============================================================================= 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 -4.450 8.352 -1.174 -99.200 -91.000 TRP 10 1.040 -5.806 7.458 -11.580 -99.200 -91.000 TRP6 10 1.020 -5.720 5.582 -10.082 -99.200 -91.000 PHE 21 1.000 12.507 0.921 -7.403 -99.200 -91.000 HIS 23 0.900 4.941 -3.293 -12.108 -99.200 -91.000 TRP 24 1.040 -0.727 2.145 -13.679 -99.200 -91.000 TRP6 24 1.020 -2.983 2.877 -14.021 -99.200 -91.000 PHE 39 1.000 6.344 2.766 -3.551 -99.200 -91.000 TYR 47 0.840 5.415 11.037 -5.550 -99.200 -91.000 PHE 48 1.000 1.434 9.937 -0.495 -99.200 -91.000 HIS 50 0.900 8.879 11.263 8.485 -99.200 -91.000 PHE 53 1.000 4.037 -0.592 6.248 -99.200 -91.000 PHE 56 1.000 -0.451 3.727 -1.321 -99.200 -91.000 TYR 63 0.840 -10.867 7.909 -0.755 -99.200 -91.000 TRP 65 1.040 -8.382 1.543 -4.974 -99.200 -91.000 TRP6 65 1.020 -8.049 0.581 -7.143 -99.200 -91.000 HIS 66 0.900 -11.060 -4.130 0.291 -99.200 -91.000 TRP 84 1.040 1.734 -5.286 -0.931 -99.200 -91.000 TRP6 84 1.020 1.023 -4.488 1.214 -99.200 -91.000 PHE 86 1.000 -1.853 -2.079 -2.967 -99.200 -91.000 HIS 91 0.900 -14.744 -12.882 -7.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA16 ALA 1 HA -0.01 -0.04 0.14 -0.75 4.34 3.67 3hsfA16 ALA 1 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3hsfA16 ARG 2 H -0.03 0.21 0.10 -0.55 8.46 8.18 3hsfA16 ARG 2 HA -0.12 0.20 0.89 -0.75 4.34 4.55 3hsfA16 ARG 2 HB2 -0.05 -0.02 0.03 -0.04 1.90 1.82 3hsfA16 ARG 2 HB3 -0.09 -0.02 -0.05 -0.04 1.80 1.59 3hsfA16 ARG 2 HG2 -0.11 -0.02 0.02 -0.04 1.67 1.53 3hsfA16 ARG 2 HG3 -0.06 0.13 -0.43 -0.04 1.67 1.28 3hsfA16 ARG 2 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 3hsfA16 ARG 2 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.03 3hsfA16 PRO 3 HA -0.04 0.26 0.80 -0.51 4.44 4.95 3hsfA16 PRO 3 HB2 -0.06 -0.20 0.08 -0.04 2.28 2.06 3hsfA16 PRO 3 HB3 -0.04 0.16 0.06 -0.04 2.02 2.16 3hsfA16 PRO 3 HG2 -0.78 -0.17 0.10 -0.04 2.03 1.14 3hsfA16 PRO 3 HG3 -1.05 0.19 0.03 -0.04 2.03 1.16 3hsfA16 PRO 3 HD2 -0.32 0.06 0.25 -0.04 3.68 3.62 3hsfA16 PRO 3 HD3 -0.25 0.30 0.09 -0.04 3.65 3.74 3hsfA16 ALA 4 H 0.03 0.24 0.17 -0.55 8.40 8.29 3hsfA16 ALA 4 HA -0.01 0.12 0.39 -0.75 4.34 4.09 3hsfA16 ALA 4 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 3hsfA16 PHE 5 H 0.12 0.04 -0.44 -0.55 8.34 7.52 3hsfA16 PHE 5 HA 0.08 0.15 0.49 -0.75 4.62 4.59 3hsfA16 PHE 5 HB2 0.12 0.02 0.03 -0.04 3.15 3.29 3hsfA16 PHE 5 HB3 0.01 0.03 0.01 -0.04 3.06 3.07 3hsfA16 PHE 5 HD2 0.15 0.03 -0.15 -0.04 7.28 7.27 3hsfA16 PHE 5 HE2 -0.13 0.02 -0.14 -0.04 7.38 7.09 3hsfA16 PHE 5 HZ 0.16 0.01 -0.03 -0.04 7.32 7.42 3hsfA16 VAL 6 H -0.17 0.15 -0.11 -0.55 8.24 7.56 3hsfA16 VAL 6 HA -0.49 0.07 0.42 -0.75 4.13 3.38 3hsfA16 VAL 6 HB -0.34 0.11 0.10 -0.04 2.12 1.95 3hsfA16 VAL 6 HG13 -0.63 0.01 0.01 -0.04 0.97 0.31 3hsfA16 VAL 6 HG23 -0.41 -0.01 0.04 -0.04 0.95 0.53 3hsfA16 ASN 7 H -0.18 0.27 -0.38 -0.55 8.53 7.69 3hsfA16 ASN 7 HA -0.17 0.10 0.48 -0.75 4.76 4.42 3hsfA16 ASN 7 HB2 -0.06 0.00 0.06 -0.04 2.88 2.84 3hsfA16 ASN 7 HB3 -0.03 0.00 -0.03 -0.04 2.79 2.69 3hsfA16 ASN 7 HD21 -0.16 0.08 -0.04 -0.04 7.03 6.87 3hsfA16 ASN 7 HD22 -0.11 -0.00 -0.11 -0.04 7.74 7.47 3hsfA16 LYS 8 H -0.12 0.29 -0.35 -0.55 8.42 7.69 3hsfA16 LYS 8 HA 0.01 0.12 0.65 -0.75 4.32 4.34 3hsfA16 LYS 8 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 3hsfA16 LYS 8 HB3 0.02 0.08 0.12 -0.04 1.79 1.96 3hsfA16 LYS 8 HG2 -0.18 0.14 0.21 -0.04 1.46 1.58 3hsfA16 LYS 8 HG3 -0.02 -0.06 -0.22 -0.04 1.46 1.12 3hsfA16 LYS 8 HD2 0.21 0.03 -0.16 -0.04 1.69 1.73 3hsfA16 LYS 8 HD3 0.53 -0.07 -0.05 -0.04 1.68 2.05 3hsfA16 LYS 8 HE2 0.08 0.01 -0.01 -0.04 2.99 3.03 3hsfA16 LYS 8 HE3 0.22 -0.03 -0.05 -0.04 2.99 3.10 3hsfA16 LEU 9 H -0.24 0.29 -0.39 -0.55 8.37 7.49 3hsfA16 LEU 9 HA -0.07 0.06 0.56 -0.75 4.35 4.15 3hsfA16 LEU 9 HB2 -0.64 0.08 0.05 -0.04 1.64 1.09 3hsfA16 LEU 9 HB3 -0.37 0.08 0.08 -0.04 1.64 1.40 3hsfA16 LEU 9 HG 0.28 -0.02 -0.20 -0.04 1.64 1.67 3hsfA16 LEU 9 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 3hsfA16 LEU 9 HD23 -0.29 -0.00 -0.09 -0.04 0.89 0.47 3hsfA16 TRP 10 H 0.19 0.31 -0.25 -0.55 7.97 7.67 3hsfA16 TRP 10 HA 0.13 0.06 0.36 -0.75 4.62 4.42 3hsfA16 TRP 10 HB2 0.04 0.12 0.07 -0.04 3.23 3.42 3hsfA16 TRP 10 HB3 0.11 -0.01 0.03 -0.04 3.23 3.33 3hsfA16 TRP 10 HD1 0.12 -0.01 0.01 -0.04 7.22 7.30 3hsfA16 TRP 10 HE1 0.18 -0.01 0.01 -0.04 10.20 10.34 3hsfA16 TRP 10 HE3 -0.08 -0.11 -0.73 -0.04 7.59 6.63 3hsfA16 TRP 10 HZ2 0.22 0.00 0.00 -0.04 7.44 7.62 3hsfA16 TRP 10 HZ3 -0.46 -0.02 -0.13 -0.04 7.13 6.48 3hsfA16 TRP 10 HH2 -0.05 -0.03 -0.03 -0.04 7.19 7.04 3hsfA16 SER 11 H 0.17 0.10 -0.88 -0.55 8.46 7.31 3hsfA16 SER 11 HA 0.13 0.15 0.75 -0.75 4.49 4.76 3hsfA16 SER 11 HB2 0.09 0.06 0.03 -0.04 3.95 4.09 3hsfA16 SER 11 HB3 0.10 0.02 -0.09 -0.04 3.93 3.92 3hsfA16 MET 12 H -0.03 0.24 -0.06 -0.55 8.47 8.06 3hsfA16 MET 12 HA -0.33 0.08 0.42 -0.75 4.52 3.94 3hsfA16 MET 12 HB2 -0.89 -0.01 -0.04 -0.04 2.15 1.18 3hsfA16 MET 12 HB3 -0.95 0.03 0.05 -0.04 2.03 1.12 3hsfA16 MET 12 HG2 -0.10 -0.00 0.02 -0.04 2.63 2.51 3hsfA16 MET 12 HG3 -0.06 -0.01 0.19 -0.04 2.56 2.63 3hsfA16 MET 12 HE3 -0.06 -0.02 -0.14 -0.04 2.10 1.84 3hsfA16 VAL 13 H 0.06 0.34 -0.18 -0.55 8.24 7.92 3hsfA16 VAL 13 HA 0.05 0.01 0.24 -0.75 4.13 3.68 3hsfA16 VAL 13 HB 0.14 -0.01 -0.08 -0.04 2.12 2.13 3hsfA16 VAL 13 HG13 -0.30 -0.02 -0.23 -0.04 0.97 0.38 3hsfA16 VAL 13 HG23 0.01 -0.05 -0.03 -0.04 0.95 0.84 3hsfA16 ASN 14 H 0.17 0.00 -0.74 -0.55 8.53 7.42 3hsfA16 ASN 14 HA 0.17 0.13 0.54 -0.75 4.76 4.85 3hsfA16 ASN 14 HB2 0.07 0.05 0.12 -0.04 2.88 3.08 3hsfA16 ASN 14 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 3hsfA16 ASN 14 HD21 -0.31 0.01 -0.02 -0.04 7.03 6.67 3hsfA16 ASN 14 HD22 -1.00 -0.04 -0.05 -0.04 7.74 6.61 3hsfA16 ASP 15 H 0.06 0.06 0.06 -0.55 8.40 8.04 3hsfA16 ASP 15 HA 0.08 -0.03 0.40 -0.75 4.63 4.32 3hsfA16 ASP 15 HB2 0.12 0.21 -0.25 -0.04 2.71 2.75 3hsfA16 ASP 15 HB3 0.14 -0.06 0.03 -0.04 2.70 2.77 3hsfA16 LYS 16 H 0.07 0.09 0.20 -0.55 8.42 8.22 3hsfA16 LYS 16 HA 0.03 0.24 0.73 -0.75 4.32 4.56 3hsfA16 LYS 16 HB2 0.03 -0.04 0.17 -0.04 1.87 1.99 3hsfA16 LYS 16 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 3hsfA16 LYS 16 HG2 0.01 0.01 -0.05 -0.04 1.46 1.38 3hsfA16 LYS 16 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3hsfA16 LYS 16 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3hsfA16 LYS 16 HD3 0.00 0.02 0.12 -0.04 1.68 1.78 3hsfA16 LYS 16 HE2 -0.01 0.02 0.00 -0.04 2.99 2.95 3hsfA16 LYS 16 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3hsfA16 SER 17 H 0.08 0.04 0.15 -0.55 8.46 8.18 3hsfA16 SER 17 HA 0.08 0.12 0.52 -0.75 4.49 4.45 3hsfA16 SER 17 HB2 0.12 0.05 0.11 -0.04 3.95 4.18 3hsfA16 SER 17 HB3 0.07 -0.03 0.15 -0.04 3.93 4.08 3hsfA16 ASN 18 H 0.15 0.02 -0.26 -0.55 8.53 7.90 3hsfA16 ASN 18 HA 0.40 0.02 0.64 -0.75 4.76 5.07 3hsfA16 ASN 18 HB2 0.19 0.45 -0.07 -0.04 2.88 3.41 3hsfA16 ASN 18 HB3 0.33 -0.10 0.09 -0.04 2.79 3.06 3hsfA16 ASN 18 HD21 0.22 0.04 -0.02 -0.04 7.03 7.24 3hsfA16 ASN 18 HD22 0.24 0.02 -0.24 -0.04 7.74 7.71 3hsfA16 GLU 19 H 0.11 -0.03 -0.53 -0.55 8.60 7.60 3hsfA16 GLU 19 HA 0.14 0.29 0.42 -0.75 4.29 4.38 3hsfA16 GLU 19 HB2 0.05 0.12 0.21 -0.04 2.09 2.42 3hsfA16 GLU 19 HB3 0.01 -0.09 -0.05 -0.04 1.99 1.82 3hsfA16 GLU 19 HG2 0.05 -0.07 0.04 -0.04 2.34 2.31 3hsfA16 GLU 19 HG3 0.07 0.09 0.09 -0.04 2.34 2.55 3hsfA16 LYS 20 H -0.03 0.13 -0.48 -0.55 8.42 7.48 3hsfA16 LYS 20 HA -0.17 0.04 0.35 -0.75 4.32 3.79 3hsfA16 LYS 20 HB2 -0.22 0.02 0.05 -0.04 1.87 1.68 3hsfA16 LYS 20 HB3 -0.80 -0.01 -0.07 -0.04 1.79 0.87 3hsfA16 LYS 20 HG2 -0.41 -0.05 -0.02 -0.04 1.46 0.94 3hsfA16 LYS 20 HG3 -0.22 0.02 0.06 -0.04 1.46 1.29 3hsfA16 LYS 20 HD2 -0.13 0.02 0.01 -0.04 1.69 1.54 3hsfA16 LYS 20 HD3 -0.18 -0.04 -0.00 -0.04 1.68 1.42 3hsfA16 LYS 20 HE2 -0.11 -0.03 0.00 -0.04 2.99 2.82 3hsfA16 LYS 20 HE3 -0.11 0.03 0.00 -0.04 2.99 2.87 3hsfA16 PHE 21 H 0.06 0.16 -0.44 -0.55 8.34 7.56 3hsfA16 PHE 21 HA 0.12 0.05 0.73 -0.75 4.62 4.76 3hsfA16 PHE 21 HB2 0.30 0.01 0.20 -0.04 3.15 3.62 3hsfA16 PHE 21 HB3 0.26 -0.11 0.02 -0.04 3.06 3.19 3hsfA16 PHE 21 HD2 0.13 0.06 0.02 -0.04 7.28 7.45 3hsfA16 PHE 21 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 3hsfA16 PHE 21 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 3hsfA16 ILE 22 H 0.43 0.13 0.17 -0.55 8.25 8.43 3hsfA16 ILE 22 HA 0.10 0.11 0.76 -0.75 4.18 4.40 3hsfA16 ILE 22 HB -0.30 -0.20 0.04 -0.04 1.89 1.39 3hsfA16 ILE 22 HG12 -0.03 0.11 -0.22 -0.04 1.49 1.31 3hsfA16 ILE 22 HG13 -0.13 0.02 -0.03 -0.04 1.21 1.02 3hsfA16 ILE 22 HG23 0.28 0.10 0.07 -0.04 0.93 1.33 3hsfA16 ILE 22 HD13 -0.18 -0.04 -0.13 -0.04 0.88 0.49 3hsfA16 HIS 23 H -0.05 0.28 0.31 -0.55 8.41 8.41 3hsfA16 HIS 23 HA 0.21 0.21 0.77 -0.75 4.63 5.06 3hsfA16 HIS 23 HB2 0.11 -0.10 0.11 -0.04 3.26 3.35 3hsfA16 HIS 23 HB3 0.08 0.33 -0.15 -0.04 3.20 3.41 3hsfA16 HIS 23 HD2 0.07 0.19 -0.04 -0.04 6.97 7.14 3hsfA16 HIS 23 HE1 0.05 -0.13 -0.03 -0.04 7.75 7.59 3hsfA16 TRP 24 H 0.53 0.12 0.09 -0.55 7.97 8.16 3hsfA16 TRP 24 HA -0.15 0.10 0.51 -0.75 4.62 4.33 3hsfA16 TRP 24 HB2 -0.05 0.01 -0.06 -0.04 3.23 3.09 3hsfA16 TRP 24 HB3 -0.09 -0.05 -0.10 -0.04 3.23 2.94 3hsfA16 TRP 24 HD1 -0.09 0.02 -0.13 -0.04 7.22 6.98 3hsfA16 TRP 24 HE1 -0.21 -0.01 -0.32 -0.04 10.20 9.62 3hsfA16 TRP 24 HE3 -0.15 -0.06 -0.26 -0.04 7.59 7.08 3hsfA16 TRP 24 HZ2 -0.88 0.01 -0.05 -0.04 7.44 6.48 3hsfA16 TRP 24 HZ3 -0.25 0.23 0.01 -0.04 7.13 7.08 3hsfA16 TRP 24 HH2 -1.09 -0.01 -0.01 -0.04 7.19 6.05 3hsfA16 SER 25 H 0.04 0.53 0.27 -0.55 8.46 8.75 3hsfA16 SER 25 HA 0.02 0.04 0.41 -0.75 4.49 4.21 3hsfA16 SER 25 HB2 0.05 0.16 0.30 -0.04 3.95 4.41 3hsfA16 SER 25 HB3 0.06 -0.06 0.07 -0.04 3.93 3.95 3hsfA16 THR 26 H 0.13 0.00 0.02 -0.55 8.28 7.88 3hsfA16 THR 26 HA 0.09 0.18 0.50 -0.75 4.39 4.40 3hsfA16 THR 26 HB 0.06 -0.06 -0.00 -0.04 4.32 4.27 3hsfA16 THR 26 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.21 3hsfA16 SER 27 H 0.10 0.13 0.17 -0.55 8.46 8.31 3hsfA16 SER 27 HA 0.07 0.13 0.57 -0.75 4.49 4.51 3hsfA16 SER 27 HB2 0.03 0.13 -0.21 -0.04 3.95 3.87 3hsfA16 SER 27 HB3 0.05 -0.04 -0.01 -0.04 3.93 3.89 3hsfA16 GLY 28 H 0.13 0.21 0.05 -0.55 8.43 8.28 3hsfA16 GLY 28 HA2 0.14 0.03 0.39 -0.51 4.01 4.06 3hsfA16 GLY 28 HA3 0.12 0.14 0.85 -0.51 4.01 4.61 3hsfA16 GLU 29 H 0.14 0.24 -0.11 -0.55 8.60 8.32 3hsfA16 GLU 29 HA -0.19 0.12 0.36 -0.75 4.29 3.83 3hsfA16 GLU 29 HB2 0.18 -0.03 0.17 -0.04 2.09 2.36 3hsfA16 GLU 29 HB3 0.19 0.21 0.03 -0.04 1.99 2.38 3hsfA16 GLU 29 HG2 0.17 -0.05 -0.27 -0.04 2.34 2.15 3hsfA16 GLU 29 HG3 0.21 -0.04 0.10 -0.04 2.34 2.56 3hsfA16 SER 30 H 0.16 0.12 0.14 -0.55 8.46 8.34 3hsfA16 SER 30 HA 0.07 0.28 0.41 -0.75 4.49 4.49 3hsfA16 SER 30 HB2 0.07 -0.06 -0.09 -0.04 3.95 3.82 3hsfA16 SER 30 HB3 0.01 0.09 0.24 -0.04 3.93 4.22 3hsfA16 ILE 31 H -0.15 0.31 0.16 -0.55 8.25 8.02 3hsfA16 ILE 31 HA -0.36 0.26 0.70 -0.75 4.18 4.02 3hsfA16 ILE 31 HB -0.13 -0.07 0.01 -0.04 1.89 1.66 3hsfA16 ILE 31 HG12 -0.79 0.08 -0.18 -0.04 1.49 0.56 3hsfA16 ILE 31 HG13 -0.68 -0.13 -0.12 -0.04 1.21 0.24 3hsfA16 ILE 31 HG23 -0.22 0.04 -0.16 -0.04 0.93 0.55 3hsfA16 ILE 31 HD13 -0.65 -0.00 -0.08 -0.04 0.88 0.11 3hsfA16 VAL 32 H -0.28 0.60 0.26 -0.55 8.24 8.26 3hsfA16 VAL 32 HA -0.09 0.04 1.00 -0.75 4.13 4.33 3hsfA16 VAL 32 HB -0.47 0.14 0.04 -0.04 2.12 1.79 3hsfA16 VAL 32 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3hsfA16 VAL 32 HG23 -0.11 -0.01 -0.26 -0.04 0.95 0.54 3hsfA16 VAL 33 H 0.06 0.44 0.21 -0.55 8.24 8.40 3hsfA16 VAL 33 HA 0.07 0.29 0.89 -0.75 4.13 4.63 3hsfA16 VAL 33 HB 0.45 -0.04 0.15 -0.04 2.12 2.64 3hsfA16 VAL 33 HG13 0.12 -0.04 -0.19 -0.04 0.97 0.82 3hsfA16 VAL 33 HG23 0.11 -0.01 -0.33 -0.04 0.95 0.68 3hsfA16 PRO 34 HA 0.10 0.10 0.58 -0.51 4.44 4.71 3hsfA16 PRO 34 HB2 0.11 0.01 0.03 -0.04 2.28 2.38 3hsfA16 PRO 34 HB3 0.14 0.01 0.08 -0.04 2.02 2.21 3hsfA16 PRO 34 HG2 0.18 0.06 0.14 -0.04 2.03 2.37 3hsfA16 PRO 34 HG3 0.27 0.10 0.08 -0.04 2.03 2.43 3hsfA16 PRO 34 HD2 0.22 0.15 0.17 -0.04 3.68 4.18 3hsfA16 PRO 34 HD3 0.28 0.21 -0.06 -0.04 3.65 4.04 3hsfA16 ASN 35 H 0.18 0.22 -0.19 -0.55 8.53 8.20 3hsfA16 ASN 35 HA 0.08 0.23 0.80 -0.75 4.76 5.12 3hsfA16 ASN 35 HB2 0.36 0.12 0.08 -0.04 2.88 3.40 3hsfA16 ASN 35 HB3 0.20 -0.23 0.17 -0.04 2.79 2.89 3hsfA16 ASN 35 HD21 0.13 -0.06 -0.38 -0.04 7.03 6.68 3hsfA16 ASN 35 HD22 0.09 0.01 -0.06 -0.04 7.74 7.74 3hsfA16 ARG 36 H 0.05 0.36 -0.11 -0.55 8.46 8.21 3hsfA16 ARG 36 HA 0.19 0.08 0.36 -0.75 4.34 4.21 3hsfA16 ARG 36 HB2 0.11 0.07 0.02 -0.04 1.90 2.06 3hsfA16 ARG 36 HB3 -0.06 0.02 -0.00 -0.04 1.80 1.72 3hsfA16 ARG 36 HG2 0.14 -0.03 0.04 -0.04 1.67 1.78 3hsfA16 ARG 36 HG3 0.31 0.03 0.06 -0.04 1.67 2.02 3hsfA16 ARG 36 HD2 0.11 -0.05 0.00 -0.04 3.22 3.24 3hsfA16 ARG 36 HD3 0.33 0.04 -0.02 -0.04 3.22 3.54 3hsfA16 GLU 37 H 0.03 0.09 -0.49 -0.55 8.60 7.69 3hsfA16 GLU 37 HA 0.00 0.09 0.42 -0.75 4.29 4.05 3hsfA16 GLU 37 HB2 -0.01 0.05 0.07 -0.04 2.09 2.16 3hsfA16 GLU 37 HB3 0.01 -0.07 0.13 -0.04 1.99 2.02 3hsfA16 GLU 37 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.09 3hsfA16 GLU 37 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 3hsfA16 ARG 38 H -0.02 0.15 -0.01 -0.55 8.46 8.03 3hsfA16 ARG 38 HA -0.13 0.06 0.40 -0.75 4.34 3.91 3hsfA16 ARG 38 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 3hsfA16 ARG 38 HB3 -0.65 0.09 -0.01 -0.04 1.80 1.19 3hsfA16 ARG 38 HG2 -0.41 0.04 -0.01 -0.04 1.67 1.24 3hsfA16 ARG 38 HG3 -0.13 -0.03 0.10 -0.04 1.67 1.57 3hsfA16 ARG 38 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 3hsfA16 ARG 38 HD3 0.25 0.03 0.01 -0.04 3.22 3.47 3hsfA16 PHE 39 H -0.05 0.27 -0.47 -0.55 8.34 7.53 3hsfA16 PHE 39 HA -0.39 0.10 0.31 -0.75 4.62 3.89 3hsfA16 PHE 39 HB2 0.01 0.07 0.01 -0.04 3.15 3.20 3hsfA16 PHE 39 HB3 -0.00 -0.08 0.11 -0.04 3.06 3.04 3hsfA16 PHE 39 HD2 0.09 -0.02 -0.04 -0.04 7.28 7.28 3hsfA16 PHE 39 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.24 3hsfA16 PHE 39 HZ -0.19 0.03 -0.17 -0.04 7.32 6.94 3hsfA16 VAL 40 H 0.21 0.46 -0.07 -0.55 8.24 8.30 3hsfA16 VAL 40 HA -0.21 -0.09 0.39 -0.75 4.13 3.47 3hsfA16 VAL 40 HB 0.08 0.17 0.14 -0.04 2.12 2.47 3hsfA16 VAL 40 HG13 0.13 -0.05 0.08 -0.04 0.97 1.09 3hsfA16 VAL 40 HG23 0.33 0.00 0.13 -0.04 0.95 1.38 3hsfA16 GLN 41 H -0.10 0.26 -0.70 -0.55 8.47 7.38 3hsfA16 GLN 41 HA -0.04 0.00 0.46 -0.75 4.36 4.03 3hsfA16 GLN 41 HB2 -0.07 0.06 0.13 -0.04 2.15 2.23 3hsfA16 GLN 41 HB3 -0.11 0.07 0.15 -0.04 2.02 2.08 3hsfA16 GLN 41 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 3hsfA16 GLN 41 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 3hsfA16 GLN 41 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3hsfA16 GLN 41 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3hsfA16 GLU 42 H -0.20 0.52 0.05 -0.55 8.60 8.42 3hsfA16 GLU 42 HA -0.08 0.15 0.79 -0.75 4.29 4.40 3hsfA16 GLU 42 HB2 -0.09 0.06 0.14 -0.04 2.09 2.16 3hsfA16 GLU 42 HB3 -0.02 -0.03 0.21 -0.04 1.99 2.11 3hsfA16 GLU 42 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 3hsfA16 GLU 42 HG3 -0.06 -0.08 -0.13 -0.04 2.34 2.02 3hsfA16 VAL 43 H -0.23 0.10 -0.50 -0.55 8.24 7.06 3hsfA16 VAL 43 HA -0.04 0.13 0.65 -0.75 4.13 4.12 3hsfA16 VAL 43 HB -1.53 -0.04 -0.19 -0.04 2.12 0.33 3hsfA16 VAL 43 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.65 3hsfA16 VAL 43 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.53 3hsfA16 LEU 44 H -0.29 0.26 0.12 -0.55 8.37 7.92 3hsfA16 LEU 44 HA 0.05 0.03 0.47 -0.75 4.35 4.14 3hsfA16 LEU 44 HB2 -0.03 -0.09 0.27 -0.04 1.64 1.75 3hsfA16 LEU 44 HB3 0.02 0.16 0.21 -0.04 1.64 1.99 3hsfA16 LEU 44 HG 0.13 -0.01 0.02 -0.04 1.64 1.73 3hsfA16 LEU 44 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 3hsfA16 LEU 44 HD23 0.15 -0.08 0.05 -0.04 0.89 0.97 3hsfA16 PRO 45 HA -0.04 0.28 0.60 -0.51 4.44 4.77 3hsfA16 PRO 45 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.19 3hsfA16 PRO 45 HB3 -0.09 -0.07 0.13 -0.04 2.02 1.96 3hsfA16 PRO 45 HG2 -0.06 0.08 0.03 -0.04 2.03 2.04 3hsfA16 PRO 45 HG3 -0.04 0.04 0.15 -0.04 2.03 2.14 3hsfA16 PRO 45 HD2 -0.09 -0.14 -0.08 -0.04 3.68 3.32 3hsfA16 PRO 45 HD3 -0.04 0.30 0.30 -0.04 3.65 4.17 3hsfA16 LYS 46 H -0.05 0.08 -0.71 -0.55 8.42 7.20 3hsfA16 LYS 46 HA -0.21 0.08 0.35 -0.75 4.32 3.79 3hsfA16 LYS 46 HB2 0.01 0.08 -0.07 -0.04 1.87 1.85 3hsfA16 LYS 46 HB3 -0.31 -0.03 0.05 -0.04 1.79 1.46 3hsfA16 LYS 46 HG2 -0.08 -0.14 -0.39 -0.04 1.46 0.81 3hsfA16 LYS 46 HG3 -0.05 0.27 -0.19 -0.04 1.46 1.45 3hsfA16 LYS 46 HD2 -0.12 0.01 -0.18 -0.04 1.69 1.37 3hsfA16 LYS 46 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 3hsfA16 LYS 46 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.83 3hsfA16 LYS 46 HE3 -0.14 0.02 0.02 -0.04 2.99 2.84 3hsfA16 TYR 47 H -0.03 0.06 -0.75 -0.55 8.29 7.01 3hsfA16 TYR 47 HA -0.31 0.15 0.71 -0.75 4.56 4.36 3hsfA16 TYR 47 HB2 -0.52 0.02 0.01 -0.04 3.06 2.52 3hsfA16 TYR 47 HB3 -1.03 -0.05 -0.05 -0.04 2.98 1.80 3hsfA16 TYR 47 HD2 -0.19 0.10 -0.11 -0.04 7.15 6.91 3hsfA16 TYR 47 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 3hsfA16 PHE 48 H 0.06 0.34 0.12 -0.55 8.34 8.31 3hsfA16 PHE 48 HA 0.06 0.17 0.89 -0.75 4.62 4.98 3hsfA16 PHE 48 HB2 0.06 -0.08 0.06 -0.04 3.15 3.16 3hsfA16 PHE 48 HB3 0.09 0.02 -0.06 -0.04 3.06 3.06 3hsfA16 PHE 48 HD2 0.10 0.04 -0.01 -0.04 7.28 7.37 3hsfA16 PHE 48 HE2 0.07 0.00 -0.09 -0.04 7.38 7.32 3hsfA16 PHE 48 HZ -0.02 0.01 -0.11 -0.04 7.32 7.16 3hsfA16 LYS 49 H 0.09 0.18 0.03 -0.55 8.42 8.17 3hsfA16 LYS 49 HA -0.12 0.07 0.60 -0.75 4.32 4.11 3hsfA16 LYS 49 HB2 0.01 0.00 0.16 -0.04 1.87 2.01 3hsfA16 LYS 49 HB3 -0.11 0.00 0.03 -0.04 1.79 1.67 3hsfA16 LYS 49 HG2 -0.08 0.09 -0.11 -0.04 1.46 1.33 3hsfA16 LYS 49 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3hsfA16 LYS 49 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 3hsfA16 LYS 49 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 3hsfA16 LYS 49 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3hsfA16 LYS 49 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3hsfA16 HIS 50 H -0.17 0.19 0.16 -0.55 8.41 8.05 3hsfA16 HIS 50 HA 0.04 -0.07 0.34 -0.75 4.63 4.18 3hsfA16 HIS 50 HB2 0.03 0.24 -0.06 -0.04 3.26 3.43 3hsfA16 HIS 50 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 3hsfA16 HIS 50 HD2 0.02 0.03 -0.08 -0.04 6.97 6.90 3hsfA16 HIS 50 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 3hsfA16 SER 51 H 0.13 0.04 -0.07 -0.55 8.46 8.02 3hsfA16 SER 51 HA 0.06 0.26 0.77 -0.75 4.49 4.83 3hsfA16 SER 51 HB2 0.18 0.01 -0.22 -0.04 3.95 3.87 3hsfA16 SER 51 HB3 0.04 -0.04 -0.09 -0.04 3.93 3.81 3hsfA16 ASN 52 H 0.07 -0.04 0.02 -0.55 8.53 8.04 3hsfA16 ASN 52 HA -0.01 0.01 0.41 -0.75 4.76 4.41 3hsfA16 ASN 52 HB2 -0.08 0.20 -0.51 -0.04 2.88 2.45 3hsfA16 ASN 52 HB3 -0.28 -0.20 0.12 -0.04 2.79 2.39 3hsfA16 ASN 52 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 3hsfA16 ASN 52 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.75 3hsfA16 PHE 53 H 0.10 0.19 0.14 -0.55 8.34 8.23 3hsfA16 PHE 53 HA 0.25 0.09 0.34 -0.75 4.62 4.55 3hsfA16 PHE 53 HB2 0.43 0.05 0.04 -0.04 3.15 3.63 3hsfA16 PHE 53 HB3 0.26 0.04 0.13 -0.04 3.06 3.46 3hsfA16 PHE 53 HD2 0.24 0.03 -0.11 -0.04 7.28 7.39 3hsfA16 PHE 53 HE2 0.10 0.05 0.00 -0.04 7.38 7.49 3hsfA16 PHE 53 HZ 0.05 0.06 0.00 -0.04 7.32 7.40 3hsfA16 ALA 54 H -1.09 0.04 -0.34 -0.55 8.40 6.46 3hsfA16 ALA 54 HA 0.15 0.06 0.37 -0.75 4.34 4.17 3hsfA16 ALA 54 HB3 -0.24 0.03 0.04 -0.04 1.41 1.20 3hsfA16 SER 55 H -0.12 0.27 -0.13 -0.55 8.46 7.94 3hsfA16 SER 55 HA -0.08 0.02 0.41 -0.75 4.49 4.08 3hsfA16 SER 55 HB2 -0.05 0.16 0.10 -0.04 3.95 4.11 3hsfA16 SER 55 HB3 -0.08 -0.08 0.09 -0.04 3.93 3.82 3hsfA16 PHE 56 H 0.12 0.32 -0.44 -0.55 8.34 7.79 3hsfA16 PHE 56 HA -0.16 0.03 0.37 -0.75 4.62 4.10 3hsfA16 PHE 56 HB2 -0.03 -0.03 0.01 -0.04 3.15 3.06 3hsfA16 PHE 56 HB3 0.07 0.18 0.14 -0.04 3.06 3.40 3hsfA16 PHE 56 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.18 3hsfA16 PHE 56 HE2 -0.24 0.01 -0.10 -0.04 7.38 7.01 3hsfA16 PHE 56 HZ -0.30 0.03 -0.10 -0.04 7.32 6.91 3hsfA16 VAL 57 H 0.08 0.49 -0.13 -0.55 8.24 8.14 3hsfA16 VAL 57 HA -0.36 0.02 0.40 -0.75 4.13 3.44 3hsfA16 VAL 57 HB 0.06 0.12 0.08 -0.04 2.12 2.34 3hsfA16 VAL 57 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 3hsfA16 VAL 57 HG23 0.16 -0.02 0.00 -0.04 0.95 1.05 3hsfA16 ARG 58 H -0.11 0.31 -0.52 -0.55 8.46 7.58 3hsfA16 ARG 58 HA -0.12 0.05 0.48 -0.75 4.34 3.99 3hsfA16 ARG 58 HB2 -0.10 0.06 0.15 -0.04 1.90 1.97 3hsfA16 ARG 58 HB3 -0.17 0.06 0.05 -0.04 1.80 1.69 3hsfA16 ARG 58 HG2 -0.11 -0.00 -0.02 -0.04 1.67 1.50 3hsfA16 ARG 58 HG3 -0.11 -0.02 0.07 -0.04 1.67 1.57 3hsfA16 ARG 58 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.06 3hsfA16 ARG 58 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 3hsfA16 GLN 59 H -0.32 0.48 -0.09 -0.55 8.47 7.99 3hsfA16 GLN 59 HA -0.46 0.05 0.42 -0.75 4.36 3.62 3hsfA16 GLN 59 HB2 -0.93 0.11 0.11 -0.04 2.15 1.39 3hsfA16 GLN 59 HB3 -1.75 -0.08 -0.02 -0.04 2.02 0.13 3hsfA16 GLN 59 HG2 -0.48 0.21 0.08 -0.04 2.40 2.17 3hsfA16 GLN 59 HG3 -1.12 -0.04 -0.01 -0.04 2.39 1.18 3hsfA16 GLN 59 HE21 -0.20 0.00 -0.01 -0.04 6.97 6.71 3hsfA16 GLN 59 HE22 -0.53 -0.05 -0.01 -0.04 7.69 7.06 3hsfA16 LEU 60 H -0.33 0.41 -0.23 -0.55 8.37 7.66 3hsfA16 LEU 60 HA 0.18 0.04 0.38 -0.75 4.35 4.20 3hsfA16 LEU 60 HB2 -0.44 0.07 0.06 -0.04 1.64 1.29 3hsfA16 LEU 60 HB3 -0.25 -0.04 -0.08 -0.04 1.64 1.23 3hsfA16 LEU 60 HG -0.46 -0.00 -0.03 -0.04 1.64 1.10 3hsfA16 LEU 60 HD13 -1.64 0.00 -0.13 -0.04 0.93 -0.87 3hsfA16 LEU 60 HD23 -0.83 -0.01 -0.07 -0.04 0.89 -0.06 3hsfA16 ASN 61 H -0.17 0.38 -0.32 -0.55 8.53 7.87 3hsfA16 ASN 61 HA -0.25 0.15 0.62 -0.75 4.76 4.53 3hsfA16 ASN 61 HB2 -0.13 0.18 0.22 -0.04 2.88 3.11 3hsfA16 ASN 61 HB3 -0.10 -0.04 0.02 -0.04 2.79 2.63 3hsfA16 ASN 61 HD21 -0.17 -0.15 -0.15 -0.04 7.03 6.52 3hsfA16 ASN 61 HD22 -0.15 -0.17 0.01 -0.04 7.74 7.38 3hsfA16 MET 62 H -0.24 0.33 -0.33 -0.55 8.47 7.68 3hsfA16 MET 62 HA -0.18 0.08 0.52 -0.75 4.52 4.19 3hsfA16 MET 62 HB2 -0.39 -0.06 0.11 -0.04 2.15 1.77 3hsfA16 MET 62 HB3 -0.28 0.01 0.10 -0.04 2.03 1.81 3hsfA16 MET 62 HG2 -0.48 0.12 0.26 -0.04 2.63 2.49 3hsfA16 MET 62 HG3 -1.30 0.05 -0.16 -0.04 2.56 1.11 3hsfA16 MET 62 HE3 -0.24 -0.00 -0.09 -0.04 2.10 1.73 3hsfA16 TYR 63 H -0.06 0.11 -0.57 -0.55 8.29 7.22 3hsfA16 TYR 63 HA -0.03 0.18 0.90 -0.75 4.56 4.85 3hsfA16 TYR 63 HB2 0.13 0.03 0.08 -0.04 3.06 3.26 3hsfA16 TYR 63 HB3 0.02 -0.02 -0.01 -0.04 2.98 2.93 3hsfA16 TYR 63 HD2 0.06 0.09 -0.00 -0.04 7.15 7.25 3hsfA16 TYR 63 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 3hsfA16 GLY 64 H 0.07 0.34 0.01 -0.55 8.43 8.30 3hsfA16 GLY 64 HA2 -0.13 0.02 0.28 -0.51 4.01 3.67 3hsfA16 GLY 64 HA3 -0.30 0.07 0.64 -0.51 4.01 3.91 3hsfA16 TRP 65 H -0.17 0.28 0.21 -0.55 7.97 7.74 3hsfA16 TRP 65 HA -0.03 0.05 0.57 -0.75 4.62 4.46 3hsfA16 TRP 65 HB2 -0.20 0.04 -0.21 -0.04 3.23 2.82 3hsfA16 TRP 65 HB3 -0.12 -0.05 -0.12 -0.04 3.23 2.91 3hsfA16 TRP 65 HD1 -0.04 0.01 -0.07 -0.04 7.22 7.07 3hsfA16 TRP 65 HE1 -0.08 -0.05 -0.06 -0.04 10.20 9.97 3hsfA16 TRP 65 HE3 0.01 0.06 -0.27 -0.04 7.59 7.35 3hsfA16 TRP 65 HZ2 0.28 0.00 0.00 -0.04 7.44 7.68 3hsfA16 TRP 65 HZ3 -0.01 -0.17 0.10 -0.04 7.13 7.01 3hsfA16 TRP 65 HH2 0.08 -0.07 0.05 -0.04 7.19 7.22 3hsfA16 HIS 66 H 0.32 0.56 0.15 -0.55 8.41 8.90 3hsfA16 HIS 66 HA 0.11 0.02 0.68 -0.75 4.63 4.68 3hsfA16 HIS 66 HB2 0.06 0.06 -0.08 -0.04 3.26 3.26 3hsfA16 HIS 66 HB3 0.05 0.02 -0.00 -0.04 3.20 3.23 3hsfA16 HIS 66 HD2 -0.01 -0.10 -0.29 -0.04 6.97 6.53 3hsfA16 HIS 66 HE1 0.01 -0.04 0.04 -0.04 7.75 7.72 3hsfA16 LYS 67 H 0.12 0.08 0.11 -0.55 8.42 8.17 3hsfA16 LYS 67 HA -0.10 0.03 0.38 -0.75 4.32 3.88 3hsfA16 LYS 67 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 3hsfA16 LYS 67 HB3 -0.18 0.05 0.16 -0.04 1.79 1.77 3hsfA16 LYS 67 HG2 0.11 -0.02 0.03 -0.04 1.46 1.53 3hsfA16 LYS 67 HG3 0.05 0.00 0.11 -0.04 1.46 1.58 3hsfA16 LYS 67 HD2 0.10 -0.04 -0.14 -0.04 1.69 1.57 3hsfA16 LYS 67 HD3 0.08 0.06 -0.16 -0.04 1.68 1.62 3hsfA16 LYS 67 HE2 0.14 0.01 0.03 -0.04 2.99 3.13 3hsfA16 LYS 67 HE3 0.21 0.01 0.02 -0.04 2.99 3.19 3hsfA16 VAL 68 H -0.02 -0.01 0.14 -0.55 8.24 7.80 3hsfA16 VAL 68 HA 0.05 0.11 0.47 -0.75 4.13 4.01 3hsfA16 VAL 68 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 3hsfA16 VAL 68 HG13 0.03 0.00 -0.00 -0.04 0.97 0.96 3hsfA16 VAL 68 HG23 0.01 -0.01 0.07 -0.04 0.95 0.99 3hsfA16 GLN 69 H 0.04 0.16 0.17 -0.55 8.47 8.29 3hsfA16 GLN 69 HA 0.02 0.07 0.47 -0.75 4.36 4.16 3hsfA16 GLN 69 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 3hsfA16 GLN 69 HB3 -0.02 0.13 -0.03 -0.04 2.02 2.06 3hsfA16 GLN 69 HG2 -0.03 0.01 0.01 -0.04 2.40 2.34 3hsfA16 GLN 69 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.37 3hsfA16 GLN 69 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 3hsfA16 GLN 69 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 3hsfA16 ASP 70 H 0.02 -0.07 -0.18 -0.55 8.40 7.62 3hsfA16 ASP 70 HA 0.01 0.00 0.27 -0.75 4.63 4.16 3hsfA16 ASP 70 HB2 0.02 0.03 -0.56 -0.04 2.71 2.16 3hsfA16 ASP 70 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.55 3hsfA16 VAL 71 H 0.00 0.13 0.10 -0.55 8.24 7.92 3hsfA16 VAL 71 HA -0.02 0.06 0.38 -0.75 4.13 3.80 3hsfA16 VAL 71 HB -0.00 0.04 0.05 -0.04 2.12 2.17 3hsfA16 VAL 71 HG13 -0.01 0.01 0.04 -0.04 0.97 0.96 3hsfA16 VAL 71 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 3hsfA16 LYS 72 H -0.00 0.01 -0.40 -0.55 8.42 7.47 3hsfA16 LYS 72 HA -0.01 0.04 0.36 -0.75 4.32 3.96 3hsfA16 LYS 72 HB2 -0.01 -0.09 -0.39 -0.04 1.87 1.34 3hsfA16 LYS 72 HB3 -0.00 0.03 0.05 -0.04 1.79 1.83 3hsfA16 LYS 72 HG2 -0.01 0.21 0.22 -0.04 1.46 1.83 3hsfA16 LYS 72 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 3hsfA16 LYS 72 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.51 3hsfA16 LYS 72 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 3hsfA16 LYS 72 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3hsfA16 LYS 72 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3hsfA16 SER 73 H -0.00 0.21 0.03 -0.55 8.46 8.15 3hsfA16 SER 73 HA 0.01 0.22 0.50 -0.75 4.49 4.47 3hsfA16 SER 73 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 3hsfA16 SER 73 HB3 0.02 -0.11 -0.09 -0.04 3.93 3.70 3hsfA16 GLY 74 H 0.01 0.08 -0.02 -0.55 8.43 7.95 3hsfA16 GLY 74 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 3hsfA16 GLY 74 HA3 0.00 0.22 0.57 -0.51 4.01 4.29 3hsfA16 SER 75 H 0.01 0.53 -0.77 -0.55 8.46 7.68 3hsfA16 SER 75 HA 0.02 -0.06 0.42 -0.75 4.49 4.11 3hsfA16 SER 75 HB2 0.01 -0.06 0.03 -0.04 3.95 3.88 3hsfA16 SER 75 HB3 0.01 0.13 -0.18 -0.04 3.93 3.84 3hsfA16 MET 76 H 0.03 0.05 -0.04 -0.55 8.47 7.96 3hsfA16 MET 76 HA 0.02 -0.11 0.36 -0.75 4.52 4.03 3hsfA16 MET 76 HB2 -0.01 0.12 -0.50 -0.04 2.15 1.72 3hsfA16 MET 76 HB3 -0.01 0.06 -0.10 -0.04 2.03 1.94 3hsfA16 MET 76 HG2 -0.02 -0.04 -0.01 -0.04 2.63 2.52 3hsfA16 MET 76 HG3 -0.03 0.03 -0.10 -0.04 2.56 2.42 3hsfA16 MET 76 HE3 -0.05 -0.05 0.07 -0.04 2.10 2.02 3hsfA16 LEU 77 H 0.03 0.04 0.08 -0.55 8.37 7.97 3hsfA16 LEU 77 HA 0.03 0.05 0.30 -0.75 4.35 3.97 3hsfA16 LEU 77 HB2 0.03 -0.05 0.22 -0.04 1.64 1.80 3hsfA16 LEU 77 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 3hsfA16 LEU 77 HG 0.06 0.02 0.07 -0.04 1.64 1.74 3hsfA16 LEU 77 HD13 0.13 -0.02 0.14 -0.04 0.93 1.15 3hsfA16 LEU 77 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3hsfA16 SER 78 H -0.01 -0.06 -0.14 -0.55 8.46 7.71 3hsfA16 SER 78 HA -0.00 0.31 0.93 -0.75 4.49 4.98 3hsfA16 SER 78 HB2 -0.01 0.03 0.06 -0.04 3.95 4.00 3hsfA16 SER 78 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 3hsfA16 ASN 79 H -0.02 0.00 0.12 -0.55 8.53 8.08 3hsfA16 ASN 79 HA -0.03 0.06 0.27 -0.75 4.76 4.30 3hsfA16 ASN 79 HB2 -0.01 -0.01 -0.45 -0.04 2.88 2.36 3hsfA16 ASN 79 HB3 -0.02 -0.05 0.18 -0.04 2.79 2.85 3hsfA16 ASN 79 HD21 -0.02 -0.09 0.05 -0.04 7.03 6.92 3hsfA16 ASN 79 HD22 -0.02 -0.00 0.04 -0.04 7.74 7.72 3hsfA16 ASN 80 H -0.05 0.04 0.14 -0.55 8.53 8.12 3hsfA16 ASN 80 HA -0.05 0.21 0.95 -0.75 4.76 5.11 3hsfA16 ASN 80 HB2 -0.05 -0.09 0.06 -0.04 2.88 2.77 3hsfA16 ASN 80 HB3 -0.05 0.16 -0.09 -0.04 2.79 2.77 3hsfA16 ASN 80 HD21 -0.02 0.06 0.00 -0.04 7.03 7.03 3hsfA16 ASN 80 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 3hsfA16 ASP 81 H -0.06 0.16 0.10 -0.55 8.40 8.05 3hsfA16 ASP 81 HA -0.14 -0.03 0.40 -0.75 4.63 4.11 3hsfA16 ASP 81 HB2 -0.07 0.03 0.12 -0.04 2.71 2.75 3hsfA16 ASP 81 HB3 -0.07 0.03 0.15 -0.04 2.70 2.77 3hsfA16 SER 82 H -0.29 0.07 0.18 -0.55 8.46 7.87 3hsfA16 SER 82 HA -0.55 -0.07 0.38 -0.75 4.49 3.51 3hsfA16 SER 82 HB2 -0.13 0.14 0.30 -0.04 3.95 4.22 3hsfA16 SER 82 HB3 -0.21 -0.13 0.06 -0.04 3.93 3.60 3hsfA16 ARG 83 H -0.58 0.04 -0.01 -0.55 8.46 7.36 3hsfA16 ARG 83 HA -0.06 0.20 0.55 -0.75 4.34 4.27 3hsfA16 ARG 83 HB2 -0.11 0.03 -0.54 -0.04 1.90 1.25 3hsfA16 ARG 83 HB3 -0.05 -0.12 0.08 -0.04 1.80 1.67 3hsfA16 ARG 83 HG2 -0.03 0.30 0.24 -0.04 1.67 2.13 3hsfA16 ARG 83 HG3 -0.02 -0.09 0.00 -0.04 1.67 1.52 3hsfA16 ARG 83 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.02 3hsfA16 ARG 83 HD3 0.03 0.11 0.12 -0.04 3.22 3.44 3hsfA16 TRP 84 H 0.28 0.41 0.25 -0.55 7.97 8.36 3hsfA16 TRP 84 HA -0.12 0.08 0.60 -0.75 4.62 4.42 3hsfA16 TRP 84 HB2 -0.28 -0.02 0.22 -0.04 3.23 3.11 3hsfA16 TRP 84 HB3 -0.13 0.06 0.03 -0.04 3.23 3.15 3hsfA16 TRP 84 HD1 -0.17 0.03 0.13 -0.04 7.22 7.17 3hsfA16 TRP 84 HE1 -0.00 -0.02 -0.06 -0.04 10.20 10.09 3hsfA16 TRP 84 HE3 -0.08 -0.00 0.01 -0.04 7.59 7.48 3hsfA16 TRP 84 HZ2 0.15 -0.03 -0.04 -0.04 7.44 7.48 3hsfA16 TRP 84 HZ3 0.07 0.02 -0.01 -0.04 7.13 7.16 3hsfA16 TRP 84 HH2 0.22 -0.02 -0.06 -0.04 7.19 7.28 3hsfA16 GLU 85 H -0.12 0.03 0.22 -0.55 8.60 8.18 3hsfA16 GLU 85 HA -0.22 0.23 1.04 -0.75 4.29 4.58 3hsfA16 GLU 85 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.99 3hsfA16 GLU 85 HB3 -0.08 -0.09 0.12 -0.04 1.99 1.90 3hsfA16 GLU 85 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.13 3hsfA16 GLU 85 HG3 -0.06 0.04 0.08 -0.04 2.34 2.35 3hsfA16 PHE 86 H -0.08 0.15 0.04 -0.55 8.34 7.90 3hsfA16 PHE 86 HA -0.13 0.13 0.57 -0.75 4.62 4.43 3hsfA16 PHE 86 HB2 -0.32 0.03 0.17 -0.04 3.15 2.99 3hsfA16 PHE 86 HB3 -0.38 -0.02 0.14 -0.04 3.06 2.76 3hsfA16 PHE 86 HD2 -0.31 -0.00 -0.21 -0.04 7.28 6.72 3hsfA16 PHE 86 HE2 -0.49 -0.05 -0.12 -0.04 7.38 6.68 3hsfA16 PHE 86 HZ -0.97 -0.07 -0.09 -0.04 7.32 6.15 3hsfA16 GLU 87 H 0.09 0.12 0.10 -0.55 8.60 8.37 3hsfA16 GLU 87 HA 0.22 -0.04 0.76 -0.75 4.29 4.47 3hsfA16 GLU 87 HB2 0.08 -0.12 0.11 -0.04 2.09 2.11 3hsfA16 GLU 87 HB3 0.11 0.14 0.06 -0.04 1.99 2.26 3hsfA16 GLU 87 HG2 0.08 0.09 0.05 -0.04 2.34 2.51 3hsfA16 GLU 87 HG3 0.10 -0.02 0.05 -0.04 2.34 2.42 3hsfA16 ASN 88 H 0.19 0.02 0.22 -0.55 8.53 8.41 3hsfA16 ASN 88 HA -0.16 0.16 0.42 -0.75 4.76 4.42 3hsfA16 ASN 88 HB2 -0.07 -0.03 0.23 -0.04 2.88 2.96 3hsfA16 ASN 88 HB3 -0.12 -0.09 0.18 -0.04 2.79 2.72 3hsfA16 ASN 88 HD21 -1.78 0.12 0.12 -0.04 7.03 5.45 3hsfA16 ASN 88 HD22 -2.26 -0.11 0.11 -0.04 7.74 5.44 3hsfA16 GLU 89 H -0.13 0.16 0.07 -0.55 8.60 8.16 3hsfA16 GLU 89 HA 0.05 0.22 0.58 -0.75 4.29 4.39 3hsfA16 GLU 89 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.07 3hsfA16 GLU 89 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.07 3hsfA16 GLU 89 HG2 -0.03 -0.00 0.04 -0.04 2.34 2.31 3hsfA16 GLU 89 HG3 0.14 0.03 -0.10 -0.04 2.34 2.35 3hsfA16 ARG 90 H 0.00 0.11 -0.67 -0.55 8.46 7.35 3hsfA16 ARG 90 HA -0.07 0.19 0.89 -0.75 4.34 4.61 3hsfA16 ARG 90 HB2 -0.05 -0.04 -0.04 -0.04 1.90 1.73 3hsfA16 ARG 90 HB3 -0.05 0.02 0.01 -0.04 1.80 1.74 3hsfA16 ARG 90 HG2 -0.18 -0.07 0.02 -0.04 1.67 1.40 3hsfA16 ARG 90 HG3 -0.09 0.08 0.00 -0.04 1.67 1.62 3hsfA16 ARG 90 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 3hsfA16 ARG 90 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3hsfA16 HIS 91 H -0.38 0.20 0.03 -0.55 8.41 7.72 3hsfA16 HIS 91 HA 0.02 0.18 0.71 -0.75 4.63 4.78 3hsfA16 HIS 91 HB2 0.01 -0.01 0.16 -0.04 3.26 3.37 3hsfA16 HIS 91 HB3 0.00 0.02 -0.01 -0.04 3.20 3.17 3hsfA16 HIS 91 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 3hsfA16 HIS 91 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 3hsfA16 ALA 92 H -0.12 0.09 -0.63 -0.55 8.40 7.20 3hsfA16 ALA 92 HA -0.03 0.27 0.66 -0.75 4.34 4.49 3hsfA16 ALA 92 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26