 HIS 23 0.900 4.848 0.643 -15.437 -99.200 -91.000 TRP 24 1.040 -0.829 2.314 -14.138 -99.200 -91.000 TRP6 24 1.020 -1.141 3.764 -16.019 -99.200 -91.000 PHE 39 1.000 5.570 3.026 -3.390 -99.200 -91.000 TYR 47 0.840 4.788 11.360 -5.035 -99.200 -91.000 PHE 48 1.000 1.274 11.638 0.566 -99.200 -91.000 HIS 50 0.900 7.716 14.312 9.658 -99.200 -91.000 PHE 53 1.000 2.986 -0.762 3.057 -99.200 -91.000 PHE 56 1.000 -0.287 4.314 -0.996 -99.200 -91.000 TYR 63 0.840 -9.808 7.233 -1.373 -99.200 -91.000 TRP 65 1.040 -7.545 1.435 -4.922 -99.200 -91.000 TRP6 65 1.020 -7.273 0.673 -7.178 -99.200 -91.000 HIS 66 0.900 -11.278 -6.017 -1.948 -99.200 -91.000 TRP 84 1.040 3.233 -5.891 -0.386 -99.200 -91.000 TRP6 84 1.020 1.814 -5.375 1.476 -99.200 -91.000 PHE 86 1.000 -1.658 -3.111 -3.451 -99.200 -91.000 HIS 91 0.900 -19.552 -10.577 -10.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA10 ALA 1 HA 0.04 -0.07 0.16 -0.75 4.34 3.71 3hsfA10 ALA 1 HB3 0.03 -0.04 0.03 -0.04 1.41 1.40 3hsfA10 ARG 2 H 0.05 -0.00 0.05 -0.55 8.46 8.01 3hsfA10 ARG 2 HA 0.07 -0.03 0.39 -0.75 4.34 4.02 3hsfA10 ARG 2 HB2 0.09 0.01 -0.51 -0.04 1.90 1.45 3hsfA10 ARG 2 HB3 0.09 0.05 0.01 -0.04 1.80 1.92 3hsfA10 ARG 2 HG2 0.20 -0.02 -0.05 -0.04 1.67 1.76 3hsfA10 ARG 2 HG3 0.09 -0.03 0.11 -0.04 1.67 1.80 3hsfA10 ARG 2 HD2 0.12 -0.00 0.00 -0.04 3.22 3.30 3hsfA10 ARG 2 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 3hsfA10 PRO 3 HA 0.08 0.22 0.58 -0.51 4.44 4.81 3hsfA10 PRO 3 HB2 0.14 -0.18 0.10 -0.04 2.28 2.30 3hsfA10 PRO 3 HB3 0.13 0.13 0.11 -0.04 2.02 2.34 3hsfA10 PRO 3 HG2 -0.11 -0.19 0.11 -0.04 2.03 1.79 3hsfA10 PRO 3 HG3 0.14 0.15 0.09 -0.04 2.03 2.37 3hsfA10 PRO 3 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 3hsfA10 PRO 3 HD3 0.07 0.16 0.19 -0.04 3.65 4.03 3hsfA10 ALA 4 H 0.10 0.19 0.16 -0.55 8.40 8.30 3hsfA10 ALA 4 HA 0.05 0.17 0.37 -0.75 4.34 4.18 3hsfA10 ALA 4 HB3 0.09 0.03 0.08 -0.04 1.41 1.56 3hsfA10 PHE 5 H 0.20 0.03 -0.36 -0.55 8.34 7.65 3hsfA10 PHE 5 HA 0.06 0.14 0.46 -0.75 4.62 4.53 3hsfA10 PHE 5 HB2 0.12 0.02 0.04 -0.04 3.15 3.28 3hsfA10 PHE 5 HB3 -0.06 -0.02 0.04 -0.04 3.06 2.98 3hsfA10 PHE 5 HD2 -0.08 0.02 -0.17 -0.04 7.28 7.00 3hsfA10 PHE 5 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 3hsfA10 PHE 5 HZ 0.24 0.01 -0.04 -0.04 7.32 7.50 3hsfA10 VAL 6 H -0.08 0.12 -0.09 -0.55 8.24 7.64 3hsfA10 VAL 6 HA -0.47 0.06 0.36 -0.75 4.13 3.33 3hsfA10 VAL 6 HB -0.05 0.10 0.07 -0.04 2.12 2.19 3hsfA10 VAL 6 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 3hsfA10 VAL 6 HG23 -0.48 -0.01 0.06 -0.04 0.95 0.48 3hsfA10 ASN 7 H -0.07 0.33 -0.47 -0.55 8.53 7.77 3hsfA10 ASN 7 HA 0.14 0.06 0.37 -0.75 4.76 4.58 3hsfA10 ASN 7 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 3hsfA10 ASN 7 HB3 0.06 -0.00 -0.04 -0.04 2.79 2.77 3hsfA10 ASN 7 HD21 0.19 -0.04 0.01 -0.04 7.03 7.14 3hsfA10 ASN 7 HD22 0.13 0.08 -0.05 -0.04 7.74 7.85 3hsfA10 LYS 8 H -0.18 0.27 -0.44 -0.55 8.42 7.51 3hsfA10 LYS 8 HA -0.08 0.04 0.33 -0.75 4.32 3.86 3hsfA10 LYS 8 HB2 -0.07 0.01 0.10 -0.04 1.87 1.87 3hsfA10 LYS 8 HB3 -0.32 0.15 0.23 -0.04 1.79 1.81 3hsfA10 LYS 8 HG2 -0.18 -0.08 -0.02 -0.04 1.46 1.14 3hsfA10 LYS 8 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.37 3hsfA10 LYS 8 HD2 -0.32 -0.07 -0.07 -0.04 1.69 1.19 3hsfA10 LYS 8 HD3 -0.70 0.12 -0.29 -0.04 1.68 0.78 3hsfA10 LYS 8 HE2 -0.28 -0.01 -0.12 -0.04 2.99 2.54 3hsfA10 LYS 8 HE3 0.05 -0.04 -0.11 -0.04 2.99 2.85 3hsfA10 LEU 9 H -0.57 0.30 -0.57 -0.55 8.37 6.99 3hsfA10 LEU 9 HA -0.45 -0.03 0.41 -0.75 4.35 3.53 3hsfA10 LEU 9 HB2 -0.77 -0.02 0.09 -0.04 1.64 0.90 3hsfA10 LEU 9 HB3 -1.70 0.16 0.06 -0.04 1.64 0.12 3hsfA10 LEU 9 HG -0.74 -0.05 -0.03 -0.04 1.64 0.78 3hsfA10 LEU 9 HD13 -0.37 -0.02 -0.03 -0.04 0.93 0.47 3hsfA10 LEU 9 HD23 -0.86 -0.00 -0.07 -0.04 0.89 -0.08 3hsfA10 TRP 10 H -0.50 0.43 -0.36 -0.55 7.97 6.99 3hsfA10 TRP 10 HA 0.06 0.04 0.60 -0.75 4.62 4.57 3hsfA10 TRP 10 HB2 0.01 0.09 0.23 -0.04 3.23 3.53 3hsfA10 TRP 10 HB3 0.04 -0.04 0.12 -0.04 3.23 3.31 3hsfA10 TRP 10 HD1 -0.01 -0.02 -0.00 -0.04 7.22 7.14 3hsfA10 TRP 10 HE1 -0.01 -0.06 -0.10 -0.04 10.20 9.99 3hsfA10 TRP 10 HE3 -0.05 0.02 -0.15 -0.04 7.59 7.37 3hsfA10 TRP 10 HZ2 0.09 -0.01 -0.03 -0.04 7.44 7.44 3hsfA10 TRP 10 HZ3 -0.20 -0.00 -0.11 -0.04 7.13 6.78 3hsfA10 TRP 10 HH2 0.22 -0.02 -0.06 -0.04 7.19 7.29 3hsfA10 SER 11 H 0.11 0.14 -0.31 -0.55 8.46 7.86 3hsfA10 SER 11 HA 0.16 0.01 0.42 -0.75 4.49 4.32 3hsfA10 SER 11 HB2 0.10 0.22 -0.43 -0.04 3.95 3.80 3hsfA10 SER 11 HB3 0.11 0.04 -0.07 -0.04 3.93 3.97 3hsfA10 MET 12 H -0.06 0.41 0.09 -0.55 8.47 8.35 3hsfA10 MET 12 HA -0.04 0.10 0.60 -0.75 4.52 4.43 3hsfA10 MET 12 HB2 -0.55 0.14 0.11 -0.04 2.15 1.81 3hsfA10 MET 12 HB3 -0.31 -0.01 -0.03 -0.04 2.03 1.64 3hsfA10 MET 12 HG2 -0.72 -0.00 0.03 -0.04 2.63 1.89 3hsfA10 MET 12 HG3 -2.25 0.03 -0.06 -0.04 2.56 0.24 3hsfA10 MET 12 HE3 -0.38 -0.02 -0.13 -0.04 2.10 1.53 3hsfA10 VAL 13 H 0.00 0.19 0.10 -0.55 8.24 7.99 3hsfA10 VAL 13 HA 0.06 0.11 0.44 -0.75 4.13 3.98 3hsfA10 VAL 13 HB 0.30 0.05 0.04 -0.04 2.12 2.48 3hsfA10 VAL 13 HG13 0.26 -0.02 -0.05 -0.04 0.97 1.13 3hsfA10 VAL 13 HG23 -0.17 -0.02 0.06 -0.04 0.95 0.77 3hsfA10 ASN 14 H 0.19 -0.12 -0.56 -0.55 8.53 7.49 3hsfA10 ASN 14 HA -0.02 0.06 0.31 -0.75 4.76 4.36 3hsfA10 ASN 14 HB2 0.27 -0.01 -0.06 -0.04 2.88 3.04 3hsfA10 ASN 14 HB3 0.10 -0.12 0.10 -0.04 2.79 2.82 3hsfA10 ASN 14 HD21 0.50 -0.00 -0.05 -0.04 7.03 7.44 3hsfA10 ASN 14 HD22 0.11 0.00 -0.04 -0.04 7.74 7.78 3hsfA10 ASP 15 H 0.03 -0.04 -0.03 -0.55 8.40 7.81 3hsfA10 ASP 15 HA 0.04 0.29 0.14 -0.75 4.63 4.35 3hsfA10 ASP 15 HB2 0.01 -0.07 -0.04 -0.04 2.71 2.57 3hsfA10 ASP 15 HB3 0.02 0.32 0.24 -0.04 2.70 3.24 3hsfA10 LYS 16 H 0.02 0.01 0.06 -0.55 8.42 7.96 3hsfA10 LYS 16 HA 0.01 0.07 0.33 -0.75 4.32 3.97 3hsfA10 LYS 16 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 3hsfA10 LYS 16 HB3 0.05 -0.06 0.16 -0.04 1.79 1.90 3hsfA10 LYS 16 HG2 0.02 0.02 -0.10 -0.04 1.46 1.36 3hsfA10 LYS 16 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 3hsfA10 LYS 16 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3hsfA10 LYS 16 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 3hsfA10 LYS 16 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 3hsfA10 LYS 16 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3hsfA10 SER 17 H 0.08 0.08 -0.07 -0.55 8.46 8.00 3hsfA10 SER 17 HA 0.03 0.04 0.42 -0.75 4.49 4.23 3hsfA10 SER 17 HB2 0.19 0.01 0.13 -0.04 3.95 4.23 3hsfA10 SER 17 HB3 0.23 0.06 0.01 -0.04 3.93 4.18 3hsfA10 ASN 18 H 0.12 0.05 -0.26 -0.55 8.53 7.89 3hsfA10 ASN 18 HA 0.15 0.19 0.82 -0.75 4.76 5.16 3hsfA10 ASN 18 HB2 0.36 -0.12 0.18 -0.04 2.88 3.26 3hsfA10 ASN 18 HB3 0.17 0.04 0.06 -0.04 2.79 3.02 3hsfA10 ASN 18 HD21 0.17 -0.03 -0.01 -0.04 7.03 7.11 3hsfA10 ASN 18 HD22 0.07 0.12 0.13 -0.04 7.74 8.01 3hsfA10 GLU 19 H 0.03 0.30 -0.26 -0.55 8.60 8.12 3hsfA10 GLU 19 HA -0.02 0.04 0.56 -0.75 4.29 4.12 3hsfA10 GLU 19 HB2 -0.01 0.09 0.19 -0.04 2.09 2.31 3hsfA10 GLU 19 HB3 -0.05 -0.11 0.20 -0.04 1.99 1.99 3hsfA10 GLU 19 HG2 -0.02 -0.07 -0.14 -0.04 2.34 2.07 3hsfA10 GLU 19 HG3 -0.01 0.00 -0.23 -0.04 2.34 2.06 3hsfA10 LYS 20 H -0.09 0.56 0.29 -0.55 8.42 8.63 3hsfA10 LYS 20 HA -0.28 -0.03 0.34 -0.75 4.32 3.59 3hsfA10 LYS 20 HB2 -0.33 0.28 0.28 -0.04 1.87 2.07 3hsfA10 LYS 20 HB3 -0.93 -0.06 -0.25 -0.04 1.79 0.51 3hsfA10 LYS 20 HG2 -0.75 -0.05 -0.06 -0.04 1.46 0.55 3hsfA10 LYS 20 HG3 -0.63 -0.05 0.00 -0.04 1.46 0.75 3hsfA10 LYS 20 HD2 -0.23 0.03 0.10 -0.04 1.69 1.55 3hsfA10 LYS 20 HD3 -0.21 0.01 0.05 -0.04 1.68 1.49 3hsfA10 LYS 20 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.80 3hsfA10 LYS 20 HE3 -0.19 -0.04 0.02 -0.04 2.99 2.74 3hsfA10 PHE 21 H -0.08 0.30 0.10 -0.55 8.34 8.12 3hsfA10 PHE 21 HA 0.06 0.06 0.91 -0.75 4.62 4.90 3hsfA10 PHE 21 HB2 0.16 0.08 0.03 -0.04 3.15 3.38 3hsfA10 PHE 21 HB3 0.22 -0.13 0.06 -0.04 3.06 3.17 3hsfA10 PHE 21 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.21 3hsfA10 PHE 21 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.25 3hsfA10 PHE 21 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.17 3hsfA10 ILE 22 H 0.23 -0.08 0.15 -0.55 8.25 8.00 3hsfA10 ILE 22 HA 0.08 0.03 0.46 -0.75 4.18 4.01 3hsfA10 ILE 22 HB 0.00 -0.16 -0.09 -0.04 1.89 1.60 3hsfA10 ILE 22 HG12 0.05 0.14 0.00 -0.04 1.49 1.64 3hsfA10 ILE 22 HG13 -0.05 -0.03 0.03 -0.04 1.21 1.12 3hsfA10 ILE 22 HG23 0.15 0.04 -0.12 -0.04 0.93 0.96 3hsfA10 ILE 22 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.54 3hsfA10 HIS 23 H 0.12 0.16 0.21 -0.55 8.41 8.36 3hsfA10 HIS 23 HA -0.22 0.22 0.51 -0.75 4.63 4.38 3hsfA10 HIS 23 HB2 -0.04 0.07 -0.50 -0.04 3.26 2.75 3hsfA10 HIS 23 HB3 -0.01 -0.07 -0.14 -0.04 3.20 2.94 3hsfA10 HIS 23 HD2 -0.08 0.04 -0.02 -0.04 6.97 6.88 3hsfA10 HIS 23 HE1 -0.25 -0.08 0.02 -0.04 7.75 7.40 3hsfA10 TRP 24 H -0.82 0.14 0.19 -0.55 7.97 6.93 3hsfA10 TRP 24 HA 0.04 0.21 0.66 -0.75 4.62 4.78 3hsfA10 TRP 24 HB2 -0.04 -0.02 0.11 -0.04 3.23 3.24 3hsfA10 TRP 24 HB3 0.03 0.11 0.16 -0.04 3.23 3.49 3hsfA10 TRP 24 HD1 -0.01 -0.03 -0.11 -0.04 7.22 7.03 3hsfA10 TRP 24 HE1 0.06 -0.07 -0.29 -0.04 10.20 9.85 3hsfA10 TRP 24 HE3 -0.04 0.06 0.01 -0.04 7.59 7.57 3hsfA10 TRP 24 HZ2 0.06 -0.09 -0.08 -0.04 7.44 7.29 3hsfA10 TRP 24 HZ3 -0.04 -0.02 -0.02 -0.04 7.13 7.01 3hsfA10 TRP 24 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.06 3hsfA10 SER 25 H 0.27 0.38 0.16 -0.55 8.46 8.73 3hsfA10 SER 25 HA 0.17 -0.03 0.37 -0.75 4.49 4.25 3hsfA10 SER 25 HB2 0.18 -0.09 0.02 -0.04 3.95 4.02 3hsfA10 SER 25 HB3 0.15 0.16 -0.13 -0.04 3.93 4.08 3hsfA10 THR 26 H 0.12 0.02 0.12 -0.55 8.28 7.99 3hsfA10 THR 26 HA 0.12 0.16 0.46 -0.75 4.39 4.38 3hsfA10 THR 26 HB 0.07 -0.07 0.06 -0.04 4.32 4.34 3hsfA10 THR 26 HG23 0.06 -0.00 0.02 -0.04 1.22 1.26 3hsfA10 SER 27 H 0.09 -0.04 -0.19 -0.55 8.46 7.78 3hsfA10 SER 27 HA 0.06 0.06 0.56 -0.75 4.49 4.42 3hsfA10 SER 27 HB2 0.06 -0.02 0.04 -0.04 3.95 3.98 3hsfA10 SER 27 HB3 0.07 -0.04 0.10 -0.04 3.93 4.02 3hsfA10 GLY 28 H 0.06 0.22 0.14 -0.55 8.43 8.31 3hsfA10 GLY 28 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 3hsfA10 GLY 28 HA3 0.05 -0.05 0.39 -0.51 4.01 3.89 3hsfA10 GLU 29 H 0.03 -0.00 0.09 -0.55 8.60 8.17 3hsfA10 GLU 29 HA 0.01 0.19 0.58 -0.75 4.29 4.31 3hsfA10 GLU 29 HB2 -0.17 0.00 0.09 -0.04 2.09 1.98 3hsfA10 GLU 29 HB3 0.04 -0.14 0.23 -0.04 1.99 2.08 3hsfA10 GLU 29 HG2 0.03 -0.06 -0.06 -0.04 2.34 2.22 3hsfA10 GLU 29 HG3 -0.55 0.08 -0.01 -0.04 2.34 1.83 3hsfA10 SER 30 H 0.20 0.00 0.09 -0.55 8.46 8.21 3hsfA10 SER 30 HA 0.34 -0.00 0.40 -0.75 4.49 4.48 3hsfA10 SER 30 HB2 0.19 0.16 0.03 -0.04 3.95 4.28 3hsfA10 SER 30 HB3 0.21 0.01 0.13 -0.04 3.93 4.25 3hsfA10 ILE 31 H 0.28 0.37 0.17 -0.55 8.25 8.52 3hsfA10 ILE 31 HA 0.21 0.29 0.93 -0.75 4.18 4.86 3hsfA10 ILE 31 HB -0.07 -0.07 0.08 -0.04 1.89 1.79 3hsfA10 ILE 31 HG12 -0.02 0.13 -0.26 -0.04 1.49 1.29 3hsfA10 ILE 31 HG13 -0.12 -0.16 -0.42 -0.04 1.21 0.46 3hsfA10 ILE 31 HG23 -0.10 0.03 -0.13 -0.04 0.93 0.69 3hsfA10 ILE 31 HD13 -0.85 -0.00 -0.11 -0.04 0.88 -0.12 3hsfA10 VAL 32 H 0.21 0.57 0.22 -0.55 8.24 8.69 3hsfA10 VAL 32 HA 0.25 0.09 0.91 -0.75 4.13 4.62 3hsfA10 VAL 32 HB 0.16 0.13 0.04 -0.04 2.12 2.42 3hsfA10 VAL 32 HG13 0.13 -0.02 -0.06 -0.04 0.97 0.98 3hsfA10 VAL 32 HG23 0.16 -0.04 -0.06 -0.04 0.95 0.97 3hsfA10 VAL 33 H 0.24 0.45 0.24 -0.55 8.24 8.62 3hsfA10 VAL 33 HA 0.13 0.19 0.91 -0.75 4.13 4.61 3hsfA10 VAL 33 HB 0.33 -0.05 0.15 -0.04 2.12 2.51 3hsfA10 VAL 33 HG13 0.02 -0.06 -0.19 -0.04 0.97 0.70 3hsfA10 VAL 33 HG23 0.02 0.00 -0.38 -0.04 0.95 0.55 3hsfA10 PRO 34 HA 0.12 0.09 0.63 -0.51 4.44 4.78 3hsfA10 PRO 34 HB2 0.08 0.04 0.02 -0.04 2.28 2.39 3hsfA10 PRO 34 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 3hsfA10 PRO 34 HG2 0.10 0.07 0.07 -0.04 2.03 2.23 3hsfA10 PRO 34 HG3 0.07 0.11 0.03 -0.04 2.03 2.19 3hsfA10 PRO 34 HD2 0.14 0.01 0.22 -0.04 3.68 4.01 3hsfA10 PRO 34 HD3 0.12 0.25 0.00 -0.04 3.65 3.98 3hsfA10 ASN 35 H 0.15 0.14 -0.12 -0.55 8.53 8.15 3hsfA10 ASN 35 HA 0.12 0.28 0.92 -0.75 4.76 5.33 3hsfA10 ASN 35 HB2 0.16 0.07 -0.06 -0.04 2.88 3.01 3hsfA10 ASN 35 HB3 0.19 -0.05 0.21 -0.04 2.79 3.10 3hsfA10 ASN 35 HD21 0.12 0.06 -0.01 -0.04 7.03 7.16 3hsfA10 ASN 35 HD22 0.08 0.01 0.01 -0.04 7.74 7.81 3hsfA10 ARG 36 H 0.14 0.44 -0.07 -0.55 8.46 8.43 3hsfA10 ARG 36 HA -0.09 0.10 0.45 -0.75 4.34 4.05 3hsfA10 ARG 36 HB2 -0.02 0.05 -0.05 -0.04 1.90 1.84 3hsfA10 ARG 36 HB3 -0.67 0.03 -0.13 -0.04 1.80 0.99 3hsfA10 ARG 36 HG2 -0.30 0.01 -0.00 -0.04 1.67 1.33 3hsfA10 ARG 36 HG3 -0.27 0.04 -0.06 -0.04 1.67 1.34 3hsfA10 ARG 36 HD2 -1.81 0.02 -0.09 -0.04 3.22 1.30 3hsfA10 ARG 36 HD3 -0.68 -0.06 -0.04 -0.04 3.22 2.40 3hsfA10 GLU 37 H 0.00 0.14 -0.09 -0.55 8.60 8.11 3hsfA10 GLU 37 HA -0.17 0.07 0.41 -0.75 4.29 3.85 3hsfA10 GLU 37 HB2 -0.03 0.06 0.03 -0.04 2.09 2.10 3hsfA10 GLU 37 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 3hsfA10 GLU 37 HG2 0.03 -0.16 0.08 -0.04 2.34 2.25 3hsfA10 GLU 37 HG3 0.00 0.08 -0.09 -0.04 2.34 2.29 3hsfA10 ARG 38 H -0.02 0.08 -0.32 -0.55 8.46 7.65 3hsfA10 ARG 38 HA -0.13 0.10 0.45 -0.75 4.34 4.01 3hsfA10 ARG 38 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 3hsfA10 ARG 38 HB3 -0.16 0.08 -0.09 -0.04 1.80 1.59 3hsfA10 ARG 38 HG2 0.06 0.05 -0.01 -0.04 1.67 1.73 3hsfA10 ARG 38 HG3 -0.04 0.03 -0.00 -0.04 1.67 1.62 3hsfA10 ARG 38 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.05 3hsfA10 ARG 38 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 3hsfA10 PHE 39 H -0.02 0.21 -0.38 -0.55 8.34 7.60 3hsfA10 PHE 39 HA -0.55 0.11 0.28 -0.75 4.62 3.71 3hsfA10 PHE 39 HB2 -0.10 0.01 0.10 -0.04 3.15 3.12 3hsfA10 PHE 39 HB3 -0.19 0.10 0.22 -0.04 3.06 3.15 3hsfA10 PHE 39 HD2 -0.11 -0.01 -0.09 -0.04 7.28 7.04 3hsfA10 PHE 39 HE2 -0.21 0.05 -0.14 -0.04 7.38 7.03 3hsfA10 PHE 39 HZ -0.43 0.02 -0.17 -0.04 7.32 6.69 3hsfA10 VAL 40 H -0.00 0.40 -0.10 -0.55 8.24 7.99 3hsfA10 VAL 40 HA -0.39 -0.07 0.44 -0.75 4.13 3.35 3hsfA10 VAL 40 HB -0.14 0.10 0.13 -0.04 2.12 2.16 3hsfA10 VAL 40 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.81 3hsfA10 VAL 40 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 3hsfA10 GLN 41 H -0.18 0.29 -0.21 -0.55 8.47 7.81 3hsfA10 GLN 41 HA -0.12 -0.00 0.37 -0.75 4.36 3.85 3hsfA10 GLN 41 HB2 -0.15 0.06 0.12 -0.04 2.15 2.13 3hsfA10 GLN 41 HB3 -0.11 -0.00 0.05 -0.04 2.02 1.92 3hsfA10 GLN 41 HG2 -0.09 -0.09 0.08 -0.04 2.40 2.25 3hsfA10 GLN 41 HG3 -0.08 0.01 0.05 -0.04 2.39 2.33 3hsfA10 GLN 41 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 3hsfA10 GLN 41 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.64 3hsfA10 GLU 42 H -0.38 0.34 -0.67 -0.55 8.60 7.35 3hsfA10 GLU 42 HA -0.17 0.15 0.81 -0.75 4.29 4.32 3hsfA10 GLU 42 HB2 -0.57 0.05 0.03 -0.04 2.09 1.56 3hsfA10 GLU 42 HB3 -0.14 -0.03 0.16 -0.04 1.99 1.94 3hsfA10 GLU 42 HG2 -0.12 0.15 -0.28 -0.04 2.34 2.05 3hsfA10 GLU 42 HG3 -0.22 -0.03 -0.27 -0.04 2.34 1.78 3hsfA10 VAL 43 H -0.39 0.19 0.04 -0.55 8.24 7.54 3hsfA10 VAL 43 HA -0.19 0.13 0.64 -0.75 4.13 3.97 3hsfA10 VAL 43 HB -1.65 -0.07 -0.10 -0.04 2.12 0.26 3hsfA10 VAL 43 HG13 -0.26 -0.02 -0.09 -0.04 0.97 0.56 3hsfA10 VAL 43 HG23 -0.37 0.02 -0.23 -0.04 0.95 0.33 3hsfA10 LEU 44 H -0.49 0.24 0.30 -0.55 8.37 7.88 3hsfA10 LEU 44 HA -0.18 0.03 0.41 -0.75 4.35 3.85 3hsfA10 LEU 44 HB2 -0.21 -0.11 0.15 -0.04 1.64 1.42 3hsfA10 LEU 44 HB3 -0.12 0.17 0.14 -0.04 1.64 1.79 3hsfA10 LEU 44 HG 0.01 0.03 -0.19 -0.04 1.64 1.45 3hsfA10 LEU 44 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 3hsfA10 LEU 44 HD23 0.02 -0.02 -0.34 -0.04 0.89 0.51 3hsfA10 PRO 45 HA -0.01 0.31 0.51 -0.51 4.44 4.73 3hsfA10 PRO 45 HB2 -0.07 0.02 0.02 -0.04 2.28 2.20 3hsfA10 PRO 45 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 3hsfA10 PRO 45 HG2 -0.10 0.06 -0.13 -0.04 2.03 1.82 3hsfA10 PRO 45 HG3 -0.09 0.05 0.02 -0.04 2.03 1.97 3hsfA10 PRO 45 HD2 -0.18 -0.12 -0.09 -0.04 3.68 3.25 3hsfA10 PRO 45 HD3 -0.13 0.19 0.20 -0.04 3.65 3.87 3hsfA10 LYS 46 H -0.02 0.22 -0.96 -0.55 8.42 7.11 3hsfA10 LYS 46 HA -0.13 0.11 0.51 -0.75 4.32 4.06 3hsfA10 LYS 46 HB2 -0.05 -0.04 -0.10 -0.04 1.87 1.65 3hsfA10 LYS 46 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 3hsfA10 LYS 46 HG2 -0.08 0.03 -0.01 -0.04 1.46 1.36 3hsfA10 LYS 46 HG3 -0.18 -0.03 0.06 -0.04 1.46 1.28 3hsfA10 LYS 46 HD2 -0.10 -0.01 -0.07 -0.04 1.69 1.47 3hsfA10 LYS 46 HD3 -0.08 -0.06 -0.26 -0.04 1.68 1.24 3hsfA10 LYS 46 HE2 -0.05 0.08 -0.05 -0.04 2.99 2.93 3hsfA10 LYS 46 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3hsfA10 TYR 47 H 0.05 0.14 -0.61 -0.55 8.29 7.32 3hsfA10 TYR 47 HA -0.29 0.13 0.69 -0.75 4.56 4.34 3hsfA10 TYR 47 HB2 -0.03 0.04 0.02 -0.04 3.06 3.05 3hsfA10 TYR 47 HB3 -0.75 -0.08 -0.06 -0.04 2.98 2.05 3hsfA10 TYR 47 HD2 -0.20 0.04 -0.21 -0.04 7.15 6.73 3hsfA10 TYR 47 HE2 -0.09 -0.03 -0.07 -0.04 6.85 6.62 3hsfA10 PHE 48 H 0.24 0.41 0.16 -0.55 8.34 8.60 3hsfA10 PHE 48 HA 0.02 0.15 0.89 -0.75 4.62 4.93 3hsfA10 PHE 48 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 3hsfA10 PHE 48 HB3 0.05 -0.05 -0.10 -0.04 3.06 2.91 3hsfA10 PHE 48 HD2 0.04 0.05 -0.03 -0.04 7.28 7.30 3hsfA10 PHE 48 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 3hsfA10 PHE 48 HZ -0.05 0.01 -0.08 -0.04 7.32 7.15 3hsfA10 LYS 49 H 0.08 0.12 0.05 -0.55 8.42 8.12 3hsfA10 LYS 49 HA -0.10 0.16 0.41 -0.75 4.32 4.03 3hsfA10 LYS 49 HB2 -0.11 0.03 0.04 -0.04 1.87 1.78 3hsfA10 LYS 49 HB3 -0.03 0.06 0.09 -0.04 1.79 1.87 3hsfA10 LYS 49 HG2 0.14 -0.11 0.14 -0.04 1.46 1.58 3hsfA10 LYS 49 HG3 0.21 0.04 0.07 -0.04 1.46 1.74 3hsfA10 LYS 49 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 3hsfA10 LYS 49 HD3 0.05 0.01 0.08 -0.04 1.68 1.79 3hsfA10 LYS 49 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 3hsfA10 LYS 49 HE3 0.10 -0.02 0.03 -0.04 2.99 3.05 3hsfA10 HIS 50 H 0.17 0.08 -0.03 -0.55 8.41 8.08 3hsfA10 HIS 50 HA 0.04 0.25 0.82 -0.75 4.63 4.98 3hsfA10 HIS 50 HB2 0.04 -0.04 0.19 -0.04 3.26 3.41 3hsfA10 HIS 50 HB3 0.03 0.01 0.09 -0.04 3.20 3.29 3hsfA10 HIS 50 HD2 0.03 -0.04 0.00 -0.04 6.97 6.92 3hsfA10 HIS 50 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 3hsfA10 SER 51 H 0.06 0.41 -0.24 -0.55 8.46 8.14 3hsfA10 SER 51 HA 0.04 0.16 0.81 -0.75 4.49 4.75 3hsfA10 SER 51 HB2 0.07 -0.03 -0.17 -0.04 3.95 3.78 3hsfA10 SER 51 HB3 0.05 0.11 -0.12 -0.04 3.93 3.93 3hsfA10 ASN 52 H 0.01 0.15 0.14 -0.55 8.53 8.29 3hsfA10 ASN 52 HA 0.06 0.27 0.83 -0.75 4.76 5.17 3hsfA10 ASN 52 HB2 0.04 0.02 -0.01 -0.04 2.88 2.88 3hsfA10 ASN 52 HB3 0.07 -0.15 0.02 -0.04 2.79 2.68 3hsfA10 ASN 52 HD21 0.04 -0.02 -0.15 -0.04 7.03 6.86 3hsfA10 ASN 52 HD22 0.05 0.06 -0.10 -0.04 7.74 7.71 3hsfA10 PHE 53 H 0.19 0.26 0.14 -0.55 8.34 8.37 3hsfA10 PHE 53 HA 0.05 0.09 0.37 -0.75 4.62 4.37 3hsfA10 PHE 53 HB2 -0.02 0.06 0.14 -0.04 3.15 3.30 3hsfA10 PHE 53 HB3 0.00 -0.02 0.11 -0.04 3.06 3.12 3hsfA10 PHE 53 HD2 0.01 0.00 -0.02 -0.04 7.28 7.23 3hsfA10 PHE 53 HE2 -0.26 0.04 -0.06 -0.04 7.38 7.06 3hsfA10 PHE 53 HZ -1.71 0.03 -0.07 -0.04 7.32 5.53 3hsfA10 ALA 54 H 0.10 0.11 -0.18 -0.55 8.40 7.88 3hsfA10 ALA 54 HA -0.18 0.09 0.36 -0.75 4.34 3.85 3hsfA10 ALA 54 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3hsfA10 SER 55 H -0.02 0.11 -0.32 -0.55 8.46 7.69 3hsfA10 SER 55 HA -0.07 0.07 0.41 -0.75 4.49 4.15 3hsfA10 SER 55 HB2 -0.02 -0.07 0.15 -0.04 3.95 3.97 3hsfA10 SER 55 HB3 -0.04 0.05 0.05 -0.04 3.93 3.94 3hsfA10 PHE 56 H 0.03 0.38 -0.20 -0.55 8.34 7.99 3hsfA10 PHE 56 HA -0.09 0.04 0.43 -0.75 4.62 4.24 3hsfA10 PHE 56 HB2 -0.07 -0.01 0.05 -0.04 3.15 3.08 3hsfA10 PHE 56 HB3 -0.20 0.10 0.11 -0.04 3.06 3.03 3hsfA10 PHE 56 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.21 3hsfA10 PHE 56 HE2 -0.21 0.02 -0.09 -0.04 7.38 7.06 3hsfA10 PHE 56 HZ -0.29 0.03 -0.09 -0.04 7.32 6.93 3hsfA10 VAL 57 H -0.31 0.47 -0.12 -0.55 8.24 7.74 3hsfA10 VAL 57 HA -0.34 0.04 0.40 -0.75 4.13 3.48 3hsfA10 VAL 57 HB -0.23 0.10 0.09 -0.04 2.12 2.03 3hsfA10 VAL 57 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 3hsfA10 VAL 57 HG23 -0.79 -0.01 0.00 -0.04 0.95 0.11 3hsfA10 ARG 58 H -0.17 0.34 -0.39 -0.55 8.46 7.68 3hsfA10 ARG 58 HA -0.11 0.05 0.44 -0.75 4.34 3.96 3hsfA10 ARG 58 HB2 -0.13 0.14 0.17 -0.04 1.90 2.03 3hsfA10 ARG 58 HB3 -0.13 -0.02 -0.01 -0.04 1.80 1.59 3hsfA10 ARG 58 HG2 -0.09 -0.02 0.00 -0.04 1.67 1.53 3hsfA10 ARG 58 HG3 -0.07 -0.04 -0.01 -0.04 1.67 1.50 3hsfA10 ARG 58 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.10 3hsfA10 ARG 58 HD3 -0.07 0.00 0.01 -0.04 3.22 3.12 3hsfA10 GLN 59 H -0.24 0.39 -0.17 -0.55 8.47 7.90 3hsfA10 GLN 59 HA -0.43 0.03 0.39 -0.75 4.36 3.59 3hsfA10 GLN 59 HB2 -0.34 0.10 0.16 -0.04 2.15 2.03 3hsfA10 GLN 59 HB3 -1.57 -0.06 -0.02 -0.04 2.02 0.33 3hsfA10 GLN 59 HG2 -0.30 0.19 0.14 -0.04 2.40 2.39 3hsfA10 GLN 59 HG3 -0.37 -0.04 0.01 -0.04 2.39 1.95 3hsfA10 GLN 59 HE21 -0.18 -0.00 -0.03 -0.04 6.97 6.71 3hsfA10 GLN 59 HE22 -0.18 -0.02 -0.02 -0.04 7.69 7.43 3hsfA10 LEU 60 H -0.29 0.48 -0.09 -0.55 8.37 7.92 3hsfA10 LEU 60 HA 0.39 0.02 0.34 -0.75 4.35 4.35 3hsfA10 LEU 60 HB2 -0.17 0.08 0.09 -0.04 1.64 1.60 3hsfA10 LEU 60 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 3hsfA10 LEU 60 HG -0.73 0.06 0.07 -0.04 1.64 0.99 3hsfA10 LEU 60 HD13 -1.10 -0.00 -0.09 -0.04 0.93 -0.30 3hsfA10 LEU 60 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.22 3hsfA10 ASN 61 H -0.06 0.44 -0.31 -0.55 8.53 8.05 3hsfA10 ASN 61 HA 0.03 -0.03 0.47 -0.75 4.76 4.47 3hsfA10 ASN 61 HB2 -0.03 0.28 0.22 -0.04 2.88 3.31 3hsfA10 ASN 61 HB3 -0.06 0.03 0.01 -0.04 2.79 2.73 3hsfA10 ASN 61 HD21 0.09 0.19 0.10 -0.04 7.03 7.37 3hsfA10 ASN 61 HD22 0.09 -0.11 0.04 -0.04 7.74 7.73 3hsfA10 MET 62 H -0.19 0.38 -0.49 -0.55 8.47 7.62 3hsfA10 MET 62 HA -0.21 0.05 0.56 -0.75 4.52 4.16 3hsfA10 MET 62 HB2 -0.60 0.16 0.19 -0.04 2.15 1.86 3hsfA10 MET 62 HB3 -0.54 -0.08 0.06 -0.04 2.03 1.43 3hsfA10 MET 62 HG2 -0.19 -0.03 -0.03 -0.04 2.63 2.34 3hsfA10 MET 62 HG3 -0.26 -0.02 -0.01 -0.04 2.56 2.23 3hsfA10 MET 62 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.92 3hsfA10 TYR 63 H -0.04 0.32 -0.29 -0.55 8.29 7.73 3hsfA10 TYR 63 HA -0.02 0.13 0.79 -0.75 4.56 4.70 3hsfA10 TYR 63 HB2 0.30 0.05 0.02 -0.04 3.06 3.39 3hsfA10 TYR 63 HB3 0.12 -0.04 0.09 -0.04 2.98 3.11 3hsfA10 TYR 63 HD2 0.09 0.04 -0.10 -0.04 7.15 7.14 3hsfA10 TYR 63 HE2 -0.32 -0.06 -0.05 -0.04 6.85 6.38 3hsfA10 GLY 64 H -0.06 0.18 -0.24 -0.55 8.43 7.76 3hsfA10 GLY 64 HA2 -0.27 -0.03 0.27 -0.51 4.01 3.46 3hsfA10 GLY 64 HA3 -0.35 0.18 0.85 -0.51 4.01 4.18 3hsfA10 TRP 65 H -0.06 0.16 0.06 -0.55 7.97 7.58 3hsfA10 TRP 65 HA 0.03 0.29 0.90 -0.75 4.62 5.08 3hsfA10 TRP 65 HB2 0.01 -0.06 -0.14 -0.04 3.23 3.00 3hsfA10 TRP 65 HB3 0.16 -0.01 0.02 -0.04 3.23 3.35 3hsfA10 TRP 65 HD1 0.07 0.03 -0.04 -0.04 7.22 7.24 3hsfA10 TRP 65 HE1 0.00 -0.04 -0.12 -0.04 10.20 10.00 3hsfA10 TRP 65 HE3 0.15 0.00 -0.12 -0.04 7.59 7.58 3hsfA10 TRP 65 HZ2 0.16 -0.01 -0.06 -0.04 7.44 7.48 3hsfA10 TRP 65 HZ3 0.11 -0.16 -0.21 -0.04 7.13 6.83 3hsfA10 TRP 65 HH2 0.15 -0.06 -0.07 -0.04 7.19 7.17 3hsfA10 HIS 66 H 0.13 0.29 0.19 -0.55 8.41 8.49 3hsfA10 HIS 66 HA 0.11 0.17 0.58 -0.75 4.63 4.73 3hsfA10 HIS 66 HB2 0.08 -0.06 0.12 -0.04 3.26 3.35 3hsfA10 HIS 66 HB3 0.04 -0.17 0.20 -0.04 3.20 3.21 3hsfA10 HIS 66 HD2 0.03 0.05 0.04 -0.04 6.97 7.04 3hsfA10 HIS 66 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 3hsfA10 LYS 67 H 0.13 0.12 0.18 -0.55 8.42 8.30 3hsfA10 LYS 67 HA -0.29 0.48 0.93 -0.75 4.32 4.68 3hsfA10 LYS 67 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 3hsfA10 LYS 67 HB3 -0.20 -0.05 0.26 -0.04 1.79 1.76 3hsfA10 LYS 67 HG2 -0.30 0.00 0.03 -0.04 1.46 1.16 3hsfA10 LYS 67 HG3 0.11 0.08 -0.64 -0.04 1.46 0.97 3hsfA10 LYS 67 HD2 0.24 -0.03 0.01 -0.04 1.69 1.87 3hsfA10 LYS 67 HD3 0.38 -0.02 -0.02 -0.04 1.68 1.98 3hsfA10 LYS 67 HE2 0.17 0.09 0.01 -0.04 2.99 3.22 3hsfA10 LYS 67 HE3 0.14 -0.11 -0.02 -0.04 2.99 2.96 3hsfA10 VAL 68 H 0.02 -0.05 -0.01 -0.55 8.24 7.65 3hsfA10 VAL 68 HA -0.05 -0.00 0.28 -0.75 4.13 3.61 3hsfA10 VAL 68 HB -0.04 -0.16 0.08 -0.04 2.12 1.97 3hsfA10 VAL 68 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 3hsfA10 VAL 68 HG23 -0.09 0.04 -0.41 -0.04 0.95 0.45 3hsfA10 GLN 69 H -0.06 -0.02 0.08 -0.55 8.47 7.92 3hsfA10 GLN 69 HA -0.09 0.28 0.97 -0.75 4.36 4.76 3hsfA10 GLN 69 HB2 -0.05 -0.11 0.17 -0.04 2.15 2.11 3hsfA10 GLN 69 HB3 -0.06 0.01 0.07 -0.04 2.02 1.99 3hsfA10 GLN 69 HG2 -0.07 0.09 -0.46 -0.04 2.40 1.92 3hsfA10 GLN 69 HG3 -0.06 -0.01 -0.07 -0.04 2.39 2.21 3hsfA10 GLN 69 HE21 -0.07 0.08 0.07 -0.04 6.97 7.01 3hsfA10 GLN 69 HE22 -0.05 0.00 0.02 -0.04 7.69 7.63 3hsfA10 ASP 70 H -0.05 0.11 0.05 -0.55 8.40 7.95 3hsfA10 ASP 70 HA -0.07 0.08 0.49 -0.75 4.63 4.37 3hsfA10 ASP 70 HB2 -0.07 0.10 -0.31 -0.04 2.71 2.38 3hsfA10 ASP 70 HB3 -0.05 -0.07 0.14 -0.04 2.70 2.67 3hsfA10 VAL 71 H -0.03 0.21 -0.00 -0.55 8.24 7.87 3hsfA10 VAL 71 HA -0.02 0.23 0.79 -0.75 4.13 4.38 3hsfA10 VAL 71 HB -0.02 -0.04 -0.08 -0.04 2.12 1.94 3hsfA10 VAL 71 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 3hsfA10 VAL 71 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 3hsfA10 LYS 72 H -0.02 -0.04 -0.18 -0.55 8.42 7.63 3hsfA10 LYS 72 HA 0.00 0.29 0.90 -0.75 4.32 4.76 3hsfA10 LYS 72 HB2 -0.01 -0.11 0.05 -0.04 1.87 1.75 3hsfA10 LYS 72 HB3 -0.00 0.05 0.01 -0.04 1.79 1.80 3hsfA10 LYS 72 HG2 0.01 0.09 -0.06 -0.04 1.46 1.45 3hsfA10 LYS 72 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 3hsfA10 LYS 72 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3hsfA10 LYS 72 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 3hsfA10 LYS 72 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3hsfA10 LYS 72 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 3hsfA10 SER 73 H -0.01 -0.04 0.09 -0.55 8.46 7.95 3hsfA10 SER 73 HA -0.00 0.23 0.62 -0.75 4.49 4.59 3hsfA10 SER 73 HB2 -0.01 0.06 0.06 -0.04 3.95 4.03 3hsfA10 SER 73 HB3 -0.01 -0.18 0.17 -0.04 3.93 3.87 3hsfA10 GLY 74 H -0.02 -0.07 0.03 -0.55 8.43 7.83 3hsfA10 GLY 74 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 3hsfA10 GLY 74 HA3 -0.01 0.26 0.65 -0.51 4.01 4.39 3hsfA10 SER 75 H -0.02 -0.10 0.01 -0.55 8.46 7.81 3hsfA10 SER 75 HA -0.01 0.17 0.53 -0.75 4.49 4.42 3hsfA10 SER 75 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.93 3hsfA10 SER 75 HB3 -0.01 0.21 -0.27 -0.04 3.93 3.82 3hsfA10 MET 76 H -0.02 0.01 0.07 -0.55 8.47 7.98 3hsfA10 MET 76 HA -0.02 0.26 0.85 -0.75 4.52 4.87 3hsfA10 MET 76 HB2 -0.02 -0.10 0.16 -0.04 2.15 2.16 3hsfA10 MET 76 HB3 -0.02 0.06 0.15 -0.04 2.03 2.19 3hsfA10 MET 76 HG2 -0.01 0.09 -0.06 -0.04 2.63 2.61 3hsfA10 MET 76 HG3 -0.01 -0.03 -0.04 -0.04 2.56 2.44 3hsfA10 MET 76 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 3hsfA10 LEU 77 H -0.02 0.26 -0.16 -0.55 8.37 7.90 3hsfA10 LEU 77 HA -0.04 0.08 0.55 -0.75 4.35 4.18 3hsfA10 LEU 77 HB2 -0.02 0.03 0.04 -0.04 1.64 1.64 3hsfA10 LEU 77 HB3 -0.03 0.07 -0.01 -0.04 1.64 1.63 3hsfA10 LEU 77 HG -0.04 -0.01 0.09 -0.04 1.64 1.63 3hsfA10 LEU 77 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.85 3hsfA10 LEU 77 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 3hsfA10 SER 78 H -0.05 0.10 0.14 -0.55 8.46 8.11 3hsfA10 SER 78 HA -0.04 0.00 0.33 -0.75 4.49 4.03 3hsfA10 SER 78 HB2 -0.03 -0.08 -0.41 -0.04 3.95 3.38 3hsfA10 SER 78 HB3 -0.02 0.08 0.21 -0.04 3.93 4.16 3hsfA10 ASN 79 H -0.06 0.10 -0.24 -0.55 8.53 7.78 3hsfA10 ASN 79 HA -0.05 0.08 0.62 -0.75 4.76 4.66 3hsfA10 ASN 79 HB2 -0.03 0.11 -0.35 -0.04 2.88 2.58 3hsfA10 ASN 79 HB3 -0.03 -0.05 -0.10 -0.04 2.79 2.57 3hsfA10 ASN 79 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.87 3hsfA10 ASN 79 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 3hsfA10 ASN 80 H -0.06 0.26 0.21 -0.55 8.53 8.39 3hsfA10 ASN 80 HA -0.12 0.12 0.82 -0.75 4.76 4.83 3hsfA10 ASN 80 HB2 -0.33 -0.05 0.06 -0.04 2.88 2.51 3hsfA10 ASN 80 HB3 -0.30 0.11 -0.04 -0.04 2.79 2.51 3hsfA10 ASN 80 HD21 -0.01 0.04 -0.31 -0.04 7.03 6.70 3hsfA10 ASN 80 HD22 0.03 0.00 -0.05 -0.04 7.74 7.68 3hsfA10 ASP 81 H -0.07 0.04 0.16 -0.55 8.40 7.98 3hsfA10 ASP 81 HA 0.03 0.27 0.99 -0.75 4.63 5.16 3hsfA10 ASP 81 HB2 0.01 -0.13 0.20 -0.04 2.71 2.76 3hsfA10 ASP 81 HB3 0.03 0.06 0.06 -0.04 2.70 2.82 3hsfA10 SER 82 H 0.06 0.11 0.19 -0.55 8.46 8.27 3hsfA10 SER 82 HA 0.28 0.14 0.69 -0.75 4.49 4.85 3hsfA10 SER 82 HB2 0.10 0.10 -0.09 -0.04 3.95 4.01 3hsfA10 SER 82 HB3 0.09 0.07 0.11 -0.04 3.93 4.16 3hsfA10 ARG 83 H 0.05 0.04 0.14 -0.55 8.46 8.13 3hsfA10 ARG 83 HA 0.25 0.35 1.04 -0.75 4.34 5.23 3hsfA10 ARG 83 HB2 0.05 -0.10 0.04 -0.04 1.90 1.86 3hsfA10 ARG 83 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 3hsfA10 ARG 83 HG2 0.11 0.08 0.05 -0.04 1.67 1.88 3hsfA10 ARG 83 HG3 0.10 0.10 0.17 -0.04 1.67 2.00 3hsfA10 ARG 83 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 3hsfA10 ARG 83 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 3hsfA10 TRP 84 H 0.42 0.54 0.28 -0.55 7.97 8.67 3hsfA10 TRP 84 HA -0.03 0.19 0.95 -0.75 4.62 4.97 3hsfA10 TRP 84 HB2 0.30 -0.04 0.03 -0.04 3.23 3.48 3hsfA10 TRP 84 HB3 0.12 0.10 -0.00 -0.04 3.23 3.41 3hsfA10 TRP 84 HD1 0.07 -0.13 -0.62 -0.04 7.22 6.50 3hsfA10 TRP 84 HE1 0.02 -0.01 -0.23 -0.04 10.20 9.94 3hsfA10 TRP 84 HE3 0.17 0.07 -0.00 -0.04 7.59 7.80 3hsfA10 TRP 84 HZ2 0.15 0.00 -0.08 -0.04 7.44 7.47 3hsfA10 TRP 84 HZ3 0.19 0.02 -0.02 -0.04 7.13 7.28 3hsfA10 TRP 84 HH2 0.34 -0.01 -0.05 -0.04 7.19 7.44 3hsfA10 GLU 85 H -0.21 0.27 0.18 -0.55 8.60 8.30 3hsfA10 GLU 85 HA 0.18 0.20 0.96 -0.75 4.29 4.88 3hsfA10 GLU 85 HB2 -0.07 -0.01 -0.12 -0.04 2.09 1.85 3hsfA10 GLU 85 HB3 0.04 -0.00 -0.05 -0.04 1.99 1.94 3hsfA10 GLU 85 HG2 0.04 0.01 -0.12 -0.04 2.34 2.24 3hsfA10 GLU 85 HG3 0.08 0.14 -0.42 -0.04 2.34 2.10 3hsfA10 PHE 86 H 0.30 0.25 0.17 -0.55 8.34 8.51 3hsfA10 PHE 86 HA 0.23 0.35 0.86 -0.75 4.62 5.31 3hsfA10 PHE 86 HB2 0.07 -0.03 0.14 -0.04 3.15 3.29 3hsfA10 PHE 86 HB3 0.19 0.03 0.03 -0.04 3.06 3.26 3hsfA10 PHE 86 HD2 0.13 0.19 -0.16 -0.04 7.28 7.39 3hsfA10 PHE 86 HE2 0.19 -0.06 -0.16 -0.04 7.38 7.31 3hsfA10 PHE 86 HZ 0.30 -0.08 -0.08 -0.04 7.32 7.42 3hsfA10 GLU 87 H 0.42 0.32 0.17 -0.55 8.60 8.96 3hsfA10 GLU 87 HA 0.38 0.17 0.78 -0.75 4.29 4.86 3hsfA10 GLU 87 HB2 0.18 -0.07 -0.15 -0.04 2.09 2.01 3hsfA10 GLU 87 HB3 0.15 -0.07 -0.06 -0.04 1.99 1.97 3hsfA10 GLU 87 HG2 0.16 0.03 0.06 -0.04 2.34 2.55 3hsfA10 GLU 87 HG3 0.18 0.10 -0.10 -0.04 2.34 2.47 3hsfA10 ASN 88 H 0.09 0.17 0.01 -0.55 8.53 8.26 3hsfA10 ASN 88 HA -0.37 0.32 0.92 -0.75 4.76 4.87 3hsfA10 ASN 88 HB2 -0.41 0.09 0.24 -0.04 2.88 2.76 3hsfA10 ASN 88 HB3 -0.84 0.01 0.05 -0.04 2.79 1.97 3hsfA10 ASN 88 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 3hsfA10 ASN 88 HD22 -0.07 0.24 0.09 -0.04 7.74 7.96 3hsfA10 GLU 89 H 0.11 -0.02 -0.34 -0.55 8.60 7.80 3hsfA10 GLU 89 HA 0.15 -0.15 0.35 -0.75 4.29 3.89 3hsfA10 GLU 89 HB2 -0.01 -0.06 -0.32 -0.04 2.09 1.66 3hsfA10 GLU 89 HB3 0.01 0.27 0.20 -0.04 1.99 2.42 3hsfA10 GLU 89 HG2 0.09 -0.11 0.00 -0.04 2.34 2.28 3hsfA10 GLU 89 HG3 0.18 -0.10 0.02 -0.04 2.34 2.40 3hsfA10 ARG 90 H 0.05 0.01 0.07 -0.55 8.46 8.04 3hsfA10 ARG 90 HA 0.02 0.05 0.31 -0.75 4.34 3.97 3hsfA10 ARG 90 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.91 3hsfA10 ARG 90 HB3 -0.05 0.05 0.01 -0.04 1.80 1.76 3hsfA10 ARG 90 HG2 0.01 0.05 0.01 -0.04 1.67 1.69 3hsfA10 ARG 90 HG3 0.03 -0.11 0.05 -0.04 1.67 1.60 3hsfA10 ARG 90 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 3hsfA10 ARG 90 HD3 -0.02 0.05 0.01 -0.04 3.22 3.22 3hsfA10 HIS 91 H 0.09 -0.04 -0.04 -0.55 8.41 7.87 3hsfA10 HIS 91 HA -0.00 0.09 0.56 -0.75 4.63 4.52 3hsfA10 HIS 91 HB2 -0.00 -0.06 0.09 -0.04 3.26 3.25 3hsfA10 HIS 91 HB3 -0.00 0.04 -0.08 -0.04 3.20 3.11 3hsfA10 HIS 91 HD2 -0.00 -0.04 0.10 -0.04 6.97 6.98 3hsfA10 HIS 91 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 3hsfA10 ALA 92 H 0.19 0.08 0.07 -0.55 8.40 8.19 3hsfA10 ALA 92 HA 0.02 0.28 0.50 -0.75 4.34 4.38 3hsfA10 ALA 92 HB3 0.02 0.01 0.08 -0.04 1.41 1.48