============================================================================= 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 -4.662 7.967 -0.937 -99.200 -91.000 TRP 10 1.040 -4.626 6.941 -11.343 -99.200 -91.000 TRP6 10 1.020 -6.782 7.857 -10.848 -99.200 -91.000 PHE 21 1.000 12.489 2.459 -7.071 -99.200 -91.000 HIS 23 0.900 5.091 -3.234 -12.605 -99.200 -91.000 TRP 24 1.040 -0.674 2.055 -14.281 -99.200 -91.000 TRP6 24 1.020 -0.532 3.522 -16.172 -99.200 -91.000 PHE 39 1.000 5.748 2.890 -3.634 -99.200 -91.000 TYR 47 0.840 5.511 11.418 -5.865 -99.200 -91.000 PHE 48 1.000 1.385 10.549 0.304 -99.200 -91.000 HIS 50 0.900 6.937 14.011 9.224 -99.200 -91.000 PHE 53 1.000 5.345 0.079 6.700 -99.200 -91.000 PHE 56 1.000 -0.432 2.843 -0.852 -99.200 -91.000 TYR 63 0.840 -9.838 7.978 -0.908 -99.200 -91.000 TRP 65 1.040 -7.826 1.577 -4.500 -99.200 -91.000 TRP6 65 1.020 -6.858 0.784 -6.544 -99.200 -91.000 HIS 66 0.900 -13.201 -4.762 -2.143 -99.200 -91.000 TRP 84 1.040 3.095 -6.648 -0.741 -99.200 -91.000 TRP6 84 1.020 1.818 -6.376 1.270 -99.200 -91.000 PHE 86 1.000 -1.383 -2.571 -3.424 -99.200 -91.000 HIS 91 0.900 -19.878 -0.110 -13.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA23 ALA 1 HA 0.07 -0.01 0.19 -0.75 4.34 3.83 3hsfA23 ALA 1 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 3hsfA23 ARG 2 H 0.07 0.15 0.03 -0.55 8.46 8.16 3hsfA23 ARG 2 HA 0.10 0.20 0.82 -0.75 4.34 4.71 3hsfA23 ARG 2 HB2 0.07 -0.03 0.16 -0.04 1.90 2.06 3hsfA23 ARG 2 HB3 0.10 -0.01 -0.03 -0.04 1.80 1.82 3hsfA23 ARG 2 HG2 0.08 0.06 -0.10 -0.04 1.67 1.67 3hsfA23 ARG 2 HG3 0.06 -0.04 -0.09 -0.04 1.67 1.56 3hsfA23 ARG 2 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 3hsfA23 ARG 2 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 3hsfA23 PRO 3 HA 0.14 0.15 0.57 -0.51 4.44 4.79 3hsfA23 PRO 3 HB2 -0.12 -0.23 0.05 -0.04 2.28 1.94 3hsfA23 PRO 3 HB3 0.26 0.16 0.06 -0.04 2.02 2.46 3hsfA23 PRO 3 HG2 -0.13 -0.13 0.13 -0.04 2.03 1.86 3hsfA23 PRO 3 HG3 0.03 0.16 0.06 -0.04 2.03 2.24 3hsfA23 PRO 3 HD2 0.10 0.03 0.22 -0.04 3.68 3.99 3hsfA23 PRO 3 HD3 0.10 0.54 0.15 -0.04 3.65 4.40 3hsfA23 ALA 4 H 0.13 0.27 0.20 -0.55 8.40 8.45 3hsfA23 ALA 4 HA 0.08 0.10 0.37 -0.75 4.34 4.14 3hsfA23 ALA 4 HB3 0.11 0.04 0.09 -0.04 1.41 1.61 3hsfA23 PHE 5 H 0.21 0.08 -0.38 -0.55 8.34 7.70 3hsfA23 PHE 5 HA 0.08 0.12 0.41 -0.75 4.62 4.47 3hsfA23 PHE 5 HB2 0.22 0.03 0.04 -0.04 3.15 3.40 3hsfA23 PHE 5 HB3 -0.33 0.01 0.01 -0.04 3.06 2.71 3hsfA23 PHE 5 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.05 3hsfA23 PHE 5 HE2 0.06 0.01 -0.14 -0.04 7.38 7.27 3hsfA23 PHE 5 HZ 0.14 0.02 -0.04 -0.04 7.32 7.40 3hsfA23 VAL 6 H -0.17 0.22 -0.21 -0.55 8.24 7.53 3hsfA23 VAL 6 HA -0.60 0.06 0.48 -0.75 4.13 3.33 3hsfA23 VAL 6 HB -0.18 0.14 0.07 -0.04 2.12 2.11 3hsfA23 VAL 6 HG13 -1.17 -0.00 -0.01 -0.04 0.97 -0.25 3hsfA23 VAL 6 HG23 -0.34 -0.01 -0.02 -0.04 0.95 0.54 3hsfA23 ASN 7 H -0.02 0.30 -0.34 -0.55 8.53 7.91 3hsfA23 ASN 7 HA 0.33 0.06 0.38 -0.75 4.76 4.78 3hsfA23 ASN 7 HB2 0.07 0.07 0.14 -0.04 2.88 3.12 3hsfA23 ASN 7 HB3 0.11 0.01 -0.03 -0.04 2.79 2.83 3hsfA23 ASN 7 HD21 0.10 0.00 -0.04 -0.04 7.03 7.05 3hsfA23 ASN 7 HD22 0.11 0.00 -0.08 -0.04 7.74 7.74 3hsfA23 LYS 8 H -0.06 0.42 -0.23 -0.55 8.42 8.00 3hsfA23 LYS 8 HA -0.02 0.07 0.44 -0.75 4.32 4.05 3hsfA23 LYS 8 HB2 -0.19 -0.02 0.01 -0.04 1.87 1.63 3hsfA23 LYS 8 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 3hsfA23 LYS 8 HG2 -0.10 0.13 0.25 -0.04 1.46 1.70 3hsfA23 LYS 8 HG3 -0.31 0.10 -0.07 -0.04 1.46 1.14 3hsfA23 LYS 8 HD2 0.41 -0.08 -0.01 -0.04 1.69 1.98 3hsfA23 LYS 8 HD3 -0.17 -0.02 -0.08 -0.04 1.68 1.38 3hsfA23 LYS 8 HE2 0.09 0.10 -0.08 -0.04 2.99 3.06 3hsfA23 LYS 8 HE3 0.31 -0.07 -0.08 -0.04 2.99 3.12 3hsfA23 LEU 9 H -0.32 0.22 -0.54 -0.55 8.37 7.17 3hsfA23 LEU 9 HA -0.30 0.00 0.34 -0.75 4.35 3.64 3hsfA23 LEU 9 HB2 -0.72 0.11 0.12 -0.04 1.64 1.10 3hsfA23 LEU 9 HB3 -0.72 0.18 0.20 -0.04 1.64 1.26 3hsfA23 LEU 9 HG -0.36 -0.03 -0.28 -0.04 1.64 0.92 3hsfA23 LEU 9 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.53 3hsfA23 LEU 9 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 3hsfA23 TRP 10 H -0.11 0.55 -0.14 -0.55 7.97 7.72 3hsfA23 TRP 10 HA 0.15 -0.01 0.28 -0.75 4.62 4.29 3hsfA23 TRP 10 HB2 0.05 0.15 0.06 -0.04 3.23 3.45 3hsfA23 TRP 10 HB3 0.14 -0.01 -0.06 -0.04 3.23 3.26 3hsfA23 TRP 10 HD1 0.29 -0.01 -0.08 -0.04 7.22 7.38 3hsfA23 TRP 10 HE1 0.07 -0.03 -0.07 -0.04 10.20 10.14 3hsfA23 TRP 10 HE3 0.03 0.04 -0.06 -0.04 7.59 7.56 3hsfA23 TRP 10 HZ2 0.05 -0.01 -0.05 -0.04 7.44 7.40 3hsfA23 TRP 10 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.95 3hsfA23 TRP 10 HH2 0.03 0.01 -0.04 -0.04 7.19 7.14 3hsfA23 SER 11 H 0.11 0.24 -0.67 -0.55 8.46 7.59 3hsfA23 SER 11 HA 0.13 0.02 0.35 -0.75 4.49 4.23 3hsfA23 SER 11 HB2 0.08 0.06 0.11 -0.04 3.95 4.16 3hsfA23 SER 11 HB3 -0.07 0.17 0.10 -0.04 3.93 4.08 3hsfA23 MET 12 H -0.17 0.43 -0.22 -0.55 8.47 7.96 3hsfA23 MET 12 HA -0.24 0.10 0.61 -0.75 4.52 4.24 3hsfA23 MET 12 HB2 -0.16 0.01 -0.05 -0.04 2.15 1.91 3hsfA23 MET 12 HB3 -0.31 -0.02 0.01 -0.04 2.03 1.67 3hsfA23 MET 12 HG2 -2.08 -0.01 -0.08 -0.04 2.63 0.42 3hsfA23 MET 12 HG3 -0.54 0.25 0.07 -0.04 2.56 2.29 3hsfA23 MET 12 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.93 3hsfA23 VAL 13 H 0.04 0.44 -0.17 -0.55 8.24 7.99 3hsfA23 VAL 13 HA 0.01 0.09 0.51 -0.75 4.13 3.99 3hsfA23 VAL 13 HB 0.35 0.03 -0.04 -0.04 2.12 2.42 3hsfA23 VAL 13 HG13 0.31 -0.03 -0.02 -0.04 0.97 1.18 3hsfA23 VAL 13 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 3hsfA23 ASN 14 H 0.05 0.21 -0.75 -0.55 8.53 7.50 3hsfA23 ASN 14 HA -0.08 0.08 0.47 -0.75 4.76 4.48 3hsfA23 ASN 14 HB2 0.12 0.26 0.09 -0.04 2.88 3.30 3hsfA23 ASN 14 HB3 0.01 -0.12 -0.02 -0.04 2.79 2.62 3hsfA23 ASN 14 HD21 -0.03 -0.00 0.12 -0.04 7.03 7.08 3hsfA23 ASN 14 HD22 0.34 -0.03 0.01 -0.04 7.74 8.02 3hsfA23 ASP 15 H -0.15 0.16 -0.70 -0.55 8.40 7.16 3hsfA23 ASP 15 HA -0.11 0.11 0.08 -0.75 4.63 3.96 3hsfA23 ASP 15 HB2 -0.44 -0.07 -0.11 -0.04 2.71 2.06 3hsfA23 ASP 15 HB3 -0.38 0.20 0.06 -0.04 2.70 2.55 3hsfA23 LYS 16 H -0.04 0.03 -0.55 -0.55 8.42 7.32 3hsfA23 LYS 16 HA -0.03 0.22 0.74 -0.75 4.32 4.49 3hsfA23 LYS 16 HB2 0.01 0.04 -0.01 -0.04 1.87 1.87 3hsfA23 LYS 16 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 3hsfA23 LYS 16 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 3hsfA23 LYS 16 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3hsfA23 LYS 16 HD2 -0.04 0.13 -0.19 -0.04 1.69 1.55 3hsfA23 LYS 16 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 3hsfA23 LYS 16 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 3hsfA23 LYS 16 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3hsfA23 SER 17 H 0.06 0.19 0.02 -0.55 8.46 8.19 3hsfA23 SER 17 HA 0.05 0.17 0.69 -0.75 4.49 4.65 3hsfA23 SER 17 HB2 0.06 0.03 0.20 -0.04 3.95 4.21 3hsfA23 SER 17 HB3 0.06 -0.00 0.08 -0.04 3.93 4.03 3hsfA23 ASN 18 H 0.05 0.18 -0.83 -0.55 8.53 7.38 3hsfA23 ASN 18 HA 0.31 0.05 0.28 -0.75 4.76 4.65 3hsfA23 ASN 18 HB2 0.35 -0.11 0.17 -0.04 2.88 3.25 3hsfA23 ASN 18 HB3 0.22 0.28 0.25 -0.04 2.79 3.50 3hsfA23 ASN 18 HD21 0.18 0.16 -0.13 -0.04 7.03 7.19 3hsfA23 ASN 18 HD22 0.06 -0.01 0.01 -0.04 7.74 7.75 3hsfA23 GLU 19 H -0.01 0.23 -0.01 -0.55 8.60 8.27 3hsfA23 GLU 19 HA -0.05 0.22 0.59 -0.75 4.29 4.30 3hsfA23 GLU 19 HB2 -0.08 0.42 0.21 -0.04 2.09 2.59 3hsfA23 GLU 19 HB3 -0.07 -0.05 0.14 -0.04 1.99 1.96 3hsfA23 GLU 19 HG2 -0.12 0.01 0.15 -0.04 2.34 2.34 3hsfA23 GLU 19 HG3 -0.10 0.03 0.09 -0.04 2.34 2.33 3hsfA23 LYS 20 H -0.25 0.03 -0.26 -0.55 8.42 7.39 3hsfA23 LYS 20 HA -0.27 0.19 0.58 -0.75 4.32 4.06 3hsfA23 LYS 20 HB2 -0.51 -0.04 0.05 -0.04 1.87 1.32 3hsfA23 LYS 20 HB3 -0.87 0.01 0.07 -0.04 1.79 0.95 3hsfA23 LYS 20 HG2 -0.23 0.04 0.05 -0.04 1.46 1.29 3hsfA23 LYS 20 HG3 -0.20 -0.01 -0.03 -0.04 1.46 1.18 3hsfA23 LYS 20 HD2 -0.15 -0.00 0.00 -0.04 1.69 1.50 3hsfA23 LYS 20 HD3 -0.25 -0.01 0.02 -0.04 1.68 1.40 3hsfA23 LYS 20 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 3hsfA23 LYS 20 HE3 -0.12 0.02 0.01 -0.04 2.99 2.86 3hsfA23 PHE 21 H -0.05 0.22 -0.63 -0.55 8.34 7.33 3hsfA23 PHE 21 HA 0.10 0.12 0.86 -0.75 4.62 4.94 3hsfA23 PHE 21 HB2 0.19 0.11 0.00 -0.04 3.15 3.42 3hsfA23 PHE 21 HB3 0.30 -0.12 0.03 -0.04 3.06 3.22 3hsfA23 PHE 21 HD2 0.06 -0.02 -0.05 -0.04 7.28 7.23 3hsfA23 PHE 21 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.28 3hsfA23 PHE 21 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.22 3hsfA23 ILE 22 H 0.15 0.31 0.18 -0.55 8.25 8.35 3hsfA23 ILE 22 HA 0.00 0.19 0.73 -0.75 4.18 4.35 3hsfA23 ILE 22 HB -0.10 -0.01 -0.21 -0.04 1.89 1.53 3hsfA23 ILE 22 HG12 -0.08 0.01 -0.07 -0.04 1.49 1.31 3hsfA23 ILE 22 HG13 -0.19 0.03 0.13 -0.04 1.21 1.13 3hsfA23 ILE 22 HG23 0.12 0.03 -0.03 -0.04 0.93 1.01 3hsfA23 ILE 22 HD13 -0.24 -0.03 -0.12 -0.04 0.88 0.45 3hsfA23 HIS 23 H -0.28 0.25 0.28 -0.55 8.41 8.12 3hsfA23 HIS 23 HA -0.31 0.04 0.48 -0.75 4.63 4.09 3hsfA23 HIS 23 HB2 -0.10 -0.00 0.11 -0.04 3.26 3.22 3hsfA23 HIS 23 HB3 -0.12 0.22 0.08 -0.04 3.20 3.33 3hsfA23 HIS 23 HD2 -0.05 -0.08 -0.34 -0.04 6.97 6.45 3hsfA23 HIS 23 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 3hsfA23 TRP 24 H -0.25 0.14 0.13 -0.55 7.97 7.44 3hsfA23 TRP 24 HA 0.02 0.18 0.61 -0.75 4.62 4.68 3hsfA23 TRP 24 HB2 0.08 0.08 -0.01 -0.04 3.23 3.35 3hsfA23 TRP 24 HB3 0.08 -0.33 0.20 -0.04 3.23 3.14 3hsfA23 TRP 24 HD1 0.11 -0.02 -0.05 -0.04 7.22 7.22 3hsfA23 TRP 24 HE1 0.25 -0.02 -0.08 -0.04 10.20 10.32 3hsfA23 TRP 24 HE3 0.06 -0.02 -0.05 -0.04 7.59 7.54 3hsfA23 TRP 24 HZ2 0.11 -0.01 -0.06 -0.04 7.44 7.45 3hsfA23 TRP 24 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.10 3hsfA23 TRP 24 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 3hsfA23 SER 25 H 0.26 0.01 0.31 -0.55 8.46 8.50 3hsfA23 SER 25 HA 0.12 0.16 0.38 -0.75 4.49 4.40 3hsfA23 SER 25 HB2 0.12 -0.34 0.25 -0.04 3.95 3.93 3hsfA23 SER 25 HB3 0.09 0.07 -0.05 -0.04 3.93 4.00 3hsfA23 THR 26 H 0.19 -0.22 -0.07 -0.55 8.28 7.62 3hsfA23 THR 26 HA 0.14 0.23 0.50 -0.75 4.39 4.51 3hsfA23 THR 26 HB 0.08 -0.16 0.00 -0.04 4.32 4.20 3hsfA23 THR 26 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 3hsfA23 SER 27 H 0.09 0.12 0.00 -0.55 8.46 8.13 3hsfA23 SER 27 HA 0.13 0.25 0.82 -0.75 4.49 4.95 3hsfA23 SER 27 HB2 0.03 0.03 0.09 -0.04 3.95 4.05 3hsfA23 SER 27 HB3 0.04 0.04 0.17 -0.04 3.93 4.14 3hsfA23 GLY 28 H 0.10 -0.12 -0.10 -0.55 8.43 7.77 3hsfA23 GLY 28 HA2 -0.29 -0.02 0.36 -0.51 4.01 3.55 3hsfA23 GLY 28 HA3 -0.18 0.29 0.83 -0.51 4.01 4.44 3hsfA23 GLU 29 H 0.03 -0.07 0.23 -0.55 8.60 8.24 3hsfA23 GLU 29 HA 0.01 0.26 0.78 -0.75 4.29 4.60 3hsfA23 GLU 29 HB2 0.05 -0.13 -0.21 -0.04 2.09 1.75 3hsfA23 GLU 29 HB3 0.07 -0.01 0.05 -0.04 1.99 2.05 3hsfA23 GLU 29 HG2 0.04 0.01 0.00 -0.04 2.34 2.35 3hsfA23 GLU 29 HG3 0.02 0.12 0.12 -0.04 2.34 2.55 3hsfA23 SER 30 H 0.13 -0.11 0.36 -0.55 8.46 8.29 3hsfA23 SER 30 HA 0.28 0.13 0.57 -0.75 4.49 4.71 3hsfA23 SER 30 HB2 0.18 0.13 0.17 -0.04 3.95 4.39 3hsfA23 SER 30 HB3 0.16 0.11 0.13 -0.04 3.93 4.29 3hsfA23 ILE 31 H 0.21 0.48 0.32 -0.55 8.25 8.70 3hsfA23 ILE 31 HA 0.10 0.22 0.89 -0.75 4.18 4.64 3hsfA23 ILE 31 HB -0.07 -0.11 0.09 -0.04 1.89 1.76 3hsfA23 ILE 31 HG12 0.24 0.06 -0.11 -0.04 1.49 1.64 3hsfA23 ILE 31 HG13 0.26 -0.06 -0.08 -0.04 1.21 1.30 3hsfA23 ILE 31 HG23 -0.08 0.02 -0.08 -0.04 0.93 0.75 3hsfA23 ILE 31 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.65 3hsfA23 VAL 32 H -0.29 0.51 0.26 -0.55 8.24 8.17 3hsfA23 VAL 32 HA -0.21 0.22 0.98 -0.75 4.13 4.37 3hsfA23 VAL 32 HB -0.72 0.11 0.05 -0.04 2.12 1.53 3hsfA23 VAL 32 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3hsfA23 VAL 32 HG23 -0.03 -0.01 -0.29 -0.04 0.95 0.59 3hsfA23 VAL 33 H -0.15 0.47 0.12 -0.55 8.24 8.13 3hsfA23 VAL 33 HA -0.13 0.28 0.88 -0.75 4.13 4.41 3hsfA23 VAL 33 HB 0.04 -0.19 0.18 -0.04 2.12 2.12 3hsfA23 VAL 33 HG13 -0.13 -0.00 -0.14 -0.04 0.97 0.65 3hsfA23 VAL 33 HG23 -0.36 0.01 -0.20 -0.04 0.95 0.36 3hsfA23 PRO 34 HA 0.09 0.19 0.58 -0.51 4.44 4.79 3hsfA23 PRO 34 HB2 0.07 0.02 -0.04 -0.04 2.28 2.28 3hsfA23 PRO 34 HB3 0.13 0.03 0.01 -0.04 2.02 2.15 3hsfA23 PRO 34 HG2 0.10 0.05 -0.12 -0.04 2.03 2.02 3hsfA23 PRO 34 HG3 0.23 0.08 -0.12 -0.04 2.03 2.18 3hsfA23 PRO 34 HD2 0.08 0.29 0.12 -0.04 3.68 4.13 3hsfA23 PRO 34 HD3 0.11 0.38 0.00 -0.04 3.65 4.10 3hsfA23 ASN 35 H 0.10 0.28 -0.11 -0.55 8.53 8.25 3hsfA23 ASN 35 HA 0.10 0.18 0.83 -0.75 4.76 5.11 3hsfA23 ASN 35 HB2 0.19 0.14 0.16 -0.04 2.88 3.33 3hsfA23 ASN 35 HB3 0.17 -0.21 0.17 -0.04 2.79 2.88 3hsfA23 ASN 35 HD21 0.06 -0.02 -0.25 -0.04 7.03 6.77 3hsfA23 ASN 35 HD22 0.04 0.02 -0.08 -0.04 7.74 7.68 3hsfA23 ARG 36 H 0.07 0.30 -0.05 -0.55 8.46 8.23 3hsfA23 ARG 36 HA 0.00 0.12 0.49 -0.75 4.34 4.20 3hsfA23 ARG 36 HB2 -0.20 0.06 0.05 -0.04 1.90 1.77 3hsfA23 ARG 36 HB3 -0.16 0.02 -0.01 -0.04 1.80 1.61 3hsfA23 ARG 36 HG2 -0.15 -0.07 0.09 -0.04 1.67 1.50 3hsfA23 ARG 36 HG3 -0.36 0.04 0.03 -0.04 1.67 1.33 3hsfA23 ARG 36 HD2 -0.98 0.02 -0.03 -0.04 3.22 2.19 3hsfA23 ARG 36 HD3 -0.55 -0.03 -0.03 -0.04 3.22 2.58 3hsfA23 GLU 37 H 0.05 0.11 -0.15 -0.55 8.60 8.06 3hsfA23 GLU 37 HA -0.01 0.08 0.41 -0.75 4.29 4.02 3hsfA23 GLU 37 HB2 0.02 0.06 0.02 -0.04 2.09 2.15 3hsfA23 GLU 37 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 3hsfA23 GLU 37 HG2 0.07 -0.12 0.05 -0.04 2.34 2.30 3hsfA23 GLU 37 HG3 0.06 0.07 -0.12 -0.04 2.34 2.32 3hsfA23 ARG 38 H 0.10 0.11 -0.31 -0.55 8.46 7.81 3hsfA23 ARG 38 HA -0.03 0.14 0.65 -0.75 4.34 4.34 3hsfA23 ARG 38 HB2 0.26 0.08 0.09 -0.04 1.90 2.29 3hsfA23 ARG 38 HB3 0.09 0.04 0.01 -0.04 1.80 1.90 3hsfA23 ARG 38 HG2 0.06 0.02 -0.05 -0.04 1.67 1.65 3hsfA23 ARG 38 HG3 0.10 -0.06 -0.03 -0.04 1.67 1.65 3hsfA23 ARG 38 HD2 0.13 0.02 0.00 -0.04 3.22 3.33 3hsfA23 ARG 38 HD3 0.31 0.04 0.00 -0.04 3.22 3.54 3hsfA23 PHE 39 H 0.17 0.30 -0.10 -0.55 8.34 8.15 3hsfA23 PHE 39 HA -0.32 0.09 0.31 -0.75 4.62 3.95 3hsfA23 PHE 39 HB2 0.05 0.19 0.12 -0.04 3.15 3.47 3hsfA23 PHE 39 HB3 -0.06 -0.07 0.23 -0.04 3.06 3.12 3hsfA23 PHE 39 HD2 -0.05 -0.03 -0.12 -0.04 7.28 7.04 3hsfA23 PHE 39 HE2 -0.26 0.01 -0.16 -0.04 7.38 6.93 3hsfA23 PHE 39 HZ -0.33 0.01 -0.17 -0.04 7.32 6.79 3hsfA23 VAL 40 H 0.20 0.37 -0.06 -0.55 8.24 8.20 3hsfA23 VAL 40 HA -0.26 -0.03 0.33 -0.75 4.13 3.42 3hsfA23 VAL 40 HB 0.06 0.10 0.03 -0.04 2.12 2.27 3hsfA23 VAL 40 HG13 0.12 -0.02 0.03 -0.04 0.97 1.06 3hsfA23 VAL 40 HG23 0.21 0.07 0.10 -0.04 0.95 1.28 3hsfA23 GLN 41 H -0.13 0.16 -0.70 -0.55 8.47 7.26 3hsfA23 GLN 41 HA -0.09 0.05 0.53 -0.75 4.36 4.10 3hsfA23 GLN 41 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 3hsfA23 GLN 41 HB3 -0.13 0.03 0.14 -0.04 2.02 2.02 3hsfA23 GLN 41 HG2 -0.05 -0.03 0.07 -0.04 2.40 2.35 3hsfA23 GLN 41 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 3hsfA23 GLN 41 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 3hsfA23 GLN 41 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.53 3hsfA23 GLU 42 H -0.33 0.48 0.09 -0.55 8.60 8.30 3hsfA23 GLU 42 HA -0.18 0.13 0.69 -0.75 4.29 4.17 3hsfA23 GLU 42 HB2 -0.55 0.06 0.14 -0.04 2.09 1.70 3hsfA23 GLU 42 HB3 -0.25 -0.00 0.24 -0.04 1.99 1.93 3hsfA23 GLU 42 HG2 -0.11 0.01 0.04 -0.04 2.34 2.24 3hsfA23 GLU 42 HG3 -0.15 -0.06 -0.09 -0.04 2.34 1.99 3hsfA23 VAL 43 H -0.34 0.08 -0.66 -0.55 8.24 6.77 3hsfA23 VAL 43 HA -0.14 0.14 0.68 -0.75 4.13 4.05 3hsfA23 VAL 43 HB -1.50 0.00 -0.16 -0.04 2.12 0.43 3hsfA23 VAL 43 HG13 -0.30 -0.02 -0.06 -0.04 0.97 0.56 3hsfA23 VAL 43 HG23 -0.40 0.02 -0.23 -0.04 0.95 0.30 3hsfA23 LEU 44 H -0.39 0.26 0.03 -0.55 8.37 7.73 3hsfA23 LEU 44 HA -0.06 0.01 0.44 -0.75 4.35 3.99 3hsfA23 LEU 44 HB2 -0.20 -0.14 0.19 -0.04 1.64 1.45 3hsfA23 LEU 44 HB3 -0.10 0.22 0.17 -0.04 1.64 1.89 3hsfA23 LEU 44 HG -0.06 -0.03 -0.18 -0.04 1.64 1.33 3hsfA23 LEU 44 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 3hsfA23 LEU 44 HD23 -0.10 -0.02 -0.38 -0.04 0.89 0.35 3hsfA23 PRO 45 HA 0.02 0.05 0.32 -0.51 4.44 4.32 3hsfA23 PRO 45 HB2 -0.08 0.06 -0.04 -0.04 2.28 2.18 3hsfA23 PRO 45 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 3hsfA23 PRO 45 HG2 -0.10 0.06 0.07 -0.04 2.03 2.02 3hsfA23 PRO 45 HG3 -0.09 0.01 0.15 -0.04 2.03 2.06 3hsfA23 PRO 45 HD2 -0.15 -0.14 -0.06 -0.04 3.68 3.29 3hsfA23 PRO 45 HD3 -0.12 0.33 0.30 -0.04 3.65 4.13 3hsfA23 LYS 46 H -0.05 0.05 -0.56 -0.55 8.42 7.30 3hsfA23 LYS 46 HA -0.14 0.04 0.30 -0.75 4.32 3.77 3hsfA23 LYS 46 HB2 -0.00 -0.03 -0.08 -0.04 1.87 1.71 3hsfA23 LYS 46 HB3 -0.29 0.01 -0.10 -0.04 1.79 1.37 3hsfA23 LYS 46 HG2 -0.11 -0.05 -0.09 -0.04 1.46 1.17 3hsfA23 LYS 46 HG3 -0.09 0.11 -0.02 -0.04 1.46 1.42 3hsfA23 LYS 46 HD2 -0.25 -0.01 0.02 -0.04 1.69 1.41 3hsfA23 LYS 46 HD3 -0.15 0.01 0.04 -0.04 1.68 1.54 3hsfA23 LYS 46 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 3hsfA23 LYS 46 HE3 -0.10 -0.04 0.02 -0.04 2.99 2.83 3hsfA23 TYR 47 H 0.21 0.15 -0.38 -0.55 8.29 7.72 3hsfA23 TYR 47 HA -0.18 0.15 0.78 -0.75 4.56 4.55 3hsfA23 TYR 47 HB2 -0.35 0.00 0.04 -0.04 3.06 2.71 3hsfA23 TYR 47 HB3 -0.44 -0.07 -0.01 -0.04 2.98 2.43 3hsfA23 TYR 47 HD2 -0.14 0.08 -0.02 -0.04 7.15 7.03 3hsfA23 TYR 47 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.70 3hsfA23 PHE 48 H 0.16 0.22 -0.06 -0.55 8.34 8.11 3hsfA23 PHE 48 HA 0.04 0.11 0.68 -0.75 4.62 4.70 3hsfA23 PHE 48 HB2 -0.01 0.30 0.08 -0.04 3.15 3.47 3hsfA23 PHE 48 HB3 0.02 -0.28 0.09 -0.04 3.06 2.85 3hsfA23 PHE 48 HD2 0.04 0.11 0.04 -0.04 7.28 7.42 3hsfA23 PHE 48 HE2 0.08 -0.01 -0.07 -0.04 7.38 7.34 3hsfA23 PHE 48 HZ 0.12 -0.01 -0.08 -0.04 7.32 7.30 3hsfA23 LYS 49 H 0.22 -0.07 0.11 -0.55 8.42 8.13 3hsfA23 LYS 49 HA -0.06 0.34 0.93 -0.75 4.32 4.78 3hsfA23 LYS 49 HB2 0.13 -0.10 0.09 -0.04 1.87 1.96 3hsfA23 LYS 49 HB3 0.08 0.01 -0.00 -0.04 1.79 1.83 3hsfA23 LYS 49 HG2 0.03 0.06 -0.45 -0.04 1.46 1.05 3hsfA23 LYS 49 HG3 0.05 -0.04 -0.06 -0.04 1.46 1.37 3hsfA23 LYS 49 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 3hsfA23 LYS 49 HD3 -0.04 -0.00 0.07 -0.04 1.68 1.66 3hsfA23 LYS 49 HE2 -0.05 0.32 -0.08 -0.04 2.99 3.14 3hsfA23 LYS 49 HE3 -0.03 -0.04 -0.11 -0.04 2.99 2.78 3hsfA23 HIS 50 H 0.15 -0.00 0.05 -0.55 8.41 8.06 3hsfA23 HIS 50 HA -0.01 0.24 0.78 -0.75 4.63 4.88 3hsfA23 HIS 50 HB2 0.01 -0.04 0.11 -0.04 3.26 3.30 3hsfA23 HIS 50 HB3 -0.02 -0.01 0.16 -0.04 3.20 3.29 3hsfA23 HIS 50 HD2 0.01 -0.06 -0.19 -0.04 6.97 6.69 3hsfA23 HIS 50 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 3hsfA23 SER 51 H -0.03 0.28 -0.09 -0.55 8.46 8.08 3hsfA23 SER 51 HA -0.09 0.18 0.91 -0.75 4.49 4.74 3hsfA23 SER 51 HB2 -0.21 0.02 -0.07 -0.04 3.95 3.64 3hsfA23 SER 51 HB3 -0.24 0.05 -0.04 -0.04 3.93 3.67 3hsfA23 ASN 52 H -0.18 0.12 0.18 -0.55 8.53 8.10 3hsfA23 ASN 52 HA -0.27 0.32 0.91 -0.75 4.76 4.97 3hsfA23 ASN 52 HB2 -0.31 -0.01 0.08 -0.04 2.88 2.60 3hsfA23 ASN 52 HB3 -0.85 -0.11 0.10 -0.04 2.79 1.88 3hsfA23 ASN 52 HD21 -0.16 -0.02 -0.08 -0.04 7.03 6.73 3hsfA23 ASN 52 HD22 -0.12 0.08 -0.09 -0.04 7.74 7.57 3hsfA23 PHE 53 H -0.64 0.27 0.15 -0.55 8.34 7.57 3hsfA23 PHE 53 HA 0.03 0.09 0.37 -0.75 4.62 4.36 3hsfA23 PHE 53 HB2 -0.07 0.04 0.03 -0.04 3.15 3.11 3hsfA23 PHE 53 HB3 -0.04 0.07 0.13 -0.04 3.06 3.17 3hsfA23 PHE 53 HD2 -0.03 0.06 -0.09 -0.04 7.28 7.18 3hsfA23 PHE 53 HE2 -0.01 0.06 0.01 -0.04 7.38 7.41 3hsfA23 PHE 53 HZ -0.00 0.06 0.01 -0.04 7.32 7.35 3hsfA23 ALA 54 H -0.63 0.06 -0.35 -0.55 8.40 6.93 3hsfA23 ALA 54 HA 0.14 0.12 0.43 -0.75 4.34 4.28 3hsfA23 ALA 54 HB3 -0.04 0.03 0.04 -0.04 1.41 1.39 3hsfA23 SER 55 H -0.15 0.10 -0.13 -0.55 8.46 7.73 3hsfA23 SER 55 HA -0.09 0.09 0.41 -0.75 4.49 4.14 3hsfA23 SER 55 HB2 -0.12 -0.05 0.18 -0.04 3.95 3.92 3hsfA23 SER 55 HB3 -0.13 0.05 0.10 -0.04 3.93 3.90 3hsfA23 PHE 56 H 0.06 0.32 -0.42 -0.55 8.34 7.74 3hsfA23 PHE 56 HA -0.08 0.04 0.38 -0.75 4.62 4.20 3hsfA23 PHE 56 HB2 -0.07 -0.00 0.02 -0.04 3.15 3.05 3hsfA23 PHE 56 HB3 -0.05 0.19 0.17 -0.04 3.06 3.32 3hsfA23 PHE 56 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 3hsfA23 PHE 56 HE2 -0.14 0.00 -0.09 -0.04 7.38 7.12 3hsfA23 PHE 56 HZ -0.24 0.01 -0.10 -0.04 7.32 6.95 3hsfA23 VAL 57 H -0.03 0.47 -0.07 -0.55 8.24 8.06 3hsfA23 VAL 57 HA -0.52 -0.01 0.37 -0.75 4.13 3.22 3hsfA23 VAL 57 HB -0.06 0.10 0.08 -0.04 2.12 2.21 3hsfA23 VAL 57 HG13 -0.08 -0.01 0.03 -0.04 0.97 0.87 3hsfA23 VAL 57 HG23 -0.02 0.02 0.08 -0.04 0.95 0.99 3hsfA23 ARG 58 H -0.14 0.31 -0.48 -0.55 8.46 7.60 3hsfA23 ARG 58 HA -0.12 0.05 0.42 -0.75 4.34 3.93 3hsfA23 ARG 58 HB2 -0.12 0.09 0.19 -0.04 1.90 2.02 3hsfA23 ARG 58 HB3 -0.14 -0.01 -0.03 -0.04 1.80 1.58 3hsfA23 ARG 58 HG2 -0.08 -0.00 0.02 -0.04 1.67 1.56 3hsfA23 ARG 58 HG3 -0.07 0.04 -0.01 -0.04 1.67 1.60 3hsfA23 ARG 58 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3hsfA23 ARG 58 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 3hsfA23 GLN 59 H -0.25 0.49 -0.07 -0.55 8.47 8.09 3hsfA23 GLN 59 HA -0.36 0.03 0.40 -0.75 4.36 3.68 3hsfA23 GLN 59 HB2 -0.44 0.09 0.12 -0.04 2.15 1.88 3hsfA23 GLN 59 HB3 -1.61 -0.07 0.01 -0.04 2.02 0.32 3hsfA23 GLN 59 HG2 -0.29 0.32 0.16 -0.04 2.40 2.54 3hsfA23 GLN 59 HG3 -0.61 -0.05 0.01 -0.04 2.39 1.70 3hsfA23 GLN 59 HE21 -0.20 0.04 -0.00 -0.04 6.97 6.76 3hsfA23 GLN 59 HE22 -0.20 0.00 -0.03 -0.04 7.69 7.42 3hsfA23 LEU 60 H -0.33 0.46 -0.19 -0.55 8.37 7.77 3hsfA23 LEU 60 HA 0.12 -0.01 0.38 -0.75 4.35 4.08 3hsfA23 LEU 60 HB2 -0.42 0.14 0.11 -0.04 1.64 1.43 3hsfA23 LEU 60 HB3 -0.30 -0.05 0.00 -0.04 1.64 1.26 3hsfA23 LEU 60 HG -0.77 0.09 0.03 -0.04 1.64 0.95 3hsfA23 LEU 60 HD13 -1.53 -0.02 -0.12 -0.04 0.93 -0.78 3hsfA23 LEU 60 HD23 -1.08 -0.01 -0.07 -0.04 0.89 -0.32 3hsfA23 ASN 61 H -0.13 0.44 -0.23 -0.55 8.53 8.06 3hsfA23 ASN 61 HA -0.03 0.07 0.56 -0.75 4.76 4.60 3hsfA23 ASN 61 HB2 -0.10 0.12 0.19 -0.04 2.88 3.06 3hsfA23 ASN 61 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.69 3hsfA23 ASN 61 HD21 -0.08 -0.09 -0.02 -0.04 7.03 6.80 3hsfA23 ASN 61 HD22 -0.05 -0.09 0.06 -0.04 7.74 7.62 3hsfA23 MET 62 H -0.10 0.29 -0.43 -0.55 8.47 7.69 3hsfA23 MET 62 HA -0.12 0.11 0.65 -0.75 4.52 4.40 3hsfA23 MET 62 HB2 -0.24 0.15 0.14 -0.04 2.15 2.16 3hsfA23 MET 62 HB3 -0.46 -0.04 -0.02 -0.04 2.03 1.47 3hsfA23 MET 62 HG2 -0.22 -0.04 0.03 -0.04 2.63 2.35 3hsfA23 MET 62 HG3 -0.15 0.03 0.07 -0.04 2.56 2.47 3hsfA23 MET 62 HE3 -0.10 -0.01 -0.06 -0.04 2.10 1.88 3hsfA23 TYR 63 H 0.11 0.29 -0.11 -0.55 8.29 8.03 3hsfA23 TYR 63 HA 0.05 0.11 0.68 -0.75 4.56 4.65 3hsfA23 TYR 63 HB2 0.29 0.02 0.12 -0.04 3.06 3.46 3hsfA23 TYR 63 HB3 0.19 -0.02 -0.05 -0.04 2.98 3.06 3hsfA23 TYR 63 HD2 0.07 0.12 -0.03 -0.04 7.15 7.27 3hsfA23 TYR 63 HE2 -0.24 -0.02 -0.02 -0.04 6.85 6.52 3hsfA23 GLY 64 H 0.30 0.30 0.05 -0.55 8.43 8.53 3hsfA23 GLY 64 HA2 0.07 0.06 0.19 -0.51 4.01 3.81 3hsfA23 GLY 64 HA3 0.02 0.10 0.66 -0.51 4.01 4.28 3hsfA23 TRP 65 H 0.20 0.37 0.21 -0.55 7.97 8.20 3hsfA23 TRP 65 HA 0.11 0.16 0.97 -0.75 4.62 5.11 3hsfA23 TRP 65 HB2 -0.07 0.07 0.04 -0.04 3.23 3.24 3hsfA23 TRP 65 HB3 -0.03 -0.06 -0.12 -0.04 3.23 2.98 3hsfA23 TRP 65 HD1 0.08 -0.01 -0.04 -0.04 7.22 7.21 3hsfA23 TRP 65 HE1 -0.07 -0.01 -0.11 -0.04 10.20 9.96 3hsfA23 TRP 65 HE3 0.15 0.01 -0.45 -0.04 7.59 7.25 3hsfA23 TRP 65 HZ2 -0.12 0.00 -0.09 -0.04 7.44 7.19 3hsfA23 TRP 65 HZ3 0.16 0.10 -0.28 -0.04 7.13 7.06 3hsfA23 TRP 65 HH2 0.09 -0.01 -0.09 -0.04 7.19 7.14 3hsfA23 HIS 66 H 0.32 0.43 0.21 -0.55 8.41 8.83 3hsfA23 HIS 66 HA 0.11 0.11 0.89 -0.75 4.63 4.98 3hsfA23 HIS 66 HB2 0.06 0.01 0.21 -0.04 3.26 3.50 3hsfA23 HIS 66 HB3 0.06 0.04 0.09 -0.04 3.20 3.35 3hsfA23 HIS 66 HD2 -0.01 -0.04 -0.31 -0.04 6.97 6.56 3hsfA23 HIS 66 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 3hsfA23 LYS 67 H 0.12 0.17 0.10 -0.55 8.42 8.26 3hsfA23 LYS 67 HA 0.33 0.04 0.61 -0.75 4.32 4.54 3hsfA23 LYS 67 HB2 0.28 -0.00 0.17 -0.04 1.87 2.27 3hsfA23 LYS 67 HB3 0.18 -0.03 0.09 -0.04 1.79 1.99 3hsfA23 LYS 67 HG2 0.06 0.02 0.06 -0.04 1.46 1.56 3hsfA23 LYS 67 HG3 0.10 -0.02 -0.27 -0.04 1.46 1.23 3hsfA23 LYS 67 HD2 0.20 -0.05 0.00 -0.04 1.69 1.80 3hsfA23 LYS 67 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.68 3hsfA23 LYS 67 HE2 0.06 -0.07 -0.35 -0.04 2.99 2.59 3hsfA23 LYS 67 HE3 0.07 0.11 -0.02 -0.04 2.99 3.11 3hsfA23 VAL 68 H 0.18 0.21 0.24 -0.55 8.24 8.31 3hsfA23 VAL 68 HA 0.07 0.07 0.66 -0.75 4.13 4.19 3hsfA23 VAL 68 HB 0.01 0.02 0.16 -0.04 2.12 2.27 3hsfA23 VAL 68 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 3hsfA23 VAL 68 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 3hsfA23 GLN 69 H 0.04 0.14 0.15 -0.55 8.47 8.26 3hsfA23 GLN 69 HA 0.01 0.11 0.46 -0.75 4.36 4.18 3hsfA23 GLN 69 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 3hsfA23 GLN 69 HB3 0.01 -0.10 0.12 -0.04 2.02 2.01 3hsfA23 GLN 69 HG2 0.01 0.03 0.02 -0.04 2.40 2.41 3hsfA23 GLN 69 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 3hsfA23 GLN 69 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 3hsfA23 GLN 69 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3hsfA23 ASP 70 H -0.00 0.00 0.04 -0.55 8.40 7.90 3hsfA23 ASP 70 HA -0.04 0.13 0.26 -0.75 4.63 4.22 3hsfA23 ASP 70 HB2 -0.03 0.24 -0.14 -0.04 2.71 2.74 3hsfA23 ASP 70 HB3 -0.02 -0.05 -0.03 -0.04 2.70 2.57 3hsfA23 VAL 71 H -0.01 0.05 0.03 -0.55 8.24 7.77 3hsfA23 VAL 71 HA -0.00 0.14 0.58 -0.75 4.13 4.10 3hsfA23 VAL 71 HB 0.01 0.01 0.23 -0.04 2.12 2.32 3hsfA23 VAL 71 HG13 0.00 0.01 -0.03 -0.04 0.97 0.92 3hsfA23 VAL 71 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 3hsfA23 LYS 72 H -0.01 0.53 0.14 -0.55 8.42 8.52 3hsfA23 LYS 72 HA -0.01 0.07 0.69 -0.75 4.32 4.31 3hsfA23 LYS 72 HB2 -0.03 0.04 -0.18 -0.04 1.87 1.66 3hsfA23 LYS 72 HB3 -0.02 -0.05 -0.15 -0.04 1.79 1.53 3hsfA23 LYS 72 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 3hsfA23 LYS 72 HG3 -0.02 0.06 -0.53 -0.04 1.46 0.93 3hsfA23 LYS 72 HD2 -0.05 -0.01 -0.15 -0.04 1.69 1.44 3hsfA23 LYS 72 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.60 3hsfA23 LYS 72 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 3hsfA23 LYS 72 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.84 3hsfA23 SER 73 H -0.01 0.10 0.08 -0.55 8.46 8.09 3hsfA23 SER 73 HA -0.01 0.15 0.55 -0.75 4.49 4.44 3hsfA23 SER 73 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.95 3hsfA23 SER 73 HB3 -0.00 0.01 0.00 -0.04 3.93 3.90 3hsfA23 GLY 74 H -0.01 0.07 -0.04 -0.55 8.43 7.91 3hsfA23 GLY 74 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 3hsfA23 GLY 74 HA3 -0.01 0.29 0.78 -0.51 4.01 4.56 3hsfA23 SER 75 H -0.00 0.27 -0.16 -0.55 8.46 8.02 3hsfA23 SER 75 HA -0.00 0.06 0.35 -0.75 4.49 4.14 3hsfA23 SER 75 HB2 -0.00 -0.06 -0.24 -0.04 3.95 3.60 3hsfA23 SER 75 HB3 -0.00 -0.10 0.41 -0.04 3.93 4.20 3hsfA23 MET 76 H -0.00 0.31 -0.14 -0.55 8.47 8.08 3hsfA23 MET 76 HA -0.00 0.11 0.39 -0.75 4.52 4.27 3hsfA23 MET 76 HB2 -0.00 0.01 -0.42 -0.04 2.15 1.70 3hsfA23 MET 76 HB3 -0.00 -0.06 0.00 -0.04 2.03 1.93 3hsfA23 MET 76 HG2 -0.00 -0.01 -0.02 -0.04 2.63 2.56 3hsfA23 MET 76 HG3 -0.00 0.07 0.14 -0.04 2.56 2.73 3hsfA23 MET 76 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 3hsfA23 LEU 77 H -0.00 0.06 0.13 -0.55 8.37 8.01 3hsfA23 LEU 77 HA -0.00 0.14 0.51 -0.75 4.35 4.25 3hsfA23 LEU 77 HB2 -0.00 -0.03 0.15 -0.04 1.64 1.72 3hsfA23 LEU 77 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 3hsfA23 LEU 77 HG -0.00 0.03 0.04 -0.04 1.64 1.67 3hsfA23 LEU 77 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 3hsfA23 LEU 77 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.71 3hsfA23 SER 78 H -0.01 -0.01 0.06 -0.55 8.46 7.97 3hsfA23 SER 78 HA -0.01 -0.05 0.40 -0.75 4.49 4.08 3hsfA23 SER 78 HB2 -0.01 -0.09 -0.40 -0.04 3.95 3.42 3hsfA23 SER 78 HB3 -0.01 0.18 0.17 -0.04 3.93 4.22 3hsfA23 ASN 79 H -0.01 0.04 0.11 -0.55 8.53 8.12 3hsfA23 ASN 79 HA -0.01 0.13 0.64 -0.75 4.76 4.77 3hsfA23 ASN 79 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.83 3hsfA23 ASN 79 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 3hsfA23 ASN 79 HD21 -0.00 0.03 -0.19 -0.04 7.03 6.83 3hsfA23 ASN 79 HD22 0.01 0.09 -0.06 -0.04 7.74 7.74 3hsfA23 ASN 80 H -0.02 0.08 0.13 -0.55 8.53 8.17 3hsfA23 ASN 80 HA -0.07 0.10 0.34 -0.75 4.76 4.38 3hsfA23 ASN 80 HB2 -0.05 0.08 -0.63 -0.04 2.88 2.24 3hsfA23 ASN 80 HB3 -0.08 -0.05 -0.15 -0.04 2.79 2.47 3hsfA23 ASN 80 HD21 -0.14 -0.04 -0.06 -0.04 7.03 6.75 3hsfA23 ASN 80 HD22 -0.16 0.01 -0.02 -0.04 7.74 7.52 3hsfA23 ASP 81 H -0.02 0.08 0.13 -0.55 8.40 8.05 3hsfA23 ASP 81 HA 0.01 -0.03 0.40 -0.75 4.63 4.26 3hsfA23 ASP 81 HB2 0.00 0.02 0.19 -0.04 2.71 2.89 3hsfA23 ASP 81 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 3hsfA23 SER 82 H 0.10 0.06 0.24 -0.55 8.46 8.31 3hsfA23 SER 82 HA 0.28 -0.13 0.38 -0.75 4.49 4.26 3hsfA23 SER 82 HB2 0.08 0.27 0.29 -0.04 3.95 4.55 3hsfA23 SER 82 HB3 0.12 -0.11 0.22 -0.04 3.93 4.12 3hsfA23 ARG 83 H 0.07 0.11 -0.04 -0.55 8.46 8.04 3hsfA23 ARG 83 HA 0.12 0.28 0.72 -0.75 4.34 4.71 3hsfA23 ARG 83 HB2 -0.01 0.01 -0.37 -0.04 1.90 1.49 3hsfA23 ARG 83 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 3hsfA23 ARG 83 HG2 0.05 0.10 0.12 -0.04 1.67 1.90 3hsfA23 ARG 83 HG3 0.03 0.03 -0.17 -0.04 1.67 1.52 3hsfA23 ARG 83 HD2 0.01 -0.08 -0.12 -0.04 3.22 2.99 3hsfA23 ARG 83 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.04 3hsfA23 TRP 84 H 0.35 0.26 0.17 -0.55 7.97 8.21 3hsfA23 TRP 84 HA -0.03 0.23 0.88 -0.75 4.62 4.95 3hsfA23 TRP 84 HB2 -0.17 -0.04 0.06 -0.04 3.23 3.03 3hsfA23 TRP 84 HB3 0.02 -0.01 0.06 -0.04 3.23 3.26 3hsfA23 TRP 84 HD1 -0.01 -0.01 -0.13 -0.04 7.22 7.02 3hsfA23 TRP 84 HE1 0.00 -0.06 -0.00 -0.04 10.20 10.10 3hsfA23 TRP 84 HE3 0.32 -0.00 0.01 -0.04 7.59 7.88 3hsfA23 TRP 84 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.37 3hsfA23 TRP 84 HZ3 0.08 0.02 0.01 -0.04 7.13 7.19 3hsfA23 TRP 84 HH2 0.02 0.01 -0.00 -0.04 7.19 7.17 3hsfA23 GLU 85 H 0.09 0.18 0.16 -0.55 8.60 8.49 3hsfA23 GLU 85 HA -0.28 0.31 0.78 -0.75 4.29 4.35 3hsfA23 GLU 85 HB2 -0.01 -0.03 -0.13 -0.04 2.09 1.89 3hsfA23 GLU 85 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.89 3hsfA23 GLU 85 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 3hsfA23 GLU 85 HG3 -0.06 0.17 0.11 -0.04 2.34 2.52 3hsfA23 PHE 86 H -0.23 0.38 0.20 -0.55 8.34 8.14 3hsfA23 PHE 86 HA 0.22 0.15 0.93 -0.75 4.62 5.16 3hsfA23 PHE 86 HB2 -0.04 -0.05 0.08 -0.04 3.15 3.10 3hsfA23 PHE 86 HB3 0.10 0.05 -0.06 -0.04 3.06 3.10 3hsfA23 PHE 86 HD2 -0.01 0.10 -0.24 -0.04 7.28 7.08 3hsfA23 PHE 86 HE2 0.26 0.01 -0.10 -0.04 7.38 7.51 3hsfA23 PHE 86 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.16 3hsfA23 GLU 87 H 0.43 0.36 0.08 -0.55 8.60 8.93 3hsfA23 GLU 87 HA 0.31 0.13 1.01 -0.75 4.29 4.99 3hsfA23 GLU 87 HB2 0.16 -0.05 -0.04 -0.04 2.09 2.12 3hsfA23 GLU 87 HB3 0.16 0.10 0.09 -0.04 1.99 2.30 3hsfA23 GLU 87 HG2 0.04 0.06 -0.16 -0.04 2.34 2.24 3hsfA23 GLU 87 HG3 0.09 0.06 0.11 -0.04 2.34 2.57 3hsfA23 ASN 88 H -0.00 0.25 0.23 -0.55 8.53 8.46 3hsfA23 ASN 88 HA -0.56 0.15 0.99 -0.75 4.76 4.58 3hsfA23 ASN 88 HB2 -1.28 -0.05 0.06 -0.04 2.88 1.57 3hsfA23 ASN 88 HB3 -0.48 0.02 0.09 -0.04 2.79 2.38 3hsfA23 ASN 88 HD21 -0.42 -0.02 -0.02 -0.04 7.03 6.53 3hsfA23 ASN 88 HD22 -0.61 0.03 -0.04 -0.04 7.74 7.08 3hsfA23 GLU 89 H -0.21 0.24 0.10 -0.55 8.60 8.18 3hsfA23 GLU 89 HA -0.11 0.23 0.88 -0.75 4.29 4.55 3hsfA23 GLU 89 HB2 -0.20 -0.01 0.14 -0.04 2.09 1.99 3hsfA23 GLU 89 HB3 -0.11 0.01 0.14 -0.04 1.99 1.99 3hsfA23 GLU 89 HG2 -0.07 -0.11 -0.73 -0.04 2.34 1.39 3hsfA23 GLU 89 HG3 -0.11 -0.00 -0.09 -0.04 2.34 2.10 3hsfA23 ARG 90 H -0.15 0.15 -0.12 -0.55 8.46 7.79 3hsfA23 ARG 90 HA -0.03 0.16 0.82 -0.75 4.34 4.53 3hsfA23 ARG 90 HB2 -0.11 -0.03 0.08 -0.04 1.90 1.81 3hsfA23 ARG 90 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.71 3hsfA23 ARG 90 HG2 -0.06 0.04 -0.05 -0.04 1.67 1.56 3hsfA23 ARG 90 HG3 -0.18 0.03 0.00 -0.04 1.67 1.49 3hsfA23 ARG 90 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 3hsfA23 ARG 90 HD3 0.01 0.11 0.04 -0.04 3.22 3.34 3hsfA23 HIS 91 H 0.06 0.18 0.01 -0.55 8.41 8.11 3hsfA23 HIS 91 HA -0.03 0.12 0.62 -0.75 4.63 4.60 3hsfA23 HIS 91 HB2 -0.04 0.07 -0.29 -0.04 3.26 2.96 3hsfA23 HIS 91 HB3 -0.03 -0.02 0.11 -0.04 3.20 3.22 3hsfA23 HIS 91 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3hsfA23 HIS 91 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 3hsfA23 ALA 92 H 0.12 0.24 -0.03 -0.55 8.40 8.19 3hsfA23 ALA 92 HA 0.04 0.24 0.67 -0.75 4.34 4.53 3hsfA23 ALA 92 HB3 0.04 0.02 0.00 -0.04 1.41 1.43