============================================================================= 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 -4.506 7.808 -0.856 -99.200 -91.000 TRP 10 1.040 -5.990 9.251 -10.529 -99.200 -91.000 TRP6 10 1.020 -6.257 6.866 -10.571 -99.200 -91.000 PHE 21 1.000 11.955 3.070 -7.132 -99.200 -91.000 HIS 23 0.900 6.451 -0.732 -13.886 -99.200 -91.000 TRP 24 1.040 -0.861 1.932 -14.192 -99.200 -91.000 TRP6 24 1.020 -3.027 2.631 -14.942 -99.200 -91.000 PHE 39 1.000 5.631 2.582 -3.811 -99.200 -91.000 TYR 47 0.840 4.653 10.879 -5.396 -99.200 -91.000 PHE 48 1.000 0.556 10.918 1.220 -99.200 -91.000 HIS 50 0.900 6.601 14.276 9.372 -99.200 -91.000 PHE 53 1.000 4.891 -0.085 6.720 -99.200 -91.000 PHE 56 1.000 -0.130 3.872 -1.518 -99.200 -91.000 TYR 63 0.840 -9.833 8.139 -0.853 -99.200 -91.000 TRP 65 1.040 -7.740 1.886 -5.164 -99.200 -91.000 TRP6 65 1.020 -6.465 1.066 -7.018 -99.200 -91.000 HIS 66 0.900 -11.577 -4.275 -1.664 -99.200 -91.000 TRP 84 1.040 3.213 -6.051 -0.204 -99.200 -91.000 TRP6 84 1.020 1.915 -5.752 1.789 -99.200 -91.000 PHE 86 1.000 -1.509 -2.170 -3.200 -99.200 -91.000 HIS 91 0.900 -19.753 -8.513 -2.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA17 ALA 1 HA 0.08 0.00 0.20 -0.75 4.34 3.88 3hsfA17 ALA 1 HB3 0.06 -0.01 0.02 -0.04 1.41 1.43 3hsfA17 ARG 2 H 0.06 0.21 -0.01 -0.55 8.46 8.17 3hsfA17 ARG 2 HA 0.06 0.19 0.92 -0.75 4.34 4.76 3hsfA17 ARG 2 HB2 0.06 -0.03 0.12 -0.04 1.90 2.01 3hsfA17 ARG 2 HB3 0.07 -0.03 0.06 -0.04 1.80 1.86 3hsfA17 ARG 2 HG2 0.10 0.17 -0.08 -0.04 1.67 1.82 3hsfA17 ARG 2 HG3 0.07 -0.03 -0.12 -0.04 1.67 1.54 3hsfA17 ARG 2 HD2 0.10 -0.03 -0.04 -0.04 3.22 3.22 3hsfA17 ARG 2 HD3 0.13 0.02 -0.03 -0.04 3.22 3.29 3hsfA17 PRO 3 HA 0.08 0.24 0.72 -0.51 4.44 4.97 3hsfA17 PRO 3 HB2 0.17 -0.19 0.09 -0.04 2.28 2.31 3hsfA17 PRO 3 HB3 0.15 0.15 0.07 -0.04 2.02 2.35 3hsfA17 PRO 3 HG2 -0.31 -0.18 0.06 -0.04 2.03 1.55 3hsfA17 PRO 3 HG3 0.19 0.18 -0.01 -0.04 2.03 2.36 3hsfA17 PRO 3 HD2 -0.09 0.06 0.16 -0.04 3.68 3.77 3hsfA17 PRO 3 HD3 0.04 0.29 -0.38 -0.04 3.65 3.56 3hsfA17 ALA 4 H 0.10 0.22 0.16 -0.55 8.40 8.33 3hsfA17 ALA 4 HA 0.04 0.12 0.39 -0.75 4.34 4.13 3hsfA17 ALA 4 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 3hsfA17 PHE 5 H 0.19 0.03 -0.47 -0.55 8.34 7.54 3hsfA17 PHE 5 HA 0.07 0.12 0.48 -0.75 4.62 4.54 3hsfA17 PHE 5 HB2 0.19 0.00 0.03 -0.04 3.15 3.34 3hsfA17 PHE 5 HB3 -0.13 0.02 0.03 -0.04 3.06 2.94 3hsfA17 PHE 5 HD2 0.07 0.01 -0.15 -0.04 7.28 7.17 3hsfA17 PHE 5 HE2 0.07 0.00 -0.14 -0.04 7.38 7.27 3hsfA17 PHE 5 HZ -0.22 0.08 -0.02 -0.04 7.32 7.13 3hsfA17 VAL 6 H -0.16 0.16 -0.08 -0.55 8.24 7.60 3hsfA17 VAL 6 HA -0.57 0.07 0.42 -0.75 4.13 3.30 3hsfA17 VAL 6 HB -0.08 0.08 0.07 -0.04 2.12 2.15 3hsfA17 VAL 6 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 3hsfA17 VAL 6 HG23 -0.47 0.01 0.04 -0.04 0.95 0.49 3hsfA17 ASN 7 H -0.11 0.29 -0.40 -0.55 8.53 7.77 3hsfA17 ASN 7 HA 0.11 0.08 0.40 -0.75 4.76 4.60 3hsfA17 ASN 7 HB2 -0.01 -0.00 0.07 -0.04 2.88 2.90 3hsfA17 ASN 7 HB3 0.04 0.00 -0.05 -0.04 2.79 2.74 3hsfA17 ASN 7 HD21 0.19 -0.01 -0.02 -0.04 7.03 7.15 3hsfA17 ASN 7 HD22 0.12 0.02 -0.07 -0.04 7.74 7.77 3hsfA17 LYS 8 H -0.20 0.40 -0.26 -0.55 8.42 7.81 3hsfA17 LYS 8 HA -0.10 0.05 0.42 -0.75 4.32 3.95 3hsfA17 LYS 8 HB2 -0.32 -0.05 0.06 -0.04 1.87 1.53 3hsfA17 LYS 8 HB3 -0.20 0.05 0.12 -0.04 1.79 1.73 3hsfA17 LYS 8 HG2 -0.31 0.13 0.34 -0.04 1.46 1.58 3hsfA17 LYS 8 HG3 -0.60 0.10 -0.03 -0.04 1.46 0.89 3hsfA17 LYS 8 HD2 -0.76 -0.01 -0.03 -0.04 1.69 0.85 3hsfA17 LYS 8 HD3 -0.21 -0.08 0.00 -0.04 1.68 1.36 3hsfA17 LYS 8 HE2 -0.30 -0.04 -0.07 -0.04 2.99 2.54 3hsfA17 LYS 8 HE3 -0.57 -0.01 -0.24 -0.04 2.99 2.12 3hsfA17 LEU 9 H -0.58 0.32 -0.55 -0.55 8.37 7.01 3hsfA17 LEU 9 HA -0.48 -0.00 0.45 -0.75 4.35 3.56 3hsfA17 LEU 9 HB2 -0.88 0.09 0.11 -0.04 1.64 0.92 3hsfA17 LEU 9 HB3 -1.46 0.16 0.07 -0.04 1.64 0.36 3hsfA17 LEU 9 HG -0.63 -0.06 0.00 -0.04 1.64 0.90 3hsfA17 LEU 9 HD13 -0.54 -0.01 -0.02 -0.04 0.93 0.31 3hsfA17 LEU 9 HD23 -1.04 0.01 -0.05 -0.04 0.89 -0.23 3hsfA17 TRP 10 H -0.46 0.43 -0.25 -0.55 7.97 7.14 3hsfA17 TRP 10 HA 0.12 0.07 0.47 -0.75 4.62 4.52 3hsfA17 TRP 10 HB2 0.04 0.11 0.06 -0.04 3.23 3.40 3hsfA17 TRP 10 HB3 0.11 -0.03 0.13 -0.04 3.23 3.40 3hsfA17 TRP 10 HD1 0.03 -0.05 -0.00 -0.04 7.22 7.15 3hsfA17 TRP 10 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.09 3hsfA17 TRP 10 HE3 0.17 -0.00 -0.12 -0.04 7.59 7.60 3hsfA17 TRP 10 HZ2 0.12 0.00 -0.02 -0.04 7.44 7.50 3hsfA17 TRP 10 HZ3 -0.00 0.02 -0.08 -0.04 7.13 7.03 3hsfA17 TRP 10 HH2 0.25 0.02 -0.04 -0.04 7.19 7.38 3hsfA17 SER 11 H 0.01 0.22 -0.73 -0.55 8.46 7.42 3hsfA17 SER 11 HA 0.16 0.18 0.88 -0.75 4.49 4.96 3hsfA17 SER 11 HB2 0.09 0.08 0.10 -0.04 3.95 4.17 3hsfA17 SER 11 HB3 0.17 -0.03 -0.01 -0.04 3.93 4.03 3hsfA17 MET 12 H -0.12 0.36 0.08 -0.55 8.47 8.25 3hsfA17 MET 12 HA -0.02 0.09 0.70 -0.75 4.52 4.55 3hsfA17 MET 12 HB2 -0.57 -0.02 0.08 -0.04 2.15 1.59 3hsfA17 MET 12 HB3 -1.37 0.05 0.10 -0.04 2.03 0.77 3hsfA17 MET 12 HG2 -0.54 0.04 0.00 -0.04 2.63 2.09 3hsfA17 MET 12 HG3 -0.26 -0.05 0.28 -0.04 2.56 2.49 3hsfA17 MET 12 HE3 -0.53 -0.01 -0.05 -0.04 2.10 1.47 3hsfA17 VAL 13 H 0.04 0.38 -0.01 -0.55 8.24 8.10 3hsfA17 VAL 13 HA 0.17 0.10 0.54 -0.75 4.13 4.17 3hsfA17 VAL 13 HB 0.29 0.09 -0.01 -0.04 2.12 2.44 3hsfA17 VAL 13 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 3hsfA17 VAL 13 HG23 -0.12 -0.01 0.05 -0.04 0.95 0.82 3hsfA17 ASN 14 H 0.25 0.09 -0.62 -0.55 8.53 7.71 3hsfA17 ASN 14 HA 0.32 0.09 0.25 -0.75 4.76 4.67 3hsfA17 ASN 14 HB2 0.21 0.20 0.01 -0.04 2.88 3.27 3hsfA17 ASN 14 HB3 0.14 -0.15 -0.06 -0.04 2.79 2.68 3hsfA17 ASN 14 HD21 0.12 0.12 0.06 -0.04 7.03 7.30 3hsfA17 ASN 14 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 3hsfA17 ASP 15 H 0.17 0.13 -0.83 -0.55 8.40 7.31 3hsfA17 ASP 15 HA 0.05 0.01 -0.03 -0.75 4.63 3.91 3hsfA17 ASP 15 HB2 0.10 0.19 0.14 -0.04 2.71 3.09 3hsfA17 ASP 15 HB3 -0.09 -0.01 0.19 -0.04 2.70 2.75 3hsfA17 LYS 16 H 0.09 0.01 -0.47 -0.55 8.42 7.50 3hsfA17 LYS 16 HA 0.04 0.21 0.63 -0.75 4.32 4.45 3hsfA17 LYS 16 HB2 0.04 0.02 0.01 -0.04 1.87 1.89 3hsfA17 LYS 16 HB3 0.04 0.08 -0.04 -0.04 1.79 1.83 3hsfA17 LYS 16 HG2 0.09 -0.06 0.00 -0.04 1.46 1.45 3hsfA17 LYS 16 HG3 0.06 0.01 -0.11 -0.04 1.46 1.39 3hsfA17 LYS 16 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 3hsfA17 LYS 16 HD3 0.07 0.04 0.02 -0.04 1.68 1.76 3hsfA17 LYS 16 HE2 0.03 -0.01 -0.10 -0.04 2.99 2.87 3hsfA17 LYS 16 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3hsfA17 SER 17 H 0.08 -0.03 -0.01 -0.55 8.46 7.96 3hsfA17 SER 17 HA 0.05 0.24 0.81 -0.75 4.49 4.84 3hsfA17 SER 17 HB2 0.04 0.04 0.01 -0.04 3.95 4.01 3hsfA17 SER 17 HB3 0.04 0.04 0.02 -0.04 3.93 3.99 3hsfA17 ASN 18 H 0.11 -0.01 -0.08 -0.55 8.53 8.00 3hsfA17 ASN 18 HA 0.35 0.24 0.77 -0.75 4.76 5.36 3hsfA17 ASN 18 HB2 0.37 -0.13 0.25 -0.04 2.88 3.34 3hsfA17 ASN 18 HB3 0.15 0.07 0.06 -0.04 2.79 3.03 3hsfA17 ASN 18 HD21 0.12 0.29 0.09 -0.04 7.03 7.49 3hsfA17 ASN 18 HD22 0.12 -0.01 -0.10 -0.04 7.74 7.70 3hsfA17 GLU 19 H 0.07 0.26 -0.76 -0.55 8.60 7.62 3hsfA17 GLU 19 HA -0.08 0.14 0.40 -0.75 4.29 4.00 3hsfA17 GLU 19 HB2 0.08 -0.03 0.08 -0.04 2.09 2.17 3hsfA17 GLU 19 HB3 0.05 0.27 0.05 -0.04 1.99 2.31 3hsfA17 GLU 19 HG2 -0.00 -0.20 -0.11 -0.04 2.34 1.98 3hsfA17 GLU 19 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 3hsfA17 LYS 20 H -0.12 0.02 -0.65 -0.55 8.42 7.11 3hsfA17 LYS 20 HA -0.15 0.20 0.71 -0.75 4.32 4.33 3hsfA17 LYS 20 HB2 -0.41 -0.02 0.02 -0.04 1.87 1.42 3hsfA17 LYS 20 HB3 -0.70 -0.02 0.19 -0.04 1.79 1.21 3hsfA17 LYS 20 HG2 -0.14 0.00 0.02 -0.04 1.46 1.30 3hsfA17 LYS 20 HG3 -0.09 0.03 -0.15 -0.04 1.46 1.20 3hsfA17 LYS 20 HD2 -0.15 -0.01 0.00 -0.04 1.69 1.48 3hsfA17 LYS 20 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 3hsfA17 LYS 20 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.80 3hsfA17 LYS 20 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 3hsfA17 PHE 21 H -0.07 0.42 -0.49 -0.55 8.34 7.65 3hsfA17 PHE 21 HA 0.13 0.05 0.73 -0.75 4.62 4.77 3hsfA17 PHE 21 HB2 0.13 0.01 0.18 -0.04 3.15 3.43 3hsfA17 PHE 21 HB3 0.35 -0.08 0.10 -0.04 3.06 3.39 3hsfA17 PHE 21 HD2 0.06 -0.11 -0.03 -0.04 7.28 7.17 3hsfA17 PHE 21 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 3hsfA17 PHE 21 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 3hsfA17 ILE 22 H 0.32 0.20 0.23 -0.55 8.25 8.45 3hsfA17 ILE 22 HA 0.08 0.18 0.92 -0.75 4.18 4.61 3hsfA17 ILE 22 HB 0.19 -0.07 0.07 -0.04 1.89 2.03 3hsfA17 ILE 22 HG12 0.13 0.09 -0.01 -0.04 1.49 1.65 3hsfA17 ILE 22 HG13 0.02 0.01 0.18 -0.04 1.21 1.38 3hsfA17 ILE 22 HG23 0.21 0.00 0.04 -0.04 0.93 1.13 3hsfA17 ILE 22 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.84 3hsfA17 HIS 23 H 0.16 0.27 0.37 -0.55 8.41 8.66 3hsfA17 HIS 23 HA 0.29 0.14 0.65 -0.75 4.63 4.96 3hsfA17 HIS 23 HB2 0.12 -0.04 -0.05 -0.04 3.26 3.25 3hsfA17 HIS 23 HB3 0.17 0.08 0.07 -0.04 3.20 3.47 3hsfA17 HIS 23 HD2 0.07 -0.09 -0.21 -0.04 6.97 6.70 3hsfA17 HIS 23 HE1 0.05 -0.04 0.13 -0.04 7.75 7.84 3hsfA17 TRP 24 H 0.66 0.13 0.16 -0.55 7.97 8.38 3hsfA17 TRP 24 HA 0.19 0.16 0.62 -0.75 4.62 4.83 3hsfA17 TRP 24 HB2 0.14 0.03 0.12 -0.04 3.23 3.48 3hsfA17 TRP 24 HB3 0.14 -0.16 0.12 -0.04 3.23 3.28 3hsfA17 TRP 24 HD1 0.16 -0.07 -0.09 -0.04 7.22 7.18 3hsfA17 TRP 24 HE1 0.18 0.04 -0.37 -0.04 10.20 10.02 3hsfA17 TRP 24 HE3 0.12 -0.21 -0.15 -0.04 7.59 7.31 3hsfA17 TRP 24 HZ2 0.23 -0.02 -0.10 -0.04 7.44 7.51 3hsfA17 TRP 24 HZ3 0.07 0.10 -0.13 -0.04 7.13 7.13 3hsfA17 TRP 24 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.10 3hsfA17 SER 25 H 0.28 0.16 0.12 -0.55 8.46 8.47 3hsfA17 SER 25 HA 0.14 0.18 0.32 -0.75 4.49 4.38 3hsfA17 SER 25 HB2 0.10 -0.01 0.13 -0.04 3.95 4.13 3hsfA17 SER 25 HB3 0.13 0.06 -0.08 -0.04 3.93 3.99 3hsfA17 THR 26 H 0.09 0.09 0.12 -0.55 8.28 8.04 3hsfA17 THR 26 HA 0.08 0.23 0.55 -0.75 4.39 4.50 3hsfA17 THR 26 HB 0.05 -0.06 0.10 -0.04 4.32 4.38 3hsfA17 THR 26 HG23 0.04 0.03 -0.03 -0.04 1.22 1.21 3hsfA17 SER 27 H 0.09 -0.03 0.01 -0.55 8.46 7.99 3hsfA17 SER 27 HA 0.07 0.19 0.50 -0.75 4.49 4.50 3hsfA17 SER 27 HB2 0.07 -0.12 0.07 -0.04 3.95 3.93 3hsfA17 SER 27 HB3 0.08 0.08 -0.06 -0.04 3.93 3.99 3hsfA17 GLY 28 H 0.20 -0.08 -0.81 -0.55 8.43 7.19 3hsfA17 GLY 28 HA2 0.56 0.02 0.20 -0.51 4.01 4.28 3hsfA17 GLY 28 HA3 0.30 0.17 0.46 -0.51 4.01 4.43 3hsfA17 GLU 29 H 0.24 -0.13 0.05 -0.55 8.60 8.22 3hsfA17 GLU 29 HA 0.06 0.16 0.49 -0.75 4.29 4.25 3hsfA17 GLU 29 HB2 0.10 0.09 -0.56 -0.04 2.09 1.68 3hsfA17 GLU 29 HB3 0.04 -0.10 -0.08 -0.04 1.99 1.80 3hsfA17 GLU 29 HG2 -0.06 -0.03 -0.03 -0.04 2.34 2.18 3hsfA17 GLU 29 HG3 0.04 0.10 0.12 -0.04 2.34 2.56 3hsfA17 SER 30 H 0.10 -0.13 0.15 -0.55 8.46 8.03 3hsfA17 SER 30 HA 0.21 0.34 0.76 -0.75 4.49 5.05 3hsfA17 SER 30 HB2 0.11 -0.06 0.08 -0.04 3.95 4.03 3hsfA17 SER 30 HB3 0.15 0.17 0.09 -0.04 3.93 4.31 3hsfA17 ILE 31 H 0.24 0.25 0.35 -0.55 8.25 8.55 3hsfA17 ILE 31 HA 0.07 0.29 0.98 -0.75 4.18 4.76 3hsfA17 ILE 31 HB 0.31 -0.10 0.11 -0.04 1.89 2.18 3hsfA17 ILE 31 HG12 -0.09 0.08 -0.10 -0.04 1.49 1.34 3hsfA17 ILE 31 HG13 0.35 -0.03 -0.37 -0.04 1.21 1.11 3hsfA17 ILE 31 HG23 0.08 0.05 0.04 -0.04 0.93 1.05 3hsfA17 ILE 31 HD13 -0.46 -0.01 -0.03 -0.04 0.88 0.35 3hsfA17 VAL 32 H 0.07 0.55 0.27 -0.55 8.24 8.58 3hsfA17 VAL 32 HA -0.06 0.10 0.85 -0.75 4.13 4.26 3hsfA17 VAL 32 HB 0.11 0.11 0.00 -0.04 2.12 2.30 3hsfA17 VAL 32 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 3hsfA17 VAL 32 HG23 0.06 0.00 -0.35 -0.04 0.95 0.62 3hsfA17 VAL 33 H -0.05 0.20 0.14 -0.55 8.24 7.98 3hsfA17 VAL 33 HA -0.01 0.29 1.00 -0.75 4.13 4.66 3hsfA17 VAL 33 HB 0.06 -0.11 0.32 -0.04 2.12 2.34 3hsfA17 VAL 33 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 3hsfA17 VAL 33 HG23 -0.21 0.07 -0.10 -0.04 0.95 0.67 3hsfA17 PRO 34 HA 0.07 0.04 0.46 -0.51 4.44 4.50 3hsfA17 PRO 34 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 3hsfA17 PRO 34 HB3 0.06 -0.00 0.04 -0.04 2.02 2.08 3hsfA17 PRO 34 HG2 0.13 0.09 0.04 -0.04 2.03 2.26 3hsfA17 PRO 34 HG3 0.14 0.06 -0.01 -0.04 2.03 2.17 3hsfA17 PRO 34 HD2 0.12 0.39 0.31 -0.04 3.68 4.47 3hsfA17 PRO 34 HD3 0.11 0.22 -0.13 -0.04 3.65 3.82 3hsfA17 ASN 35 H 0.12 0.34 -0.09 -0.55 8.53 8.36 3hsfA17 ASN 35 HA 0.11 0.17 0.93 -0.75 4.76 5.21 3hsfA17 ASN 35 HB2 0.14 0.15 0.13 -0.04 2.88 3.26 3hsfA17 ASN 35 HB3 0.26 -0.13 0.25 -0.04 2.79 3.13 3hsfA17 ASN 35 HD21 0.01 0.13 0.00 -0.04 7.03 7.12 3hsfA17 ASN 35 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 3hsfA17 ARG 36 H 0.10 0.42 -0.08 -0.55 8.46 8.34 3hsfA17 ARG 36 HA 0.03 0.09 0.57 -0.75 4.34 4.28 3hsfA17 ARG 36 HB2 -0.01 0.26 0.11 -0.04 1.90 2.22 3hsfA17 ARG 36 HB3 -0.02 0.00 0.05 -0.04 1.80 1.79 3hsfA17 ARG 36 HG2 -0.20 -0.11 0.10 -0.04 1.67 1.42 3hsfA17 ARG 36 HG3 -0.51 0.03 0.01 -0.04 1.67 1.16 3hsfA17 ARG 36 HD2 -1.47 -0.00 -0.06 -0.04 3.22 1.65 3hsfA17 ARG 36 HD3 -0.49 0.05 -0.09 -0.04 3.22 2.64 3hsfA17 GLU 37 H 0.08 0.14 -0.01 -0.55 8.60 8.26 3hsfA17 GLU 37 HA 0.01 0.10 0.45 -0.75 4.29 4.10 3hsfA17 GLU 37 HB2 0.04 0.05 0.05 -0.04 2.09 2.20 3hsfA17 GLU 37 HB3 0.05 0.06 0.13 -0.04 1.99 2.19 3hsfA17 GLU 37 HG2 0.09 -0.13 0.10 -0.04 2.34 2.36 3hsfA17 GLU 37 HG3 0.08 0.06 -0.12 -0.04 2.34 2.32 3hsfA17 ARG 38 H 0.14 0.07 -0.31 -0.55 8.46 7.82 3hsfA17 ARG 38 HA 0.06 0.18 0.72 -0.75 4.34 4.54 3hsfA17 ARG 38 HB2 0.20 -0.04 0.06 -0.04 1.90 2.08 3hsfA17 ARG 38 HB3 0.43 0.10 -0.06 -0.04 1.80 2.22 3hsfA17 ARG 38 HG2 0.19 0.03 0.01 -0.04 1.67 1.86 3hsfA17 ARG 38 HG3 0.09 0.02 0.02 -0.04 1.67 1.75 3hsfA17 ARG 38 HD2 0.09 0.01 -0.02 -0.04 3.22 3.25 3hsfA17 ARG 38 HD3 0.13 -0.03 -0.01 -0.04 3.22 3.27 3hsfA17 PHE 39 H 0.26 0.22 -0.16 -0.55 8.34 8.10 3hsfA17 PHE 39 HA -0.33 0.03 0.42 -0.75 4.62 4.00 3hsfA17 PHE 39 HB2 0.12 0.13 0.14 -0.04 3.15 3.49 3hsfA17 PHE 39 HB3 -0.00 -0.03 0.21 -0.04 3.06 3.20 3hsfA17 PHE 39 HD2 -0.02 -0.03 -0.23 -0.04 7.28 6.96 3hsfA17 PHE 39 HE2 -0.22 0.00 -0.09 -0.04 7.38 7.03 3hsfA17 PHE 39 HZ -0.45 0.02 -0.10 -0.04 7.32 6.75 3hsfA17 VAL 40 H 0.15 0.35 -0.31 -0.55 8.24 7.89 3hsfA17 VAL 40 HA -0.05 0.05 0.43 -0.75 4.13 3.81 3hsfA17 VAL 40 HB 0.07 0.06 0.08 -0.04 2.12 2.29 3hsfA17 VAL 40 HG13 0.18 -0.02 -0.10 -0.04 0.97 0.99 3hsfA17 VAL 40 HG23 0.17 0.08 0.04 -0.04 0.95 1.19 3hsfA17 GLN 41 H -0.02 0.20 -0.15 -0.55 8.47 7.95 3hsfA17 GLN 41 HA -0.05 0.04 0.36 -0.75 4.36 3.95 3hsfA17 GLN 41 HB2 -0.01 0.02 0.16 -0.04 2.15 2.28 3hsfA17 GLN 41 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 3hsfA17 GLN 41 HG2 -0.04 0.03 0.00 -0.04 2.40 2.34 3hsfA17 GLN 41 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 3hsfA17 GLN 41 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 3hsfA17 GLN 41 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 3hsfA17 GLU 42 H -0.25 0.20 -0.58 -0.55 8.60 7.42 3hsfA17 GLU 42 HA -0.18 0.21 0.94 -0.75 4.29 4.51 3hsfA17 GLU 42 HB2 -0.52 0.07 0.09 -0.04 2.09 1.70 3hsfA17 GLU 42 HB3 -0.32 -0.01 -0.04 -0.04 1.99 1.58 3hsfA17 GLU 42 HG2 -0.11 -0.07 -0.38 -0.04 2.34 1.74 3hsfA17 GLU 42 HG3 -0.07 -0.03 -0.05 -0.04 2.34 2.15 3hsfA17 VAL 43 H -0.63 0.24 0.14 -0.55 8.24 7.44 3hsfA17 VAL 43 HA -0.34 0.07 0.53 -0.75 4.13 3.65 3hsfA17 VAL 43 HB -1.68 0.17 0.16 -0.04 2.12 0.73 3hsfA17 VAL 43 HG13 -0.47 -0.02 0.10 -0.04 0.97 0.54 3hsfA17 VAL 43 HG23 -0.81 -0.02 0.07 -0.04 0.95 0.15 3hsfA17 LEU 44 H -0.36 0.27 -0.31 -0.55 8.37 7.42 3hsfA17 LEU 44 HA -0.28 0.03 0.61 -0.75 4.35 3.96 3hsfA17 LEU 44 HB2 -0.17 -0.11 0.19 -0.04 1.64 1.51 3hsfA17 LEU 44 HB3 -0.10 0.17 0.05 -0.04 1.64 1.72 3hsfA17 LEU 44 HG 0.01 -0.06 -0.21 -0.04 1.64 1.34 3hsfA17 LEU 44 HD13 -0.10 -0.02 -0.12 -0.04 0.93 0.65 3hsfA17 LEU 44 HD23 -0.02 -0.03 -0.33 -0.04 0.89 0.47 3hsfA17 PRO 45 HA -0.03 0.10 0.21 -0.51 4.44 4.20 3hsfA17 PRO 45 HB2 -0.09 0.03 -0.04 -0.04 2.28 2.14 3hsfA17 PRO 45 HB3 -0.09 -0.00 0.05 -0.04 2.02 1.94 3hsfA17 PRO 45 HG2 -0.12 0.10 -0.02 -0.04 2.03 1.95 3hsfA17 PRO 45 HG3 -0.10 0.07 0.01 -0.04 2.03 1.97 3hsfA17 PRO 45 HD2 -0.19 0.02 -0.52 -0.04 3.68 2.95 3hsfA17 PRO 45 HD3 -0.13 0.30 0.02 -0.04 3.65 3.80 3hsfA17 LYS 46 H -0.12 0.19 -0.56 -0.55 8.42 7.37 3hsfA17 LYS 46 HA -0.18 0.01 0.31 -0.75 4.32 3.70 3hsfA17 LYS 46 HB2 -0.13 0.11 0.12 -0.04 1.87 1.92 3hsfA17 LYS 46 HB3 -0.29 -0.04 -0.10 -0.04 1.79 1.32 3hsfA17 LYS 46 HG2 -0.23 -0.04 0.04 -0.04 1.46 1.19 3hsfA17 LYS 46 HG3 -0.16 0.01 0.04 -0.04 1.46 1.31 3hsfA17 LYS 46 HD2 -0.16 0.03 -0.09 -0.04 1.69 1.43 3hsfA17 LYS 46 HD3 -0.11 -0.05 -0.04 -0.04 1.68 1.43 3hsfA17 LYS 46 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.83 3hsfA17 LYS 46 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 3hsfA17 TYR 47 H 0.06 0.16 -0.64 -0.55 8.29 7.32 3hsfA17 TYR 47 HA -0.24 0.14 0.85 -0.75 4.56 4.56 3hsfA17 TYR 47 HB2 -0.46 -0.02 0.14 -0.04 3.06 2.68 3hsfA17 TYR 47 HB3 -0.58 -0.08 0.00 -0.04 2.98 2.29 3hsfA17 TYR 47 HD2 -0.29 0.05 -0.04 -0.04 7.15 6.84 3hsfA17 TYR 47 HE2 -0.18 -0.04 -0.07 -0.04 6.85 6.53 3hsfA17 PHE 48 H -0.02 0.28 0.12 -0.55 8.34 8.17 3hsfA17 PHE 48 HA 0.01 0.09 0.55 -0.75 4.62 4.53 3hsfA17 PHE 48 HB2 -0.04 0.12 0.01 -0.04 3.15 3.20 3hsfA17 PHE 48 HB3 -0.01 -0.27 0.06 -0.04 3.06 2.81 3hsfA17 PHE 48 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.25 3hsfA17 PHE 48 HE2 0.14 -0.00 -0.06 -0.04 7.38 7.42 3hsfA17 PHE 48 HZ 0.33 -0.03 -0.06 -0.04 7.32 7.53 3hsfA17 LYS 49 H 0.21 -0.05 0.06 -0.55 8.42 8.09 3hsfA17 LYS 49 HA -0.06 0.31 0.87 -0.75 4.32 4.69 3hsfA17 LYS 49 HB2 -0.04 -0.00 0.01 -0.04 1.87 1.80 3hsfA17 LYS 49 HB3 -0.00 0.14 0.00 -0.04 1.79 1.89 3hsfA17 LYS 49 HG2 0.19 -0.21 0.13 -0.04 1.46 1.53 3hsfA17 LYS 49 HG3 0.18 0.04 0.01 -0.04 1.46 1.65 3hsfA17 LYS 49 HD2 0.05 0.22 -0.31 -0.04 1.69 1.62 3hsfA17 LYS 49 HD3 0.18 -0.16 -0.12 -0.04 1.68 1.54 3hsfA17 LYS 49 HE2 0.12 -0.07 -0.01 -0.04 2.99 2.99 3hsfA17 LYS 49 HE3 0.07 0.00 -0.03 -0.04 2.99 2.99 3hsfA17 HIS 50 H 0.17 0.11 0.10 -0.55 8.41 8.25 3hsfA17 HIS 50 HA -0.03 0.25 0.75 -0.75 4.63 4.85 3hsfA17 HIS 50 HB2 -0.03 -0.03 0.15 -0.04 3.26 3.31 3hsfA17 HIS 50 HB3 -0.04 0.02 0.22 -0.04 3.20 3.36 3hsfA17 HIS 50 HD2 -0.02 0.01 0.01 -0.04 6.97 6.92 3hsfA17 HIS 50 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 3hsfA17 SER 51 H -0.02 0.13 -0.69 -0.55 8.46 7.33 3hsfA17 SER 51 HA -0.13 0.18 0.66 -0.75 4.49 4.44 3hsfA17 SER 51 HB2 -0.30 -0.06 0.10 -0.04 3.95 3.65 3hsfA17 SER 51 HB3 -0.27 -0.05 -0.02 -0.04 3.93 3.54 3hsfA17 ASN 52 H -0.15 0.19 0.13 -0.55 8.53 8.16 3hsfA17 ASN 52 HA -0.20 0.20 0.41 -0.75 4.76 4.41 3hsfA17 ASN 52 HB2 -0.26 0.28 -0.39 -0.04 2.88 2.46 3hsfA17 ASN 52 HB3 -0.44 -0.22 -0.06 -0.04 2.79 2.03 3hsfA17 ASN 52 HD21 -0.78 -0.03 -0.01 -0.04 7.03 6.18 3hsfA17 ASN 52 HD22 -0.98 0.08 0.02 -0.04 7.74 6.83 3hsfA17 PHE 53 H -0.51 0.28 0.12 -0.55 8.34 7.68 3hsfA17 PHE 53 HA 0.06 0.10 0.38 -0.75 4.62 4.40 3hsfA17 PHE 53 HB2 -0.16 0.06 0.02 -0.04 3.15 3.02 3hsfA17 PHE 53 HB3 -0.07 0.06 0.11 -0.04 3.06 3.12 3hsfA17 PHE 53 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 3hsfA17 PHE 53 HE2 -0.00 0.06 -0.01 -0.04 7.38 7.38 3hsfA17 PHE 53 HZ 0.00 0.06 -0.01 -0.04 7.32 7.33 3hsfA17 ALA 54 H -0.81 0.08 -0.34 -0.55 8.40 6.78 3hsfA17 ALA 54 HA 0.14 0.13 0.43 -0.75 4.34 4.29 3hsfA17 ALA 54 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 3hsfA17 SER 55 H -0.17 0.11 -0.24 -0.55 8.46 7.62 3hsfA17 SER 55 HA -0.11 0.10 0.43 -0.75 4.49 4.16 3hsfA17 SER 55 HB2 -0.16 -0.10 0.17 -0.04 3.95 3.82 3hsfA17 SER 55 HB3 -0.18 0.03 -0.01 -0.04 3.93 3.73 3hsfA17 PHE 56 H 0.11 0.30 -0.37 -0.55 8.34 7.82 3hsfA17 PHE 56 HA 0.09 0.08 0.48 -0.75 4.62 4.51 3hsfA17 PHE 56 HB2 0.06 -0.00 0.03 -0.04 3.15 3.20 3hsfA17 PHE 56 HB3 0.00 0.09 0.11 -0.04 3.06 3.22 3hsfA17 PHE 56 HD2 0.13 -0.01 -0.04 -0.04 7.28 7.32 3hsfA17 PHE 56 HE2 -0.27 0.01 -0.07 -0.04 7.38 7.01 3hsfA17 PHE 56 HZ -0.32 0.03 -0.06 -0.04 7.32 6.92 3hsfA17 VAL 57 H 0.03 0.44 -0.06 -0.55 8.24 8.10 3hsfA17 VAL 57 HA -0.47 0.06 0.38 -0.75 4.13 3.35 3hsfA17 VAL 57 HB 0.05 0.06 0.07 -0.04 2.12 2.25 3hsfA17 VAL 57 HG13 0.10 0.00 -0.07 -0.04 0.97 0.96 3hsfA17 VAL 57 HG23 0.07 0.03 0.04 -0.04 0.95 1.04 3hsfA17 ARG 58 H -0.10 0.30 -0.44 -0.55 8.46 7.67 3hsfA17 ARG 58 HA -0.10 0.07 0.41 -0.75 4.34 3.97 3hsfA17 ARG 58 HB2 -0.08 0.12 0.10 -0.04 1.90 2.00 3hsfA17 ARG 58 HB3 -0.15 0.02 0.08 -0.04 1.80 1.71 3hsfA17 ARG 58 HG2 -0.11 -0.02 -0.05 -0.04 1.67 1.45 3hsfA17 ARG 58 HG3 -0.15 -0.00 -0.13 -0.04 1.67 1.35 3hsfA17 ARG 58 HD2 -0.06 0.00 0.00 -0.04 3.22 3.12 3hsfA17 ARG 58 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3hsfA17 GLN 59 H -0.27 0.42 -0.20 -0.55 8.47 7.88 3hsfA17 GLN 59 HA -0.52 0.03 0.35 -0.75 4.36 3.47 3hsfA17 GLN 59 HB2 -0.76 0.12 0.15 -0.04 2.15 1.62 3hsfA17 GLN 59 HB3 -2.33 -0.06 -0.02 -0.04 2.02 -0.44 3hsfA17 GLN 59 HG2 -0.37 0.15 0.13 -0.04 2.40 2.28 3hsfA17 GLN 59 HG3 -0.55 -0.06 0.03 -0.04 2.39 1.76 3hsfA17 GLN 59 HE21 -0.24 -0.01 -0.01 -0.04 6.97 6.68 3hsfA17 GLN 59 HE22 -0.22 0.01 -0.02 -0.04 7.69 7.41 3hsfA17 LEU 60 H -0.35 0.37 -0.44 -0.55 8.37 7.40 3hsfA17 LEU 60 HA -0.06 0.03 0.38 -0.75 4.35 3.94 3hsfA17 LEU 60 HB2 -0.45 0.12 0.09 -0.04 1.64 1.37 3hsfA17 LEU 60 HB3 -0.38 -0.05 -0.04 -0.04 1.64 1.13 3hsfA17 LEU 60 HG -0.65 0.07 0.02 -0.04 1.64 1.04 3hsfA17 LEU 60 HD13 -1.62 -0.01 -0.15 -0.04 0.93 -0.88 3hsfA17 LEU 60 HD23 -1.27 -0.01 -0.04 -0.04 0.89 -0.48 3hsfA17 ASN 61 H -0.14 0.46 -0.20 -0.55 8.53 8.09 3hsfA17 ASN 61 HA -0.05 0.13 0.43 -0.75 4.76 4.52 3hsfA17 ASN 61 HB2 -0.06 0.10 0.15 -0.04 2.88 3.03 3hsfA17 ASN 61 HB3 -0.02 -0.03 0.01 -0.04 2.79 2.71 3hsfA17 ASN 61 HD21 -0.03 0.30 0.02 -0.04 7.03 7.28 3hsfA17 ASN 61 HD22 0.10 -0.12 -0.13 -0.04 7.74 7.55 3hsfA17 MET 62 H -0.20 0.28 -0.57 -0.55 8.47 7.43 3hsfA17 MET 62 HA -0.16 0.08 0.55 -0.75 4.52 4.24 3hsfA17 MET 62 HB2 -0.47 0.06 0.10 -0.04 2.15 1.79 3hsfA17 MET 62 HB3 -0.45 -0.06 0.06 -0.04 2.03 1.55 3hsfA17 MET 62 HG2 -0.17 -0.02 -0.00 -0.04 2.63 2.40 3hsfA17 MET 62 HG3 -0.19 0.08 -0.06 -0.04 2.56 2.35 3hsfA17 MET 62 HE3 -0.12 -0.01 -0.03 -0.04 2.10 1.90 3hsfA17 TYR 63 H 0.01 0.24 -0.34 -0.55 8.29 7.64 3hsfA17 TYR 63 HA 0.03 0.16 0.88 -0.75 4.56 4.87 3hsfA17 TYR 63 HB2 0.19 0.04 0.14 -0.04 3.06 3.39 3hsfA17 TYR 63 HB3 0.18 -0.02 -0.02 -0.04 2.98 3.08 3hsfA17 TYR 63 HD2 -0.00 0.09 -0.02 -0.04 7.15 7.18 3hsfA17 TYR 63 HE2 -0.25 -0.04 -0.04 -0.04 6.85 6.48 3hsfA17 GLY 64 H 0.25 0.31 0.16 -0.55 8.43 8.60 3hsfA17 GLY 64 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 3hsfA17 GLY 64 HA3 -0.06 0.05 0.61 -0.51 4.01 4.11 3hsfA17 TRP 65 H 0.01 0.24 0.26 -0.55 7.97 7.92 3hsfA17 TRP 65 HA -0.14 0.27 0.98 -0.75 4.62 4.97 3hsfA17 TRP 65 HB2 -0.17 -0.03 -0.20 -0.04 3.23 2.78 3hsfA17 TRP 65 HB3 -0.14 -0.03 0.08 -0.04 3.23 3.10 3hsfA17 TRP 65 HD1 -0.01 -0.07 -0.14 -0.04 7.22 6.97 3hsfA17 TRP 65 HE1 -0.07 -0.02 -0.09 -0.04 10.20 9.98 3hsfA17 TRP 65 HE3 0.05 -0.04 -0.11 -0.04 7.59 7.45 3hsfA17 TRP 65 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.32 3hsfA17 TRP 65 HZ3 0.03 0.01 0.04 -0.04 7.13 7.16 3hsfA17 TRP 65 HH2 -0.11 0.08 -0.02 -0.04 7.19 7.10 3hsfA17 HIS 66 H 0.37 0.36 0.23 -0.55 8.41 8.82 3hsfA17 HIS 66 HA 0.12 0.14 0.57 -0.75 4.63 4.71 3hsfA17 HIS 66 HB2 0.08 -0.07 -0.30 -0.04 3.26 2.94 3hsfA17 HIS 66 HB3 0.07 -0.07 0.03 -0.04 3.20 3.18 3hsfA17 HIS 66 HD2 -0.03 -0.09 -0.45 -0.04 6.97 6.35 3hsfA17 HIS 66 HE1 -0.03 0.10 -0.04 -0.04 7.75 7.73 3hsfA17 LYS 67 H 0.24 0.26 0.17 -0.55 8.42 8.53 3hsfA17 LYS 67 HA 0.27 0.26 0.85 -0.75 4.32 4.95 3hsfA17 LYS 67 HB2 0.17 0.06 -0.06 -0.04 1.87 2.00 3hsfA17 LYS 67 HB3 0.50 0.08 0.10 -0.04 1.79 2.43 3hsfA17 LYS 67 HG2 0.27 0.01 -0.10 -0.04 1.46 1.60 3hsfA17 LYS 67 HG3 0.24 -0.10 -0.38 -0.04 1.46 1.18 3hsfA17 LYS 67 HD2 0.14 0.03 -0.02 -0.04 1.69 1.80 3hsfA17 LYS 67 HD3 0.13 -0.06 0.15 -0.04 1.68 1.86 3hsfA17 LYS 67 HE2 0.05 -0.03 -0.27 -0.04 2.99 2.70 3hsfA17 LYS 67 HE3 0.15 0.02 -0.11 -0.04 2.99 3.01 3hsfA17 VAL 68 H 0.02 0.22 0.21 -0.55 8.24 8.14 3hsfA17 VAL 68 HA -0.02 0.18 0.87 -0.75 4.13 4.41 3hsfA17 VAL 68 HB -0.04 -0.03 0.08 -0.04 2.12 2.09 3hsfA17 VAL 68 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 3hsfA17 VAL 68 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.87 3hsfA17 GLN 69 H -0.06 0.10 0.10 -0.55 8.47 8.07 3hsfA17 GLN 69 HA -0.09 -0.04 0.39 -0.75 4.36 3.87 3hsfA17 GLN 69 HB2 -0.17 0.11 -0.27 -0.04 2.15 1.78 3hsfA17 GLN 69 HB3 -0.20 -0.00 0.20 -0.04 2.02 1.98 3hsfA17 GLN 69 HG2 -0.09 0.01 0.04 -0.04 2.40 2.31 3hsfA17 GLN 69 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.28 3hsfA17 GLN 69 HE21 -0.12 -0.01 0.01 -0.04 6.97 6.81 3hsfA17 GLN 69 HE22 -0.09 -0.00 -0.01 -0.04 7.69 7.55 3hsfA17 ASP 70 H -0.08 0.04 -0.04 -0.55 8.40 7.78 3hsfA17 ASP 70 HA -0.13 0.07 0.35 -0.75 4.63 4.16 3hsfA17 ASP 70 HB2 -0.18 0.27 -0.39 -0.04 2.71 2.37 3hsfA17 ASP 70 HB3 -0.04 -0.03 -0.07 -0.04 2.70 2.52 3hsfA17 VAL 71 H -0.05 0.18 0.11 -0.55 8.24 7.92 3hsfA17 VAL 71 HA -0.01 0.25 0.87 -0.75 4.13 4.49 3hsfA17 VAL 71 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 3hsfA17 VAL 71 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 3hsfA17 VAL 71 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 3hsfA17 LYS 72 H -0.01 0.17 0.14 -0.55 8.42 8.17 3hsfA17 LYS 72 HA -0.01 0.18 0.49 -0.75 4.32 4.23 3hsfA17 LYS 72 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 3hsfA17 LYS 72 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 3hsfA17 LYS 72 HG2 0.00 0.00 0.03 -0.04 1.46 1.46 3hsfA17 LYS 72 HG3 0.00 0.04 0.11 -0.04 1.46 1.57 3hsfA17 LYS 72 HD2 0.01 0.06 -0.02 -0.04 1.69 1.69 3hsfA17 LYS 72 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.54 3hsfA17 LYS 72 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3hsfA17 LYS 72 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3hsfA17 SER 73 H -0.01 -0.02 -0.34 -0.55 8.46 7.54 3hsfA17 SER 73 HA -0.01 0.16 0.60 -0.75 4.49 4.49 3hsfA17 SER 73 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.09 3hsfA17 SER 73 HB3 -0.01 0.04 0.11 -0.04 3.93 4.02 3hsfA17 GLY 74 H -0.01 0.54 -0.31 -0.55 8.43 8.10 3hsfA17 GLY 74 HA2 -0.02 0.02 0.78 -0.51 4.01 4.28 3hsfA17 GLY 74 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 3hsfA17 SER 75 H -0.01 0.11 -0.02 -0.55 8.46 7.98 3hsfA17 SER 75 HA -0.01 0.14 0.42 -0.75 4.49 4.29 3hsfA17 SER 75 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 3hsfA17 SER 75 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 3hsfA17 MET 76 H -0.02 -0.06 -0.19 -0.55 8.47 7.66 3hsfA17 MET 76 HA -0.01 0.08 0.40 -0.75 4.52 4.24 3hsfA17 MET 76 HB2 -0.02 -0.06 0.13 -0.04 2.15 2.16 3hsfA17 MET 76 HB3 -0.02 0.02 0.05 -0.04 2.03 2.03 3hsfA17 MET 76 HG2 -0.01 0.05 0.01 -0.04 2.63 2.64 3hsfA17 MET 76 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.48 3hsfA17 MET 76 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 3hsfA17 LEU 77 H -0.03 -0.03 -0.05 -0.55 8.37 7.72 3hsfA17 LEU 77 HA -0.02 0.01 0.40 -0.75 4.35 3.98 3hsfA17 LEU 77 HB2 -0.04 -0.07 0.08 -0.04 1.64 1.57 3hsfA17 LEU 77 HB3 -0.05 -0.00 -0.16 -0.04 1.64 1.39 3hsfA17 LEU 77 HG -0.03 0.05 -0.02 -0.04 1.64 1.60 3hsfA17 LEU 77 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3hsfA17 LEU 77 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.69 3hsfA17 SER 78 H -0.01 0.06 0.14 -0.55 8.46 8.10 3hsfA17 SER 78 HA -0.01 0.16 0.38 -0.75 4.49 4.27 3hsfA17 SER 78 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 3hsfA17 SER 78 HB3 -0.00 0.04 0.15 -0.04 3.93 4.07 3hsfA17 ASN 79 H -0.01 0.16 -0.01 -0.55 8.53 8.12 3hsfA17 ASN 79 HA -0.02 0.15 0.73 -0.75 4.76 4.87 3hsfA17 ASN 79 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 3hsfA17 ASN 79 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 3hsfA17 ASN 79 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 3hsfA17 ASN 79 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 3hsfA17 ASN 80 H -0.07 0.13 -0.09 -0.55 8.53 7.96 3hsfA17 ASN 80 HA -0.17 0.03 0.31 -0.75 4.76 4.18 3hsfA17 ASN 80 HB2 0.06 0.14 -0.47 -0.04 2.88 2.57 3hsfA17 ASN 80 HB3 0.10 -0.10 0.07 -0.04 2.79 2.82 3hsfA17 ASN 80 HD21 0.14 0.01 -0.13 -0.04 7.03 7.00 3hsfA17 ASN 80 HD22 -0.18 0.03 -0.03 -0.04 7.74 7.52 3hsfA17 ASP 81 H -0.01 0.03 0.14 -0.55 8.40 8.01 3hsfA17 ASP 81 HA 0.03 0.20 0.66 -0.75 4.63 4.77 3hsfA17 ASP 81 HB2 -0.02 0.05 -0.26 -0.04 2.71 2.44 3hsfA17 ASP 81 HB3 -0.01 -0.15 0.09 -0.04 2.70 2.59 3hsfA17 SER 82 H 0.06 0.00 0.25 -0.55 8.46 8.22 3hsfA17 SER 82 HA 0.26 0.01 0.40 -0.75 4.49 4.40 3hsfA17 SER 82 HB2 0.08 -0.06 -0.31 -0.04 3.95 3.61 3hsfA17 SER 82 HB3 0.11 0.10 0.06 -0.04 3.93 4.15 3hsfA17 ARG 83 H 0.04 -0.06 0.22 -0.55 8.46 8.11 3hsfA17 ARG 83 HA 0.13 0.42 0.74 -0.75 4.34 4.88 3hsfA17 ARG 83 HB2 -0.06 -0.05 0.16 -0.04 1.90 1.90 3hsfA17 ARG 83 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.72 3hsfA17 ARG 83 HG2 0.04 0.11 -0.01 -0.04 1.67 1.77 3hsfA17 ARG 83 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 3hsfA17 ARG 83 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3hsfA17 ARG 83 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 3hsfA17 TRP 84 H 0.14 0.20 0.23 -0.55 7.97 7.99 3hsfA17 TRP 84 HA -0.17 0.18 0.90 -0.75 4.62 4.78 3hsfA17 TRP 84 HB2 -0.22 -0.03 0.13 -0.04 3.23 3.06 3hsfA17 TRP 84 HB3 -0.32 0.05 -0.02 -0.04 3.23 2.90 3hsfA17 TRP 84 HD1 -0.05 0.18 -0.81 -0.04 7.22 6.50 3hsfA17 TRP 84 HE1 -0.03 -0.10 -0.18 -0.04 10.20 9.85 3hsfA17 TRP 84 HE3 0.21 0.02 -0.02 -0.04 7.59 7.76 3hsfA17 TRP 84 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.27 3hsfA17 TRP 84 HZ3 0.12 0.00 -0.04 -0.04 7.13 7.17 3hsfA17 TRP 84 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 3hsfA17 GLU 85 H -0.20 0.19 0.19 -0.55 8.60 8.23 3hsfA17 GLU 85 HA -0.28 0.37 0.98 -0.75 4.29 4.60 3hsfA17 GLU 85 HB2 -0.09 -0.04 0.14 -0.04 2.09 2.06 3hsfA17 GLU 85 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 3hsfA17 GLU 85 HG2 -0.04 0.30 0.19 -0.04 2.34 2.75 3hsfA17 GLU 85 HG3 -0.06 -0.09 -0.06 -0.04 2.34 2.09 3hsfA17 PHE 86 H -0.02 0.33 0.27 -0.55 8.34 8.37 3hsfA17 PHE 86 HA 0.20 0.46 1.15 -0.75 4.62 5.68 3hsfA17 PHE 86 HB2 0.16 -0.09 0.22 -0.04 3.15 3.40 3hsfA17 PHE 86 HB3 0.33 0.07 0.12 -0.04 3.06 3.54 3hsfA17 PHE 86 HD2 0.01 0.13 0.02 -0.04 7.28 7.40 3hsfA17 PHE 86 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.35 3hsfA17 PHE 86 HZ 0.07 -0.04 -0.11 -0.04 7.32 7.20 3hsfA17 GLU 87 H 0.31 0.20 -0.03 -0.55 8.60 8.54 3hsfA17 GLU 87 HA 0.12 0.10 0.77 -0.75 4.29 4.53 3hsfA17 GLU 87 HB2 0.13 -0.04 -0.04 -0.04 2.09 2.10 3hsfA17 GLU 87 HB3 0.07 0.12 0.08 -0.04 1.99 2.21 3hsfA17 GLU 87 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 3hsfA17 GLU 87 HG3 0.08 -0.04 -0.05 -0.04 2.34 2.29 3hsfA17 ASN 88 H -0.05 0.21 0.15 -0.55 8.53 8.29 3hsfA17 ASN 88 HA -0.16 0.11 0.35 -0.75 4.76 4.30 3hsfA17 ASN 88 HB2 -0.53 -0.04 0.21 -0.04 2.88 2.47 3hsfA17 ASN 88 HB3 -1.10 0.15 0.02 -0.04 2.79 1.81 3hsfA17 ASN 88 HD21 -1.38 0.07 -0.20 -0.04 7.03 5.48 3hsfA17 ASN 88 HD22 -0.37 0.04 -0.21 -0.04 7.74 7.16 3hsfA17 GLU 89 H -0.18 0.24 0.08 -0.55 8.60 8.20 3hsfA17 GLU 89 HA -0.04 0.02 0.39 -0.75 4.29 3.91 3hsfA17 GLU 89 HB2 -0.08 -0.05 -0.22 -0.04 2.09 1.70 3hsfA17 GLU 89 HB3 -0.03 0.09 0.32 -0.04 1.99 2.33 3hsfA17 GLU 89 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.21 3hsfA17 GLU 89 HG3 -0.03 0.01 0.03 -0.04 2.34 2.32 3hsfA17 ARG 90 H 0.02 0.27 0.10 -0.55 8.46 8.30 3hsfA17 ARG 90 HA 0.04 0.08 0.49 -0.75 4.34 4.19 3hsfA17 ARG 90 HB2 0.12 -0.00 -0.48 -0.04 1.90 1.50 3hsfA17 ARG 90 HB3 -0.12 -0.08 -0.14 -0.04 1.80 1.43 3hsfA17 ARG 90 HG2 -0.04 -0.11 0.12 -0.04 1.67 1.60 3hsfA17 ARG 90 HG3 -0.00 0.31 -0.01 -0.04 1.67 1.92 3hsfA17 ARG 90 HD2 -0.31 0.03 -0.16 -0.04 3.22 2.74 3hsfA17 ARG 90 HD3 -0.23 -0.06 -0.03 -0.04 3.22 2.85 3hsfA17 HIS 91 H 0.01 0.13 0.11 -0.55 8.41 8.11 3hsfA17 HIS 91 HA 0.02 0.16 0.58 -0.75 4.63 4.64 3hsfA17 HIS 91 HB2 0.00 0.03 0.06 -0.04 3.26 3.32 3hsfA17 HIS 91 HB3 0.00 0.01 0.08 -0.04 3.20 3.25 3hsfA17 HIS 91 HD2 -0.01 0.01 0.08 -0.04 6.97 7.01 3hsfA17 HIS 91 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 3hsfA17 ALA 92 H -0.72 -0.02 -0.17 -0.55 8.40 6.95 3hsfA17 ALA 92 HA -0.11 0.13 0.25 -0.75 4.34 3.85 3hsfA17 ALA 92 HB3 -0.31 0.01 0.02 -0.04 1.41 1.09