============================================================================= 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 -4.192 7.435 -0.735 -99.200 -91.000 TRP 10 1.040 -5.549 9.377 -10.835 -99.200 -91.000 TRP6 10 1.020 -5.897 7.035 -10.443 -99.200 -91.000 PHE 21 1.000 12.032 2.139 -7.018 -99.200 -91.000 HIS 23 0.900 4.897 -3.475 -12.412 -99.200 -91.000 TRP 24 1.040 -0.899 1.916 -14.313 -99.200 -91.000 TRP6 24 1.020 -3.067 2.384 -13.400 -99.200 -91.000 PHE 39 1.000 6.378 3.410 -4.321 -99.200 -91.000 TYR 47 0.840 5.469 11.793 -5.520 -99.200 -91.000 PHE 48 1.000 1.084 12.831 -0.093 -99.200 -91.000 HIS 50 0.900 7.083 12.950 10.400 -99.200 -91.000 PHE 53 1.000 4.255 -0.461 6.599 -99.200 -91.000 PHE 56 1.000 -0.773 4.501 -1.461 -99.200 -91.000 TYR 63 0.840 -9.832 7.356 -1.088 -99.200 -91.000 TRP 65 1.040 -7.840 1.593 -5.616 -99.200 -91.000 TRP6 65 1.020 -6.855 0.650 -7.587 -99.200 -91.000 HIS 66 0.900 -12.534 -3.611 -1.863 -99.200 -91.000 TRP 84 1.040 3.549 -5.648 -0.292 -99.200 -91.000 TRP6 84 1.020 2.293 -5.206 1.700 -99.200 -91.000 PHE 86 1.000 -1.264 -2.328 -3.206 -99.200 -91.000 HIS 91 0.900 -20.240 -3.400 -8.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA14 ALA 1 HA 0.03 -0.06 0.18 -0.75 4.34 3.74 3hsfA14 ALA 1 HB3 0.03 -0.03 0.02 -0.04 1.41 1.39 3hsfA14 ARG 2 H 0.04 0.01 0.06 -0.55 8.46 8.03 3hsfA14 ARG 2 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 3hsfA14 ARG 2 HB2 0.04 0.23 -0.33 -0.04 1.90 1.80 3hsfA14 ARG 2 HB3 0.05 -0.01 0.04 -0.04 1.80 1.84 3hsfA14 ARG 2 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.54 3hsfA14 ARG 2 HG3 0.05 0.01 -0.08 -0.04 1.67 1.61 3hsfA14 ARG 2 HD2 0.06 0.02 0.10 -0.04 3.22 3.35 3hsfA14 ARG 2 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 3hsfA14 PRO 3 HA 0.08 0.21 0.77 -0.51 4.44 5.00 3hsfA14 PRO 3 HB2 -0.12 -0.28 0.13 -0.04 2.28 1.97 3hsfA14 PRO 3 HB3 0.13 0.14 0.09 -0.04 2.02 2.34 3hsfA14 PRO 3 HG2 -0.09 -0.06 0.17 -0.04 2.03 2.01 3hsfA14 PRO 3 HG3 0.00 0.13 0.09 -0.04 2.03 2.21 3hsfA14 PRO 3 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 3hsfA14 PRO 3 HD3 0.05 0.13 0.16 -0.04 3.65 3.95 3hsfA14 ALA 4 H 0.08 0.34 0.16 -0.55 8.40 8.42 3hsfA14 ALA 4 HA 0.04 0.11 0.36 -0.75 4.34 4.10 3hsfA14 ALA 4 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 3hsfA14 PHE 5 H 0.13 0.06 -0.37 -0.55 8.34 7.61 3hsfA14 PHE 5 HA -0.17 0.13 0.45 -0.75 4.62 4.28 3hsfA14 PHE 5 HB2 -0.04 0.04 0.05 -0.04 3.15 3.16 3hsfA14 PHE 5 HB3 -0.15 -0.00 0.02 -0.04 3.06 2.90 3hsfA14 PHE 5 HD2 -0.36 0.02 -0.15 -0.04 7.28 6.75 3hsfA14 PHE 5 HE2 -0.66 -0.00 -0.10 -0.04 7.38 6.57 3hsfA14 PHE 5 HZ -2.78 0.02 0.03 -0.04 7.32 4.55 3hsfA14 VAL 6 H -0.24 0.15 -0.12 -0.55 8.24 7.48 3hsfA14 VAL 6 HA -0.66 0.04 0.40 -0.75 4.13 3.16 3hsfA14 VAL 6 HB -0.22 0.13 0.12 -0.04 2.12 2.10 3hsfA14 VAL 6 HG13 -0.23 0.00 -0.02 -0.04 0.97 0.69 3hsfA14 VAL 6 HG23 -0.58 0.00 0.06 -0.04 0.95 0.39 3hsfA14 ASN 7 H -0.22 0.38 -0.31 -0.55 8.53 7.83 3hsfA14 ASN 7 HA -0.23 0.03 0.40 -0.75 4.76 4.20 3hsfA14 ASN 7 HB2 -0.03 0.08 0.08 -0.04 2.88 2.96 3hsfA14 ASN 7 HB3 0.02 0.01 -0.02 -0.04 2.79 2.75 3hsfA14 ASN 7 HD21 0.08 0.01 -0.03 -0.04 7.03 7.05 3hsfA14 ASN 7 HD22 0.09 -0.00 -0.04 -0.04 7.74 7.75 3hsfA14 LYS 8 H -0.27 0.28 -0.47 -0.55 8.42 7.41 3hsfA14 LYS 8 HA -0.01 0.04 0.39 -0.75 4.32 3.99 3hsfA14 LYS 8 HB2 0.15 0.04 0.11 -0.04 1.87 2.13 3hsfA14 LYS 8 HB3 -0.50 0.16 0.23 -0.04 1.79 1.64 3hsfA14 LYS 8 HG2 -0.27 -0.04 -0.29 -0.04 1.46 0.82 3hsfA14 LYS 8 HG3 0.17 -0.01 0.02 -0.04 1.46 1.59 3hsfA14 LYS 8 HD2 -0.93 0.01 -0.02 -0.04 1.69 0.71 3hsfA14 LYS 8 HD3 -0.87 -0.02 -0.04 -0.04 1.68 0.71 3hsfA14 LYS 8 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.86 3hsfA14 LYS 8 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 3hsfA14 LEU 9 H -0.67 0.37 -0.41 -0.55 8.37 7.12 3hsfA14 LEU 9 HA -0.32 -0.00 0.41 -0.75 4.35 3.69 3hsfA14 LEU 9 HB2 -0.84 0.04 0.13 -0.04 1.64 0.92 3hsfA14 LEU 9 HB3 -1.56 0.09 0.17 -0.04 1.64 0.30 3hsfA14 LEU 9 HG -0.23 -0.05 -0.17 -0.04 1.64 1.14 3hsfA14 LEU 9 HD13 -0.30 -0.01 -0.02 -0.04 0.93 0.55 3hsfA14 LEU 9 HD23 -0.70 0.00 -0.04 -0.04 0.89 0.12 3hsfA14 TRP 10 H -0.82 0.40 -0.03 -0.55 7.97 6.98 3hsfA14 TRP 10 HA 0.16 -0.03 0.31 -0.75 4.62 4.31 3hsfA14 TRP 10 HB2 0.07 0.12 0.00 -0.04 3.23 3.38 3hsfA14 TRP 10 HB3 0.12 -0.02 0.08 -0.04 3.23 3.37 3hsfA14 TRP 10 HD1 0.06 0.00 -0.00 -0.04 7.22 7.24 3hsfA14 TRP 10 HE1 0.07 -0.02 -0.06 -0.04 10.20 10.14 3hsfA14 TRP 10 HE3 0.24 -0.03 -0.20 -0.04 7.59 7.55 3hsfA14 TRP 10 HZ2 0.18 0.00 -0.02 -0.04 7.44 7.56 3hsfA14 TRP 10 HZ3 0.33 -0.03 -0.09 -0.04 7.13 7.29 3hsfA14 TRP 10 HH2 0.52 -0.02 -0.03 -0.04 7.19 7.62 3hsfA14 SER 11 H 0.06 0.25 -0.91 -0.55 8.46 7.32 3hsfA14 SER 11 HA 0.19 0.07 0.62 -0.75 4.49 4.62 3hsfA14 SER 11 HB2 0.11 0.14 0.09 -0.04 3.95 4.24 3hsfA14 SER 11 HB3 0.14 0.02 -0.03 -0.04 3.93 4.02 3hsfA14 MET 12 H -0.05 0.48 0.07 -0.55 8.47 8.43 3hsfA14 MET 12 HA -0.04 0.11 0.73 -0.75 4.52 4.56 3hsfA14 MET 12 HB2 -0.13 0.01 0.06 -0.04 2.15 2.05 3hsfA14 MET 12 HB3 -0.04 -0.07 0.07 -0.04 2.03 1.95 3hsfA14 MET 12 HG2 -0.90 -0.00 -0.08 -0.04 2.63 1.60 3hsfA14 MET 12 HG3 -0.31 0.33 0.11 -0.04 2.56 2.65 3hsfA14 MET 12 HE3 -0.13 -0.02 -0.07 -0.04 2.10 1.84 3hsfA14 VAL 13 H 0.07 0.48 -0.05 -0.55 8.24 8.19 3hsfA14 VAL 13 HA -0.05 0.13 0.60 -0.75 4.13 4.06 3hsfA14 VAL 13 HB 0.06 0.02 -0.16 -0.04 2.12 2.00 3hsfA14 VAL 13 HG13 -0.74 -0.03 -0.11 -0.04 0.97 0.05 3hsfA14 VAL 13 HG23 -0.09 -0.02 -0.12 -0.04 0.95 0.68 3hsfA14 ASN 14 H 0.23 0.22 -0.33 -0.55 8.53 8.11 3hsfA14 ASN 14 HA 0.32 0.04 0.29 -0.75 4.76 4.66 3hsfA14 ASN 14 HB2 0.15 -0.02 -0.01 -0.04 2.88 2.96 3hsfA14 ASN 14 HB3 0.21 0.08 0.11 -0.04 2.79 3.15 3hsfA14 ASN 14 HD21 0.14 -0.14 -0.11 -0.04 7.03 6.87 3hsfA14 ASN 14 HD22 0.16 0.14 0.07 -0.04 7.74 8.06 3hsfA14 ASP 15 H 0.16 0.08 -0.84 -0.55 8.40 7.25 3hsfA14 ASP 15 HA 0.14 -0.07 -0.02 -0.75 4.63 3.94 3hsfA14 ASP 15 HB2 0.16 0.22 -0.10 -0.04 2.71 2.96 3hsfA14 ASP 15 HB3 0.11 -0.10 0.13 -0.04 2.70 2.81 3hsfA14 LYS 16 H 0.13 0.00 -0.19 -0.55 8.42 7.81 3hsfA14 LYS 16 HA 0.08 0.25 0.70 -0.75 4.32 4.59 3hsfA14 LYS 16 HB2 0.09 0.03 -0.03 -0.04 1.87 1.92 3hsfA14 LYS 16 HB3 0.09 -0.06 0.07 -0.04 1.79 1.86 3hsfA14 LYS 16 HG2 0.06 0.01 -0.11 -0.04 1.46 1.38 3hsfA14 LYS 16 HG3 0.06 0.04 0.04 -0.04 1.46 1.56 3hsfA14 LYS 16 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3hsfA14 LYS 16 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.68 3hsfA14 LYS 16 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 3hsfA14 LYS 16 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 3hsfA14 SER 17 H 0.12 -0.03 0.11 -0.55 8.46 8.11 3hsfA14 SER 17 HA 0.07 0.26 0.82 -0.75 4.49 4.89 3hsfA14 SER 17 HB2 0.11 0.03 0.01 -0.04 3.95 4.06 3hsfA14 SER 17 HB3 0.06 0.06 0.09 -0.04 3.93 4.10 3hsfA14 ASN 18 H 0.15 -0.09 -0.01 -0.55 8.53 8.03 3hsfA14 ASN 18 HA 0.23 0.26 0.63 -0.75 4.76 5.13 3hsfA14 ASN 18 HB2 0.23 0.02 0.13 -0.04 2.88 3.21 3hsfA14 ASN 18 HB3 0.36 -0.03 0.21 -0.04 2.79 3.29 3hsfA14 ASN 18 HD21 0.16 0.05 0.13 -0.04 7.03 7.33 3hsfA14 ASN 18 HD22 0.31 0.06 0.05 -0.04 7.74 8.13 3hsfA14 GLU 19 H 0.09 0.15 -0.98 -0.55 8.60 7.31 3hsfA14 GLU 19 HA 0.07 0.03 0.34 -0.75 4.29 3.97 3hsfA14 GLU 19 HB2 0.06 0.33 -0.03 -0.04 2.09 2.41 3hsfA14 GLU 19 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 3hsfA14 GLU 19 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 3hsfA14 GLU 19 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.29 3hsfA14 LYS 20 H -0.01 0.20 0.36 -0.55 8.42 8.42 3hsfA14 LYS 20 HA -0.22 0.02 0.38 -0.75 4.32 3.74 3hsfA14 LYS 20 HB2 -0.24 0.23 -0.36 -0.04 1.87 1.45 3hsfA14 LYS 20 HB3 -1.04 -0.07 -0.21 -0.04 1.79 0.43 3hsfA14 LYS 20 HG2 -0.45 -0.05 0.07 -0.04 1.46 0.99 3hsfA14 LYS 20 HG3 -0.24 0.03 0.09 -0.04 1.46 1.30 3hsfA14 LYS 20 HD2 -0.24 0.03 -0.04 -0.04 1.69 1.40 3hsfA14 LYS 20 HD3 -0.90 -0.04 -0.10 -0.04 1.68 0.60 3hsfA14 LYS 20 HE2 -0.20 -0.01 0.00 -0.04 2.99 2.74 3hsfA14 LYS 20 HE3 -0.12 -0.00 -0.01 -0.04 2.99 2.82 3hsfA14 PHE 21 H 0.06 0.35 0.23 -0.55 8.34 8.43 3hsfA14 PHE 21 HA 0.01 0.14 0.87 -0.75 4.62 4.90 3hsfA14 PHE 21 HB2 0.31 -0.05 0.29 -0.04 3.15 3.66 3hsfA14 PHE 21 HB3 0.21 -0.06 0.12 -0.04 3.06 3.28 3hsfA14 PHE 21 HD2 0.11 0.04 0.03 -0.04 7.28 7.41 3hsfA14 PHE 21 HE2 0.03 -0.00 -0.10 -0.04 7.38 7.27 3hsfA14 PHE 21 HZ 0.02 0.02 -0.09 -0.04 7.32 7.23 3hsfA14 ILE 22 H 0.19 0.06 0.19 -0.55 8.25 8.14 3hsfA14 ILE 22 HA -0.02 0.12 0.58 -0.75 4.18 4.11 3hsfA14 ILE 22 HB -0.64 -0.08 0.08 -0.04 1.89 1.21 3hsfA14 ILE 22 HG12 -0.29 0.04 -0.10 -0.04 1.49 1.10 3hsfA14 ILE 22 HG13 -0.32 0.02 0.02 -0.04 1.21 0.89 3hsfA14 ILE 22 HG23 -0.04 -0.01 0.00 -0.04 0.93 0.84 3hsfA14 ILE 22 HD13 -0.43 -0.01 -0.12 -0.04 0.88 0.28 3hsfA14 HIS 23 H -0.07 0.22 0.25 -0.55 8.41 8.27 3hsfA14 HIS 23 HA 0.01 0.07 0.49 -0.75 4.63 4.45 3hsfA14 HIS 23 HB2 0.08 -0.05 0.11 -0.04 3.26 3.35 3hsfA14 HIS 23 HB3 0.02 0.17 -0.07 -0.04 3.20 3.28 3hsfA14 HIS 23 HD2 -0.08 -0.12 0.20 -0.04 6.97 6.92 3hsfA14 HIS 23 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 3hsfA14 TRP 24 H 0.37 0.14 0.15 -0.55 7.97 8.08 3hsfA14 TRP 24 HA -0.04 0.08 0.46 -0.75 4.62 4.37 3hsfA14 TRP 24 HB2 0.02 -0.05 0.08 -0.04 3.23 3.24 3hsfA14 TRP 24 HB3 0.03 -0.07 0.11 -0.04 3.23 3.26 3hsfA14 TRP 24 HD1 0.05 0.06 0.06 -0.04 7.22 7.35 3hsfA14 TRP 24 HE1 0.08 0.08 -0.23 -0.04 10.20 10.09 3hsfA14 TRP 24 HE3 0.13 -0.05 -0.13 -0.04 7.59 7.49 3hsfA14 TRP 24 HZ2 0.15 0.01 -0.12 -0.04 7.44 7.44 3hsfA14 TRP 24 HZ3 0.32 -0.01 -0.12 -0.04 7.13 7.28 3hsfA14 TRP 24 HH2 0.16 0.01 -0.08 -0.04 7.19 7.23 3hsfA14 SER 25 H 0.29 0.25 0.19 -0.55 8.46 8.65 3hsfA14 SER 25 HA -0.02 0.10 0.65 -0.75 4.49 4.47 3hsfA14 SER 25 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 3hsfA14 SER 25 HB3 0.12 0.10 0.39 -0.04 3.93 4.49 3hsfA14 THR 26 H 0.13 0.32 -0.50 -0.55 8.28 7.68 3hsfA14 THR 26 HA 0.09 -0.06 0.34 -0.75 4.39 4.00 3hsfA14 THR 26 HB 0.05 0.20 0.19 -0.04 4.32 4.72 3hsfA14 THR 26 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.17 3hsfA14 SER 27 H 0.04 0.09 0.05 -0.55 8.46 8.09 3hsfA14 SER 27 HA -0.06 -0.01 0.27 -0.75 4.49 3.94 3hsfA14 SER 27 HB2 0.00 0.22 0.17 -0.04 3.95 4.30 3hsfA14 SER 27 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 3hsfA14 GLY 28 H 0.11 -0.08 -0.47 -0.55 8.43 7.44 3hsfA14 GLY 28 HA2 0.42 -0.07 0.20 -0.51 4.01 4.05 3hsfA14 GLY 28 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 3hsfA14 GLU 29 H 0.17 0.13 0.07 -0.55 8.60 8.42 3hsfA14 GLU 29 HA 0.11 -0.00 0.40 -0.75 4.29 4.04 3hsfA14 GLU 29 HB2 0.12 0.12 0.45 -0.04 2.09 2.74 3hsfA14 GLU 29 HB3 0.08 -0.07 0.06 -0.04 1.99 2.02 3hsfA14 GLU 29 HG2 0.07 -0.12 -0.57 -0.04 2.34 1.67 3hsfA14 GLU 29 HG3 0.07 0.40 -0.30 -0.04 2.34 2.47 3hsfA14 SER 30 H 0.23 0.52 -0.03 -0.55 8.46 8.63 3hsfA14 SER 30 HA 0.42 0.03 0.65 -0.75 4.49 4.84 3hsfA14 SER 30 HB2 0.11 0.03 -0.14 -0.04 3.95 3.91 3hsfA14 SER 30 HB3 0.22 0.12 0.15 -0.04 3.93 4.39 3hsfA14 ILE 31 H 0.22 0.47 0.26 -0.55 8.25 8.65 3hsfA14 ILE 31 HA -0.24 0.15 0.80 -0.75 4.18 4.13 3hsfA14 ILE 31 HB -0.17 -0.06 0.10 -0.04 1.89 1.72 3hsfA14 ILE 31 HG12 -0.66 0.02 -0.12 -0.04 1.49 0.69 3hsfA14 ILE 31 HG13 -0.06 -0.07 -0.10 -0.04 1.21 0.93 3hsfA14 ILE 31 HG23 -0.40 0.01 -0.15 -0.04 0.93 0.35 3hsfA14 ILE 31 HD13 -0.70 0.00 -0.05 -0.04 0.88 0.09 3hsfA14 VAL 32 H -0.39 0.52 0.20 -0.55 8.24 8.02 3hsfA14 VAL 32 HA -0.24 0.19 0.97 -0.75 4.13 4.29 3hsfA14 VAL 32 HB -0.59 0.10 0.09 -0.04 2.12 1.68 3hsfA14 VAL 32 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3hsfA14 VAL 32 HG23 -0.12 0.02 -0.26 -0.04 0.95 0.55 3hsfA14 VAL 33 H -0.20 0.47 0.09 -0.55 8.24 8.05 3hsfA14 VAL 33 HA -0.08 0.21 0.83 -0.75 4.13 4.34 3hsfA14 VAL 33 HB -0.02 -0.13 0.22 -0.04 2.12 2.15 3hsfA14 VAL 33 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.58 3hsfA14 VAL 33 HG23 -0.43 0.01 -0.17 -0.04 0.95 0.32 3hsfA14 PRO 34 HA 0.07 0.09 0.50 -0.51 4.44 4.60 3hsfA14 PRO 34 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 3hsfA14 PRO 34 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 3hsfA14 PRO 34 HG2 -0.06 0.10 0.14 -0.04 2.03 2.17 3hsfA14 PRO 34 HG3 -0.30 0.06 0.08 -0.04 2.03 1.83 3hsfA14 PRO 34 HD2 0.06 0.02 0.15 -0.04 3.68 3.88 3hsfA14 PRO 34 HD3 0.34 0.40 0.21 -0.04 3.65 4.56 3hsfA14 ASN 35 H 0.07 0.16 -0.22 -0.55 8.53 8.00 3hsfA14 ASN 35 HA 0.11 0.16 0.74 -0.75 4.76 5.01 3hsfA14 ASN 35 HB2 0.20 -0.18 0.14 -0.04 2.88 2.99 3hsfA14 ASN 35 HB3 0.10 0.17 -0.05 -0.04 2.79 2.97 3hsfA14 ASN 35 HD21 0.03 -0.00 -0.00 -0.04 7.03 7.01 3hsfA14 ASN 35 HD22 -0.10 0.31 0.10 -0.04 7.74 8.01 3hsfA14 ARG 36 H 0.08 0.53 0.06 -0.55 8.46 8.58 3hsfA14 ARG 36 HA -0.04 0.07 0.50 -0.75 4.34 4.11 3hsfA14 ARG 36 HB2 -0.31 0.08 0.08 -0.04 1.90 1.71 3hsfA14 ARG 36 HB3 -0.28 0.01 0.05 -0.04 1.80 1.54 3hsfA14 ARG 36 HG2 -0.24 -0.06 0.02 -0.04 1.67 1.35 3hsfA14 ARG 36 HG3 -0.33 0.01 0.05 -0.04 1.67 1.36 3hsfA14 ARG 36 HD2 -1.97 0.04 -0.04 -0.04 3.22 1.21 3hsfA14 ARG 36 HD3 -0.85 -0.05 -0.02 -0.04 3.22 2.26 3hsfA14 GLU 37 H 0.06 0.13 -0.11 -0.55 8.60 8.13 3hsfA14 GLU 37 HA 0.01 0.07 0.42 -0.75 4.29 4.03 3hsfA14 GLU 37 HB2 0.06 -0.01 0.13 -0.04 2.09 2.23 3hsfA14 GLU 37 HB3 0.06 0.00 0.08 -0.04 1.99 2.09 3hsfA14 GLU 37 HG2 0.03 0.05 -0.16 -0.04 2.34 2.22 3hsfA14 GLU 37 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 3hsfA14 ARG 38 H 0.08 0.11 -0.19 -0.55 8.46 7.91 3hsfA14 ARG 38 HA -0.02 0.13 0.50 -0.75 4.34 4.19 3hsfA14 ARG 38 HB2 0.21 -0.02 0.07 -0.04 1.90 2.11 3hsfA14 ARG 38 HB3 0.23 0.08 -0.08 -0.04 1.80 1.98 3hsfA14 ARG 38 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.62 3hsfA14 ARG 38 HG3 0.11 0.02 -0.01 -0.04 1.67 1.75 3hsfA14 ARG 38 HD2 0.21 0.04 -0.03 -0.04 3.22 3.40 3hsfA14 ARG 38 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 3hsfA14 PHE 39 H 0.05 0.22 -0.29 -0.55 8.34 7.77 3hsfA14 PHE 39 HA -1.04 0.11 0.33 -0.75 4.62 3.27 3hsfA14 PHE 39 HB2 -0.12 0.07 0.13 -0.04 3.15 3.19 3hsfA14 PHE 39 HB3 -0.18 -0.06 0.23 -0.04 3.06 3.01 3hsfA14 PHE 39 HD2 -0.18 -0.02 0.00 -0.04 7.28 7.04 3hsfA14 PHE 39 HE2 -0.26 0.04 -0.04 -0.04 7.38 7.08 3hsfA14 PHE 39 HZ -0.32 0.04 -0.09 -0.04 7.32 6.91 3hsfA14 VAL 40 H 0.06 0.46 -0.04 -0.55 8.24 8.17 3hsfA14 VAL 40 HA -0.35 -0.05 0.43 -0.75 4.13 3.41 3hsfA14 VAL 40 HB -0.02 0.10 0.13 -0.04 2.12 2.29 3hsfA14 VAL 40 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 3hsfA14 VAL 40 HG23 0.06 0.04 0.10 -0.04 0.95 1.11 3hsfA14 GLN 41 H -0.12 0.29 -0.28 -0.55 8.47 7.81 3hsfA14 GLN 41 HA -0.08 0.01 0.43 -0.75 4.36 3.97 3hsfA14 GLN 41 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 3hsfA14 GLN 41 HB3 -0.07 0.07 0.05 -0.04 2.02 2.02 3hsfA14 GLN 41 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.35 3hsfA14 GLN 41 HG3 -0.05 0.02 0.17 -0.04 2.39 2.49 3hsfA14 GLN 41 HE21 -0.03 0.02 0.07 -0.04 6.97 6.99 3hsfA14 GLN 41 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 3hsfA14 GLU 42 H -0.33 0.35 -0.51 -0.55 8.60 7.56 3hsfA14 GLU 42 HA -0.14 0.16 0.86 -0.75 4.29 4.41 3hsfA14 GLU 42 HB2 -0.35 0.09 0.09 -0.04 2.09 1.88 3hsfA14 GLU 42 HB3 -0.11 -0.04 0.19 -0.04 1.99 1.99 3hsfA14 GLU 42 HG2 -0.10 -0.13 -0.54 -0.04 2.34 1.53 3hsfA14 GLU 42 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.16 3hsfA14 VAL 43 H -0.37 0.13 -0.02 -0.55 8.24 7.43 3hsfA14 VAL 43 HA -0.18 0.12 0.67 -0.75 4.13 3.99 3hsfA14 VAL 43 HB -1.69 -0.01 -0.03 -0.04 2.12 0.34 3hsfA14 VAL 43 HG13 -0.30 -0.03 0.01 -0.04 0.97 0.61 3hsfA14 VAL 43 HG23 -0.54 0.01 -0.15 -0.04 0.95 0.23 3hsfA14 LEU 44 H -0.45 0.28 0.29 -0.55 8.37 7.95 3hsfA14 LEU 44 HA -0.12 0.03 0.48 -0.75 4.35 3.98 3hsfA14 LEU 44 HB2 -0.21 -0.11 0.15 -0.04 1.64 1.43 3hsfA14 LEU 44 HB3 -0.11 0.19 0.17 -0.04 1.64 1.85 3hsfA14 LEU 44 HG 0.04 -0.00 -0.26 -0.04 1.64 1.37 3hsfA14 LEU 44 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3hsfA14 LEU 44 HD23 -0.03 -0.04 -0.32 -0.04 0.89 0.45 3hsfA14 PRO 45 HA 0.06 0.24 0.43 -0.51 4.44 4.66 3hsfA14 PRO 45 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.27 3hsfA14 PRO 45 HB3 0.01 -0.08 0.12 -0.04 2.02 2.02 3hsfA14 PRO 45 HG2 -0.06 0.07 -0.08 -0.04 2.03 1.92 3hsfA14 PRO 45 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 3hsfA14 PRO 45 HD2 -0.14 -0.14 -0.08 -0.04 3.68 3.27 3hsfA14 PRO 45 HD3 -0.10 0.29 0.25 -0.04 3.65 4.05 3hsfA14 LYS 46 H 0.01 0.04 -0.72 -0.55 8.42 7.20 3hsfA14 LYS 46 HA -0.06 0.03 0.29 -0.75 4.32 3.82 3hsfA14 LYS 46 HB2 -0.01 -0.06 -0.05 -0.04 1.87 1.71 3hsfA14 LYS 46 HB3 0.06 0.06 -0.06 -0.04 1.79 1.81 3hsfA14 LYS 46 HG2 -0.12 -0.04 -0.01 -0.04 1.46 1.26 3hsfA14 LYS 46 HG3 -0.14 0.01 0.08 -0.04 1.46 1.37 3hsfA14 LYS 46 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.54 3hsfA14 LYS 46 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 3hsfA14 LYS 46 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 3hsfA14 LYS 46 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.90 3hsfA14 TYR 47 H 0.30 0.23 -0.48 -0.55 8.29 7.78 3hsfA14 TYR 47 HA -0.11 0.13 0.82 -0.75 4.56 4.65 3hsfA14 TYR 47 HB2 0.27 -0.02 0.20 -0.04 3.06 3.46 3hsfA14 TYR 47 HB3 0.03 -0.06 0.01 -0.04 2.98 2.92 3hsfA14 TYR 47 HD2 -0.01 0.10 -0.01 -0.04 7.15 7.20 3hsfA14 TYR 47 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 3hsfA14 PHE 48 H 0.50 0.27 0.17 -0.55 8.34 8.73 3hsfA14 PHE 48 HA 0.04 0.19 0.79 -0.75 4.62 4.88 3hsfA14 PHE 48 HB2 0.06 -0.03 0.02 -0.04 3.15 3.15 3hsfA14 PHE 48 HB3 0.05 -0.07 0.14 -0.04 3.06 3.13 3hsfA14 PHE 48 HD2 0.08 0.00 0.01 -0.04 7.28 7.33 3hsfA14 PHE 48 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 3hsfA14 PHE 48 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 3hsfA14 LYS 49 H 0.22 0.20 0.15 -0.55 8.42 8.43 3hsfA14 LYS 49 HA 0.11 0.15 0.79 -0.75 4.32 4.62 3hsfA14 LYS 49 HB2 0.00 -0.02 -0.00 -0.04 1.87 1.82 3hsfA14 LYS 49 HB3 0.04 -0.03 0.02 -0.04 1.79 1.77 3hsfA14 LYS 49 HG2 0.04 0.00 0.05 -0.04 1.46 1.51 3hsfA14 LYS 49 HG3 0.02 0.16 -0.57 -0.04 1.46 1.03 3hsfA14 LYS 49 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 3hsfA14 LYS 49 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 3hsfA14 LYS 49 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 3hsfA14 LYS 49 HE3 -0.04 0.18 -0.11 -0.04 2.99 2.98 3hsfA14 HIS 50 H 0.23 0.20 0.13 -0.55 8.41 8.43 3hsfA14 HIS 50 HA -0.02 0.02 0.31 -0.75 4.63 4.19 3hsfA14 HIS 50 HB2 0.01 0.20 -0.22 -0.04 3.26 3.21 3hsfA14 HIS 50 HB3 -0.01 -0.03 0.22 -0.04 3.20 3.34 3hsfA14 HIS 50 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.91 3hsfA14 HIS 50 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 3hsfA14 SER 51 H 0.08 0.04 -0.48 -0.55 8.46 7.55 3hsfA14 SER 51 HA -0.01 0.16 0.82 -0.75 4.49 4.71 3hsfA14 SER 51 HB2 0.07 -0.01 -0.15 -0.04 3.95 3.83 3hsfA14 SER 51 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.79 3hsfA14 ASN 52 H -0.11 0.13 0.17 -0.55 8.53 8.18 3hsfA14 ASN 52 HA -0.18 0.29 0.82 -0.75 4.76 4.93 3hsfA14 ASN 52 HB2 -0.37 0.00 0.03 -0.04 2.88 2.50 3hsfA14 ASN 52 HB3 -0.90 -0.12 0.14 -0.04 2.79 1.87 3hsfA14 ASN 52 HD21 -0.17 -0.07 0.10 -0.04 7.03 6.85 3hsfA14 ASN 52 HD22 -0.12 0.05 -0.05 -0.04 7.74 7.57 3hsfA14 PHE 53 H -0.53 0.26 0.15 -0.55 8.34 7.66 3hsfA14 PHE 53 HA -0.08 0.09 0.38 -0.75 4.62 4.25 3hsfA14 PHE 53 HB2 -0.27 0.06 0.02 -0.04 3.15 2.92 3hsfA14 PHE 53 HB3 -0.24 0.05 0.11 -0.04 3.06 2.94 3hsfA14 PHE 53 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 3hsfA14 PHE 53 HE2 0.02 0.06 0.00 -0.04 7.38 7.42 3hsfA14 PHE 53 HZ 0.02 0.07 0.01 -0.04 7.32 7.37 3hsfA14 ALA 54 H -0.79 0.07 -0.33 -0.55 8.40 6.80 3hsfA14 ALA 54 HA 0.16 0.12 0.41 -0.75 4.34 4.28 3hsfA14 ALA 54 HB3 -0.11 0.03 0.04 -0.04 1.41 1.32 3hsfA14 SER 55 H -0.12 0.17 -0.20 -0.55 8.46 7.76 3hsfA14 SER 55 HA -0.11 0.12 0.52 -0.75 4.49 4.27 3hsfA14 SER 55 HB2 -0.07 -0.06 0.20 -0.04 3.95 3.97 3hsfA14 SER 55 HB3 -0.09 0.05 -0.02 -0.04 3.93 3.82 3hsfA14 PHE 56 H 0.09 0.31 -0.14 -0.55 8.34 8.05 3hsfA14 PHE 56 HA 0.01 0.07 0.44 -0.75 4.62 4.39 3hsfA14 PHE 56 HB2 -0.04 0.02 0.04 -0.04 3.15 3.13 3hsfA14 PHE 56 HB3 -0.09 0.05 -0.01 -0.04 3.06 2.97 3hsfA14 PHE 56 HD2 -0.14 0.01 -0.10 -0.04 7.28 7.01 3hsfA14 PHE 56 HE2 -0.40 0.02 -0.06 -0.04 7.38 6.90 3hsfA14 PHE 56 HZ -0.47 0.01 -0.06 -0.04 7.32 6.75 3hsfA14 VAL 57 H 0.04 0.34 -0.37 -0.55 8.24 7.70 3hsfA14 VAL 57 HA -0.08 0.09 0.56 -0.75 4.13 3.94 3hsfA14 VAL 57 HB 0.08 0.05 0.14 -0.04 2.12 2.35 3hsfA14 VAL 57 HG13 0.10 0.00 -0.04 -0.04 0.97 0.99 3hsfA14 VAL 57 HG23 0.11 -0.05 -0.01 -0.04 0.95 0.97 3hsfA14 ARG 58 H -0.07 0.40 -0.04 -0.55 8.46 8.20 3hsfA14 ARG 58 HA -0.07 0.08 0.42 -0.75 4.34 4.01 3hsfA14 ARG 58 HB2 -0.08 0.14 0.20 -0.04 1.90 2.13 3hsfA14 ARG 58 HB3 -0.16 0.02 0.02 -0.04 1.80 1.64 3hsfA14 ARG 58 HG2 -0.08 -0.00 0.09 -0.04 1.67 1.64 3hsfA14 ARG 58 HG3 -0.05 -0.00 0.05 -0.04 1.67 1.63 3hsfA14 ARG 58 HD2 -0.08 -0.01 0.00 -0.04 3.22 3.09 3hsfA14 ARG 58 HD3 -0.13 -0.00 -0.05 -0.04 3.22 3.00 3hsfA14 GLN 59 H -0.34 0.33 -0.39 -0.55 8.47 7.53 3hsfA14 GLN 59 HA -0.55 0.06 0.44 -0.75 4.36 3.56 3hsfA14 GLN 59 HB2 -1.24 0.06 0.11 -0.04 2.15 1.03 3hsfA14 GLN 59 HB3 -1.79 -0.07 -0.03 -0.04 2.02 0.09 3hsfA14 GLN 59 HG2 -0.52 0.12 0.10 -0.04 2.40 2.05 3hsfA14 GLN 59 HG3 -1.03 -0.06 -0.01 -0.04 2.39 1.25 3hsfA14 GLN 59 HE21 -0.60 -0.05 -0.01 -0.04 6.97 6.27 3hsfA14 GLN 59 HE22 -0.23 0.00 -0.00 -0.04 7.69 7.42 3hsfA14 LEU 60 H -0.30 0.35 -0.26 -0.55 8.37 7.61 3hsfA14 LEU 60 HA 0.12 -0.06 0.41 -0.75 4.35 4.06 3hsfA14 LEU 60 HB2 -0.12 0.13 0.16 -0.04 1.64 1.77 3hsfA14 LEU 60 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 3hsfA14 LEU 60 HG -0.31 0.16 0.15 -0.04 1.64 1.60 3hsfA14 LEU 60 HD13 -0.33 -0.02 -0.05 -0.04 0.93 0.49 3hsfA14 LEU 60 HD23 -0.43 -0.04 -0.01 -0.04 0.89 0.38 3hsfA14 ASN 61 H -0.08 0.32 -0.42 -0.55 8.53 7.81 3hsfA14 ASN 61 HA 0.06 0.27 0.46 -0.75 4.76 4.80 3hsfA14 ASN 61 HB2 -0.03 0.05 0.14 -0.04 2.88 3.00 3hsfA14 ASN 61 HB3 0.03 -0.03 -0.02 -0.04 2.79 2.72 3hsfA14 ASN 61 HD21 0.11 -0.00 0.03 -0.04 7.03 7.12 3hsfA14 ASN 61 HD22 0.12 -0.07 0.05 -0.04 7.74 7.80 3hsfA14 MET 62 H -0.18 0.30 -0.27 -0.55 8.47 7.78 3hsfA14 MET 62 HA -0.11 0.09 0.53 -0.75 4.52 4.28 3hsfA14 MET 62 HB2 -0.28 0.12 0.16 -0.04 2.15 2.10 3hsfA14 MET 62 HB3 -0.60 -0.02 0.03 -0.04 2.03 1.40 3hsfA14 MET 62 HG2 -0.18 0.02 0.12 -0.04 2.63 2.56 3hsfA14 MET 62 HG3 -0.16 -0.02 0.04 -0.04 2.56 2.37 3hsfA14 MET 62 HE3 -0.17 -0.01 -0.01 -0.04 2.10 1.88 3hsfA14 TYR 63 H -0.07 0.29 -0.24 -0.55 8.29 7.73 3hsfA14 TYR 63 HA 0.03 0.10 0.63 -0.75 4.56 4.56 3hsfA14 TYR 63 HB2 0.19 0.01 0.13 -0.04 3.06 3.35 3hsfA14 TYR 63 HB3 0.18 -0.05 0.03 -0.04 2.98 3.09 3hsfA14 TYR 63 HD2 -0.03 0.06 -0.07 -0.04 7.15 7.07 3hsfA14 TYR 63 HE2 -0.26 -0.03 -0.03 -0.04 6.85 6.49 3hsfA14 GLY 64 H 0.09 0.32 -0.19 -0.55 8.43 8.10 3hsfA14 GLY 64 HA2 -0.11 0.06 0.22 -0.51 4.01 3.67 3hsfA14 GLY 64 HA3 -0.11 0.10 0.64 -0.51 4.01 4.12 3hsfA14 TRP 65 H 0.23 0.03 0.10 -0.55 7.97 7.79 3hsfA14 TRP 65 HA -0.09 -0.07 0.31 -0.75 4.62 4.01 3hsfA14 TRP 65 HB2 -0.03 0.05 0.21 -0.04 3.23 3.42 3hsfA14 TRP 65 HB3 0.04 -0.05 -0.13 -0.04 3.23 3.05 3hsfA14 TRP 65 HD1 0.07 0.02 0.05 -0.04 7.22 7.31 3hsfA14 TRP 65 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 3hsfA14 TRP 65 HE3 0.17 0.04 -0.30 -0.04 7.59 7.46 3hsfA14 TRP 65 HZ2 0.44 0.02 -0.04 -0.04 7.44 7.82 3hsfA14 TRP 65 HZ3 0.14 0.01 0.05 -0.04 7.13 7.29 3hsfA14 TRP 65 HH2 0.30 0.00 -0.09 -0.04 7.19 7.36 3hsfA14 HIS 66 H -0.02 0.33 0.30 -0.55 8.41 8.49 3hsfA14 HIS 66 HA 0.13 0.09 0.86 -0.75 4.63 4.96 3hsfA14 HIS 66 HB2 0.08 0.03 0.20 -0.04 3.26 3.53 3hsfA14 HIS 66 HB3 0.07 -0.03 0.10 -0.04 3.20 3.30 3hsfA14 HIS 66 HD2 -0.00 -0.05 0.15 -0.04 6.97 7.02 3hsfA14 HIS 66 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 3hsfA14 LYS 67 H 0.21 0.12 0.16 -0.55 8.42 8.36 3hsfA14 LYS 67 HA 0.30 0.11 0.92 -0.75 4.32 4.88 3hsfA14 LYS 67 HB2 0.28 -0.01 0.21 -0.04 1.87 2.31 3hsfA14 LYS 67 HB3 0.27 -0.06 0.06 -0.04 1.79 2.01 3hsfA14 LYS 67 HG2 0.15 -0.07 0.09 -0.04 1.46 1.58 3hsfA14 LYS 67 HG3 0.13 0.30 -0.10 -0.04 1.46 1.74 3hsfA14 LYS 67 HD2 0.16 -0.05 0.01 -0.04 1.69 1.77 3hsfA14 LYS 67 HD3 0.13 -0.02 0.00 -0.04 1.68 1.75 3hsfA14 LYS 67 HE2 0.20 -0.05 0.01 -0.04 2.99 3.10 3hsfA14 LYS 67 HE3 0.12 0.16 0.03 -0.04 2.99 3.27 3hsfA14 VAL 68 H 0.14 0.15 0.23 -0.55 8.24 8.21 3hsfA14 VAL 68 HA 0.06 0.01 0.45 -0.75 4.13 3.89 3hsfA14 VAL 68 HB 0.01 0.01 0.02 -0.04 2.12 2.12 3hsfA14 VAL 68 HG13 0.04 0.00 0.03 -0.04 0.97 1.01 3hsfA14 VAL 68 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 3hsfA14 GLN 69 H 0.02 -0.01 0.09 -0.55 8.47 8.02 3hsfA14 GLN 69 HA 0.02 0.25 0.77 -0.75 4.36 4.63 3hsfA14 GLN 69 HB2 0.01 -0.16 0.23 -0.04 2.15 2.18 3hsfA14 GLN 69 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 3hsfA14 GLN 69 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 3hsfA14 GLN 69 HG3 0.03 0.14 -0.11 -0.04 2.39 2.41 3hsfA14 GLN 69 HE21 0.00 -0.13 0.09 -0.04 6.97 6.89 3hsfA14 GLN 69 HE22 0.01 0.05 0.05 -0.04 7.69 7.75 3hsfA14 ASP 70 H -0.01 -0.10 0.12 -0.55 8.40 7.86 3hsfA14 ASP 70 HA -0.02 0.13 0.24 -0.75 4.63 4.23 3hsfA14 ASP 70 HB2 -0.02 0.00 0.32 -0.04 2.71 2.96 3hsfA14 ASP 70 HB3 -0.03 0.34 0.14 -0.04 2.70 3.11 3hsfA14 VAL 71 H -0.01 -0.21 0.05 -0.55 8.24 7.53 3hsfA14 VAL 71 HA -0.01 0.34 0.73 -0.75 4.13 4.44 3hsfA14 VAL 71 HB -0.01 -0.17 0.10 -0.04 2.12 2.00 3hsfA14 VAL 71 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 3hsfA14 VAL 71 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 3hsfA14 LYS 72 H -0.01 -0.01 0.16 -0.55 8.42 8.01 3hsfA14 LYS 72 HA -0.01 0.17 0.53 -0.75 4.32 4.26 3hsfA14 LYS 72 HB2 -0.00 -0.11 0.19 -0.04 1.87 1.90 3hsfA14 LYS 72 HB3 -0.01 0.07 0.05 -0.04 1.79 1.86 3hsfA14 LYS 72 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 3hsfA14 LYS 72 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.47 3hsfA14 LYS 72 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 3hsfA14 LYS 72 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 3hsfA14 LYS 72 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 3hsfA14 LYS 72 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 3hsfA14 SER 73 H -0.00 -0.02 -0.01 -0.55 8.46 7.88 3hsfA14 SER 73 HA -0.00 0.18 0.60 -0.75 4.49 4.51 3hsfA14 SER 73 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 3hsfA14 SER 73 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 3hsfA14 GLY 74 H -0.01 0.51 -0.69 -0.55 8.43 7.70 3hsfA14 GLY 74 HA2 -0.01 -0.09 0.30 -0.51 4.01 3.69 3hsfA14 GLY 74 HA3 -0.02 0.18 0.32 -0.51 4.01 3.98 3hsfA14 SER 75 H -0.01 0.08 0.11 -0.55 8.46 8.09 3hsfA14 SER 75 HA -0.01 0.24 0.61 -0.75 4.49 4.58 3hsfA14 SER 75 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 3hsfA14 SER 75 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3hsfA14 MET 76 H -0.01 -0.07 0.04 -0.55 8.47 7.88 3hsfA14 MET 76 HA -0.01 0.28 0.81 -0.75 4.52 4.85 3hsfA14 MET 76 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 3hsfA14 MET 76 HB3 -0.01 0.05 -0.00 -0.04 2.03 2.02 3hsfA14 MET 76 HG2 -0.01 0.03 -0.02 -0.04 2.63 2.59 3hsfA14 MET 76 HG3 -0.01 -0.11 0.03 -0.04 2.56 2.42 3hsfA14 MET 76 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 3hsfA14 LEU 77 H -0.02 -0.13 -0.18 -0.55 8.37 7.49 3hsfA14 LEU 77 HA -0.03 0.08 0.63 -0.75 4.35 4.28 3hsfA14 LEU 77 HB2 -0.03 -0.15 0.09 -0.04 1.64 1.52 3hsfA14 LEU 77 HB3 -0.03 0.09 -0.04 -0.04 1.64 1.62 3hsfA14 LEU 77 HG -0.04 -0.02 0.02 -0.04 1.64 1.57 3hsfA14 LEU 77 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3hsfA14 LEU 77 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 3hsfA14 SER 78 H -0.04 0.06 0.19 -0.55 8.46 8.13 3hsfA14 SER 78 HA -0.03 0.27 0.92 -0.75 4.49 4.89 3hsfA14 SER 78 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 3hsfA14 SER 78 HB3 -0.02 0.06 -0.12 -0.04 3.93 3.81 3hsfA14 ASN 79 H -0.05 0.03 0.22 -0.55 8.53 8.19 3hsfA14 ASN 79 HA -0.11 0.27 0.90 -0.75 4.76 5.07 3hsfA14 ASN 79 HB2 -0.06 -0.03 0.05 -0.04 2.88 2.81 3hsfA14 ASN 79 HB3 -0.09 -0.06 0.03 -0.04 2.79 2.64 3hsfA14 ASN 79 HD21 -0.08 -0.03 0.05 -0.04 7.03 6.93 3hsfA14 ASN 79 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.64 3hsfA14 ASN 80 H -0.22 0.19 0.05 -0.55 8.53 8.00 3hsfA14 ASN 80 HA -0.14 0.02 0.56 -0.75 4.76 4.45 3hsfA14 ASN 80 HB2 -0.20 0.07 0.03 -0.04 2.88 2.73 3hsfA14 ASN 80 HB3 -0.15 0.12 -0.11 -0.04 2.79 2.61 3hsfA14 ASN 80 HD21 -0.42 0.25 -0.01 -0.04 7.03 6.80 3hsfA14 ASN 80 HD22 -0.44 -0.07 0.04 -0.04 7.74 7.22 3hsfA14 ASP 81 H -0.11 0.16 0.15 -0.55 8.40 8.05 3hsfA14 ASP 81 HA -0.19 0.21 0.85 -0.75 4.63 4.74 3hsfA14 ASP 81 HB2 0.11 -0.06 0.09 -0.04 2.71 2.81 3hsfA14 ASP 81 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 3hsfA14 SER 82 H 0.45 0.10 0.04 -0.55 8.46 8.51 3hsfA14 SER 82 HA 0.21 -0.16 0.41 -0.75 4.49 4.20 3hsfA14 SER 82 HB2 0.06 0.12 0.45 -0.04 3.95 4.54 3hsfA14 SER 82 HB3 0.09 0.01 0.12 -0.04 3.93 4.11 3hsfA14 ARG 83 H 0.03 0.45 -0.13 -0.55 8.46 8.26 3hsfA14 ARG 83 HA 0.15 0.40 0.87 -0.75 4.34 5.00 3hsfA14 ARG 83 HB2 0.01 0.03 -0.00 -0.04 1.90 1.91 3hsfA14 ARG 83 HB3 0.03 -0.00 0.09 -0.04 1.80 1.88 3hsfA14 ARG 83 HG2 -0.02 -0.00 0.08 -0.04 1.67 1.69 3hsfA14 ARG 83 HG3 -0.08 -0.02 0.12 -0.04 1.67 1.65 3hsfA14 ARG 83 HD2 -0.09 -0.03 -0.03 -0.04 3.22 3.03 3hsfA14 ARG 83 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.09 3hsfA14 TRP 84 H 0.29 0.39 0.26 -0.55 7.97 8.36 3hsfA14 TRP 84 HA -0.04 0.24 0.79 -0.75 4.62 4.86 3hsfA14 TRP 84 HB2 -0.19 -0.06 0.04 -0.04 3.23 2.98 3hsfA14 TRP 84 HB3 0.03 -0.02 0.03 -0.04 3.23 3.23 3hsfA14 TRP 84 HD1 -0.03 0.18 -0.64 -0.04 7.22 6.68 3hsfA14 TRP 84 HE1 -0.04 -0.31 -0.07 -0.04 10.20 9.74 3hsfA14 TRP 84 HE3 0.34 0.01 -0.02 -0.04 7.59 7.89 3hsfA14 TRP 84 HZ2 -0.16 -0.06 0.00 -0.04 7.44 7.18 3hsfA14 TRP 84 HZ3 0.06 0.02 -0.01 -0.04 7.13 7.16 3hsfA14 TRP 84 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 3hsfA14 GLU 85 H 0.11 0.19 0.10 -0.55 8.60 8.46 3hsfA14 GLU 85 HA -0.30 0.24 0.76 -0.75 4.29 4.24 3hsfA14 GLU 85 HB2 -0.01 -0.04 -0.07 -0.04 2.09 1.93 3hsfA14 GLU 85 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 3hsfA14 GLU 85 HG2 -0.09 0.07 0.16 -0.04 2.34 2.44 3hsfA14 GLU 85 HG3 -0.05 0.03 -0.27 -0.04 2.34 2.01 3hsfA14 PHE 86 H -0.29 0.48 0.18 -0.55 8.34 8.15 3hsfA14 PHE 86 HA 0.21 0.21 0.92 -0.75 4.62 5.20 3hsfA14 PHE 86 HB2 0.12 -0.10 0.12 -0.04 3.15 3.25 3hsfA14 PHE 86 HB3 0.26 0.07 -0.10 -0.04 3.06 3.25 3hsfA14 PHE 86 HD2 0.01 0.10 -0.28 -0.04 7.28 7.08 3hsfA14 PHE 86 HE2 0.14 -0.00 -0.11 -0.04 7.38 7.36 3hsfA14 PHE 86 HZ -0.15 -0.03 -0.10 -0.04 7.32 7.00 3hsfA14 GLU 87 H 0.34 0.54 0.22 -0.55 8.60 9.15 3hsfA14 GLU 87 HA 0.28 0.05 1.02 -0.75 4.29 4.89 3hsfA14 GLU 87 HB2 0.11 0.02 -0.05 -0.04 2.09 2.13 3hsfA14 GLU 87 HB3 0.14 -0.04 -0.10 -0.04 1.99 1.96 3hsfA14 GLU 87 HG2 0.19 0.26 0.23 -0.04 2.34 2.98 3hsfA14 GLU 87 HG3 0.13 0.02 -0.04 -0.04 2.34 2.41 3hsfA14 ASN 88 H -0.03 0.10 0.17 -0.55 8.53 8.23 3hsfA14 ASN 88 HA -0.14 0.29 0.95 -0.75 4.76 5.11 3hsfA14 ASN 88 HB2 -1.20 -0.05 -0.08 -0.04 2.88 1.50 3hsfA14 ASN 88 HB3 -1.28 -0.16 0.11 -0.04 2.79 1.42 3hsfA14 ASN 88 HD21 -1.83 -0.06 -0.15 -0.04 7.03 4.95 3hsfA14 ASN 88 HD22 -0.47 0.07 -0.27 -0.04 7.74 7.02 3hsfA14 GLU 89 H -0.35 0.07 0.18 -0.55 8.60 7.95 3hsfA14 GLU 89 HA -0.06 0.03 0.34 -0.75 4.29 3.84 3hsfA14 GLU 89 HB2 -0.02 -0.06 -0.41 -0.04 2.09 1.56 3hsfA14 GLU 89 HB3 -0.04 0.08 0.05 -0.04 1.99 2.04 3hsfA14 GLU 89 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.39 3hsfA14 GLU 89 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 3hsfA14 ARG 90 H -0.29 -0.06 -0.38 -0.55 8.46 7.17 3hsfA14 ARG 90 HA -0.09 -0.01 0.28 -0.75 4.34 3.77 3hsfA14 ARG 90 HB2 -0.02 -0.08 -0.08 -0.04 1.90 1.67 3hsfA14 ARG 90 HB3 -0.00 0.17 0.02 -0.04 1.80 1.95 3hsfA14 ARG 90 HG2 0.05 0.03 0.03 -0.04 1.67 1.75 3hsfA14 ARG 90 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 3hsfA14 ARG 90 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 3hsfA14 ARG 90 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 3hsfA14 HIS 91 H 0.06 0.28 0.35 -0.55 8.41 8.55 3hsfA14 HIS 91 HA -0.00 0.12 0.78 -0.75 4.63 4.78 3hsfA14 HIS 91 HB2 -0.00 -0.03 -0.16 -0.04 3.26 3.03 3hsfA14 HIS 91 HB3 -0.00 -0.05 0.10 -0.04 3.20 3.21 3hsfA14 HIS 91 HD2 0.02 0.04 0.06 -0.04 6.97 7.04 3hsfA14 HIS 91 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 3hsfA14 ALA 92 H -0.35 0.18 0.01 -0.55 8.40 7.69 3hsfA14 ALA 92 HA -0.07 0.23 0.73 -0.75 4.34 4.47 3hsfA14 ALA 92 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.32