============================================================================= 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 -4.584 7.361 -1.102 -99.200 -91.000 TRP 10 1.040 -5.832 8.669 -10.606 -99.200 -91.000 TRP6 10 1.020 -5.499 6.350 -10.082 -99.200 -91.000 PHE 21 1.000 12.417 2.848 -7.398 -99.200 -91.000 HIS 23 0.900 4.961 -2.969 -11.988 -99.200 -91.000 TRP 24 1.040 -1.236 2.140 -13.286 -99.200 -91.000 TRP6 24 1.020 -3.617 2.320 -13.076 -99.200 -91.000 PHE 39 1.000 6.002 2.801 -3.830 -99.200 -91.000 TYR 47 0.840 5.756 11.471 -6.049 -99.200 -91.000 PHE 48 1.000 1.005 10.523 -0.124 -99.200 -91.000 HIS 50 0.900 5.143 14.653 9.458 -99.200 -91.000 PHE 53 1.000 4.782 0.153 6.770 -99.200 -91.000 PHE 56 1.000 0.197 3.631 -1.529 -99.200 -91.000 TYR 63 0.840 -10.211 7.474 -0.831 -99.200 -91.000 TRP 65 1.040 -7.575 1.124 -5.021 -99.200 -91.000 TRP6 65 1.020 -6.712 0.119 -7.019 -99.200 -91.000 HIS 66 0.900 -12.150 -2.666 0.285 -99.200 -91.000 TRP 84 1.040 3.743 -6.412 -0.633 -99.200 -91.000 TRP6 84 1.020 2.256 -6.059 1.212 -99.200 -91.000 PHE 86 1.000 -1.247 -2.569 -3.111 -99.200 -91.000 HIS 91 0.900 -12.722 -9.401 -2.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA6 ALA 1 HA 0.06 -0.01 0.19 -0.75 4.34 3.84 3hsfA6 ALA 1 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 3hsfA6 ARG 2 H 0.06 0.20 -0.01 -0.55 8.46 8.16 3hsfA6 ARG 2 HA 0.05 0.22 0.88 -0.75 4.34 4.74 3hsfA6 ARG 2 HB2 0.04 -0.03 0.19 -0.04 1.90 2.06 3hsfA6 ARG 2 HB3 0.04 -0.02 0.05 -0.04 1.80 1.83 3hsfA6 ARG 2 HG2 0.05 0.09 -0.36 -0.04 1.67 1.40 3hsfA6 ARG 2 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 3hsfA6 ARG 2 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 3hsfA6 ARG 2 HD3 0.04 0.03 -0.05 -0.04 3.22 3.20 3hsfA6 PRO 3 HA 0.09 0.10 0.53 -0.51 4.44 4.65 3hsfA6 PRO 3 HB2 -0.51 -0.27 0.08 -0.04 2.28 1.54 3hsfA6 PRO 3 HB3 0.12 0.15 0.08 -0.04 2.02 2.34 3hsfA6 PRO 3 HG2 -0.07 -0.09 0.12 -0.04 2.03 1.95 3hsfA6 PRO 3 HG3 0.05 0.14 0.04 -0.04 2.03 2.22 3hsfA6 PRO 3 HD2 0.05 0.09 0.15 -0.04 3.68 3.92 3hsfA6 PRO 3 HD3 0.07 0.33 -0.38 -0.04 3.65 3.64 3hsfA6 ALA 4 H 0.06 0.26 0.24 -0.55 8.40 8.42 3hsfA6 ALA 4 HA -0.02 0.11 0.38 -0.75 4.34 4.05 3hsfA6 ALA 4 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3hsfA6 PHE 5 H -0.01 0.07 -0.31 -0.55 8.34 7.53 3hsfA6 PHE 5 HA -0.05 0.10 0.42 -0.75 4.62 4.34 3hsfA6 PHE 5 HB2 0.04 0.02 0.03 -0.04 3.15 3.19 3hsfA6 PHE 5 HB3 -0.82 0.03 -0.02 -0.04 3.06 2.21 3hsfA6 PHE 5 HD2 -0.09 0.02 -0.17 -0.04 7.28 6.99 3hsfA6 PHE 5 HE2 -0.21 -0.00 -0.10 -0.04 7.38 7.03 3hsfA6 PHE 5 HZ -0.29 0.02 -0.01 -0.04 7.32 7.01 3hsfA6 VAL 6 H -0.38 0.12 -0.20 -0.55 8.24 7.23 3hsfA6 VAL 6 HA -0.70 0.05 0.37 -0.75 4.13 3.09 3hsfA6 VAL 6 HB -0.15 0.12 0.08 -0.04 2.12 2.13 3hsfA6 VAL 6 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 3hsfA6 VAL 6 HG23 -0.23 0.00 0.04 -0.04 0.95 0.71 3hsfA6 ASN 7 H -0.22 0.36 -0.32 -0.55 8.53 7.80 3hsfA6 ASN 7 HA -0.06 0.07 0.36 -0.75 4.76 4.38 3hsfA6 ASN 7 HB2 -0.08 0.05 0.10 -0.04 2.88 2.91 3hsfA6 ASN 7 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.72 3hsfA6 ASN 7 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 3hsfA6 ASN 7 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.58 3hsfA6 LYS 8 H -0.23 0.45 -0.17 -0.55 8.42 7.91 3hsfA6 LYS 8 HA -0.15 0.06 0.32 -0.75 4.32 3.80 3hsfA6 LYS 8 HB2 -0.28 -0.06 0.04 -0.04 1.87 1.53 3hsfA6 LYS 8 HB3 -0.16 0.02 0.09 -0.04 1.79 1.69 3hsfA6 LYS 8 HG2 -0.28 0.16 0.25 -0.04 1.46 1.54 3hsfA6 LYS 8 HG3 -0.41 0.01 -0.17 -0.04 1.46 0.85 3hsfA6 LYS 8 HD2 0.27 -0.08 -0.03 -0.04 1.69 1.80 3hsfA6 LYS 8 HD3 -0.12 -0.04 -0.05 -0.04 1.68 1.44 3hsfA6 LYS 8 HE2 -0.03 0.18 -0.03 -0.04 2.99 3.08 3hsfA6 LYS 8 HE3 0.18 -0.15 -0.29 -0.04 2.99 2.68 3hsfA6 LEU 9 H -0.61 0.25 -0.86 -0.55 8.37 6.60 3hsfA6 LEU 9 HA -0.37 -0.06 0.45 -0.75 4.35 3.62 3hsfA6 LEU 9 HB2 -0.93 0.13 0.08 -0.04 1.64 0.88 3hsfA6 LEU 9 HB3 -1.67 0.19 0.09 -0.04 1.64 0.21 3hsfA6 LEU 9 HG -0.40 -0.08 -0.00 -0.04 1.64 1.12 3hsfA6 LEU 9 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.51 3hsfA6 LEU 9 HD23 -0.70 -0.00 -0.07 -0.04 0.89 0.08 3hsfA6 TRP 10 H -0.40 0.53 -0.32 -0.55 7.97 7.24 3hsfA6 TRP 10 HA 0.15 0.04 0.52 -0.75 4.62 4.57 3hsfA6 TRP 10 HB2 0.04 0.11 0.21 -0.04 3.23 3.54 3hsfA6 TRP 10 HB3 0.08 -0.04 0.13 -0.04 3.23 3.36 3hsfA6 TRP 10 HD1 0.05 -0.04 -0.00 -0.04 7.22 7.19 3hsfA6 TRP 10 HE1 0.10 -0.04 -0.08 -0.04 10.20 10.14 3hsfA6 TRP 10 HE3 0.34 0.05 -0.31 -0.04 7.59 7.63 3hsfA6 TRP 10 HZ2 0.28 -0.00 -0.04 -0.04 7.44 7.64 3hsfA6 TRP 10 HZ3 0.15 -0.04 -0.13 -0.04 7.13 7.07 3hsfA6 TRP 10 HH2 0.52 -0.03 -0.08 -0.04 7.19 7.56 3hsfA6 SER 11 H 0.09 0.12 -0.61 -0.55 8.46 7.52 3hsfA6 SER 11 HA 0.09 0.12 0.59 -0.75 4.49 4.54 3hsfA6 SER 11 HB2 -0.10 0.11 0.01 -0.04 3.95 3.93 3hsfA6 SER 11 HB3 0.02 -0.03 0.01 -0.04 3.93 3.90 3hsfA6 MET 12 H -0.19 0.35 0.13 -0.55 8.47 8.22 3hsfA6 MET 12 HA -0.60 0.14 0.62 -0.75 4.52 3.92 3hsfA6 MET 12 HB2 -0.86 0.07 0.10 -0.04 2.15 1.41 3hsfA6 MET 12 HB3 -0.22 0.03 0.11 -0.04 2.03 1.91 3hsfA6 MET 12 HG2 0.00 -0.06 -0.13 -0.04 2.63 2.41 3hsfA6 MET 12 HG3 -0.45 0.02 0.08 -0.04 2.56 2.17 3hsfA6 MET 12 HE3 -0.13 -0.02 -0.09 -0.04 2.10 1.82 3hsfA6 VAL 13 H 0.08 0.25 0.04 -0.55 8.24 8.06 3hsfA6 VAL 13 HA 0.17 0.10 0.55 -0.75 4.13 4.20 3hsfA6 VAL 13 HB 0.51 0.13 0.04 -0.04 2.12 2.76 3hsfA6 VAL 13 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 3hsfA6 VAL 13 HG23 0.03 -0.00 0.04 -0.04 0.95 0.98 3hsfA6 ASN 14 H 0.17 0.17 -0.87 -0.55 8.53 7.46 3hsfA6 ASN 14 HA 0.23 0.12 0.25 -0.75 4.76 4.60 3hsfA6 ASN 14 HB2 0.13 0.28 0.00 -0.04 2.88 3.25 3hsfA6 ASN 14 HB3 0.12 -0.20 -0.05 -0.04 2.79 2.61 3hsfA6 ASN 14 HD21 0.07 -0.06 0.00 -0.04 7.03 7.00 3hsfA6 ASN 14 HD22 0.06 0.04 -0.00 -0.04 7.74 7.80 3hsfA6 ASP 15 H 0.21 0.11 -0.60 -0.55 8.40 7.58 3hsfA6 ASP 15 HA 0.22 0.16 0.03 -0.75 4.63 4.29 3hsfA6 ASP 15 HB2 0.37 -0.03 -0.28 -0.04 2.71 2.73 3hsfA6 ASP 15 HB3 0.18 0.17 0.21 -0.04 2.70 3.22 3hsfA6 LYS 16 H 0.13 -0.04 -0.63 -0.55 8.42 7.32 3hsfA6 LYS 16 HA 0.07 0.21 0.65 -0.75 4.32 4.50 3hsfA6 LYS 16 HB2 0.07 0.04 -0.03 -0.04 1.87 1.92 3hsfA6 LYS 16 HB3 0.07 -0.00 -0.05 -0.04 1.79 1.77 3hsfA6 LYS 16 HG2 0.04 -0.01 0.02 -0.04 1.46 1.48 3hsfA6 LYS 16 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 3hsfA6 LYS 16 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 3hsfA6 LYS 16 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3hsfA6 LYS 16 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3hsfA6 LYS 16 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3hsfA6 SER 17 H 0.13 -0.02 -0.01 -0.55 8.46 8.02 3hsfA6 SER 17 HA 0.11 0.20 0.66 -0.75 4.49 4.71 3hsfA6 SER 17 HB2 0.17 0.06 0.01 -0.04 3.95 4.15 3hsfA6 SER 17 HB3 0.13 0.04 0.07 -0.04 3.93 4.13 3hsfA6 ASN 18 H 0.19 -0.03 -0.15 -0.55 8.53 8.00 3hsfA6 ASN 18 HA 0.48 0.24 0.72 -0.75 4.76 5.44 3hsfA6 ASN 18 HB2 0.28 0.05 0.17 -0.04 2.88 3.34 3hsfA6 ASN 18 HB3 0.47 -0.16 0.22 -0.04 2.79 3.28 3hsfA6 ASN 18 HD21 0.15 0.24 0.14 -0.04 7.03 7.52 3hsfA6 ASN 18 HD22 0.18 0.03 0.05 -0.04 7.74 7.96 3hsfA6 GLU 19 H 0.13 0.30 -0.84 -0.55 8.60 7.64 3hsfA6 GLU 19 HA 0.09 0.21 0.43 -0.75 4.29 4.27 3hsfA6 GLU 19 HB2 0.05 0.16 0.04 -0.04 2.09 2.30 3hsfA6 GLU 19 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 3hsfA6 GLU 19 HG2 -0.04 -0.06 -0.12 -0.04 2.34 2.08 3hsfA6 GLU 19 HG3 0.02 0.06 0.12 -0.04 2.34 2.50 3hsfA6 LYS 20 H -0.18 0.10 -0.32 -0.55 8.42 7.46 3hsfA6 LYS 20 HA -0.25 0.21 0.72 -0.75 4.32 4.25 3hsfA6 LYS 20 HB2 -0.43 -0.02 0.15 -0.04 1.87 1.54 3hsfA6 LYS 20 HB3 -0.27 0.01 -0.00 -0.04 1.79 1.49 3hsfA6 LYS 20 HG2 -0.90 -0.03 -0.07 -0.04 1.46 0.43 3hsfA6 LYS 20 HG3 -1.55 -0.01 -0.02 -0.04 1.46 -0.16 3hsfA6 LYS 20 HD2 -0.15 0.00 -0.00 -0.04 1.69 1.50 3hsfA6 LYS 20 HD3 -0.08 0.03 0.00 -0.04 1.68 1.59 3hsfA6 LYS 20 HE2 -0.20 -0.02 0.02 -0.04 2.99 2.75 3hsfA6 LYS 20 HE3 -0.16 -0.00 0.01 -0.04 2.99 2.80 3hsfA6 PHE 21 H 0.03 0.45 -0.65 -0.55 8.34 7.63 3hsfA6 PHE 21 HA 0.14 0.07 0.73 -0.75 4.62 4.81 3hsfA6 PHE 21 HB2 0.26 -0.04 0.10 -0.04 3.15 3.42 3hsfA6 PHE 21 HB3 0.39 -0.11 -0.01 -0.04 3.06 3.29 3hsfA6 PHE 21 HD2 0.09 -0.12 -0.08 -0.04 7.28 7.12 3hsfA6 PHE 21 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 3hsfA6 PHE 21 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 3hsfA6 ILE 22 H 0.43 0.34 0.25 -0.55 8.25 8.71 3hsfA6 ILE 22 HA 0.15 0.22 0.99 -0.75 4.18 4.78 3hsfA6 ILE 22 HB -0.23 -0.08 -0.05 -0.04 1.89 1.49 3hsfA6 ILE 22 HG12 -0.01 0.07 -0.03 -0.04 1.49 1.47 3hsfA6 ILE 22 HG13 -0.20 -0.01 0.08 -0.04 1.21 1.04 3hsfA6 ILE 22 HG23 0.32 -0.00 -0.00 -0.04 0.93 1.21 3hsfA6 ILE 22 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.63 3hsfA6 HIS 23 H -0.05 0.17 0.27 -0.55 8.41 8.26 3hsfA6 HIS 23 HA 0.22 0.04 0.46 -0.75 4.63 4.60 3hsfA6 HIS 23 HB2 0.14 0.01 0.13 -0.04 3.26 3.50 3hsfA6 HIS 23 HB3 0.10 0.26 0.06 -0.04 3.20 3.57 3hsfA6 HIS 23 HD2 0.03 -0.13 -0.21 -0.04 6.97 6.61 3hsfA6 HIS 23 HE1 0.02 -0.09 -0.07 -0.04 7.75 7.58 3hsfA6 TRP 24 H 0.55 0.16 0.14 -0.55 7.97 8.27 3hsfA6 TRP 24 HA -0.01 0.05 0.59 -0.75 4.62 4.49 3hsfA6 TRP 24 HB2 0.05 0.06 0.10 -0.04 3.23 3.40 3hsfA6 TRP 24 HB3 0.04 -0.09 0.14 -0.04 3.23 3.28 3hsfA6 TRP 24 HD1 0.08 -0.02 -0.01 -0.04 7.22 7.23 3hsfA6 TRP 24 HE1 0.15 0.14 -0.10 -0.04 10.20 10.36 3hsfA6 TRP 24 HE3 0.07 -0.20 -0.19 -0.04 7.59 7.23 3hsfA6 TRP 24 HZ2 -0.21 -0.01 -0.10 -0.04 7.44 7.08 3hsfA6 TRP 24 HZ3 0.06 0.14 -0.11 -0.04 7.13 7.18 3hsfA6 TRP 24 HH2 -0.41 0.00 -0.07 -0.04 7.19 6.67 3hsfA6 SER 25 H 0.25 0.02 0.28 -0.55 8.46 8.47 3hsfA6 SER 25 HA 0.08 0.20 0.60 -0.75 4.49 4.62 3hsfA6 SER 25 HB2 0.11 0.05 0.23 -0.04 3.95 4.29 3hsfA6 SER 25 HB3 0.10 -0.21 0.10 -0.04 3.93 3.87 3hsfA6 THR 26 H 0.09 0.15 0.14 -0.55 8.28 8.11 3hsfA6 THR 26 HA 0.09 0.16 0.40 -0.75 4.39 4.28 3hsfA6 THR 26 HB 0.05 -0.04 0.07 -0.04 4.32 4.37 3hsfA6 THR 26 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 3hsfA6 SER 27 H 0.08 -0.00 -0.11 -0.55 8.46 7.88 3hsfA6 SER 27 HA 0.05 0.15 0.43 -0.75 4.49 4.37 3hsfA6 SER 27 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 3hsfA6 SER 27 HB3 0.09 -0.06 -0.11 -0.04 3.93 3.80 3hsfA6 GLY 28 H 0.17 -0.10 -0.51 -0.55 8.43 7.45 3hsfA6 GLY 28 HA2 0.44 -0.01 0.27 -0.51 4.01 4.20 3hsfA6 GLY 28 HA3 0.13 0.21 0.56 -0.51 4.01 4.40 3hsfA6 GLU 29 H 0.24 -0.06 -0.02 -0.55 8.60 8.22 3hsfA6 GLU 29 HA 0.32 0.21 0.66 -0.75 4.29 4.73 3hsfA6 GLU 29 HB2 0.12 0.04 -0.34 -0.04 2.09 1.87 3hsfA6 GLU 29 HB3 0.10 -0.03 0.06 -0.04 1.99 2.09 3hsfA6 GLU 29 HG2 0.06 -0.05 0.12 -0.04 2.34 2.43 3hsfA6 GLU 29 HG3 0.09 0.09 0.02 -0.04 2.34 2.50 3hsfA6 SER 30 H 0.23 0.06 0.09 -0.55 8.46 8.28 3hsfA6 SER 30 HA 0.34 0.23 0.63 -0.75 4.49 4.94 3hsfA6 SER 30 HB2 0.13 0.17 0.11 -0.04 3.95 4.32 3hsfA6 SER 30 HB3 0.08 -0.21 -0.09 -0.04 3.93 3.67 3hsfA6 ILE 31 H -0.00 0.32 0.30 -0.55 8.25 8.31 3hsfA6 ILE 31 HA -0.35 0.24 0.75 -0.75 4.18 4.06 3hsfA6 ILE 31 HB -0.12 -0.11 0.06 -0.04 1.89 1.68 3hsfA6 ILE 31 HG12 -0.63 0.08 -0.07 -0.04 1.49 0.83 3hsfA6 ILE 31 HG13 -0.54 -0.05 -0.04 -0.04 1.21 0.54 3hsfA6 ILE 31 HG23 -0.24 0.02 -0.06 -0.04 0.93 0.61 3hsfA6 ILE 31 HD13 -0.50 0.00 -0.07 -0.04 0.88 0.27 3hsfA6 VAL 32 H -0.44 0.49 0.27 -0.55 8.24 8.00 3hsfA6 VAL 32 HA -0.25 0.21 0.86 -0.75 4.13 4.20 3hsfA6 VAL 32 HB -0.68 0.09 0.02 -0.04 2.12 1.51 3hsfA6 VAL 32 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 3hsfA6 VAL 32 HG23 -0.13 0.06 -0.32 -0.04 0.95 0.52 3hsfA6 VAL 33 H -0.10 0.39 0.05 -0.55 8.24 8.03 3hsfA6 VAL 33 HA 0.06 0.41 0.99 -0.75 4.13 4.84 3hsfA6 VAL 33 HB -0.06 -0.09 0.08 -0.04 2.12 2.01 3hsfA6 VAL 33 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.59 3hsfA6 VAL 33 HG23 -0.30 -0.00 -0.28 -0.04 0.95 0.33 3hsfA6 PRO 34 HA 0.10 0.04 0.55 -0.51 4.44 4.62 3hsfA6 PRO 34 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 3hsfA6 PRO 34 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 3hsfA6 PRO 34 HG2 0.04 0.07 0.02 -0.04 2.03 2.11 3hsfA6 PRO 34 HG3 0.03 0.10 0.01 -0.04 2.03 2.13 3hsfA6 PRO 34 HD2 0.15 0.26 0.20 -0.04 3.68 4.26 3hsfA6 PRO 34 HD3 0.41 0.25 -0.02 -0.04 3.65 4.25 3hsfA6 ASN 35 H 0.11 0.28 -0.26 -0.55 8.53 8.12 3hsfA6 ASN 35 HA 0.11 0.17 0.95 -0.75 4.76 5.22 3hsfA6 ASN 35 HB2 0.16 0.10 0.22 -0.04 2.88 3.31 3hsfA6 ASN 35 HB3 0.11 -0.09 0.14 -0.04 2.79 2.90 3hsfA6 ASN 35 HD21 0.05 0.11 0.00 -0.04 7.03 7.15 3hsfA6 ASN 35 HD22 0.02 0.05 -0.05 -0.04 7.74 7.71 3hsfA6 ARG 36 H 0.13 0.27 -0.04 -0.55 8.46 8.26 3hsfA6 ARG 36 HA -0.06 0.09 0.45 -0.75 4.34 4.06 3hsfA6 ARG 36 HB2 -0.15 0.07 0.02 -0.04 1.90 1.80 3hsfA6 ARG 36 HB3 -0.15 0.06 -0.06 -0.04 1.80 1.61 3hsfA6 ARG 36 HG2 -0.45 -0.04 0.08 -0.04 1.67 1.23 3hsfA6 ARG 36 HG3 -1.82 0.04 -0.02 -0.04 1.67 -0.17 3hsfA6 ARG 36 HD2 -0.37 -0.05 0.00 -0.04 3.22 2.77 3hsfA6 ARG 36 HD3 -0.76 -0.01 -0.01 -0.04 3.22 2.40 3hsfA6 GLU 37 H 0.05 0.07 -0.28 -0.55 8.60 7.90 3hsfA6 GLU 37 HA -0.05 0.15 0.61 -0.75 4.29 4.25 3hsfA6 GLU 37 HB2 -0.01 0.06 0.04 -0.04 2.09 2.15 3hsfA6 GLU 37 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 3hsfA6 GLU 37 HG2 0.06 -0.16 0.02 -0.04 2.34 2.22 3hsfA6 GLU 37 HG3 0.04 0.08 -0.22 -0.04 2.34 2.20 3hsfA6 ARG 38 H 0.09 0.06 -0.25 -0.55 8.46 7.81 3hsfA6 ARG 38 HA 0.04 0.17 0.63 -0.75 4.34 4.42 3hsfA6 ARG 38 HB2 0.14 -0.09 0.09 -0.04 1.90 1.99 3hsfA6 ARG 38 HB3 0.31 0.12 -0.02 -0.04 1.80 2.18 3hsfA6 ARG 38 HG2 0.26 0.06 0.02 -0.04 1.67 1.97 3hsfA6 ARG 38 HG3 0.09 0.00 0.05 -0.04 1.67 1.76 3hsfA6 ARG 38 HD2 0.09 -0.07 -0.00 -0.04 3.22 3.21 3hsfA6 ARG 38 HD3 0.12 0.06 0.01 -0.04 3.22 3.37 3hsfA6 PHE 39 H 0.22 0.29 -0.10 -0.55 8.34 8.19 3hsfA6 PHE 39 HA -0.11 0.12 0.30 -0.75 4.62 4.18 3hsfA6 PHE 39 HB2 0.09 0.14 0.02 -0.04 3.15 3.36 3hsfA6 PHE 39 HB3 -0.04 -0.08 0.13 -0.04 3.06 3.04 3hsfA6 PHE 39 HD2 -0.00 -0.06 -0.14 -0.04 7.28 7.04 3hsfA6 PHE 39 HE2 -0.25 0.02 -0.11 -0.04 7.38 7.00 3hsfA6 PHE 39 HZ -0.34 0.02 -0.16 -0.04 7.32 6.80 3hsfA6 VAL 40 H 0.21 0.24 -0.11 -0.55 8.24 8.03 3hsfA6 VAL 40 HA -0.27 -0.06 0.35 -0.75 4.13 3.40 3hsfA6 VAL 40 HB -0.03 0.08 0.06 -0.04 2.12 2.19 3hsfA6 VAL 40 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 3hsfA6 VAL 40 HG23 0.14 0.05 0.10 -0.04 0.95 1.20 3hsfA6 GLN 41 H -0.08 0.15 -0.51 -0.55 8.47 7.48 3hsfA6 GLN 41 HA -0.08 -0.02 0.35 -0.75 4.36 3.86 3hsfA6 GLN 41 HB2 -0.05 0.21 0.18 -0.04 2.15 2.44 3hsfA6 GLN 41 HB3 -0.08 0.07 0.09 -0.04 2.02 2.05 3hsfA6 GLN 41 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 3hsfA6 GLN 41 HG3 -0.06 -0.01 0.03 -0.04 2.39 2.31 3hsfA6 GLN 41 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 3hsfA6 GLN 41 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 3hsfA6 GLU 42 H -0.28 0.47 -0.22 -0.55 8.60 8.02 3hsfA6 GLU 42 HA -0.20 0.18 0.88 -0.75 4.29 4.40 3hsfA6 GLU 42 HB2 -0.41 0.05 0.14 -0.04 2.09 1.83 3hsfA6 GLU 42 HB3 -0.23 -0.02 0.19 -0.04 1.99 1.89 3hsfA6 GLU 42 HG2 -0.11 0.10 -0.19 -0.04 2.34 2.10 3hsfA6 GLU 42 HG3 -0.12 -0.06 -0.18 -0.04 2.34 1.95 3hsfA6 VAL 43 H -0.37 0.20 -0.16 -0.55 8.24 7.36 3hsfA6 VAL 43 HA -0.29 0.12 0.64 -0.75 4.13 3.85 3hsfA6 VAL 43 HB -1.62 -0.06 -0.17 -0.04 2.12 0.24 3hsfA6 VAL 43 HG13 -0.33 -0.03 -0.04 -0.04 0.97 0.53 3hsfA6 VAL 43 HG23 -0.72 0.02 -0.21 -0.04 0.95 0.00 3hsfA6 LEU 44 H -0.45 0.29 0.19 -0.55 8.37 7.85 3hsfA6 LEU 44 HA -0.17 0.01 0.43 -0.75 4.35 3.87 3hsfA6 LEU 44 HB2 -0.20 -0.14 0.15 -0.04 1.64 1.41 3hsfA6 LEU 44 HB3 -0.10 0.17 0.12 -0.04 1.64 1.79 3hsfA6 LEU 44 HG -0.07 0.04 -0.16 -0.04 1.64 1.41 3hsfA6 LEU 44 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.53 3hsfA6 LEU 44 HD23 -0.03 0.00 -0.39 -0.04 0.89 0.43 3hsfA6 PRO 45 HA 0.03 0.16 0.36 -0.51 4.44 4.48 3hsfA6 PRO 45 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.22 3hsfA6 PRO 45 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 3hsfA6 PRO 45 HG2 -0.10 0.06 -0.04 -0.04 2.03 1.90 3hsfA6 PRO 45 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 3hsfA6 PRO 45 HD2 -0.18 -0.16 -0.08 -0.04 3.68 3.22 3hsfA6 PRO 45 HD3 -0.12 0.21 0.22 -0.04 3.65 3.92 3hsfA6 LYS 46 H -0.08 0.04 -0.87 -0.55 8.42 6.96 3hsfA6 LYS 46 HA -0.18 0.05 0.32 -0.75 4.32 3.76 3hsfA6 LYS 46 HB2 -0.13 -0.08 -0.09 -0.04 1.87 1.53 3hsfA6 LYS 46 HB3 -0.16 0.02 -0.06 -0.04 1.79 1.54 3hsfA6 LYS 46 HG2 -0.18 -0.02 -0.02 -0.04 1.46 1.21 3hsfA6 LYS 46 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.25 3hsfA6 LYS 46 HD2 -0.84 -0.01 -0.09 -0.04 1.69 0.72 3hsfA6 LYS 46 HD3 -0.34 0.03 0.14 -0.04 1.68 1.47 3hsfA6 LYS 46 HE2 -0.16 -0.00 0.00 -0.04 2.99 2.79 3hsfA6 LYS 46 HE3 -0.28 -0.03 0.00 -0.04 2.99 2.64 3hsfA6 TYR 47 H 0.15 0.15 -0.34 -0.55 8.29 7.70 3hsfA6 TYR 47 HA -0.14 0.18 0.89 -0.75 4.56 4.74 3hsfA6 TYR 47 HB2 -0.14 -0.04 0.11 -0.04 3.06 2.94 3hsfA6 TYR 47 HB3 -0.35 -0.04 -0.01 -0.04 2.98 2.54 3hsfA6 TYR 47 HD2 -0.11 0.10 -0.03 -0.04 7.15 7.06 3hsfA6 TYR 47 HE2 -0.04 -0.00 -0.06 -0.04 6.85 6.70 3hsfA6 PHE 48 H 0.28 0.25 0.15 -0.55 8.34 8.47 3hsfA6 PHE 48 HA 0.04 0.07 0.54 -0.75 4.62 4.52 3hsfA6 PHE 48 HB2 0.01 0.20 0.05 -0.04 3.15 3.37 3hsfA6 PHE 48 HB3 0.04 -0.22 0.05 -0.04 3.06 2.89 3hsfA6 PHE 48 HD2 0.02 0.03 0.04 -0.04 7.28 7.34 3hsfA6 PHE 48 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 3hsfA6 PHE 48 HZ -0.16 0.01 -0.08 -0.04 7.32 7.05 3hsfA6 LYS 49 H 0.25 -0.03 0.11 -0.55 8.42 8.20 3hsfA6 LYS 49 HA 0.07 0.34 0.92 -0.75 4.32 4.90 3hsfA6 LYS 49 HB2 0.11 0.02 0.03 -0.04 1.87 1.99 3hsfA6 LYS 49 HB3 0.30 -0.07 0.09 -0.04 1.79 2.06 3hsfA6 LYS 49 HG2 0.18 -0.04 -0.02 -0.04 1.46 1.53 3hsfA6 LYS 49 HG3 0.07 0.06 0.06 -0.04 1.46 1.62 3hsfA6 LYS 49 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.61 3hsfA6 LYS 49 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 3hsfA6 LYS 49 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 3hsfA6 LYS 49 HE3 0.00 0.09 -0.27 -0.04 2.99 2.77 3hsfA6 HIS 50 H 0.27 0.08 0.09 -0.55 8.41 8.31 3hsfA6 HIS 50 HA 0.02 0.26 0.77 -0.75 4.63 4.92 3hsfA6 HIS 50 HB2 0.03 -0.02 0.13 -0.04 3.26 3.36 3hsfA6 HIS 50 HB3 0.01 -0.00 0.21 -0.04 3.20 3.37 3hsfA6 HIS 50 HD2 0.02 -0.09 -0.23 -0.04 6.97 6.62 3hsfA6 HIS 50 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 3hsfA6 SER 51 H 0.09 0.23 -0.53 -0.55 8.46 7.70 3hsfA6 SER 51 HA -0.03 0.14 0.90 -0.75 4.49 4.74 3hsfA6 SER 51 HB2 -0.10 0.03 -0.02 -0.04 3.95 3.81 3hsfA6 SER 51 HB3 -0.29 0.03 -0.07 -0.04 3.93 3.55 3hsfA6 ASN 52 H -0.12 0.10 0.11 -0.55 8.53 8.07 3hsfA6 ASN 52 HA -0.04 0.32 0.80 -0.75 4.76 5.08 3hsfA6 ASN 52 HB2 -0.29 -0.10 0.14 -0.04 2.88 2.59 3hsfA6 ASN 52 HB3 -0.10 0.17 -0.02 -0.04 2.79 2.80 3hsfA6 ASN 52 HD21 -0.09 0.12 -0.06 -0.04 7.03 6.96 3hsfA6 ASN 52 HD22 -0.13 0.07 0.02 -0.04 7.74 7.66 3hsfA6 PHE 53 H 0.17 0.25 0.14 -0.55 8.34 8.35 3hsfA6 PHE 53 HA 0.01 0.10 0.39 -0.75 4.62 4.36 3hsfA6 PHE 53 HB2 -0.08 0.05 0.05 -0.04 3.15 3.13 3hsfA6 PHE 53 HB3 -0.05 0.06 0.15 -0.04 3.06 3.18 3hsfA6 PHE 53 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.16 3hsfA6 PHE 53 HE2 0.00 0.07 0.00 -0.04 7.38 7.41 3hsfA6 PHE 53 HZ 0.01 0.07 0.01 -0.04 7.32 7.36 3hsfA6 ALA 54 H -1.67 0.12 -0.17 -0.55 8.40 6.13 3hsfA6 ALA 54 HA -0.18 0.10 0.38 -0.75 4.34 3.89 3hsfA6 ALA 54 HB3 -0.51 0.04 0.04 -0.04 1.41 0.94 3hsfA6 SER 55 H -0.28 0.08 -0.38 -0.55 8.46 7.34 3hsfA6 SER 55 HA -0.15 0.10 0.44 -0.75 4.49 4.12 3hsfA6 SER 55 HB2 -0.14 -0.09 0.14 -0.04 3.95 3.82 3hsfA6 SER 55 HB3 -0.14 0.09 0.03 -0.04 3.93 3.87 3hsfA6 PHE 56 H -0.01 0.31 -0.39 -0.55 8.34 7.70 3hsfA6 PHE 56 HA -0.14 0.07 0.43 -0.75 4.62 4.23 3hsfA6 PHE 56 HB2 -0.11 0.02 0.03 -0.04 3.15 3.05 3hsfA6 PHE 56 HB3 -0.10 0.09 0.18 -0.04 3.06 3.19 3hsfA6 PHE 56 HD2 -0.06 -0.00 -0.05 -0.04 7.28 7.13 3hsfA6 PHE 56 HE2 -0.13 0.01 -0.09 -0.04 7.38 7.13 3hsfA6 PHE 56 HZ -0.18 0.02 -0.08 -0.04 7.32 7.03 3hsfA6 VAL 57 H -0.07 0.48 0.01 -0.55 8.24 8.10 3hsfA6 VAL 57 HA -0.60 0.02 0.36 -0.75 4.13 3.16 3hsfA6 VAL 57 HB -0.07 0.07 0.04 -0.04 2.12 2.12 3hsfA6 VAL 57 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.81 3hsfA6 VAL 57 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 3hsfA6 ARG 58 H -0.20 0.28 -0.51 -0.55 8.46 7.48 3hsfA6 ARG 58 HA -0.16 0.06 0.41 -0.75 4.34 3.90 3hsfA6 ARG 58 HB2 -0.14 0.14 0.12 -0.04 1.90 1.99 3hsfA6 ARG 58 HB3 -0.19 0.03 0.09 -0.04 1.80 1.70 3hsfA6 ARG 58 HG2 -0.14 0.00 -0.10 -0.04 1.67 1.38 3hsfA6 ARG 58 HG3 -0.12 -0.00 0.04 -0.04 1.67 1.55 3hsfA6 ARG 58 HD2 -0.09 -0.00 -0.03 -0.04 3.22 3.06 3hsfA6 ARG 58 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 3hsfA6 GLN 59 H -0.38 0.44 -0.19 -0.55 8.47 7.79 3hsfA6 GLN 59 HA -0.46 0.03 0.36 -0.75 4.36 3.53 3hsfA6 GLN 59 HB2 -1.30 0.11 0.16 -0.04 2.15 1.08 3hsfA6 GLN 59 HB3 -2.53 -0.07 -0.03 -0.04 2.02 -0.65 3hsfA6 GLN 59 HG2 -0.36 0.03 0.12 -0.04 2.40 2.15 3hsfA6 GLN 59 HG3 -0.33 -0.02 0.04 -0.04 2.39 2.04 3hsfA6 GLN 59 HE21 0.14 -0.03 -0.02 -0.04 6.97 7.02 3hsfA6 GLN 59 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.75 3hsfA6 LEU 60 H -0.58 0.43 -0.22 -0.55 8.37 7.45 3hsfA6 LEU 60 HA -0.02 -0.01 0.29 -0.75 4.35 3.85 3hsfA6 LEU 60 HB2 -0.59 0.10 0.05 -0.04 1.64 1.16 3hsfA6 LEU 60 HB3 -0.48 -0.08 -0.05 -0.04 1.64 0.99 3hsfA6 LEU 60 HG -0.57 0.04 0.01 -0.04 1.64 1.08 3hsfA6 LEU 60 HD13 -1.50 -0.02 -0.13 -0.04 0.93 -0.76 3hsfA6 LEU 60 HD23 -0.99 -0.01 -0.05 -0.04 0.89 -0.21 3hsfA6 ASN 61 H -0.26 0.32 -0.54 -0.55 8.53 7.50 3hsfA6 ASN 61 HA -0.33 0.34 0.46 -0.75 4.76 4.48 3hsfA6 ASN 61 HB2 -0.14 0.15 0.21 -0.04 2.88 3.06 3hsfA6 ASN 61 HB3 -0.04 -0.06 0.00 -0.04 2.79 2.65 3hsfA6 ASN 61 HD21 0.07 -0.08 -0.04 -0.04 7.03 6.94 3hsfA6 ASN 61 HD22 0.06 -0.01 0.00 -0.04 7.74 7.76 3hsfA6 MET 62 H -0.25 0.40 -0.27 -0.55 8.47 7.80 3hsfA6 MET 62 HA -0.16 0.09 0.63 -0.75 4.52 4.33 3hsfA6 MET 62 HB2 -0.26 -0.00 0.09 -0.04 2.15 1.93 3hsfA6 MET 62 HB3 -0.60 0.01 0.08 -0.04 2.03 1.48 3hsfA6 MET 62 HG2 -0.43 -0.03 0.17 -0.04 2.63 2.30 3hsfA6 MET 62 HG3 -0.19 0.01 0.13 -0.04 2.56 2.47 3hsfA6 MET 62 HE3 -0.11 -0.00 0.03 -0.04 2.10 1.98 3hsfA6 TYR 63 H -0.06 0.41 -0.61 -0.55 8.29 7.47 3hsfA6 TYR 63 HA 0.02 0.19 0.85 -0.75 4.56 4.86 3hsfA6 TYR 63 HB2 0.14 0.04 0.04 -0.04 3.06 3.24 3hsfA6 TYR 63 HB3 0.17 -0.07 0.20 -0.04 2.98 3.24 3hsfA6 TYR 63 HD2 -0.12 0.09 -0.08 -0.04 7.15 7.00 3hsfA6 TYR 63 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.70 3hsfA6 GLY 64 H -0.06 0.28 -0.20 -0.55 8.43 7.91 3hsfA6 GLY 64 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 3hsfA6 GLY 64 HA3 -0.15 0.12 0.83 -0.51 4.01 4.30 3hsfA6 TRP 65 H -0.04 0.15 -0.35 -0.55 7.97 7.18 3hsfA6 TRP 65 HA -0.08 0.13 0.45 -0.75 4.62 4.36 3hsfA6 TRP 65 HB2 -0.25 0.11 -0.11 -0.04 3.23 2.94 3hsfA6 TRP 65 HB3 -0.15 -0.16 -0.03 -0.04 3.23 2.85 3hsfA6 TRP 65 HD1 -0.03 0.08 -0.00 -0.04 7.22 7.23 3hsfA6 TRP 65 HE1 0.04 0.02 -0.04 -0.04 10.20 10.17 3hsfA6 TRP 65 HE3 0.03 -0.05 -0.47 -0.04 7.59 7.06 3hsfA6 TRP 65 HZ2 0.30 0.04 -0.10 -0.04 7.44 7.63 3hsfA6 TRP 65 HZ3 -0.01 0.14 -0.25 -0.04 7.13 6.97 3hsfA6 TRP 65 HH2 -0.12 -0.01 -0.20 -0.04 7.19 6.81 3hsfA6 HIS 66 H 0.15 0.36 0.31 -0.55 8.41 8.69 3hsfA6 HIS 66 HA 0.08 0.07 0.59 -0.75 4.63 4.62 3hsfA6 HIS 66 HB2 0.03 0.03 -0.01 -0.04 3.26 3.28 3hsfA6 HIS 66 HB3 0.11 -0.08 0.21 -0.04 3.20 3.40 3hsfA6 HIS 66 HD2 0.03 -0.15 0.12 -0.04 6.97 6.93 3hsfA6 HIS 66 HE1 -0.00 -0.13 0.00 -0.04 7.75 7.57 3hsfA6 LYS 67 H 0.21 -0.01 0.16 -0.55 8.42 8.23 3hsfA6 LYS 67 HA 0.23 -0.01 0.46 -0.75 4.32 4.25 3hsfA6 LYS 67 HB2 0.16 0.12 -0.48 -0.04 1.87 1.63 3hsfA6 LYS 67 HB3 0.13 -0.12 0.12 -0.04 1.79 1.88 3hsfA6 LYS 67 HG2 0.16 -0.05 0.07 -0.04 1.46 1.60 3hsfA6 LYS 67 HG3 0.30 0.11 0.20 -0.04 1.46 2.03 3hsfA6 LYS 67 HD2 0.22 -0.02 -0.01 -0.04 1.69 1.84 3hsfA6 LYS 67 HD3 0.17 0.06 -0.12 -0.04 1.68 1.75 3hsfA6 LYS 67 HE2 0.32 -0.02 0.02 -0.04 2.99 3.27 3hsfA6 LYS 67 HE3 0.52 -0.03 -0.00 -0.04 2.99 3.44 3hsfA6 VAL 68 H 0.08 -0.00 0.13 -0.55 8.24 7.90 3hsfA6 VAL 68 HA 0.06 0.16 0.39 -0.75 4.13 3.98 3hsfA6 VAL 68 HB -0.08 0.21 -0.26 -0.04 2.12 1.95 3hsfA6 VAL 68 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 3hsfA6 VAL 68 HG23 -0.01 0.00 0.14 -0.04 0.95 1.04 3hsfA6 GLN 69 H 0.05 0.02 0.04 -0.55 8.47 8.03 3hsfA6 GLN 69 HA 0.01 0.26 0.80 -0.75 4.36 4.68 3hsfA6 GLN 69 HB2 -0.05 -0.07 0.19 -0.04 2.15 2.18 3hsfA6 GLN 69 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3hsfA6 GLN 69 HG2 0.01 -0.13 -0.68 -0.04 2.40 1.55 3hsfA6 GLN 69 HG3 -0.05 0.02 -0.09 -0.04 2.39 2.23 3hsfA6 GLN 69 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 3hsfA6 GLN 69 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.60 3hsfA6 ASP 70 H -0.05 0.10 0.11 -0.55 8.40 8.00 3hsfA6 ASP 70 HA -0.04 -0.04 0.35 -0.75 4.63 4.14 3hsfA6 ASP 70 HB2 0.03 0.15 -0.26 -0.04 2.71 2.58 3hsfA6 ASP 70 HB3 0.00 0.03 0.15 -0.04 2.70 2.85 3hsfA6 VAL 71 H -0.04 -0.09 0.00 -0.55 8.24 7.56 3hsfA6 VAL 71 HA -0.01 0.24 0.80 -0.75 4.13 4.41 3hsfA6 VAL 71 HB -0.01 0.02 -0.06 -0.04 2.12 2.03 3hsfA6 VAL 71 HG13 0.00 0.06 -0.25 -0.04 0.97 0.74 3hsfA6 VAL 71 HG23 -0.02 -0.05 -0.11 -0.04 0.95 0.73 3hsfA6 LYS 72 H -0.04 0.00 -0.01 -0.55 8.42 7.82 3hsfA6 LYS 72 HA -0.02 0.09 0.61 -0.75 4.32 4.24 3hsfA6 LYS 72 HB2 -0.02 0.08 -0.07 -0.04 1.87 1.81 3hsfA6 LYS 72 HB3 -0.02 0.10 -0.14 -0.04 1.79 1.69 3hsfA6 LYS 72 HG2 -0.03 -0.16 -0.05 -0.04 1.46 1.18 3hsfA6 LYS 72 HG3 -0.03 0.08 0.09 -0.04 1.46 1.55 3hsfA6 LYS 72 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.58 3hsfA6 LYS 72 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 3hsfA6 LYS 72 HE2 -0.02 0.09 -0.03 -0.04 2.99 2.98 3hsfA6 LYS 72 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 3hsfA6 SER 73 H -0.03 0.14 -0.01 -0.55 8.46 8.01 3hsfA6 SER 73 HA -0.07 0.10 0.48 -0.75 4.49 4.25 3hsfA6 SER 73 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.94 3hsfA6 SER 73 HB3 -0.04 0.06 -0.00 -0.04 3.93 3.91 3hsfA6 GLY 74 H -0.02 -0.05 -0.17 -0.55 8.43 7.64 3hsfA6 GLY 74 HA2 -0.02 0.27 0.71 -0.51 4.01 4.47 3hsfA6 GLY 74 HA3 -0.01 -0.08 0.33 -0.51 4.01 3.73 3hsfA6 SER 75 H -0.01 0.10 0.06 -0.55 8.46 8.07 3hsfA6 SER 75 HA -0.01 -0.00 0.29 -0.75 4.49 4.01 3hsfA6 SER 75 HB2 -0.01 -0.11 -0.21 -0.04 3.95 3.58 3hsfA6 SER 75 HB3 -0.01 0.27 0.00 -0.04 3.93 4.15 3hsfA6 MET 76 H -0.01 -0.03 -0.65 -0.55 8.47 7.23 3hsfA6 MET 76 HA -0.01 -0.02 0.35 -0.75 4.52 4.09 3hsfA6 MET 76 HB2 -0.01 0.16 -0.52 -0.04 2.15 1.74 3hsfA6 MET 76 HB3 -0.01 -0.02 -0.25 -0.04 2.03 1.71 3hsfA6 MET 76 HG2 -0.01 0.16 0.28 -0.04 2.63 3.03 3hsfA6 MET 76 HG3 -0.01 -0.00 0.00 -0.04 2.56 2.51 3hsfA6 MET 76 HE3 -0.00 0.01 0.03 -0.04 2.10 2.09 3hsfA6 LEU 77 H -0.00 0.17 0.06 -0.55 8.37 8.05 3hsfA6 LEU 77 HA -0.00 0.05 0.38 -0.75 4.35 4.02 3hsfA6 LEU 77 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 3hsfA6 LEU 77 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 3hsfA6 LEU 77 HG -0.00 -0.15 0.09 -0.04 1.64 1.54 3hsfA6 LEU 77 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 3hsfA6 LEU 77 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 3hsfA6 SER 78 H -0.00 -0.00 -0.54 -0.55 8.46 7.38 3hsfA6 SER 78 HA 0.00 0.15 0.87 -0.75 4.49 4.76 3hsfA6 SER 78 HB2 0.00 0.08 0.16 -0.04 3.95 4.15 3hsfA6 SER 78 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3hsfA6 ASN 79 H -0.00 0.17 -0.13 -0.55 8.53 8.03 3hsfA6 ASN 79 HA -0.01 0.12 0.30 -0.75 4.76 4.42 3hsfA6 ASN 79 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.89 3hsfA6 ASN 79 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.72 3hsfA6 ASN 79 HD21 -0.01 -0.10 0.06 -0.04 7.03 6.94 3hsfA6 ASN 79 HD22 -0.02 0.07 0.12 -0.04 7.74 7.87 3hsfA6 ASN 80 H -0.02 0.20 -0.01 -0.55 8.53 8.16 3hsfA6 ASN 80 HA 0.01 0.22 0.81 -0.75 4.76 5.05 3hsfA6 ASN 80 HB2 -0.01 0.03 0.06 -0.04 2.88 2.91 3hsfA6 ASN 80 HB3 -0.01 -0.03 0.17 -0.04 2.79 2.89 3hsfA6 ASN 80 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 3hsfA6 ASN 80 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 3hsfA6 ASP 81 H 0.02 0.26 -0.38 -0.55 8.40 7.75 3hsfA6 ASP 81 HA 0.04 0.01 0.34 -0.75 4.63 4.26 3hsfA6 ASP 81 HB2 0.04 0.13 -0.30 -0.04 2.71 2.55 3hsfA6 ASP 81 HB3 0.06 -0.06 0.22 -0.04 2.70 2.88 3hsfA6 SER 82 H 0.08 0.25 0.40 -0.55 8.46 8.64 3hsfA6 SER 82 HA 0.16 0.18 0.87 -0.75 4.49 4.93 3hsfA6 SER 82 HB2 0.23 -0.05 0.20 -0.04 3.95 4.28 3hsfA6 SER 82 HB3 0.60 0.00 0.00 -0.04 3.93 4.49 3hsfA6 ARG 83 H 0.18 0.13 0.25 -0.55 8.46 8.46 3hsfA6 ARG 83 HA 0.08 -0.03 0.48 -0.75 4.34 4.12 3hsfA6 ARG 83 HB2 -0.06 0.20 -0.14 -0.04 1.90 1.86 3hsfA6 ARG 83 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.75 3hsfA6 ARG 83 HG2 0.03 0.04 0.11 -0.04 1.67 1.81 3hsfA6 ARG 83 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3hsfA6 ARG 83 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 3hsfA6 ARG 83 HD3 0.04 -0.04 0.12 -0.04 3.22 3.30 3hsfA6 TRP 84 H 0.18 0.26 0.18 -0.55 7.97 8.04 3hsfA6 TRP 84 HA -0.12 0.24 0.90 -0.75 4.62 4.88 3hsfA6 TRP 84 HB2 -0.21 -0.04 0.05 -0.04 3.23 2.98 3hsfA6 TRP 84 HB3 -0.38 -0.03 0.02 -0.04 3.23 2.80 3hsfA6 TRP 84 HD1 -0.03 -0.12 -0.47 -0.04 7.22 6.57 3hsfA6 TRP 84 HE1 0.00 -0.03 -0.10 -0.04 10.20 10.04 3hsfA6 TRP 84 HE3 0.25 -0.02 0.01 -0.04 7.59 7.80 3hsfA6 TRP 84 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.41 3hsfA6 TRP 84 HZ3 0.17 -0.00 -0.01 -0.04 7.13 7.25 3hsfA6 TRP 84 HH2 0.09 -0.00 -0.01 -0.04 7.19 7.22 3hsfA6 GLU 85 H -0.15 0.22 0.16 -0.55 8.60 8.29 3hsfA6 GLU 85 HA -0.39 0.33 0.65 -0.75 4.29 4.13 3hsfA6 GLU 85 HB2 -0.10 -0.04 -0.38 -0.04 2.09 1.54 3hsfA6 GLU 85 HB3 -0.05 -0.06 -0.12 -0.04 1.99 1.71 3hsfA6 GLU 85 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 3hsfA6 GLU 85 HG3 -0.13 0.18 0.28 -0.04 2.34 2.63 3hsfA6 PHE 86 H -0.19 0.49 0.25 -0.55 8.34 8.34 3hsfA6 PHE 86 HA 0.10 0.10 0.99 -0.75 4.62 5.07 3hsfA6 PHE 86 HB2 -0.33 -0.10 0.11 -0.04 3.15 2.80 3hsfA6 PHE 86 HB3 -0.11 0.06 0.03 -0.04 3.06 2.99 3hsfA6 PHE 86 HD2 -0.15 0.07 -0.04 -0.04 7.28 7.12 3hsfA6 PHE 86 HE2 0.14 0.01 -0.10 -0.04 7.38 7.40 3hsfA6 PHE 86 HZ -0.07 -0.01 -0.10 -0.04 7.32 7.10 3hsfA6 GLU 87 H 0.38 0.10 0.18 -0.55 8.60 8.71 3hsfA6 GLU 87 HA 0.32 0.25 0.95 -0.75 4.29 5.05 3hsfA6 GLU 87 HB2 0.10 -0.11 -0.21 -0.04 2.09 1.83 3hsfA6 GLU 87 HB3 0.02 0.11 -0.13 -0.04 1.99 1.96 3hsfA6 GLU 87 HG2 -0.00 0.13 0.06 -0.04 2.34 2.49 3hsfA6 GLU 87 HG3 0.04 0.01 0.28 -0.04 2.34 2.63 3hsfA6 ASN 88 H -0.16 0.27 0.19 -0.55 8.53 8.28 3hsfA6 ASN 88 HA -0.23 0.25 0.70 -0.75 4.76 4.73 3hsfA6 ASN 88 HB2 -0.65 -0.04 -0.01 -0.04 2.88 2.15 3hsfA6 ASN 88 HB3 -1.71 -0.04 -0.25 -0.04 2.79 0.75 3hsfA6 ASN 88 HD21 -0.26 0.02 -0.08 -0.04 7.03 6.66 3hsfA6 ASN 88 HD22 -0.35 0.01 -0.08 -0.04 7.74 7.27 3hsfA6 GLU 89 H -0.19 0.18 0.03 -0.55 8.60 8.07 3hsfA6 GLU 89 HA -0.06 0.00 0.41 -0.75 4.29 3.88 3hsfA6 GLU 89 HB2 -0.10 -0.06 -0.25 -0.04 2.09 1.64 3hsfA6 GLU 89 HB3 -0.05 0.06 0.38 -0.04 1.99 2.34 3hsfA6 GLU 89 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 3hsfA6 GLU 89 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.27 3hsfA6 ARG 90 H -0.05 0.57 0.04 -0.55 8.46 8.47 3hsfA6 ARG 90 HA 0.10 0.06 0.40 -0.75 4.34 4.15 3hsfA6 ARG 90 HB2 0.02 -0.02 -0.39 -0.04 1.90 1.47 3hsfA6 ARG 90 HB3 0.04 0.12 -0.04 -0.04 1.80 1.89 3hsfA6 ARG 90 HG2 0.10 -0.13 0.14 -0.04 1.67 1.74 3hsfA6 ARG 90 HG3 0.08 0.06 0.19 -0.04 1.67 1.97 3hsfA6 ARG 90 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 3hsfA6 ARG 90 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3hsfA6 HIS 91 H 0.29 0.08 0.11 -0.55 8.41 8.34 3hsfA6 HIS 91 HA 0.03 0.17 0.65 -0.75 4.63 4.72 3hsfA6 HIS 91 HB2 0.01 0.01 0.05 -0.04 3.26 3.29 3hsfA6 HIS 91 HB3 0.02 -0.10 0.14 -0.04 3.20 3.21 3hsfA6 HIS 91 HD2 0.03 -0.05 0.01 -0.04 6.97 6.91 3hsfA6 HIS 91 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 3hsfA6 ALA 92 H 0.12 0.12 0.07 -0.55 8.40 8.16 3hsfA6 ALA 92 HA 0.05 0.22 0.60 -0.75 4.34 4.45 3hsfA6 ALA 92 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40