============================================================================= 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 -4.166 7.003 -1.034 -99.200 -91.000 TRP 10 1.040 -5.570 9.068 -10.481 -99.200 -91.000 TRP6 10 1.020 -5.902 6.711 -10.177 -99.200 -91.000 PHE 21 1.000 12.298 3.696 -8.082 -99.200 -91.000 HIS 23 0.900 4.495 -1.990 -15.914 -99.200 -91.000 TRP 24 1.040 -0.863 1.591 -14.115 -99.200 -91.000 TRP6 24 1.020 -3.096 2.302 -14.614 -99.200 -91.000 PHE 39 1.000 5.957 2.796 -3.938 -99.200 -91.000 TYR 47 0.840 3.942 11.141 -5.109 -99.200 -91.000 PHE 48 1.000 0.333 10.920 1.500 -99.200 -91.000 HIS 50 0.900 7.194 13.711 9.965 -99.200 -91.000 PHE 53 1.000 4.365 -0.935 6.778 -99.200 -91.000 PHE 56 1.000 -0.040 3.991 -1.048 -99.200 -91.000 TYR 63 0.840 -9.214 8.131 -0.240 -99.200 -91.000 TRP 65 1.040 -7.338 1.676 -5.151 -99.200 -91.000 TRP6 65 1.020 -6.360 0.665 -7.093 -99.200 -91.000 HIS 66 0.900 -13.496 -3.048 -3.117 -99.200 -91.000 TRP 84 1.040 3.119 -5.959 -0.183 -99.200 -91.000 TRP6 84 1.020 1.574 -5.841 1.647 -99.200 -91.000 PHE 86 1.000 -1.511 -1.744 -3.251 -99.200 -91.000 HIS 91 0.900 -15.101 -7.487 -11.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA20 ALA 1 HA 0.04 -0.04 0.20 -0.75 4.34 3.79 3hsfA20 ALA 1 HB3 0.04 -0.02 0.02 -0.04 1.41 1.40 3hsfA20 ARG 2 H 0.05 0.08 0.07 -0.55 8.46 8.11 3hsfA20 ARG 2 HA 0.07 0.12 0.59 -0.75 4.34 4.36 3hsfA20 ARG 2 HB2 0.08 -0.03 0.04 -0.04 1.90 1.96 3hsfA20 ARG 2 HB3 0.08 0.01 0.06 -0.04 1.80 1.91 3hsfA20 ARG 2 HG2 0.08 -0.03 -0.06 -0.04 1.67 1.61 3hsfA20 ARG 2 HG3 0.12 -0.01 -0.01 -0.04 1.67 1.73 3hsfA20 ARG 2 HD2 0.18 -0.03 -0.01 -0.04 3.22 3.31 3hsfA20 ARG 2 HD3 0.11 0.02 0.07 -0.04 3.22 3.38 3hsfA20 PRO 3 HA 0.05 0.26 0.69 -0.51 4.44 4.93 3hsfA20 PRO 3 HB2 -0.19 -0.23 0.09 -0.04 2.28 1.91 3hsfA20 PRO 3 HB3 0.15 0.18 0.11 -0.04 2.02 2.42 3hsfA20 PRO 3 HG2 -0.43 -0.23 0.14 -0.04 2.03 1.47 3hsfA20 PRO 3 HG3 -0.00 0.20 0.11 -0.04 2.03 2.30 3hsfA20 PRO 3 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 3hsfA20 PRO 3 HD3 0.06 0.27 0.22 -0.04 3.65 4.15 3hsfA20 ALA 4 H 0.05 0.24 0.16 -0.55 8.40 8.30 3hsfA20 ALA 4 HA -0.00 0.12 0.37 -0.75 4.34 4.08 3hsfA20 ALA 4 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 3hsfA20 PHE 5 H -0.03 0.06 -0.38 -0.55 8.34 7.44 3hsfA20 PHE 5 HA -0.13 0.14 0.52 -0.75 4.62 4.39 3hsfA20 PHE 5 HB2 -0.03 0.03 0.03 -0.04 3.15 3.14 3hsfA20 PHE 5 HB3 -1.01 0.01 0.04 -0.04 3.06 2.05 3hsfA20 PHE 5 HD2 -0.05 0.03 -0.13 -0.04 7.28 7.08 3hsfA20 PHE 5 HE2 -0.41 -0.01 -0.11 -0.04 7.38 6.81 3hsfA20 PHE 5 HZ -1.54 0.05 0.01 -0.04 7.32 5.80 3hsfA20 VAL 6 H -0.41 0.13 -0.07 -0.55 8.24 7.33 3hsfA20 VAL 6 HA -0.64 0.05 0.37 -0.75 4.13 3.15 3hsfA20 VAL 6 HB -0.10 0.09 0.08 -0.04 2.12 2.15 3hsfA20 VAL 6 HG13 0.19 0.01 0.01 -0.04 0.97 1.13 3hsfA20 VAL 6 HG23 -0.21 -0.01 0.03 -0.04 0.95 0.73 3hsfA20 ASN 7 H -0.25 0.22 -0.61 -0.55 8.53 7.35 3hsfA20 ASN 7 HA -0.03 0.10 0.50 -0.75 4.76 4.58 3hsfA20 ASN 7 HB2 -0.06 0.02 0.05 -0.04 2.88 2.85 3hsfA20 ASN 7 HB3 0.02 -0.00 -0.07 -0.04 2.79 2.69 3hsfA20 ASN 7 HD21 0.06 -0.09 -0.22 -0.04 7.03 6.74 3hsfA20 ASN 7 HD22 -0.00 0.56 -0.28 -0.04 7.74 7.98 3hsfA20 LYS 8 H -0.29 0.41 -0.15 -0.55 8.42 7.83 3hsfA20 LYS 8 HA -0.08 0.07 0.47 -0.75 4.32 4.02 3hsfA20 LYS 8 HB2 -0.23 -0.03 0.09 -0.04 1.87 1.66 3hsfA20 LYS 8 HB3 -0.15 0.09 0.15 -0.04 1.79 1.84 3hsfA20 LYS 8 HG2 -0.47 0.15 0.28 -0.04 1.46 1.38 3hsfA20 LYS 8 HG3 -0.62 -0.05 -0.23 -0.04 1.46 0.52 3hsfA20 LYS 8 HD2 -0.37 0.04 -0.03 -0.04 1.69 1.29 3hsfA20 LYS 8 HD3 -0.12 -0.08 -0.02 -0.04 1.68 1.42 3hsfA20 LYS 8 HE2 -0.60 0.02 -0.04 -0.04 2.99 2.33 3hsfA20 LYS 8 HE3 -1.29 -0.03 -0.08 -0.04 2.99 1.56 3hsfA20 LEU 9 H -0.75 0.35 -0.51 -0.55 8.37 6.91 3hsfA20 LEU 9 HA -0.42 0.02 0.41 -0.75 4.35 3.61 3hsfA20 LEU 9 HB2 -0.96 0.09 0.05 -0.04 1.64 0.78 3hsfA20 LEU 9 HB3 -1.57 0.14 -0.02 -0.04 1.64 0.15 3hsfA20 LEU 9 HG -0.25 -0.04 -0.01 -0.04 1.64 1.30 3hsfA20 LEU 9 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.55 3hsfA20 LEU 9 HD23 -0.30 -0.00 -0.07 -0.04 0.89 0.48 3hsfA20 TRP 10 H -0.55 0.36 -0.45 -0.55 7.97 6.78 3hsfA20 TRP 10 HA 0.19 0.07 0.44 -0.75 4.62 4.56 3hsfA20 TRP 10 HB2 0.06 0.12 0.03 -0.04 3.23 3.40 3hsfA20 TRP 10 HB3 0.11 -0.03 0.09 -0.04 3.23 3.36 3hsfA20 TRP 10 HD1 0.04 -0.05 0.07 -0.04 7.22 7.24 3hsfA20 TRP 10 HE1 0.04 -0.11 -0.08 -0.04 10.20 10.01 3hsfA20 TRP 10 HE3 0.28 0.04 -0.26 -0.04 7.59 7.60 3hsfA20 TRP 10 HZ2 0.09 -0.03 -0.02 -0.04 7.44 7.44 3hsfA20 TRP 10 HZ3 0.23 -0.02 -0.12 -0.04 7.13 7.18 3hsfA20 TRP 10 HH2 0.24 -0.03 -0.06 -0.04 7.19 7.30 3hsfA20 SER 11 H 0.06 0.26 -0.55 -0.55 8.46 7.68 3hsfA20 SER 11 HA 0.18 0.15 0.77 -0.75 4.49 4.84 3hsfA20 SER 11 HB2 0.18 0.09 0.12 -0.04 3.95 4.31 3hsfA20 SER 11 HB3 0.24 -0.01 -0.00 -0.04 3.93 4.12 3hsfA20 MET 12 H -0.05 0.36 -0.01 -0.55 8.47 8.22 3hsfA20 MET 12 HA 0.16 0.12 0.59 -0.75 4.52 4.64 3hsfA20 MET 12 HB2 -0.02 -0.00 -0.01 -0.04 2.15 2.08 3hsfA20 MET 12 HB3 -0.76 0.05 0.04 -0.04 2.03 1.32 3hsfA20 MET 12 HG2 -0.39 0.05 -0.01 -0.04 2.63 2.24 3hsfA20 MET 12 HG3 -0.10 -0.06 0.18 -0.04 2.56 2.54 3hsfA20 MET 12 HE3 0.17 -0.01 -0.10 -0.04 2.10 2.11 3hsfA20 VAL 13 H 0.16 0.35 -0.16 -0.55 8.24 8.04 3hsfA20 VAL 13 HA 0.23 0.16 0.55 -0.75 4.13 4.31 3hsfA20 VAL 13 HB 0.55 0.06 -0.05 -0.04 2.12 2.65 3hsfA20 VAL 13 HG13 0.11 -0.02 -0.05 -0.04 0.97 0.98 3hsfA20 VAL 13 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.90 3hsfA20 ASN 14 H 0.23 0.12 -0.77 -0.55 8.53 7.56 3hsfA20 ASN 14 HA 0.12 0.08 0.30 -0.75 4.76 4.50 3hsfA20 ASN 14 HB2 0.16 0.21 0.09 -0.04 2.88 3.30 3hsfA20 ASN 14 HB3 0.11 -0.25 -0.03 -0.04 2.79 2.58 3hsfA20 ASN 14 HD21 0.12 0.20 0.10 -0.04 7.03 7.41 3hsfA20 ASN 14 HD22 0.00 -0.05 0.05 -0.04 7.74 7.71 3hsfA20 ASP 15 H 0.18 0.13 -0.83 -0.55 8.40 7.33 3hsfA20 ASP 15 HA 0.17 0.22 -0.06 -0.75 4.63 4.20 3hsfA20 ASP 15 HB2 0.05 0.00 -0.25 -0.04 2.71 2.47 3hsfA20 ASP 15 HB3 0.01 0.12 0.23 -0.04 2.70 3.02 3hsfA20 LYS 16 H 0.10 -0.01 -0.65 -0.55 8.42 7.30 3hsfA20 LYS 16 HA 0.06 0.20 0.64 -0.75 4.32 4.47 3hsfA20 LYS 16 HB2 0.04 0.09 -0.01 -0.04 1.87 1.95 3hsfA20 LYS 16 HB3 0.06 -0.12 0.12 -0.04 1.79 1.81 3hsfA20 LYS 16 HG2 0.04 0.00 -0.17 -0.04 1.46 1.30 3hsfA20 LYS 16 HG3 0.03 0.02 0.00 -0.04 1.46 1.48 3hsfA20 LYS 16 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 3hsfA20 LYS 16 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 3hsfA20 LYS 16 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3hsfA20 LYS 16 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3hsfA20 SER 17 H 0.09 0.13 0.06 -0.55 8.46 8.20 3hsfA20 SER 17 HA 0.08 0.13 0.50 -0.75 4.49 4.45 3hsfA20 SER 17 HB2 0.09 0.07 -0.01 -0.04 3.95 4.06 3hsfA20 SER 17 HB3 0.04 0.04 0.11 -0.04 3.93 4.07 3hsfA20 ASN 18 H 0.16 -0.05 -0.46 -0.55 8.53 7.64 3hsfA20 ASN 18 HA 0.42 0.24 0.76 -0.75 4.76 5.43 3hsfA20 ASN 18 HB2 0.26 0.10 0.12 -0.04 2.88 3.31 3hsfA20 ASN 18 HB3 0.33 -0.01 0.05 -0.04 2.79 3.12 3hsfA20 ASN 18 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 3hsfA20 ASN 18 HD22 0.22 -0.02 -0.02 -0.04 7.74 7.89 3hsfA20 GLU 19 H 0.19 0.32 -0.59 -0.55 8.60 7.97 3hsfA20 GLU 19 HA 0.14 0.12 0.49 -0.75 4.29 4.29 3hsfA20 GLU 19 HB2 0.09 0.27 0.18 -0.04 2.09 2.59 3hsfA20 GLU 19 HB3 0.07 -0.13 0.08 -0.04 1.99 1.97 3hsfA20 GLU 19 HG2 0.03 -0.08 -0.14 -0.04 2.34 2.12 3hsfA20 GLU 19 HG3 0.09 0.02 0.16 -0.04 2.34 2.58 3hsfA20 LYS 20 H -0.01 0.13 -0.17 -0.55 8.42 7.81 3hsfA20 LYS 20 HA -0.16 0.18 0.66 -0.75 4.32 4.25 3hsfA20 LYS 20 HB2 -0.23 -0.02 0.06 -0.04 1.87 1.64 3hsfA20 LYS 20 HB3 -0.82 0.01 0.09 -0.04 1.79 1.02 3hsfA20 LYS 20 HG2 -0.21 -0.02 0.05 -0.04 1.46 1.23 3hsfA20 LYS 20 HG3 -0.23 0.01 0.10 -0.04 1.46 1.30 3hsfA20 LYS 20 HD2 -0.10 -0.00 -0.00 -0.04 1.69 1.55 3hsfA20 LYS 20 HD3 -0.10 0.03 -0.10 -0.04 1.68 1.47 3hsfA20 LYS 20 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.86 3hsfA20 LYS 20 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.86 3hsfA20 PHE 21 H 0.13 0.37 -0.77 -0.55 8.34 7.52 3hsfA20 PHE 21 HA 0.13 0.11 0.78 -0.75 4.62 4.88 3hsfA20 PHE 21 HB2 0.18 0.04 -0.03 -0.04 3.15 3.30 3hsfA20 PHE 21 HB3 0.31 -0.08 0.08 -0.04 3.06 3.33 3hsfA20 PHE 21 HD2 0.08 -0.11 -0.16 -0.04 7.28 7.05 3hsfA20 PHE 21 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3hsfA20 PHE 21 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 3hsfA20 ILE 22 H 0.16 0.29 0.06 -0.55 8.25 8.22 3hsfA20 ILE 22 HA 0.00 0.06 0.50 -0.75 4.18 3.99 3hsfA20 ILE 22 HB 0.02 0.15 0.01 -0.04 1.89 2.03 3hsfA20 ILE 22 HG12 0.07 0.03 -0.13 -0.04 1.49 1.42 3hsfA20 ILE 22 HG13 -0.15 -0.04 0.12 -0.04 1.21 1.10 3hsfA20 ILE 22 HG23 0.24 0.07 -0.05 -0.04 0.93 1.15 3hsfA20 ILE 22 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.54 3hsfA20 HIS 23 H 0.09 0.25 0.31 -0.55 8.41 8.51 3hsfA20 HIS 23 HA 0.22 0.16 0.78 -0.75 4.63 5.03 3hsfA20 HIS 23 HB2 0.05 0.02 -0.17 -0.04 3.26 3.12 3hsfA20 HIS 23 HB3 0.07 0.00 0.00 -0.04 3.20 3.23 3hsfA20 HIS 23 HD2 0.07 0.13 0.18 -0.04 6.97 7.30 3hsfA20 HIS 23 HE1 0.06 -0.04 0.02 -0.04 7.75 7.75 3hsfA20 TRP 24 H -0.36 0.14 0.20 -0.55 7.97 7.40 3hsfA20 TRP 24 HA -0.00 0.21 0.79 -0.75 4.62 4.86 3hsfA20 TRP 24 HB2 -0.22 0.02 0.16 -0.04 3.23 3.14 3hsfA20 TRP 24 HB3 -0.02 -0.17 0.17 -0.04 3.23 3.17 3hsfA20 TRP 24 HD1 -0.08 -0.09 -0.14 -0.04 7.22 6.86 3hsfA20 TRP 24 HE1 0.11 0.12 -0.13 -0.04 10.20 10.25 3hsfA20 TRP 24 HE3 0.03 -0.06 0.08 -0.04 7.59 7.60 3hsfA20 TRP 24 HZ2 0.20 0.01 -0.09 -0.04 7.44 7.51 3hsfA20 TRP 24 HZ3 -0.00 -0.04 -0.02 -0.04 7.13 7.04 3hsfA20 TRP 24 HH2 -0.11 -0.01 -0.04 -0.04 7.19 7.00 3hsfA20 SER 25 H 0.13 0.37 0.26 -0.55 8.46 8.68 3hsfA20 SER 25 HA 0.14 0.13 0.53 -0.75 4.49 4.54 3hsfA20 SER 25 HB2 0.08 0.03 0.00 -0.04 3.95 4.02 3hsfA20 SER 25 HB3 0.07 -0.07 -0.17 -0.04 3.93 3.73 3hsfA20 THR 26 H 0.29 -0.04 -0.10 -0.55 8.28 7.87 3hsfA20 THR 26 HA 0.17 -0.08 0.38 -0.75 4.39 4.12 3hsfA20 THR 26 HB 0.11 0.25 0.12 -0.04 4.32 4.75 3hsfA20 THR 26 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24 3hsfA20 SER 27 H 0.10 0.10 0.13 -0.55 8.46 8.23 3hsfA20 SER 27 HA 0.05 -0.02 0.32 -0.75 4.49 4.09 3hsfA20 SER 27 HB2 0.04 -0.05 -0.08 -0.04 3.95 3.82 3hsfA20 SER 27 HB3 0.05 0.30 0.03 -0.04 3.93 4.27 3hsfA20 GLY 28 H 0.13 0.04 -0.35 -0.55 8.43 7.70 3hsfA20 GLY 28 HA2 0.06 0.01 0.28 -0.51 4.01 3.84 3hsfA20 GLY 28 HA3 0.06 0.17 0.30 -0.51 4.01 4.03 3hsfA20 GLU 29 H 0.05 0.17 0.04 -0.55 8.60 8.31 3hsfA20 GLU 29 HA -0.02 0.15 0.70 -0.75 4.29 4.37 3hsfA20 GLU 29 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 3hsfA20 GLU 29 HB3 -0.10 -0.05 0.22 -0.04 1.99 2.02 3hsfA20 GLU 29 HG2 -0.16 -0.02 -0.01 -0.04 2.34 2.11 3hsfA20 GLU 29 HG3 -0.19 0.05 0.01 -0.04 2.34 2.17 3hsfA20 SER 30 H 0.04 0.32 -0.11 -0.55 8.46 8.16 3hsfA20 SER 30 HA 0.31 0.32 0.99 -0.75 4.49 5.35 3hsfA20 SER 30 HB2 0.09 -0.04 -0.09 -0.04 3.95 3.87 3hsfA20 SER 30 HB3 0.09 0.06 -0.04 -0.04 3.93 4.00 3hsfA20 ILE 31 H 0.04 0.36 0.30 -0.55 8.25 8.40 3hsfA20 ILE 31 HA -0.18 0.30 1.01 -0.75 4.18 4.56 3hsfA20 ILE 31 HB -0.49 -0.16 0.05 -0.04 1.89 1.25 3hsfA20 ILE 31 HG12 -0.41 0.10 -0.16 -0.04 1.49 0.98 3hsfA20 ILE 31 HG13 -0.16 -0.09 -0.44 -0.04 1.21 0.49 3hsfA20 ILE 31 HG23 -0.34 0.03 -0.04 -0.04 0.93 0.54 3hsfA20 ILE 31 HD13 -0.46 -0.01 -0.09 -0.04 0.88 0.29 3hsfA20 VAL 32 H -0.11 0.49 0.25 -0.55 8.24 8.32 3hsfA20 VAL 32 HA -0.13 0.26 0.99 -0.75 4.13 4.50 3hsfA20 VAL 32 HB 0.02 0.01 0.05 -0.04 2.12 2.16 3hsfA20 VAL 32 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3hsfA20 VAL 32 HG23 0.02 0.05 -0.34 -0.04 0.95 0.64 3hsfA20 VAL 33 H -0.13 0.46 0.06 -0.55 8.24 8.08 3hsfA20 VAL 33 HA -0.20 0.27 0.84 -0.75 4.13 4.29 3hsfA20 VAL 33 HB -0.11 -0.18 0.14 -0.04 2.12 1.94 3hsfA20 VAL 33 HG13 -0.25 0.00 -0.25 -0.04 0.97 0.44 3hsfA20 VAL 33 HG23 -0.66 0.01 -0.18 -0.04 0.95 0.08 3hsfA20 PRO 34 HA 0.00 0.15 0.48 -0.51 4.44 4.57 3hsfA20 PRO 34 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.24 3hsfA20 PRO 34 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3hsfA20 PRO 34 HG2 -0.02 0.04 -0.06 -0.04 2.03 1.95 3hsfA20 PRO 34 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 3hsfA20 PRO 34 HD2 -0.04 0.09 0.07 -0.04 3.68 3.76 3hsfA20 PRO 34 HD3 -0.03 0.33 -0.11 -0.04 3.65 3.80 3hsfA20 ASN 35 H 0.00 0.16 -0.34 -0.55 8.53 7.81 3hsfA20 ASN 35 HA 0.05 0.23 0.90 -0.75 4.76 5.18 3hsfA20 ASN 35 HB2 0.05 0.11 0.06 -0.04 2.88 3.06 3hsfA20 ASN 35 HB3 0.11 -0.24 0.13 -0.04 2.79 2.75 3hsfA20 ASN 35 HD21 0.00 -0.09 -0.52 -0.04 7.03 6.39 3hsfA20 ASN 35 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 3hsfA20 ARG 36 H 0.06 0.35 -0.01 -0.55 8.46 8.31 3hsfA20 ARG 36 HA 0.01 0.14 0.61 -0.75 4.34 4.34 3hsfA20 ARG 36 HB2 -0.25 -0.01 0.08 -0.04 1.90 1.67 3hsfA20 ARG 36 HB3 0.01 0.07 0.02 -0.04 1.80 1.87 3hsfA20 ARG 36 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 3hsfA20 ARG 36 HG3 -0.07 -0.01 -0.32 -0.04 1.67 1.23 3hsfA20 ARG 36 HD2 -0.24 -0.03 -0.02 -0.04 3.22 2.88 3hsfA20 ARG 36 HD3 0.40 0.05 0.00 -0.04 3.22 3.63 3hsfA20 GLU 37 H 0.05 0.14 -0.03 -0.55 8.60 8.22 3hsfA20 GLU 37 HA 0.02 0.10 0.52 -0.75 4.29 4.17 3hsfA20 GLU 37 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 3hsfA20 GLU 37 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 3hsfA20 GLU 37 HG2 0.03 0.05 -0.04 -0.04 2.34 2.33 3hsfA20 GLU 37 HG3 0.02 -0.01 0.04 -0.04 2.34 2.36 3hsfA20 ARG 38 H 0.10 0.04 -0.24 -0.55 8.46 7.81 3hsfA20 ARG 38 HA 0.09 0.16 0.58 -0.75 4.34 4.41 3hsfA20 ARG 38 HB2 0.11 -0.05 0.06 -0.04 1.90 1.98 3hsfA20 ARG 38 HB3 0.25 0.13 -0.06 -0.04 1.80 2.08 3hsfA20 ARG 38 HG2 0.22 0.04 0.02 -0.04 1.67 1.91 3hsfA20 ARG 38 HG3 0.10 -0.01 0.01 -0.04 1.67 1.73 3hsfA20 ARG 38 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.22 3hsfA20 ARG 38 HD3 0.10 0.06 -0.00 -0.04 3.22 3.34 3hsfA20 PHE 39 H 0.25 0.19 -0.26 -0.55 8.34 7.96 3hsfA20 PHE 39 HA 0.10 0.15 0.40 -0.75 4.62 4.52 3hsfA20 PHE 39 HB2 0.10 0.17 0.20 -0.04 3.15 3.58 3hsfA20 PHE 39 HB3 -0.02 -0.07 0.29 -0.04 3.06 3.22 3hsfA20 PHE 39 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 3hsfA20 PHE 39 HE2 -0.21 -0.01 -0.12 -0.04 7.38 7.00 3hsfA20 PHE 39 HZ -0.25 -0.02 -0.14 -0.04 7.32 6.88 3hsfA20 VAL 40 H 0.22 0.41 -0.10 -0.55 8.24 8.22 3hsfA20 VAL 40 HA -0.13 -0.05 0.41 -0.75 4.13 3.61 3hsfA20 VAL 40 HB 0.05 0.11 0.13 -0.04 2.12 2.37 3hsfA20 VAL 40 HG13 0.10 -0.04 -0.02 -0.04 0.97 0.96 3hsfA20 VAL 40 HG23 0.13 -0.04 0.13 -0.04 0.95 1.13 3hsfA20 GLN 41 H -0.01 0.24 -0.45 -0.55 8.47 7.70 3hsfA20 GLN 41 HA -0.03 0.05 0.50 -0.75 4.36 4.12 3hsfA20 GLN 41 HB2 0.01 0.05 0.13 -0.04 2.15 2.29 3hsfA20 GLN 41 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 3hsfA20 GLN 41 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 3hsfA20 GLN 41 HG3 -0.00 -0.04 0.10 -0.04 2.39 2.40 3hsfA20 GLN 41 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 3hsfA20 GLN 41 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 3hsfA20 GLU 42 H -0.17 0.28 -0.45 -0.55 8.60 7.71 3hsfA20 GLU 42 HA -0.19 0.16 0.87 -0.75 4.29 4.38 3hsfA20 GLU 42 HB2 -0.37 0.16 0.13 -0.04 2.09 1.97 3hsfA20 GLU 42 HB3 -0.47 -0.05 0.20 -0.04 1.99 1.63 3hsfA20 GLU 42 HG2 -0.07 -0.08 -0.47 -0.04 2.34 1.67 3hsfA20 GLU 42 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 3hsfA20 VAL 43 H -0.33 0.06 -0.19 -0.55 8.24 7.24 3hsfA20 VAL 43 HA -0.25 0.12 0.63 -0.75 4.13 3.87 3hsfA20 VAL 43 HB -1.92 -0.02 -0.09 -0.04 2.12 0.06 3hsfA20 VAL 43 HG13 -0.29 -0.03 -0.06 -0.04 0.97 0.55 3hsfA20 VAL 43 HG23 -0.46 0.02 -0.19 -0.04 0.95 0.28 3hsfA20 LEU 44 H -0.35 0.28 0.21 -0.55 8.37 7.96 3hsfA20 LEU 44 HA 0.04 0.01 0.42 -0.75 4.35 4.07 3hsfA20 LEU 44 HB2 -0.03 -0.10 0.20 -0.04 1.64 1.67 3hsfA20 LEU 44 HB3 0.03 0.19 0.13 -0.04 1.64 1.95 3hsfA20 LEU 44 HG 0.24 -0.02 -0.23 -0.04 1.64 1.59 3hsfA20 LEU 44 HD13 0.41 -0.01 -0.05 -0.04 0.93 1.24 3hsfA20 LEU 44 HD23 0.16 -0.01 -0.29 -0.04 0.89 0.71 3hsfA20 PRO 45 HA 0.06 0.14 0.31 -0.51 4.44 4.44 3hsfA20 PRO 45 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.20 3hsfA20 PRO 45 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 3hsfA20 PRO 45 HG2 -0.07 0.08 -0.09 -0.04 2.03 1.90 3hsfA20 PRO 45 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 3hsfA20 PRO 45 HD2 -0.12 -0.15 -0.14 -0.04 3.68 3.23 3hsfA20 PRO 45 HD3 -0.04 0.30 0.24 -0.04 3.65 4.12 3hsfA20 LYS 46 H -0.05 0.03 -0.74 -0.55 8.42 7.11 3hsfA20 LYS 46 HA -0.14 0.03 0.25 -0.75 4.32 3.70 3hsfA20 LYS 46 HB2 -0.10 -0.07 -0.13 -0.04 1.87 1.53 3hsfA20 LYS 46 HB3 -0.15 0.02 -0.11 -0.04 1.79 1.50 3hsfA20 LYS 46 HG2 -0.18 -0.01 -0.02 -0.04 1.46 1.20 3hsfA20 LYS 46 HG3 -0.21 -0.01 0.05 -0.04 1.46 1.25 3hsfA20 LYS 46 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.44 3hsfA20 LYS 46 HD3 -0.14 -0.05 -0.17 -0.04 1.68 1.28 3hsfA20 LYS 46 HE2 -0.20 0.17 -0.01 -0.04 2.99 2.91 3hsfA20 LYS 46 HE3 -0.14 -0.06 0.00 -0.04 2.99 2.75 3hsfA20 TYR 47 H 0.12 0.20 -0.61 -0.55 8.29 7.45 3hsfA20 TYR 47 HA -0.19 0.15 0.87 -0.75 4.56 4.63 3hsfA20 TYR 47 HB2 -0.37 -0.00 0.12 -0.04 3.06 2.77 3hsfA20 TYR 47 HB3 -0.57 -0.08 -0.02 -0.04 2.98 2.26 3hsfA20 TYR 47 HD2 -0.19 0.11 -0.03 -0.04 7.15 7.00 3hsfA20 TYR 47 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.65 3hsfA20 PHE 48 H 0.05 0.29 0.13 -0.55 8.34 8.25 3hsfA20 PHE 48 HA 0.04 0.11 0.60 -0.75 4.62 4.62 3hsfA20 PHE 48 HB2 0.07 0.07 -0.04 -0.04 3.15 3.21 3hsfA20 PHE 48 HB3 0.04 -0.17 -0.03 -0.04 3.06 2.85 3hsfA20 PHE 48 HD2 0.10 0.02 -0.03 -0.04 7.28 7.33 3hsfA20 PHE 48 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 3hsfA20 PHE 48 HZ 0.25 -0.04 -0.08 -0.04 7.32 7.41 3hsfA20 LYS 49 H 0.19 0.00 0.03 -0.55 8.42 8.08 3hsfA20 LYS 49 HA -0.06 0.32 0.87 -0.75 4.32 4.69 3hsfA20 LYS 49 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.91 3hsfA20 LYS 49 HB3 -0.28 -0.00 0.07 -0.04 1.79 1.53 3hsfA20 LYS 49 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 3hsfA20 LYS 49 HG3 -0.14 0.04 0.02 -0.04 1.46 1.33 3hsfA20 LYS 49 HD2 0.01 -0.03 -0.64 -0.04 1.69 0.98 3hsfA20 LYS 49 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 3hsfA20 LYS 49 HE2 -0.05 -0.08 -0.05 -0.04 2.99 2.77 3hsfA20 LYS 49 HE3 -0.06 0.14 -0.09 -0.04 2.99 2.94 3hsfA20 HIS 50 H 0.01 0.10 0.06 -0.55 8.41 8.04 3hsfA20 HIS 50 HA 0.02 0.25 0.86 -0.75 4.63 5.00 3hsfA20 HIS 50 HB2 -0.00 -0.03 0.20 -0.04 3.26 3.39 3hsfA20 HIS 50 HB3 -0.01 0.01 0.15 -0.04 3.20 3.30 3hsfA20 HIS 50 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 3hsfA20 HIS 50 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 3hsfA20 SER 51 H 0.10 0.34 -0.21 -0.55 8.46 8.13 3hsfA20 SER 51 HA -0.04 0.20 0.84 -0.75 4.49 4.74 3hsfA20 SER 51 HB2 0.16 0.07 -0.16 -0.04 3.95 3.98 3hsfA20 SER 51 HB3 -0.01 -0.10 0.06 -0.04 3.93 3.84 3hsfA20 ASN 52 H -0.03 0.18 0.17 -0.55 8.53 8.30 3hsfA20 ASN 52 HA 0.06 0.24 0.62 -0.75 4.76 4.93 3hsfA20 ASN 52 HB2 -0.10 0.07 -0.24 -0.04 2.88 2.56 3hsfA20 ASN 52 HB3 -0.34 -0.21 -0.01 -0.04 2.79 2.19 3hsfA20 ASN 52 HD21 -0.01 0.02 -0.11 -0.04 7.03 6.89 3hsfA20 ASN 52 HD22 0.05 0.03 0.01 -0.04 7.74 7.80 3hsfA20 PHE 53 H 0.27 0.27 0.15 -0.55 8.34 8.47 3hsfA20 PHE 53 HA 0.03 0.10 0.40 -0.75 4.62 4.40 3hsfA20 PHE 53 HB2 -0.20 0.05 0.05 -0.04 3.15 3.01 3hsfA20 PHE 53 HB3 -0.07 0.08 0.15 -0.04 3.06 3.18 3hsfA20 PHE 53 HD2 -0.08 0.03 -0.04 -0.04 7.28 7.14 3hsfA20 PHE 53 HE2 0.03 0.06 0.00 -0.04 7.38 7.43 3hsfA20 PHE 53 HZ 0.03 0.06 0.01 -0.04 7.32 7.38 3hsfA20 ALA 54 H -1.66 0.11 -0.19 -0.55 8.40 6.12 3hsfA20 ALA 54 HA -0.24 0.09 0.38 -0.75 4.34 3.82 3hsfA20 ALA 54 HB3 -0.55 0.04 0.04 -0.04 1.41 0.90 3hsfA20 SER 55 H -0.25 0.10 -0.31 -0.55 8.46 7.46 3hsfA20 SER 55 HA -0.18 0.08 0.41 -0.75 4.49 4.05 3hsfA20 SER 55 HB2 -0.15 -0.07 0.16 -0.04 3.95 3.84 3hsfA20 SER 55 HB3 -0.14 0.04 0.06 -0.04 3.93 3.85 3hsfA20 PHE 56 H 0.08 0.36 -0.26 -0.55 8.34 7.97 3hsfA20 PHE 56 HA 0.02 0.03 0.39 -0.75 4.62 4.31 3hsfA20 PHE 56 HB2 0.09 -0.01 0.11 -0.04 3.15 3.29 3hsfA20 PHE 56 HB3 0.02 0.10 0.07 -0.04 3.06 3.21 3hsfA20 PHE 56 HD2 0.11 -0.01 -0.12 -0.04 7.28 7.22 3hsfA20 PHE 56 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 3hsfA20 PHE 56 HZ -0.15 0.03 -0.06 -0.04 7.32 7.09 3hsfA20 VAL 57 H 0.02 0.37 -0.31 -0.55 8.24 7.78 3hsfA20 VAL 57 HA -0.07 0.01 0.45 -0.75 4.13 3.76 3hsfA20 VAL 57 HB -0.03 0.14 0.15 -0.04 2.12 2.33 3hsfA20 VAL 57 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 3hsfA20 VAL 57 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 3hsfA20 ARG 58 H -0.13 0.42 -0.08 -0.55 8.46 8.12 3hsfA20 ARG 58 HA -0.14 0.04 0.36 -0.75 4.34 3.85 3hsfA20 ARG 58 HB2 -0.20 0.07 0.16 -0.04 1.90 1.90 3hsfA20 ARG 58 HB3 -0.19 0.01 -0.01 -0.04 1.80 1.57 3hsfA20 ARG 58 HG2 -0.10 -0.02 0.03 -0.04 1.67 1.54 3hsfA20 ARG 58 HG3 -0.13 -0.03 0.00 -0.04 1.67 1.47 3hsfA20 ARG 58 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.07 3hsfA20 ARG 58 HD3 -0.13 0.02 0.02 -0.04 3.22 3.10 3hsfA20 GLN 59 H -0.36 0.36 -0.41 -0.55 8.47 7.52 3hsfA20 GLN 59 HA -0.57 0.06 0.39 -0.75 4.36 3.48 3hsfA20 GLN 59 HB2 -1.33 0.12 0.14 -0.04 2.15 1.04 3hsfA20 GLN 59 HB3 -2.74 -0.08 -0.03 -0.04 2.02 -0.86 3hsfA20 GLN 59 HG2 -0.53 0.13 0.07 -0.04 2.40 2.02 3hsfA20 GLN 59 HG3 -0.76 -0.06 -0.03 -0.04 2.39 1.50 3hsfA20 GLN 59 HE21 -0.39 0.02 -0.10 -0.04 6.97 6.46 3hsfA20 GLN 59 HE22 -0.24 -0.01 -0.03 -0.04 7.69 7.37 3hsfA20 LEU 60 H -0.27 0.45 -0.07 -0.55 8.37 7.94 3hsfA20 LEU 60 HA 0.27 -0.05 0.38 -0.75 4.35 4.19 3hsfA20 LEU 60 HB2 -0.17 0.12 0.14 -0.04 1.64 1.69 3hsfA20 LEU 60 HB3 -0.12 -0.10 0.03 -0.04 1.64 1.42 3hsfA20 LEU 60 HG -0.05 0.16 0.15 -0.04 1.64 1.85 3hsfA20 LEU 60 HD13 -0.65 -0.03 -0.03 -0.04 0.93 0.18 3hsfA20 LEU 60 HD23 -0.53 -0.02 0.00 -0.04 0.89 0.29 3hsfA20 ASN 61 H -0.10 0.44 -0.27 -0.55 8.53 8.05 3hsfA20 ASN 61 HA -0.05 0.24 0.46 -0.75 4.76 4.66 3hsfA20 ASN 61 HB2 -0.07 0.05 0.07 -0.04 2.88 2.89 3hsfA20 ASN 61 HB3 -0.09 0.02 -0.06 -0.04 2.79 2.62 3hsfA20 ASN 61 HD21 -0.00 -0.07 -0.08 -0.04 7.03 6.84 3hsfA20 ASN 61 HD22 0.02 0.03 -0.05 -0.04 7.74 7.69 3hsfA20 MET 62 H -0.21 0.32 -0.41 -0.55 8.47 7.62 3hsfA20 MET 62 HA -0.21 0.10 0.63 -0.75 4.52 4.29 3hsfA20 MET 62 HB2 -0.57 0.02 0.16 -0.04 2.15 1.73 3hsfA20 MET 62 HB3 -0.44 -0.09 0.18 -0.04 2.03 1.64 3hsfA20 MET 62 HG2 -0.21 -0.01 -0.01 -0.04 2.63 2.36 3hsfA20 MET 62 HG3 -0.26 -0.10 0.01 -0.04 2.56 2.16 3hsfA20 MET 62 HE3 -0.18 -0.02 0.01 -0.04 2.10 1.88 3hsfA20 TYR 63 H 0.01 0.19 -0.47 -0.55 8.29 7.47 3hsfA20 TYR 63 HA 0.03 0.19 0.97 -0.75 4.56 4.99 3hsfA20 TYR 63 HB2 0.22 0.02 0.10 -0.04 3.06 3.36 3hsfA20 TYR 63 HB3 0.18 -0.07 0.01 -0.04 2.98 3.05 3hsfA20 TYR 63 HD2 -0.02 0.06 -0.05 -0.04 7.15 7.10 3hsfA20 TYR 63 HE2 -0.25 -0.02 0.01 -0.04 6.85 6.54 3hsfA20 GLY 64 H 0.18 0.31 0.20 -0.55 8.43 8.58 3hsfA20 GLY 64 HA2 -0.05 0.08 0.36 -0.51 4.01 3.89 3hsfA20 GLY 64 HA3 -0.02 0.01 0.41 -0.51 4.01 3.90 3hsfA20 TRP 65 H 0.33 0.02 0.24 -0.55 7.97 8.01 3hsfA20 TRP 65 HA 0.09 -0.01 0.47 -0.75 4.62 4.42 3hsfA20 TRP 65 HB2 -0.02 0.04 0.07 -0.04 3.23 3.27 3hsfA20 TRP 65 HB3 0.02 -0.11 0.08 -0.04 3.23 3.18 3hsfA20 TRP 65 HD1 0.12 0.01 0.14 -0.04 7.22 7.45 3hsfA20 TRP 65 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.13 3hsfA20 TRP 65 HE3 0.16 0.01 -0.30 -0.04 7.59 7.41 3hsfA20 TRP 65 HZ2 0.19 0.01 -0.09 -0.04 7.44 7.52 3hsfA20 TRP 65 HZ3 0.07 0.15 -0.15 -0.04 7.13 7.17 3hsfA20 TRP 65 HH2 -0.08 0.00 -0.20 -0.04 7.19 6.86 3hsfA20 HIS 66 H 0.38 0.36 0.35 -0.55 8.41 8.95 3hsfA20 HIS 66 HA 0.10 0.22 0.90 -0.75 4.63 5.09 3hsfA20 HIS 66 HB2 0.09 -0.01 0.05 -0.04 3.26 3.35 3hsfA20 HIS 66 HB3 0.06 -0.01 0.15 -0.04 3.20 3.36 3hsfA20 HIS 66 HD2 0.02 -0.05 0.03 -0.04 6.97 6.93 3hsfA20 HIS 66 HE1 -0.03 -0.05 0.07 -0.04 7.75 7.69 3hsfA20 LYS 67 H 0.30 -0.03 0.07 -0.55 8.42 8.21 3hsfA20 LYS 67 HA 0.26 -0.15 0.48 -0.75 4.32 4.15 3hsfA20 LYS 67 HB2 0.09 -0.01 -0.19 -0.04 1.87 1.72 3hsfA20 LYS 67 HB3 0.13 0.23 0.10 -0.04 1.79 2.22 3hsfA20 LYS 67 HG2 0.21 -0.00 0.10 -0.04 1.46 1.73 3hsfA20 LYS 67 HG3 0.28 0.03 0.19 -0.04 1.46 1.92 3hsfA20 LYS 67 HD2 -0.27 -0.05 0.01 -0.04 1.69 1.34 3hsfA20 LYS 67 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.59 3hsfA20 LYS 67 HE2 0.15 0.04 -0.01 -0.04 2.99 3.13 3hsfA20 LYS 67 HE3 0.50 -0.03 0.00 -0.04 2.99 3.43 3hsfA20 VAL 68 H 0.16 -0.00 0.23 -0.55 8.24 8.09 3hsfA20 VAL 68 HA 0.11 0.13 0.54 -0.75 4.13 4.15 3hsfA20 VAL 68 HB 0.06 -0.08 0.12 -0.04 2.12 2.18 3hsfA20 VAL 68 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 3hsfA20 VAL 68 HG23 0.08 0.02 0.11 -0.04 0.95 1.12 3hsfA20 GLN 69 H 0.06 0.14 0.09 -0.55 8.47 8.21 3hsfA20 GLN 69 HA 0.06 0.29 0.78 -0.75 4.36 4.74 3hsfA20 GLN 69 HB2 0.04 -0.04 0.12 -0.04 2.15 2.23 3hsfA20 GLN 69 HB3 0.04 0.01 0.17 -0.04 2.02 2.20 3hsfA20 GLN 69 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 3hsfA20 GLN 69 HG3 0.07 0.04 -0.14 -0.04 2.39 2.32 3hsfA20 GLN 69 HE21 0.04 -0.04 0.01 -0.04 6.97 6.94 3hsfA20 GLN 69 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 3hsfA20 ASP 70 H 0.04 0.16 -0.48 -0.55 8.40 7.58 3hsfA20 ASP 70 HA 0.01 -0.07 0.25 -0.75 4.63 4.06 3hsfA20 ASP 70 HB2 0.01 -0.05 0.16 -0.04 2.71 2.80 3hsfA20 ASP 70 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3hsfA20 VAL 71 H 0.01 0.12 -0.22 -0.55 8.24 7.59 3hsfA20 VAL 71 HA 0.00 0.06 0.69 -0.75 4.13 4.13 3hsfA20 VAL 71 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 3hsfA20 VAL 71 HG13 0.01 0.09 -0.12 -0.04 0.97 0.91 3hsfA20 VAL 71 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 3hsfA20 LYS 72 H -0.00 0.17 0.10 -0.55 8.42 8.13 3hsfA20 LYS 72 HA -0.01 0.02 0.28 -0.75 4.32 3.85 3hsfA20 LYS 72 HB2 0.00 -0.05 -0.30 -0.04 1.87 1.48 3hsfA20 LYS 72 HB3 -0.00 0.12 0.24 -0.04 1.79 2.11 3hsfA20 LYS 72 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 3hsfA20 LYS 72 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 3hsfA20 LYS 72 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 3hsfA20 LYS 72 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 3hsfA20 LYS 72 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 3hsfA20 LYS 72 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 3hsfA20 SER 73 H -0.02 -0.02 -0.26 -0.55 8.46 7.62 3hsfA20 SER 73 HA -0.05 0.27 0.61 -0.75 4.49 4.56 3hsfA20 SER 73 HB2 -0.04 0.05 -0.06 -0.04 3.95 3.86 3hsfA20 SER 73 HB3 -0.04 -0.09 0.10 -0.04 3.93 3.86 3hsfA20 GLY 74 H -0.04 0.10 0.09 -0.55 8.43 8.04 3hsfA20 GLY 74 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 3hsfA20 GLY 74 HA3 -0.04 0.19 0.47 -0.51 4.01 4.12 3hsfA20 SER 75 H -0.06 0.04 -0.08 -0.55 8.46 7.81 3hsfA20 SER 75 HA -0.09 0.04 0.25 -0.75 4.49 3.94 3hsfA20 SER 75 HB2 -0.05 0.10 0.21 -0.04 3.95 4.17 3hsfA20 SER 75 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 3hsfA20 MET 76 H -0.11 0.13 -0.96 -0.55 8.47 6.99 3hsfA20 MET 76 HA -0.13 0.14 0.19 -0.75 4.52 3.97 3hsfA20 MET 76 HB2 -0.38 0.07 -0.20 -0.04 2.15 1.61 3hsfA20 MET 76 HB3 -0.31 0.17 0.19 -0.04 2.03 2.05 3hsfA20 MET 76 HG2 -0.18 0.08 -0.01 -0.04 2.63 2.48 3hsfA20 MET 76 HG3 -0.29 -0.15 -0.25 -0.04 2.56 1.83 3hsfA20 MET 76 HE3 -0.48 -0.03 -0.02 -0.04 2.10 1.53 3hsfA20 LEU 77 H -0.08 0.17 -0.61 -0.55 8.37 7.31 3hsfA20 LEU 77 HA -0.06 0.03 0.68 -0.75 4.35 4.26 3hsfA20 LEU 77 HB2 -0.04 0.13 0.14 -0.04 1.64 1.82 3hsfA20 LEU 77 HB3 -0.03 -0.15 0.14 -0.04 1.64 1.56 3hsfA20 LEU 77 HG -0.05 0.15 -0.04 -0.04 1.64 1.66 3hsfA20 LEU 77 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 3hsfA20 LEU 77 HD23 -0.01 -0.07 0.07 -0.04 0.89 0.83 3hsfA20 SER 78 H -0.03 0.13 0.09 -0.55 8.46 8.10 3hsfA20 SER 78 HA -0.02 0.01 0.30 -0.75 4.49 4.03 3hsfA20 SER 78 HB2 -0.04 0.09 -0.60 -0.04 3.95 3.37 3hsfA20 SER 78 HB3 -0.02 0.06 0.18 -0.04 3.93 4.10 3hsfA20 ASN 79 H -0.02 -0.05 -0.19 -0.55 8.53 7.73 3hsfA20 ASN 79 HA -0.01 -0.05 0.25 -0.75 4.76 4.20 3hsfA20 ASN 79 HB2 -0.01 0.23 -0.17 -0.04 2.88 2.89 3hsfA20 ASN 79 HB3 -0.01 0.02 0.19 -0.04 2.79 2.95 3hsfA20 ASN 79 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 3hsfA20 ASN 79 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 3hsfA20 ASN 80 H -0.01 -0.21 -0.12 -0.55 8.53 7.64 3hsfA20 ASN 80 HA -0.01 0.22 0.79 -0.75 4.76 5.01 3hsfA20 ASN 80 HB2 -0.03 0.18 0.07 -0.04 2.88 3.06 3hsfA20 ASN 80 HB3 -0.01 -0.05 -0.09 -0.04 2.79 2.60 3hsfA20 ASN 80 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 3hsfA20 ASN 80 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 3hsfA20 ASP 81 H -0.01 0.02 0.15 -0.55 8.40 8.01 3hsfA20 ASP 81 HA 0.01 -0.02 0.35 -0.75 4.63 4.21 3hsfA20 ASP 81 HB2 0.01 -0.07 -0.32 -0.04 2.71 2.28 3hsfA20 ASP 81 HB3 0.02 0.18 0.22 -0.04 2.70 3.08 3hsfA20 SER 82 H 0.02 0.08 -0.62 -0.55 8.46 7.39 3hsfA20 SER 82 HA 0.18 -0.07 0.35 -0.75 4.49 4.20 3hsfA20 SER 82 HB2 0.05 0.12 -0.24 -0.04 3.95 3.84 3hsfA20 SER 82 HB3 0.09 -0.21 0.13 -0.04 3.93 3.90 3hsfA20 ARG 83 H 0.04 0.12 -0.01 -0.55 8.46 8.06 3hsfA20 ARG 83 HA 0.07 0.30 0.67 -0.75 4.34 4.62 3hsfA20 ARG 83 HB2 -0.01 -0.05 -0.25 -0.04 1.90 1.55 3hsfA20 ARG 83 HB3 -0.06 0.02 0.17 -0.04 1.80 1.89 3hsfA20 ARG 83 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.57 3hsfA20 ARG 83 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 3hsfA20 ARG 83 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 3hsfA20 ARG 83 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.04 3hsfA20 TRP 84 H 0.29 0.26 0.14 -0.55 7.97 8.11 3hsfA20 TRP 84 HA -0.01 0.20 0.82 -0.75 4.62 4.87 3hsfA20 TRP 84 HB2 -0.21 -0.02 0.05 -0.04 3.23 3.01 3hsfA20 TRP 84 HB3 0.04 -0.05 0.05 -0.04 3.23 3.23 3hsfA20 TRP 84 HD1 -0.06 -0.02 -0.11 -0.04 7.22 6.99 3hsfA20 TRP 84 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 3hsfA20 TRP 84 HE3 0.25 -0.02 -0.01 -0.04 7.59 7.77 3hsfA20 TRP 84 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 3hsfA20 TRP 84 HZ3 0.11 0.01 -0.02 -0.04 7.13 7.19 3hsfA20 TRP 84 HH2 0.10 0.00 -0.04 -0.04 7.19 7.21 3hsfA20 GLU 85 H 0.27 0.12 0.07 -0.55 8.60 8.52 3hsfA20 GLU 85 HA -0.09 0.38 0.78 -0.75 4.29 4.60 3hsfA20 GLU 85 HB2 0.02 0.06 -0.32 -0.04 2.09 1.80 3hsfA20 GLU 85 HB3 0.08 -0.08 0.06 -0.04 1.99 2.01 3hsfA20 GLU 85 HG2 0.07 -0.03 -0.16 -0.04 2.34 2.17 3hsfA20 GLU 85 HG3 0.01 0.12 0.06 -0.04 2.34 2.48 3hsfA20 PHE 86 H -0.18 0.30 0.17 -0.55 8.34 8.07 3hsfA20 PHE 86 HA 0.16 0.02 0.75 -0.75 4.62 4.80 3hsfA20 PHE 86 HB2 -0.24 -0.02 0.15 -0.04 3.15 3.00 3hsfA20 PHE 86 HB3 -0.05 0.03 0.05 -0.04 3.06 3.04 3hsfA20 PHE 86 HD2 -0.23 0.02 -0.22 -0.04 7.28 6.80 3hsfA20 PHE 86 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 3hsfA20 PHE 86 HZ -0.33 -0.00 -0.08 -0.04 7.32 6.87 3hsfA20 GLU 87 H 0.39 0.09 0.18 -0.55 8.60 8.71 3hsfA20 GLU 87 HA 0.29 0.15 0.87 -0.75 4.29 4.84 3hsfA20 GLU 87 HB2 0.21 0.17 -0.04 -0.04 2.09 2.39 3hsfA20 GLU 87 HB3 0.17 0.06 -0.04 -0.04 1.99 2.14 3hsfA20 GLU 87 HG2 0.16 0.02 -0.21 -0.04 2.34 2.27 3hsfA20 GLU 87 HG3 0.17 0.01 -0.23 -0.04 2.34 2.25 3hsfA20 ASN 88 H 0.16 0.18 0.16 -0.55 8.53 8.48 3hsfA20 ASN 88 HA 0.00 0.10 0.93 -0.75 4.76 5.04 3hsfA20 ASN 88 HB2 -0.34 0.32 0.12 -0.04 2.88 2.93 3hsfA20 ASN 88 HB3 -0.16 -0.11 0.00 -0.04 2.79 2.49 3hsfA20 ASN 88 HD21 -0.26 -0.04 -0.11 -0.04 7.03 6.58 3hsfA20 ASN 88 HD22 -0.42 0.04 -0.09 -0.04 7.74 7.23 3hsfA20 GLU 89 H 0.01 0.24 0.06 -0.55 8.60 8.36 3hsfA20 GLU 89 HA -0.01 0.17 0.86 -0.75 4.29 4.56 3hsfA20 GLU 89 HB2 -0.34 0.03 0.10 -0.04 2.09 1.84 3hsfA20 GLU 89 HB3 -0.19 0.03 0.26 -0.04 1.99 2.04 3hsfA20 GLU 89 HG2 -0.40 0.08 0.07 -0.04 2.34 2.05 3hsfA20 GLU 89 HG3 -0.31 -0.00 0.07 -0.04 2.34 2.06 3hsfA20 ARG 90 H 0.13 0.29 -0.14 -0.55 8.46 8.19 3hsfA20 ARG 90 HA -0.01 0.18 0.60 -0.75 4.34 4.35 3hsfA20 ARG 90 HB2 0.06 -0.01 0.05 -0.04 1.90 1.95 3hsfA20 ARG 90 HB3 0.03 0.02 0.16 -0.04 1.80 1.97 3hsfA20 ARG 90 HG2 -0.06 0.06 -0.14 -0.04 1.67 1.48 3hsfA20 ARG 90 HG3 -0.05 -0.05 -0.07 -0.04 1.67 1.45 3hsfA20 ARG 90 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.10 3hsfA20 ARG 90 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3hsfA20 HIS 91 H -0.11 0.16 -0.53 -0.55 8.41 7.39 3hsfA20 HIS 91 HA -0.02 0.14 0.74 -0.75 4.63 4.74 3hsfA20 HIS 91 HB2 -0.01 0.01 -0.02 -0.04 3.26 3.20 3hsfA20 HIS 91 HB3 -0.01 0.05 -0.15 -0.04 3.20 3.04 3hsfA20 HIS 91 HD2 -0.01 0.02 -0.12 -0.04 6.97 6.80 3hsfA20 HIS 91 HE1 -0.02 0.05 0.04 -0.04 7.75 7.78 3hsfA20 ALA 92 H 0.01 0.16 0.01 -0.55 8.40 8.04 3hsfA20 ALA 92 HA -0.03 0.04 0.18 -0.75 4.34 3.77 3hsfA20 ALA 92 HB3 -0.08 0.04 -0.03 -0.04 1.41 1.30