============================================================================= 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 -4.801 8.245 -1.105 -99.200 -91.000 TRP 10 1.040 -5.391 6.977 -10.925 -99.200 -91.000 TRP6 10 1.020 -7.649 7.636 -10.490 -99.200 -91.000 PHE 21 1.000 12.365 0.539 -7.218 -99.200 -91.000 HIS 23 0.900 4.400 -3.063 -12.810 -99.200 -91.000 TRP 24 1.040 -1.434 1.914 -14.134 -99.200 -91.000 TRP6 24 1.020 -3.205 2.850 -15.447 -99.200 -91.000 PHE 39 1.000 5.991 2.648 -3.603 -99.200 -91.000 TYR 47 0.840 5.179 11.326 -5.316 -99.200 -91.000 PHE 48 1.000 1.038 10.404 0.964 -99.200 -91.000 HIS 50 0.900 7.389 12.873 9.399 -99.200 -91.000 PHE 53 1.000 5.026 0.141 6.368 -99.200 -91.000 PHE 56 1.000 -0.407 3.914 -1.194 -99.200 -91.000 TYR 63 0.840 -10.180 7.789 -1.183 -99.200 -91.000 TRP 65 1.040 -7.578 1.954 -5.935 -99.200 -91.000 TRP6 65 1.020 -6.712 0.835 -7.870 -99.200 -91.000 HIS 66 0.900 -11.749 -4.623 -2.128 -99.200 -91.000 TRP 84 1.040 3.569 -5.785 -0.217 -99.200 -91.000 TRP6 84 1.020 2.157 -5.462 1.694 -99.200 -91.000 PHE 86 1.000 -1.999 -2.641 -2.615 -99.200 -91.000 HIS 91 0.900 -21.870 -0.755 -8.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA12 ALA 1 HA 0.05 -0.03 0.18 -0.75 4.34 3.78 3hsfA12 ALA 1 HB3 0.04 -0.02 0.01 -0.04 1.41 1.41 3hsfA12 ARG 2 H 0.05 0.17 0.09 -0.55 8.46 8.22 3hsfA12 ARG 2 HA 0.07 0.15 0.68 -0.75 4.34 4.49 3hsfA12 ARG 2 HB2 0.06 -0.01 0.09 -0.04 1.90 1.99 3hsfA12 ARG 2 HB3 0.06 -0.01 -0.11 -0.04 1.80 1.71 3hsfA12 ARG 2 HG2 0.07 0.01 -0.10 -0.04 1.67 1.60 3hsfA12 ARG 2 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 3hsfA12 ARG 2 HD2 0.10 -0.02 -0.02 -0.04 3.22 3.24 3hsfA12 ARG 2 HD3 0.10 0.04 0.04 -0.04 3.22 3.36 3hsfA12 PRO 3 HA 0.09 0.16 0.61 -0.51 4.44 4.79 3hsfA12 PRO 3 HB2 -0.13 -0.27 0.12 -0.04 2.28 1.96 3hsfA12 PRO 3 HB3 0.10 0.15 0.11 -0.04 2.02 2.34 3hsfA12 PRO 3 HG2 -0.10 -0.09 0.17 -0.04 2.03 1.98 3hsfA12 PRO 3 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 3hsfA12 PRO 3 HD2 0.07 0.07 0.20 -0.04 3.68 3.97 3hsfA12 PRO 3 HD3 0.07 0.30 0.26 -0.04 3.65 4.25 3hsfA12 ALA 4 H 0.09 0.29 0.20 -0.55 8.40 8.43 3hsfA12 ALA 4 HA 0.03 0.10 0.34 -0.75 4.34 4.06 3hsfA12 ALA 4 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 3hsfA12 PHE 5 H 0.17 0.06 -0.34 -0.55 8.34 7.68 3hsfA12 PHE 5 HA 0.04 0.13 0.43 -0.75 4.62 4.46 3hsfA12 PHE 5 HB2 0.14 0.03 0.04 -0.04 3.15 3.32 3hsfA12 PHE 5 HB3 -0.11 -0.02 0.03 -0.04 3.06 2.92 3hsfA12 PHE 5 HD2 -0.06 0.00 -0.14 -0.04 7.28 7.04 3hsfA12 PHE 5 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 3hsfA12 PHE 5 HZ 0.15 0.04 -0.03 -0.04 7.32 7.44 3hsfA12 VAL 6 H -0.19 0.13 -0.15 -0.55 8.24 7.48 3hsfA12 VAL 6 HA -0.68 0.05 0.40 -0.75 4.13 3.14 3hsfA12 VAL 6 HB -0.26 0.12 0.09 -0.04 2.12 2.03 3hsfA12 VAL 6 HG13 -1.17 -0.00 0.00 -0.04 0.97 -0.24 3hsfA12 VAL 6 HG23 -0.52 -0.01 0.06 -0.04 0.95 0.44 3hsfA12 ASN 7 H -0.15 0.35 -0.37 -0.55 8.53 7.81 3hsfA12 ASN 7 HA 0.07 0.05 0.37 -0.75 4.76 4.50 3hsfA12 ASN 7 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 3hsfA12 ASN 7 HB3 0.02 0.02 -0.05 -0.04 2.79 2.75 3hsfA12 ASN 7 HD21 0.04 -0.02 -0.12 -0.04 7.03 6.89 3hsfA12 ASN 7 HD22 0.07 -0.03 -0.11 -0.04 7.74 7.63 3hsfA12 LYS 8 H -0.23 0.29 -0.41 -0.55 8.42 7.52 3hsfA12 LYS 8 HA -0.17 0.04 0.30 -0.75 4.32 3.74 3hsfA12 LYS 8 HB2 -0.15 0.02 0.10 -0.04 1.87 1.79 3hsfA12 LYS 8 HB3 -0.43 0.16 0.15 -0.04 1.79 1.63 3hsfA12 LYS 8 HG2 -0.43 -0.04 -0.01 -0.04 1.46 0.94 3hsfA12 LYS 8 HG3 -0.31 0.00 -0.02 -0.04 1.46 1.09 3hsfA12 LYS 8 HD2 -0.74 -0.04 -0.08 -0.04 1.69 0.79 3hsfA12 LYS 8 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.51 3hsfA12 LYS 8 HE2 -0.58 -0.07 -0.11 -0.04 2.99 2.19 3hsfA12 LYS 8 HE3 -0.68 0.19 -0.42 -0.04 2.99 2.04 3hsfA12 LEU 9 H -0.56 0.27 -0.54 -0.55 8.37 7.00 3hsfA12 LEU 9 HA -0.43 -0.00 0.44 -0.75 4.35 3.60 3hsfA12 LEU 9 HB2 -0.78 -0.01 0.07 -0.04 1.64 0.88 3hsfA12 LEU 9 HB3 -1.15 0.21 0.19 -0.04 1.64 0.84 3hsfA12 LEU 9 HG -0.57 -0.06 -0.22 -0.04 1.64 0.75 3hsfA12 LEU 9 HD13 -0.43 -0.01 -0.02 -0.04 0.93 0.43 3hsfA12 LEU 9 HD23 -0.97 -0.01 -0.05 -0.04 0.89 -0.19 3hsfA12 TRP 10 H -0.35 0.52 -0.11 -0.55 7.97 7.48 3hsfA12 TRP 10 HA 0.08 -0.04 0.63 -0.75 4.62 4.54 3hsfA12 TRP 10 HB2 0.04 0.08 0.22 -0.04 3.23 3.52 3hsfA12 TRP 10 HB3 0.13 -0.01 0.13 -0.04 3.23 3.43 3hsfA12 TRP 10 HD1 0.16 -0.01 -0.11 -0.04 7.22 7.22 3hsfA12 TRP 10 HE1 0.08 -0.04 -0.08 -0.04 10.20 10.13 3hsfA12 TRP 10 HE3 0.04 0.02 -0.04 -0.04 7.59 7.57 3hsfA12 TRP 10 HZ2 0.25 -0.02 -0.03 -0.04 7.44 7.60 3hsfA12 TRP 10 HZ3 0.04 -0.01 -0.05 -0.04 7.13 7.07 3hsfA12 TRP 10 HH2 0.08 0.00 -0.02 -0.04 7.19 7.21 3hsfA12 SER 11 H 0.06 0.10 -0.14 -0.55 8.46 7.93 3hsfA12 SER 11 HA 0.08 0.08 0.32 -0.75 4.49 4.21 3hsfA12 SER 11 HB2 0.04 -0.07 0.00 -0.04 3.95 3.88 3hsfA12 SER 11 HB3 0.05 0.27 -0.12 -0.04 3.93 4.09 3hsfA12 MET 12 H -0.18 0.32 0.03 -0.55 8.47 8.09 3hsfA12 MET 12 HA -0.19 0.13 0.57 -0.75 4.52 4.27 3hsfA12 MET 12 HB2 -1.22 0.02 0.05 -0.04 2.15 0.97 3hsfA12 MET 12 HB3 -0.46 0.05 0.15 -0.04 2.03 1.72 3hsfA12 MET 12 HG2 -0.33 0.01 0.01 -0.04 2.63 2.28 3hsfA12 MET 12 HG3 -0.96 0.01 -0.04 -0.04 2.56 1.53 3hsfA12 MET 12 HE3 -0.37 -0.02 -0.07 -0.04 2.10 1.59 3hsfA12 VAL 13 H -0.04 0.19 0.14 -0.55 8.24 7.97 3hsfA12 VAL 13 HA 0.07 0.14 0.49 -0.75 4.13 4.08 3hsfA12 VAL 13 HB 0.29 -0.08 0.13 -0.04 2.12 2.42 3hsfA12 VAL 13 HG13 0.28 -0.02 -0.18 -0.04 0.97 1.01 3hsfA12 VAL 13 HG23 -0.12 0.00 0.06 -0.04 0.95 0.85 3hsfA12 ASN 14 H 0.23 -0.02 -0.14 -0.55 8.53 8.05 3hsfA12 ASN 14 HA -0.02 0.16 0.58 -0.75 4.76 4.73 3hsfA12 ASN 14 HB2 0.34 -0.08 0.04 -0.04 2.88 3.13 3hsfA12 ASN 14 HB3 0.07 0.03 0.11 -0.04 2.79 2.97 3hsfA12 ASN 14 HD21 -1.08 -0.01 -0.02 -0.04 7.03 5.89 3hsfA12 ASN 14 HD22 -0.50 -0.04 -0.01 -0.04 7.74 7.14 3hsfA12 ASP 15 H 0.04 0.59 -0.42 -0.55 8.40 8.07 3hsfA12 ASP 15 HA 0.02 0.10 0.86 -0.75 4.63 4.85 3hsfA12 ASP 15 HB2 0.04 0.12 -0.22 -0.04 2.71 2.62 3hsfA12 ASP 15 HB3 0.06 0.04 -0.05 -0.04 2.70 2.70 3hsfA12 LYS 16 H 0.01 0.13 0.14 -0.55 8.42 8.15 3hsfA12 LYS 16 HA -0.01 0.07 0.41 -0.75 4.32 4.03 3hsfA12 LYS 16 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.88 3hsfA12 LYS 16 HB3 -0.01 0.01 0.13 -0.04 1.79 1.87 3hsfA12 LYS 16 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 3hsfA12 LYS 16 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 3hsfA12 LYS 16 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 3hsfA12 LYS 16 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 3hsfA12 LYS 16 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3hsfA12 LYS 16 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3hsfA12 SER 17 H 0.03 0.01 -0.27 -0.55 8.46 7.68 3hsfA12 SER 17 HA 0.03 0.05 0.63 -0.75 4.49 4.45 3hsfA12 SER 17 HB2 0.04 -0.02 0.12 -0.04 3.95 4.06 3hsfA12 SER 17 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 3hsfA12 ASN 18 H 0.09 0.11 0.17 -0.55 8.53 8.36 3hsfA12 ASN 18 HA 0.30 -0.06 0.34 -0.75 4.76 4.59 3hsfA12 ASN 18 HB2 0.18 0.24 0.19 -0.04 2.88 3.45 3hsfA12 ASN 18 HB3 0.27 -0.08 0.10 -0.04 2.79 3.04 3hsfA12 ASN 18 HD21 0.09 0.35 -0.01 -0.04 7.03 7.41 3hsfA12 ASN 18 HD22 0.17 -0.08 -0.08 -0.04 7.74 7.71 3hsfA12 GLU 19 H 0.00 0.07 -0.51 -0.55 8.60 7.61 3hsfA12 GLU 19 HA 0.01 0.30 0.48 -0.75 4.29 4.32 3hsfA12 GLU 19 HB2 -0.02 0.29 0.08 -0.04 2.09 2.40 3hsfA12 GLU 19 HB3 -0.05 -0.13 0.04 -0.04 1.99 1.81 3hsfA12 GLU 19 HG2 -0.02 -0.08 -0.07 -0.04 2.34 2.13 3hsfA12 GLU 19 HG3 0.01 0.06 0.13 -0.04 2.34 2.49 3hsfA12 LYS 20 H -0.25 0.03 -0.23 -0.55 8.42 7.41 3hsfA12 LYS 20 HA -0.26 0.19 0.62 -0.75 4.32 4.12 3hsfA12 LYS 20 HB2 -0.45 0.00 0.13 -0.04 1.87 1.50 3hsfA12 LYS 20 HB3 -0.29 0.01 0.03 -0.04 1.79 1.50 3hsfA12 LYS 20 HG2 -1.00 -0.07 -0.09 -0.04 1.46 0.25 3hsfA12 LYS 20 HG3 -1.73 0.00 -0.12 -0.04 1.46 -0.43 3hsfA12 LYS 20 HD2 -0.22 0.02 0.01 -0.04 1.69 1.46 3hsfA12 LYS 20 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.43 3hsfA12 LYS 20 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 3hsfA12 LYS 20 HE3 -0.27 -0.01 -0.02 -0.04 2.99 2.65 3hsfA12 PHE 21 H -0.09 0.36 -0.58 -0.55 8.34 7.47 3hsfA12 PHE 21 HA 0.01 0.08 0.87 -0.75 4.62 4.82 3hsfA12 PHE 21 HB2 0.19 0.09 0.02 -0.04 3.15 3.41 3hsfA12 PHE 21 HB3 0.27 -0.07 0.12 -0.04 3.06 3.35 3hsfA12 PHE 21 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 3hsfA12 PHE 21 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 3hsfA12 PHE 21 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.24 3hsfA12 ILE 22 H -0.02 0.25 -0.04 -0.55 8.25 7.89 3hsfA12 ILE 22 HA -0.08 0.17 0.65 -0.75 4.18 4.17 3hsfA12 ILE 22 HB -0.23 0.04 -0.08 -0.04 1.89 1.58 3hsfA12 ILE 22 HG12 0.03 0.00 -0.12 -0.04 1.49 1.36 3hsfA12 ILE 22 HG13 -0.14 0.05 0.16 -0.04 1.21 1.23 3hsfA12 ILE 22 HG23 0.20 0.08 0.11 -0.04 0.93 1.27 3hsfA12 ILE 22 HD13 -0.31 -0.03 -0.05 -0.04 0.88 0.45 3hsfA12 HIS 23 H 0.24 0.21 0.27 -0.55 8.41 8.58 3hsfA12 HIS 23 HA 0.18 0.24 0.72 -0.75 4.63 5.01 3hsfA12 HIS 23 HB2 0.09 -0.10 0.20 -0.04 3.26 3.41 3hsfA12 HIS 23 HB3 0.05 0.19 -0.02 -0.04 3.20 3.38 3hsfA12 HIS 23 HD2 0.03 0.01 -0.01 -0.04 6.97 6.95 3hsfA12 HIS 23 HE1 0.09 -0.11 -0.13 -0.04 7.75 7.55 3hsfA12 TRP 24 H 0.35 0.14 0.15 -0.55 7.97 8.06 3hsfA12 TRP 24 HA 0.09 0.32 0.73 -0.75 4.62 5.00 3hsfA12 TRP 24 HB2 0.01 0.05 0.03 -0.04 3.23 3.28 3hsfA12 TRP 24 HB3 0.05 -0.15 -0.00 -0.04 3.23 3.09 3hsfA12 TRP 24 HD1 0.09 -0.07 -0.37 -0.04 7.22 6.83 3hsfA12 TRP 24 HE1 0.13 -0.03 -0.17 -0.04 10.20 10.09 3hsfA12 TRP 24 HE3 0.04 0.02 -0.02 -0.04 7.59 7.58 3hsfA12 TRP 24 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.40 3hsfA12 TRP 24 HZ3 -0.02 0.05 0.00 -0.04 7.13 7.12 3hsfA12 TRP 24 HH2 -0.14 0.04 -0.00 -0.04 7.19 7.04 3hsfA12 SER 25 H 0.17 0.23 -0.00 -0.55 8.46 8.31 3hsfA12 SER 25 HA 0.01 0.14 0.39 -0.75 4.49 4.28 3hsfA12 SER 25 HB2 0.11 -0.12 0.10 -0.04 3.95 3.99 3hsfA12 SER 25 HB3 0.08 0.02 -0.01 -0.04 3.93 3.97 3hsfA12 THR 26 H 0.10 -0.07 0.03 -0.55 8.28 7.79 3hsfA12 THR 26 HA 0.07 0.21 0.53 -0.75 4.39 4.45 3hsfA12 THR 26 HB 0.05 -0.14 0.05 -0.04 4.32 4.24 3hsfA12 THR 26 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 3hsfA12 SER 27 H 0.07 0.12 0.14 -0.55 8.46 8.24 3hsfA12 SER 27 HA 0.06 0.12 0.45 -0.75 4.49 4.38 3hsfA12 SER 27 HB2 0.04 0.09 0.01 -0.04 3.95 4.05 3hsfA12 SER 27 HB3 0.03 0.03 0.11 -0.04 3.93 4.07 3hsfA12 GLY 28 H 0.12 -0.25 -0.43 -0.55 8.43 7.33 3hsfA12 GLY 28 HA2 0.17 -0.01 0.25 -0.51 4.01 3.91 3hsfA12 GLY 28 HA3 0.10 0.27 0.69 -0.51 4.01 4.56 3hsfA12 GLU 29 H -0.48 0.17 0.10 -0.55 8.60 7.84 3hsfA12 GLU 29 HA 0.07 0.03 0.26 -0.75 4.29 3.89 3hsfA12 GLU 29 HB2 -0.08 0.21 -0.41 -0.04 2.09 1.77 3hsfA12 GLU 29 HB3 -0.23 -0.06 0.13 -0.04 1.99 1.79 3hsfA12 GLU 29 HG2 -0.13 0.01 -0.06 -0.04 2.34 2.11 3hsfA12 GLU 29 HG3 -0.10 -0.01 0.01 -0.04 2.34 2.21 3hsfA12 SER 30 H -0.07 -0.02 -0.48 -0.55 8.46 7.35 3hsfA12 SER 30 HA 0.45 0.24 0.74 -0.75 4.49 5.16 3hsfA12 SER 30 HB2 0.10 -0.21 -0.05 -0.04 3.95 3.74 3hsfA12 SER 30 HB3 0.15 0.07 0.00 -0.04 3.93 4.12 3hsfA12 ILE 31 H 0.29 0.50 0.22 -0.55 8.25 8.71 3hsfA12 ILE 31 HA 0.12 0.33 1.02 -0.75 4.18 4.90 3hsfA12 ILE 31 HB -0.10 -0.06 0.01 -0.04 1.89 1.71 3hsfA12 ILE 31 HG12 -0.24 0.07 -0.22 -0.04 1.49 1.07 3hsfA12 ILE 31 HG13 -0.32 -0.15 -0.55 -0.04 1.21 0.16 3hsfA12 ILE 31 HG23 -0.09 0.05 0.01 -0.04 0.93 0.86 3hsfA12 ILE 31 HD13 -0.86 0.00 -0.12 -0.04 0.88 -0.14 3hsfA12 VAL 32 H 0.24 0.46 0.30 -0.55 8.24 8.69 3hsfA12 VAL 32 HA 0.25 0.16 0.95 -0.75 4.13 4.73 3hsfA12 VAL 32 HB 0.53 0.03 -0.07 -0.04 2.12 2.56 3hsfA12 VAL 32 HG13 0.22 0.01 -0.02 -0.04 0.97 1.14 3hsfA12 VAL 32 HG23 0.18 0.03 -0.33 -0.04 0.95 0.80 3hsfA12 VAL 33 H 0.20 0.40 0.16 -0.55 8.24 8.45 3hsfA12 VAL 33 HA -0.00 0.34 0.78 -0.75 4.13 4.50 3hsfA12 VAL 33 HB 0.28 -0.25 0.27 -0.04 2.12 2.38 3hsfA12 VAL 33 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 3hsfA12 VAL 33 HG23 -0.09 0.03 -0.27 -0.04 0.95 0.58 3hsfA12 PRO 34 HA 0.11 0.04 0.43 -0.51 4.44 4.51 3hsfA12 PRO 34 HB2 0.06 0.04 0.00 -0.04 2.28 2.33 3hsfA12 PRO 34 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 3hsfA12 PRO 34 HG2 -0.01 0.23 -0.01 -0.04 2.03 2.20 3hsfA12 PRO 34 HG3 -0.15 0.06 -0.08 -0.04 2.03 1.82 3hsfA12 PRO 34 HD2 0.00 0.21 -0.09 -0.04 3.68 3.76 3hsfA12 PRO 34 HD3 -0.14 0.13 -0.20 -0.04 3.65 3.40 3hsfA12 ASN 35 H 0.16 0.19 -0.35 -0.55 8.53 7.98 3hsfA12 ASN 35 HA 0.15 0.20 0.79 -0.75 4.76 5.14 3hsfA12 ASN 35 HB2 0.41 0.11 0.11 -0.04 2.88 3.47 3hsfA12 ASN 35 HB3 0.17 -0.22 0.13 -0.04 2.79 2.83 3hsfA12 ASN 35 HD21 0.18 0.06 -0.10 -0.04 7.03 7.14 3hsfA12 ASN 35 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 3hsfA12 ARG 36 H 0.17 0.55 0.18 -0.55 8.46 8.81 3hsfA12 ARG 36 HA 0.02 0.14 0.61 -0.75 4.34 4.36 3hsfA12 ARG 36 HB2 -0.08 0.07 0.09 -0.04 1.90 1.95 3hsfA12 ARG 36 HB3 -0.04 0.02 0.03 -0.04 1.80 1.77 3hsfA12 ARG 36 HG2 -0.29 -0.06 0.01 -0.04 1.67 1.29 3hsfA12 ARG 36 HG3 -0.31 0.04 0.10 -0.04 1.67 1.45 3hsfA12 ARG 36 HD2 -1.97 0.03 -0.03 -0.04 3.22 1.21 3hsfA12 ARG 36 HD3 -1.67 0.00 -0.05 -0.04 3.22 1.46 3hsfA12 GLU 37 H 0.07 0.15 -0.02 -0.55 8.60 8.25 3hsfA12 GLU 37 HA -0.02 0.08 0.42 -0.75 4.29 4.02 3hsfA12 GLU 37 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 3hsfA12 GLU 37 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 3hsfA12 GLU 37 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 3hsfA12 GLU 37 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 3hsfA12 ARG 38 H -0.04 0.08 -0.27 -0.55 8.46 7.68 3hsfA12 ARG 38 HA -0.19 0.12 0.55 -0.75 4.34 4.07 3hsfA12 ARG 38 HB2 -0.12 -0.04 0.08 -0.04 1.90 1.77 3hsfA12 ARG 38 HB3 -0.94 0.08 -0.08 -0.04 1.80 0.82 3hsfA12 ARG 38 HG2 -0.11 -0.00 0.01 -0.04 1.67 1.52 3hsfA12 ARG 38 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 3hsfA12 ARG 38 HD2 -0.32 0.02 -0.02 -0.04 3.22 2.86 3hsfA12 ARG 38 HD3 -0.24 -0.02 0.05 -0.04 3.22 2.96 3hsfA12 PHE 39 H -0.06 0.20 -0.28 -0.55 8.34 7.65 3hsfA12 PHE 39 HA -0.36 0.06 0.34 -0.75 4.62 3.91 3hsfA12 PHE 39 HB2 -0.02 0.18 0.21 -0.04 3.15 3.48 3hsfA12 PHE 39 HB3 -0.12 -0.08 0.32 -0.04 3.06 3.14 3hsfA12 PHE 39 HD2 -0.05 -0.04 -0.04 -0.04 7.28 7.11 3hsfA12 PHE 39 HE2 -0.19 0.03 -0.10 -0.04 7.38 7.08 3hsfA12 PHE 39 HZ -0.36 0.01 -0.13 -0.04 7.32 6.80 3hsfA12 VAL 40 H 0.12 0.45 0.01 -0.55 8.24 8.26 3hsfA12 VAL 40 HA -0.33 -0.07 0.39 -0.75 4.13 3.37 3hsfA12 VAL 40 HB 0.01 0.10 0.08 -0.04 2.12 2.27 3hsfA12 VAL 40 HG13 0.11 -0.01 0.00 -0.04 0.97 1.03 3hsfA12 VAL 40 HG23 0.16 0.05 0.11 -0.04 0.95 1.24 3hsfA12 GLN 41 H -0.14 0.20 -0.54 -0.55 8.47 7.46 3hsfA12 GLN 41 HA -0.08 -0.02 0.36 -0.75 4.36 3.87 3hsfA12 GLN 41 HB2 -0.18 0.13 0.20 -0.04 2.15 2.26 3hsfA12 GLN 41 HB3 -0.11 -0.02 0.01 -0.04 2.02 1.85 3hsfA12 GLN 41 HG2 -0.05 -0.09 0.10 -0.04 2.40 2.32 3hsfA12 GLN 41 HG3 -0.07 0.13 0.12 -0.04 2.39 2.53 3hsfA12 GLN 41 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 3hsfA12 GLN 41 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 3hsfA12 GLU 42 H -0.26 0.49 -0.08 -0.55 8.60 8.20 3hsfA12 GLU 42 HA -0.13 0.18 0.89 -0.75 4.29 4.47 3hsfA12 GLU 42 HB2 -0.15 0.01 0.15 -0.04 2.09 2.06 3hsfA12 GLU 42 HB3 -0.08 -0.02 0.20 -0.04 1.99 2.04 3hsfA12 GLU 42 HG2 -0.10 0.10 -0.28 -0.04 2.34 2.02 3hsfA12 GLU 42 HG3 -0.13 -0.02 -0.07 -0.04 2.34 2.08 3hsfA12 VAL 43 H -0.30 0.19 -0.24 -0.55 8.24 7.34 3hsfA12 VAL 43 HA -0.16 0.11 0.67 -0.75 4.13 4.00 3hsfA12 VAL 43 HB -1.37 -0.01 -0.13 -0.04 2.12 0.57 3hsfA12 VAL 43 HG13 -0.23 -0.01 -0.06 -0.04 0.97 0.64 3hsfA12 VAL 43 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.52 3hsfA12 LEU 44 H -0.42 0.27 0.19 -0.55 8.37 7.86 3hsfA12 LEU 44 HA -0.19 0.06 0.47 -0.75 4.35 3.93 3hsfA12 LEU 44 HB2 -0.17 -0.11 0.15 -0.04 1.64 1.47 3hsfA12 LEU 44 HB3 -0.10 0.19 0.20 -0.04 1.64 1.89 3hsfA12 LEU 44 HG 0.07 -0.01 -0.24 -0.04 1.64 1.42 3hsfA12 LEU 44 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 3hsfA12 LEU 44 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3hsfA12 PRO 45 HA -0.04 0.08 0.28 -0.51 4.44 4.25 3hsfA12 PRO 45 HB2 -0.10 0.06 -0.06 -0.04 2.28 2.14 3hsfA12 PRO 45 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.90 3hsfA12 PRO 45 HG2 -0.11 0.05 -0.02 -0.04 2.03 1.91 3hsfA12 PRO 45 HG3 -0.09 0.07 0.09 -0.04 2.03 2.05 3hsfA12 PRO 45 HD2 -0.17 -0.15 -0.05 -0.04 3.68 3.27 3hsfA12 PRO 45 HD3 -0.12 0.26 0.24 -0.04 3.65 3.99 3hsfA12 LYS 46 H -0.12 0.05 -0.76 -0.55 8.42 7.04 3hsfA12 LYS 46 HA -0.21 0.04 0.30 -0.75 4.32 3.70 3hsfA12 LYS 46 HB2 -0.14 -0.07 -0.14 -0.04 1.87 1.49 3hsfA12 LYS 46 HB3 -0.39 0.04 -0.10 -0.04 1.79 1.30 3hsfA12 LYS 46 HG2 -0.17 -0.00 -0.01 -0.04 1.46 1.24 3hsfA12 LYS 46 HG3 -0.28 -0.00 0.06 -0.04 1.46 1.20 3hsfA12 LYS 46 HD2 -0.14 -0.05 -0.16 -0.04 1.69 1.30 3hsfA12 LYS 46 HD3 -0.11 0.02 -0.07 -0.04 1.68 1.47 3hsfA12 LYS 46 HE2 -0.15 0.02 0.00 -0.04 2.99 2.82 3hsfA12 LYS 46 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.78 3hsfA12 TYR 47 H -0.04 0.14 -0.61 -0.55 8.29 7.22 3hsfA12 TYR 47 HA -0.23 0.17 0.90 -0.75 4.56 4.65 3hsfA12 TYR 47 HB2 -0.55 0.01 0.09 -0.04 3.06 2.57 3hsfA12 TYR 47 HB3 -0.61 -0.07 -0.02 -0.04 2.98 2.23 3hsfA12 TYR 47 HD2 -0.25 0.12 -0.05 -0.04 7.15 6.93 3hsfA12 TYR 47 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.60 3hsfA12 PHE 48 H -0.06 0.31 0.15 -0.55 8.34 8.19 3hsfA12 PHE 48 HA 0.02 0.13 0.65 -0.75 4.62 4.67 3hsfA12 PHE 48 HB2 -0.03 0.17 0.06 -0.04 3.15 3.31 3hsfA12 PHE 48 HB3 0.00 -0.39 0.18 -0.04 3.06 2.82 3hsfA12 PHE 48 HD2 0.00 0.04 0.03 -0.04 7.28 7.32 3hsfA12 PHE 48 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.34 3hsfA12 PHE 48 HZ 0.25 -0.00 -0.06 -0.04 7.32 7.47 3hsfA12 LYS 49 H 0.20 -0.07 0.17 -0.55 8.42 8.17 3hsfA12 LYS 49 HA -0.08 0.34 0.89 -0.75 4.32 4.71 3hsfA12 LYS 49 HB2 0.11 -0.08 0.13 -0.04 1.87 1.99 3hsfA12 LYS 49 HB3 0.16 0.01 -0.03 -0.04 1.79 1.89 3hsfA12 LYS 49 HG2 -0.01 0.14 -0.01 -0.04 1.46 1.54 3hsfA12 LYS 49 HG3 0.05 0.01 -0.07 -0.04 1.46 1.41 3hsfA12 LYS 49 HD2 0.13 -0.03 -0.02 -0.04 1.69 1.73 3hsfA12 LYS 49 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 3hsfA12 LYS 49 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 3hsfA12 LYS 49 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 3hsfA12 HIS 50 H 0.09 -0.04 0.14 -0.55 8.41 8.06 3hsfA12 HIS 50 HA -0.01 0.23 0.60 -0.75 4.63 4.70 3hsfA12 HIS 50 HB2 -0.02 -0.03 -0.00 -0.04 3.26 3.17 3hsfA12 HIS 50 HB3 -0.03 -0.02 0.17 -0.04 3.20 3.28 3hsfA12 HIS 50 HD2 0.00 -0.08 -0.23 -0.04 6.97 6.62 3hsfA12 HIS 50 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 3hsfA12 SER 51 H 0.02 0.03 -0.01 -0.55 8.46 7.96 3hsfA12 SER 51 HA -0.12 0.08 0.65 -0.75 4.49 4.35 3hsfA12 SER 51 HB2 -0.39 -0.10 0.15 -0.04 3.95 3.58 3hsfA12 SER 51 HB3 -0.55 0.06 0.13 -0.04 3.93 3.53 3hsfA12 ASN 52 H -0.13 0.23 0.19 -0.55 8.53 8.27 3hsfA12 ASN 52 HA -0.17 0.16 0.33 -0.75 4.76 4.33 3hsfA12 ASN 52 HB2 -0.31 -0.01 0.15 -0.04 2.88 2.67 3hsfA12 ASN 52 HB3 -0.85 -0.13 0.13 -0.04 2.79 1.90 3hsfA12 ASN 52 HD21 -0.16 -0.03 0.07 -0.04 7.03 6.87 3hsfA12 ASN 52 HD22 -0.09 0.07 0.03 -0.04 7.74 7.71 3hsfA12 PHE 53 H -0.48 0.21 0.16 -0.55 8.34 7.68 3hsfA12 PHE 53 HA 0.09 0.13 0.38 -0.75 4.62 4.46 3hsfA12 PHE 53 HB2 -0.07 0.04 0.03 -0.04 3.15 3.11 3hsfA12 PHE 53 HB3 -0.02 0.06 0.14 -0.04 3.06 3.20 3hsfA12 PHE 53 HD2 -0.01 0.05 -0.13 -0.04 7.28 7.15 3hsfA12 PHE 53 HE2 0.03 0.05 0.00 -0.04 7.38 7.43 3hsfA12 PHE 53 HZ 0.04 0.05 0.01 -0.04 7.32 7.38 3hsfA12 ALA 54 H -0.72 0.05 -0.37 -0.55 8.40 6.81 3hsfA12 ALA 54 HA 0.21 0.10 0.38 -0.75 4.34 4.27 3hsfA12 ALA 54 HB3 -0.10 0.03 0.03 -0.04 1.41 1.32 3hsfA12 SER 55 H -0.11 0.16 -0.26 -0.55 8.46 7.70 3hsfA12 SER 55 HA -0.06 0.06 0.39 -0.75 4.49 4.13 3hsfA12 SER 55 HB2 -0.11 -0.03 0.09 -0.04 3.95 3.86 3hsfA12 SER 55 HB3 -0.12 0.14 -0.01 -0.04 3.93 3.89 3hsfA12 PHE 56 H 0.14 0.31 -0.41 -0.55 8.34 7.83 3hsfA12 PHE 56 HA 0.05 0.03 0.36 -0.75 4.62 4.30 3hsfA12 PHE 56 HB2 0.09 0.03 0.04 -0.04 3.15 3.27 3hsfA12 PHE 56 HB3 0.07 0.13 0.12 -0.04 3.06 3.34 3hsfA12 PHE 56 HD2 0.15 -0.02 -0.03 -0.04 7.28 7.34 3hsfA12 PHE 56 HE2 -0.20 0.01 -0.07 -0.04 7.38 7.08 3hsfA12 PHE 56 HZ -0.29 0.02 -0.06 -0.04 7.32 6.95 3hsfA12 VAL 57 H 0.15 0.45 -0.18 -0.55 8.24 8.10 3hsfA12 VAL 57 HA 0.01 0.04 0.37 -0.75 4.13 3.80 3hsfA12 VAL 57 HB 0.12 0.10 0.10 -0.04 2.12 2.40 3hsfA12 VAL 57 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.03 3hsfA12 VAL 57 HG23 0.22 -0.01 0.02 -0.04 0.95 1.14 3hsfA12 ARG 58 H -0.01 0.37 -0.29 -0.55 8.46 7.98 3hsfA12 ARG 58 HA -0.04 0.04 0.38 -0.75 4.34 3.96 3hsfA12 ARG 58 HB2 -0.07 0.10 0.16 -0.04 1.90 2.05 3hsfA12 ARG 58 HB3 -0.10 -0.01 -0.03 -0.04 1.80 1.62 3hsfA12 ARG 58 HG2 -0.01 -0.00 0.01 -0.04 1.67 1.63 3hsfA12 ARG 58 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 3hsfA12 ARG 58 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.12 3hsfA12 ARG 58 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 3hsfA12 GLN 59 H -0.16 0.44 -0.26 -0.55 8.47 7.94 3hsfA12 GLN 59 HA -0.38 0.02 0.42 -0.75 4.36 3.66 3hsfA12 GLN 59 HB2 -0.34 0.17 0.16 -0.04 2.15 2.10 3hsfA12 GLN 59 HB3 -1.64 -0.07 -0.02 -0.04 2.02 0.25 3hsfA12 GLN 59 HG2 -0.29 0.19 0.07 -0.04 2.40 2.33 3hsfA12 GLN 59 HG3 -0.58 -0.04 -0.01 -0.04 2.39 1.72 3hsfA12 GLN 59 HE21 -0.24 0.00 -0.09 -0.04 6.97 6.60 3hsfA12 GLN 59 HE22 -0.25 -0.00 -0.04 -0.04 7.69 7.36 3hsfA12 LEU 60 H -0.18 0.47 -0.11 -0.55 8.37 8.00 3hsfA12 LEU 60 HA 0.22 -0.08 0.43 -0.75 4.35 4.18 3hsfA12 LEU 60 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 3hsfA12 LEU 60 HB3 0.24 0.03 -0.00 -0.04 1.64 1.86 3hsfA12 LEU 60 HG -0.50 0.01 0.05 -0.04 1.64 1.16 3hsfA12 LEU 60 HD13 -0.98 -0.02 -0.07 -0.04 0.93 -0.18 3hsfA12 LEU 60 HD23 -0.50 -0.02 -0.00 -0.04 0.89 0.32 3hsfA12 ASN 61 H -0.02 0.34 -0.42 -0.55 8.53 7.88 3hsfA12 ASN 61 HA -0.05 0.25 0.51 -0.75 4.76 4.71 3hsfA12 ASN 61 HB2 0.00 0.06 0.08 -0.04 2.88 2.98 3hsfA12 ASN 61 HB3 -0.05 0.02 -0.00 -0.04 2.79 2.72 3hsfA12 ASN 61 HD21 0.02 0.00 0.00 -0.04 7.03 7.02 3hsfA12 ASN 61 HD22 0.04 -0.07 0.02 -0.04 7.74 7.69 3hsfA12 MET 62 H -0.13 0.33 -0.28 -0.55 8.47 7.84 3hsfA12 MET 62 HA -0.16 0.08 0.57 -0.75 4.52 4.25 3hsfA12 MET 62 HB2 -0.38 0.09 0.21 -0.04 2.15 2.02 3hsfA12 MET 62 HB3 -0.50 -0.06 -0.00 -0.04 2.03 1.42 3hsfA12 MET 62 HG2 -0.16 -0.00 0.03 -0.04 2.63 2.46 3hsfA12 MET 62 HG3 -0.18 0.06 0.00 -0.04 2.56 2.41 3hsfA12 MET 62 HE3 -0.20 0.00 0.02 -0.04 2.10 1.88 3hsfA12 TYR 63 H -0.02 0.29 -0.15 -0.55 8.29 7.86 3hsfA12 TYR 63 HA 0.00 0.12 0.70 -0.75 4.56 4.63 3hsfA12 TYR 63 HB2 0.17 0.01 0.16 -0.04 3.06 3.37 3hsfA12 TYR 63 HB3 0.12 -0.04 0.03 -0.04 2.98 3.05 3hsfA12 TYR 63 HD2 0.01 0.10 -0.01 -0.04 7.15 7.21 3hsfA12 TYR 63 HE2 -0.28 -0.02 -0.01 -0.04 6.85 6.50 3hsfA12 GLY 64 H 0.11 0.35 -0.01 -0.55 8.43 8.33 3hsfA12 GLY 64 HA2 -0.15 0.06 0.25 -0.51 4.01 3.65 3hsfA12 GLY 64 HA3 -0.11 0.03 0.55 -0.51 4.01 3.97 3hsfA12 TRP 65 H 0.24 -0.01 0.21 -0.55 7.97 7.86 3hsfA12 TRP 65 HA 0.05 -0.03 0.52 -0.75 4.62 4.40 3hsfA12 TRP 65 HB2 0.04 -0.04 0.29 -0.04 3.23 3.47 3hsfA12 TRP 65 HB3 0.14 0.07 0.04 -0.04 3.23 3.43 3hsfA12 TRP 65 HD1 0.04 -0.03 0.08 -0.04 7.22 7.26 3hsfA12 TRP 65 HE1 -0.05 -0.01 -0.03 -0.04 10.20 10.06 3hsfA12 TRP 65 HE3 0.13 0.12 -0.14 -0.04 7.59 7.66 3hsfA12 TRP 65 HZ2 0.24 -0.02 -0.09 -0.04 7.44 7.53 3hsfA12 TRP 65 HZ3 0.01 -0.05 -0.46 -0.04 7.13 6.59 3hsfA12 TRP 65 HH2 -0.14 -0.23 -0.41 -0.04 7.19 6.36 3hsfA12 HIS 66 H 0.27 0.29 0.32 -0.55 8.41 8.74 3hsfA12 HIS 66 HA 0.08 0.16 0.63 -0.75 4.63 4.76 3hsfA12 HIS 66 HB2 0.05 0.00 -0.02 -0.04 3.26 3.26 3hsfA12 HIS 66 HB3 0.01 -0.15 0.17 -0.04 3.20 3.19 3hsfA12 HIS 66 HD2 -0.04 -0.15 -0.05 -0.04 6.97 6.69 3hsfA12 HIS 66 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 3hsfA12 LYS 67 H 0.11 0.10 0.18 -0.55 8.42 8.26 3hsfA12 LYS 67 HA -0.57 0.18 0.85 -0.75 4.32 4.03 3hsfA12 LYS 67 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 3hsfA12 LYS 67 HB3 -0.09 -0.03 0.01 -0.04 1.79 1.63 3hsfA12 LYS 67 HG2 -0.24 -0.03 0.03 -0.04 1.46 1.17 3hsfA12 LYS 67 HG3 -0.14 0.05 -0.02 -0.04 1.46 1.30 3hsfA12 LYS 67 HD2 0.17 -0.00 -0.03 -0.04 1.69 1.79 3hsfA12 LYS 67 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3hsfA12 LYS 67 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3hsfA12 LYS 67 HE3 0.30 -0.01 -0.03 -0.04 2.99 3.21 3hsfA12 VAL 68 H -0.02 0.14 0.20 -0.55 8.24 8.02 3hsfA12 VAL 68 HA -0.04 0.23 0.54 -0.75 4.13 4.10 3hsfA12 VAL 68 HB -0.06 -0.24 0.18 -0.04 2.12 1.96 3hsfA12 VAL 68 HG13 -0.12 0.06 0.05 -0.04 0.97 0.92 3hsfA12 VAL 68 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.68 3hsfA12 GLN 69 H -0.04 0.12 0.14 -0.55 8.47 8.15 3hsfA12 GLN 69 HA -0.07 0.16 0.46 -0.75 4.36 4.16 3hsfA12 GLN 69 HB2 -0.03 -0.16 0.09 -0.04 2.15 2.01 3hsfA12 GLN 69 HB3 -0.04 0.09 -0.03 -0.04 2.02 2.00 3hsfA12 GLN 69 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.39 3hsfA12 GLN 69 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 3hsfA12 GLN 69 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3hsfA12 GLN 69 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3hsfA12 ASP 70 H -0.05 -0.06 -0.05 -0.55 8.40 7.69 3hsfA12 ASP 70 HA -0.04 -0.14 0.32 -0.75 4.63 4.01 3hsfA12 ASP 70 HB2 -0.04 -0.05 -0.34 -0.04 2.71 2.25 3hsfA12 ASP 70 HB3 -0.04 0.24 0.28 -0.04 2.70 3.14 3hsfA12 VAL 71 H -0.03 -0.25 0.08 -0.55 8.24 7.49 3hsfA12 VAL 71 HA -0.03 0.25 0.67 -0.75 4.13 4.27 3hsfA12 VAL 71 HB -0.02 0.05 -0.04 -0.04 2.12 2.06 3hsfA12 VAL 71 HG13 -0.04 0.04 -0.27 -0.04 0.97 0.67 3hsfA12 VAL 71 HG23 -0.03 -0.06 -0.07 -0.04 0.95 0.75 3hsfA12 LYS 72 H -0.03 -0.12 0.16 -0.55 8.42 7.87 3hsfA12 LYS 72 HA -0.02 0.25 0.65 -0.75 4.32 4.45 3hsfA12 LYS 72 HB2 -0.02 -0.01 -0.24 -0.04 1.87 1.56 3hsfA12 LYS 72 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 3hsfA12 LYS 72 HG2 -0.02 0.06 0.16 -0.04 1.46 1.63 3hsfA12 LYS 72 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 3hsfA12 LYS 72 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.64 3hsfA12 LYS 72 HD3 -0.02 0.04 0.15 -0.04 1.68 1.82 3hsfA12 LYS 72 HE2 -0.01 0.02 0.04 -0.04 2.99 2.99 3hsfA12 LYS 72 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3hsfA12 SER 73 H -0.03 -0.23 0.06 -0.55 8.46 7.71 3hsfA12 SER 73 HA -0.03 0.27 0.68 -0.75 4.49 4.66 3hsfA12 SER 73 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 3hsfA12 SER 73 HB3 -0.05 -0.13 0.23 -0.04 3.93 3.95 3hsfA12 GLY 74 H -0.05 0.03 0.08 -0.55 8.43 7.94 3hsfA12 GLY 74 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 3hsfA12 GLY 74 HA3 -0.04 0.10 0.32 -0.51 4.01 3.89 3hsfA12 SER 75 H -0.06 0.04 -0.21 -0.55 8.46 7.69 3hsfA12 SER 75 HA -0.03 0.13 0.61 -0.75 4.49 4.45 3hsfA12 SER 75 HB2 -0.03 0.00 0.08 -0.04 3.95 3.97 3hsfA12 SER 75 HB3 -0.03 0.24 -0.28 -0.04 3.93 3.82 3hsfA12 MET 76 H -0.04 0.18 -0.10 -0.55 8.47 7.96 3hsfA12 MET 76 HA -0.05 0.27 0.76 -0.75 4.52 4.75 3hsfA12 MET 76 HB2 -0.08 0.04 0.17 -0.04 2.15 2.23 3hsfA12 MET 76 HB3 -0.11 0.00 -0.05 -0.04 2.03 1.83 3hsfA12 MET 76 HG2 -0.07 -0.09 -0.03 -0.04 2.63 2.40 3hsfA12 MET 76 HG3 -0.05 0.03 -0.05 -0.04 2.56 2.45 3hsfA12 MET 76 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.95 3hsfA12 LEU 77 H -0.03 0.17 -0.33 -0.55 8.37 7.64 3hsfA12 LEU 77 HA -0.01 0.06 0.58 -0.75 4.35 4.22 3hsfA12 LEU 77 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 3hsfA12 LEU 77 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 3hsfA12 LEU 77 HG -0.02 -0.11 -0.11 -0.04 1.64 1.37 3hsfA12 LEU 77 HD13 -0.02 0.03 -0.00 -0.04 0.93 0.89 3hsfA12 LEU 77 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3hsfA12 SER 78 H -0.01 0.22 0.15 -0.55 8.46 8.27 3hsfA12 SER 78 HA -0.00 -0.02 0.35 -0.75 4.49 4.06 3hsfA12 SER 78 HB2 -0.00 0.14 -0.29 -0.04 3.95 3.75 3hsfA12 SER 78 HB3 -0.00 -0.01 0.16 -0.04 3.93 4.03 3hsfA12 ASN 79 H -0.01 0.18 0.01 -0.55 8.53 8.17 3hsfA12 ASN 79 HA -0.01 0.15 0.67 -0.75 4.76 4.82 3hsfA12 ASN 79 HB2 -0.03 -0.10 -0.41 -0.04 2.88 2.30 3hsfA12 ASN 79 HB3 -0.03 0.02 -0.20 -0.04 2.79 2.54 3hsfA12 ASN 79 HD21 -0.01 -0.21 0.15 -0.04 7.03 6.92 3hsfA12 ASN 79 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 3hsfA12 ASN 80 H -0.00 0.18 0.09 -0.55 8.53 8.25 3hsfA12 ASN 80 HA 0.01 0.04 0.60 -0.75 4.76 4.66 3hsfA12 ASN 80 HB2 0.01 0.02 0.20 -0.04 2.88 3.07 3hsfA12 ASN 80 HB3 0.01 0.00 0.04 -0.04 2.79 2.81 3hsfA12 ASN 80 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 3hsfA12 ASN 80 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 3hsfA12 ASP 81 H 0.01 0.17 0.08 -0.55 8.40 8.11 3hsfA12 ASP 81 HA 0.01 0.01 0.41 -0.75 4.63 4.31 3hsfA12 ASP 81 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.67 3hsfA12 ASP 81 HB3 -0.02 0.21 0.23 -0.04 2.70 3.08 3hsfA12 SER 82 H 0.06 0.20 0.10 -0.55 8.46 8.26 3hsfA12 SER 82 HA 0.13 0.22 0.84 -0.75 4.49 4.93 3hsfA12 SER 82 HB2 0.08 0.01 0.12 -0.04 3.95 4.12 3hsfA12 SER 82 HB3 0.11 0.04 0.26 -0.04 3.93 4.30 3hsfA12 ARG 83 H 0.02 0.20 -0.44 -0.55 8.46 7.69 3hsfA12 ARG 83 HA 0.27 0.36 0.99 -0.75 4.34 5.21 3hsfA12 ARG 83 HB2 0.12 0.04 -0.03 -0.04 1.90 1.99 3hsfA12 ARG 83 HB3 0.10 0.03 0.01 -0.04 1.80 1.90 3hsfA12 ARG 83 HG2 0.02 -0.13 -0.01 -0.04 1.67 1.51 3hsfA12 ARG 83 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.58 3hsfA12 ARG 83 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.13 3hsfA12 ARG 83 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 3hsfA12 TRP 84 H 0.44 0.40 0.29 -0.55 7.97 8.55 3hsfA12 TRP 84 HA 0.06 0.18 0.90 -0.75 4.62 5.01 3hsfA12 TRP 84 HB2 0.20 -0.02 0.04 -0.04 3.23 3.41 3hsfA12 TRP 84 HB3 0.32 0.04 -0.01 -0.04 3.23 3.54 3hsfA12 TRP 84 HD1 0.05 -0.05 -0.44 -0.04 7.22 6.73 3hsfA12 TRP 84 HE1 -0.01 -0.04 -0.14 -0.04 10.20 9.97 3hsfA12 TRP 84 HE3 0.05 0.04 -0.03 -0.04 7.59 7.61 3hsfA12 TRP 84 HZ2 -0.06 -0.01 -0.04 -0.04 7.44 7.28 3hsfA12 TRP 84 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.10 3hsfA12 TRP 84 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 3hsfA12 GLU 85 H 0.14 0.22 0.11 -0.55 8.60 8.52 3hsfA12 GLU 85 HA 0.29 0.17 0.95 -0.75 4.29 4.94 3hsfA12 GLU 85 HB2 0.12 0.04 0.01 -0.04 2.09 2.22 3hsfA12 GLU 85 HB3 0.11 -0.00 -0.13 -0.04 1.99 1.93 3hsfA12 GLU 85 HG2 -0.01 -0.04 0.20 -0.04 2.34 2.45 3hsfA12 GLU 85 HG3 0.01 -0.02 0.16 -0.04 2.34 2.45 3hsfA12 PHE 86 H 0.54 0.38 0.15 -0.55 8.34 8.86 3hsfA12 PHE 86 HA 0.19 0.25 0.75 -0.75 4.62 5.06 3hsfA12 PHE 86 HB2 0.11 -0.10 0.12 -0.04 3.15 3.25 3hsfA12 PHE 86 HB3 0.27 0.10 0.01 -0.04 3.06 3.40 3hsfA12 PHE 86 HD2 0.14 0.02 -0.15 -0.04 7.28 7.25 3hsfA12 PHE 86 HE2 0.13 -0.05 -0.10 -0.04 7.38 7.33 3hsfA12 PHE 86 HZ 0.08 -0.06 -0.06 -0.04 7.32 7.24 3hsfA12 GLU 87 H 0.23 0.17 -0.08 -0.55 8.60 8.38 3hsfA12 GLU 87 HA 0.21 0.16 0.90 -0.75 4.29 4.81 3hsfA12 GLU 87 HB2 0.09 -0.04 -0.16 -0.04 2.09 1.94 3hsfA12 GLU 87 HB3 0.08 0.03 -0.12 -0.04 1.99 1.93 3hsfA12 GLU 87 HG2 0.03 0.14 0.12 -0.04 2.34 2.59 3hsfA12 GLU 87 HG3 0.08 0.01 0.11 -0.04 2.34 2.50 3hsfA12 ASN 88 H 0.03 0.18 0.19 -0.55 8.53 8.38 3hsfA12 ASN 88 HA -0.09 0.13 0.90 -0.75 4.76 4.95 3hsfA12 ASN 88 HB2 -0.47 -0.13 0.06 -0.04 2.88 2.29 3hsfA12 ASN 88 HB3 -0.75 0.14 -0.03 -0.04 2.79 2.12 3hsfA12 ASN 88 HD21 -0.19 -0.06 -0.18 -0.04 7.03 6.56 3hsfA12 ASN 88 HD22 -0.10 0.01 -0.12 -0.04 7.74 7.49 3hsfA12 GLU 89 H -0.12 0.09 0.09 -0.55 8.60 8.11 3hsfA12 GLU 89 HA -0.04 0.19 0.71 -0.75 4.29 4.40 3hsfA12 GLU 89 HB2 0.10 0.03 0.04 -0.04 2.09 2.22 3hsfA12 GLU 89 HB3 -0.02 -0.13 -0.09 -0.04 1.99 1.71 3hsfA12 GLU 89 HG2 -0.05 0.03 -0.60 -0.04 2.34 1.67 3hsfA12 GLU 89 HG3 -0.24 0.03 -0.09 -0.04 2.34 2.00 3hsfA12 ARG 90 H -0.06 0.14 0.13 -0.55 8.46 8.11 3hsfA12 ARG 90 HA -0.09 0.08 0.42 -0.75 4.34 3.99 3hsfA12 ARG 90 HB2 -0.10 -0.06 -0.15 -0.04 1.90 1.55 3hsfA12 ARG 90 HB3 -0.02 0.11 0.24 -0.04 1.80 2.09 3hsfA12 ARG 90 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 3hsfA12 ARG 90 HG3 0.02 0.03 -0.10 -0.04 1.67 1.58 3hsfA12 ARG 90 HD2 0.01 0.02 0.00 -0.04 3.22 3.22 3hsfA12 ARG 90 HD3 -0.06 -0.01 0.05 -0.04 3.22 3.15 3hsfA12 HIS 91 H 0.06 0.38 0.21 -0.55 8.41 8.51 3hsfA12 HIS 91 HA -0.01 0.17 0.88 -0.75 4.63 4.93 3hsfA12 HIS 91 HB2 -0.02 -0.03 0.12 -0.04 3.26 3.29 3hsfA12 HIS 91 HB3 -0.01 0.01 0.22 -0.04 3.20 3.38 3hsfA12 HIS 91 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.83 3hsfA12 HIS 91 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 3hsfA12 ALA 92 H -0.01 0.14 -0.35 -0.55 8.40 7.63 3hsfA12 ALA 92 HA 0.03 0.09 0.21 -0.75 4.34 3.91 3hsfA12 ALA 92 HB3 0.00 0.06 -0.03 -0.04 1.41 1.40