============================================================================= 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 -4.500 8.210 -1.183 -99.200 -91.000 TRP 10 1.040 -6.264 8.462 -11.036 -99.200 -91.000 TRP6 10 1.020 -6.232 6.123 -11.556 -99.200 -91.000 PHE 21 1.000 12.485 2.090 -6.639 -99.200 -91.000 HIS 23 0.900 4.928 -0.032 -15.481 -99.200 -91.000 TRP 24 1.040 -1.013 1.993 -12.877 -99.200 -91.000 TRP6 24 1.020 -2.912 1.769 -11.432 -99.200 -91.000 PHE 39 1.000 5.846 2.509 -3.455 -99.200 -91.000 TYR 47 0.840 5.305 11.289 -5.379 -99.200 -91.000 PHE 48 1.000 1.410 9.929 0.206 -99.200 -91.000 HIS 50 0.900 5.948 15.255 8.252 -99.200 -91.000 PHE 53 1.000 5.083 -0.192 6.463 -99.200 -91.000 PHE 56 1.000 -0.378 4.905 -1.029 -99.200 -91.000 TYR 63 0.840 -9.510 8.178 -0.587 -99.200 -91.000 TRP 65 1.040 -7.837 1.831 -4.914 -99.200 -91.000 TRP6 65 1.020 -7.285 1.091 -7.125 -99.200 -91.000 HIS 66 0.900 -12.272 -4.481 -1.936 -99.200 -91.000 TRP 84 1.040 3.421 -6.656 -0.525 -99.200 -91.000 TRP6 84 1.020 2.166 -6.229 1.472 -99.200 -91.000 PHE 86 1.000 -1.202 -2.723 -3.277 -99.200 -91.000 HIS 91 0.900 -12.679 -8.897 -13.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA2 ALA 1 HA 0.08 -0.09 0.20 -0.75 4.34 3.77 3hsfA2 ALA 1 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 3hsfA2 ARG 2 H 0.08 0.06 -0.05 -0.55 8.46 8.00 3hsfA2 ARG 2 HA 0.11 0.08 0.48 -0.75 4.34 4.26 3hsfA2 ARG 2 HB2 0.08 -0.05 0.11 -0.04 1.90 2.00 3hsfA2 ARG 2 HB3 0.08 0.19 -0.09 -0.04 1.80 1.94 3hsfA2 ARG 2 HG2 0.06 -0.04 -0.01 -0.04 1.67 1.63 3hsfA2 ARG 2 HG3 0.05 -0.05 0.06 -0.04 1.67 1.69 3hsfA2 ARG 2 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 3hsfA2 ARG 2 HD3 0.05 0.14 -0.23 -0.04 3.22 3.14 3hsfA2 PRO 3 HA 0.05 0.22 0.62 -0.51 4.44 4.82 3hsfA2 PRO 3 HB2 -0.06 -0.18 0.13 -0.04 2.28 2.13 3hsfA2 PRO 3 HB3 0.12 0.15 0.13 -0.04 2.02 2.38 3hsfA2 PRO 3 HG2 -0.52 -0.17 0.04 -0.04 2.03 1.34 3hsfA2 PRO 3 HG3 0.00 0.19 0.06 -0.04 2.03 2.24 3hsfA2 PRO 3 HD2 0.01 0.11 0.07 -0.04 3.68 3.84 3hsfA2 PRO 3 HD3 0.07 0.14 0.03 -0.04 3.65 3.85 3hsfA2 ALA 4 H 0.06 0.20 0.18 -0.55 8.40 8.29 3hsfA2 ALA 4 HA 0.04 0.15 0.44 -0.75 4.34 4.21 3hsfA2 ALA 4 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3hsfA2 PHE 5 H 0.03 0.07 -0.19 -0.55 8.34 7.69 3hsfA2 PHE 5 HA -0.05 0.12 0.41 -0.75 4.62 4.35 3hsfA2 PHE 5 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 3hsfA2 PHE 5 HB3 -1.01 0.01 0.01 -0.04 3.06 2.03 3hsfA2 PHE 5 HD2 -0.08 0.02 -0.15 -0.04 7.28 7.04 3hsfA2 PHE 5 HE2 -0.20 0.01 -0.14 -0.04 7.38 7.01 3hsfA2 PHE 5 HZ -1.71 0.01 -0.06 -0.04 7.32 5.52 3hsfA2 VAL 6 H -0.23 0.09 -0.25 -0.55 8.24 7.30 3hsfA2 VAL 6 HA -0.33 0.07 0.36 -0.75 4.13 3.47 3hsfA2 VAL 6 HB 0.01 0.10 0.01 -0.04 2.12 2.19 3hsfA2 VAL 6 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 3hsfA2 VAL 6 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 3hsfA2 ASN 7 H -0.03 0.27 -0.48 -0.55 8.53 7.74 3hsfA2 ASN 7 HA 0.26 0.08 0.40 -0.75 4.76 4.75 3hsfA2 ASN 7 HB2 0.04 0.06 0.13 -0.04 2.88 3.07 3hsfA2 ASN 7 HB3 0.08 -0.02 -0.03 -0.04 2.79 2.78 3hsfA2 ASN 7 HD21 0.19 -0.02 -0.00 -0.04 7.03 7.16 3hsfA2 ASN 7 HD22 0.12 0.03 -0.05 -0.04 7.74 7.80 3hsfA2 LYS 8 H -0.10 0.41 -0.23 -0.55 8.42 7.94 3hsfA2 LYS 8 HA -0.01 0.07 0.50 -0.75 4.32 4.13 3hsfA2 LYS 8 HB2 -0.12 -0.05 0.07 -0.04 1.87 1.73 3hsfA2 LYS 8 HB3 -0.06 0.02 0.09 -0.04 1.79 1.80 3hsfA2 LYS 8 HG2 -0.20 0.15 0.29 -0.04 1.46 1.66 3hsfA2 LYS 8 HG3 -0.46 0.11 -0.07 -0.04 1.46 0.99 3hsfA2 LYS 8 HD2 -0.02 -0.08 -0.02 -0.04 1.69 1.52 3hsfA2 LYS 8 HD3 -0.20 -0.03 -0.07 -0.04 1.68 1.33 3hsfA2 LYS 8 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3hsfA2 LYS 8 HE3 0.07 -0.03 -0.12 -0.04 2.99 2.88 3hsfA2 LEU 9 H -0.31 0.29 -0.52 -0.55 8.37 7.29 3hsfA2 LEU 9 HA -0.21 0.01 0.54 -0.75 4.35 3.94 3hsfA2 LEU 9 HB2 -0.65 0.06 0.03 -0.04 1.64 1.04 3hsfA2 LEU 9 HB3 -0.61 0.13 0.07 -0.04 1.64 1.19 3hsfA2 LEU 9 HG -0.28 -0.03 -0.09 -0.04 1.64 1.20 3hsfA2 LEU 9 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 3hsfA2 LEU 9 HD23 -0.45 0.01 -0.09 -0.04 0.89 0.31 3hsfA2 TRP 10 H -0.05 0.41 -0.28 -0.55 7.97 7.50 3hsfA2 TRP 10 HA 0.21 0.07 0.38 -0.75 4.62 4.54 3hsfA2 TRP 10 HB2 0.05 0.14 0.08 -0.04 3.23 3.45 3hsfA2 TRP 10 HB3 0.06 -0.03 0.09 -0.04 3.23 3.31 3hsfA2 TRP 10 HD1 0.04 -0.04 -0.04 -0.04 7.22 7.15 3hsfA2 TRP 10 HE1 0.09 -0.02 -0.06 -0.04 10.20 10.16 3hsfA2 TRP 10 HE3 0.15 -0.02 -0.03 -0.04 7.59 7.65 3hsfA2 TRP 10 HZ2 0.17 0.01 -0.03 -0.04 7.44 7.55 3hsfA2 TRP 10 HZ3 -0.67 0.01 -0.09 -0.04 7.13 6.34 3hsfA2 TRP 10 HH2 0.14 0.03 -0.04 -0.04 7.19 7.28 3hsfA2 SER 11 H 0.13 0.14 -0.75 -0.55 8.46 7.44 3hsfA2 SER 11 HA 0.19 0.20 0.86 -0.75 4.49 4.98 3hsfA2 SER 11 HB2 0.13 -0.04 0.02 -0.04 3.95 4.02 3hsfA2 SER 11 HB3 0.13 0.06 -0.03 -0.04 3.93 4.06 3hsfA2 MET 12 H -0.01 0.30 0.03 -0.55 8.47 8.25 3hsfA2 MET 12 HA -0.05 0.03 0.56 -0.75 4.52 4.31 3hsfA2 MET 12 HB2 -0.59 -0.02 0.01 -0.04 2.15 1.52 3hsfA2 MET 12 HB3 -0.87 0.04 0.08 -0.04 2.03 1.25 3hsfA2 MET 12 HG2 -0.25 0.06 0.04 -0.04 2.63 2.44 3hsfA2 MET 12 HG3 -0.11 -0.09 0.22 -0.04 2.56 2.53 3hsfA2 MET 12 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 3hsfA2 VAL 13 H 0.06 0.34 -0.12 -0.55 8.24 7.98 3hsfA2 VAL 13 HA -0.07 0.04 0.34 -0.75 4.13 3.68 3hsfA2 VAL 13 HB 0.40 0.11 -0.05 -0.04 2.12 2.54 3hsfA2 VAL 13 HG13 -1.14 -0.02 -0.05 -0.04 0.97 -0.28 3hsfA2 VAL 13 HG23 -0.16 -0.02 0.02 -0.04 0.95 0.75 3hsfA2 ASN 14 H 0.27 0.03 -0.89 -0.55 8.53 7.39 3hsfA2 ASN 14 HA 0.56 0.04 0.27 -0.75 4.76 4.87 3hsfA2 ASN 14 HB2 0.27 0.18 0.04 -0.04 2.88 3.34 3hsfA2 ASN 14 HB3 0.19 -0.07 0.12 -0.04 2.79 2.99 3hsfA2 ASN 14 HD21 0.14 0.08 0.03 -0.04 7.03 7.24 3hsfA2 ASN 14 HD22 0.10 -0.02 -0.02 -0.04 7.74 7.76 3hsfA2 ASP 15 H 0.14 -0.05 0.01 -0.55 8.40 7.95 3hsfA2 ASP 15 HA 0.03 0.11 -0.01 -0.75 4.63 4.01 3hsfA2 ASP 15 HB2 -0.20 -0.06 0.25 -0.04 2.71 2.66 3hsfA2 ASP 15 HB3 -0.14 0.29 0.39 -0.04 2.70 3.20 3hsfA2 LYS 16 H 0.09 0.05 0.11 -0.55 8.42 8.12 3hsfA2 LYS 16 HA 0.03 0.24 0.77 -0.75 4.32 4.61 3hsfA2 LYS 16 HB2 0.08 0.01 0.15 -0.04 1.87 2.07 3hsfA2 LYS 16 HB3 0.08 -0.08 0.20 -0.04 1.79 1.94 3hsfA2 LYS 16 HG2 0.03 0.04 0.06 -0.04 1.46 1.56 3hsfA2 LYS 16 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 3hsfA2 LYS 16 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 3hsfA2 LYS 16 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 3hsfA2 LYS 16 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 3hsfA2 LYS 16 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3hsfA2 SER 17 H 0.10 0.10 0.17 -0.55 8.46 8.28 3hsfA2 SER 17 HA 0.05 0.20 0.68 -0.75 4.49 4.67 3hsfA2 SER 17 HB2 0.09 0.07 0.06 -0.04 3.95 4.13 3hsfA2 SER 17 HB3 0.07 0.02 0.09 -0.04 3.93 4.08 3hsfA2 ASN 18 H 0.11 0.01 -0.06 -0.55 8.53 8.04 3hsfA2 ASN 18 HA 0.23 0.23 0.69 -0.75 4.76 5.16 3hsfA2 ASN 18 HB2 0.12 0.16 0.07 -0.04 2.88 3.20 3hsfA2 ASN 18 HB3 0.24 -0.13 0.18 -0.04 2.79 3.04 3hsfA2 ASN 18 HD21 0.04 0.19 0.11 -0.04 7.03 7.32 3hsfA2 ASN 18 HD22 0.09 0.01 0.02 -0.04 7.74 7.83 3hsfA2 GLU 19 H 0.02 0.23 -0.97 -0.55 8.60 7.33 3hsfA2 GLU 19 HA -0.10 0.14 0.37 -0.75 4.29 3.94 3hsfA2 GLU 19 HB2 -0.04 0.20 -0.13 -0.04 2.09 2.09 3hsfA2 GLU 19 HB3 -0.07 -0.05 -0.09 -0.04 1.99 1.73 3hsfA2 GLU 19 HG2 -0.22 -0.02 0.19 -0.04 2.34 2.25 3hsfA2 GLU 19 HG3 -0.09 0.10 0.14 -0.04 2.34 2.46 3hsfA2 LYS 20 H -0.13 0.07 -0.55 -0.55 8.42 7.25 3hsfA2 LYS 20 HA -0.23 0.20 0.70 -0.75 4.32 4.23 3hsfA2 LYS 20 HB2 -0.38 0.00 0.03 -0.04 1.87 1.48 3hsfA2 LYS 20 HB3 -0.69 -0.03 0.17 -0.04 1.79 1.21 3hsfA2 LYS 20 HG2 -0.18 0.07 -0.03 -0.04 1.46 1.28 3hsfA2 LYS 20 HG3 -0.15 -0.01 -0.09 -0.04 1.46 1.17 3hsfA2 LYS 20 HD2 -0.22 -0.02 0.03 -0.04 1.69 1.44 3hsfA2 LYS 20 HD3 -0.12 -0.01 -0.00 -0.04 1.68 1.50 3hsfA2 LYS 20 HE2 -0.13 0.02 -0.00 -0.04 2.99 2.83 3hsfA2 LYS 20 HE3 -0.21 -0.01 0.02 -0.04 2.99 2.74 3hsfA2 PHE 21 H -0.02 0.47 -0.62 -0.55 8.34 7.62 3hsfA2 PHE 21 HA 0.04 0.03 0.64 -0.75 4.62 4.57 3hsfA2 PHE 21 HB2 0.10 -0.03 0.06 -0.04 3.15 3.24 3hsfA2 PHE 21 HB3 0.24 -0.09 0.01 -0.04 3.06 3.18 3hsfA2 PHE 21 HD2 0.02 -0.06 -0.01 -0.04 7.28 7.19 3hsfA2 PHE 21 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.25 3hsfA2 PHE 21 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.19 3hsfA2 ILE 22 H 0.30 0.14 0.18 -0.55 8.25 8.32 3hsfA2 ILE 22 HA -0.07 0.16 0.77 -0.75 4.18 4.29 3hsfA2 ILE 22 HB 0.05 -0.13 0.03 -0.04 1.89 1.80 3hsfA2 ILE 22 HG12 -0.27 0.16 -0.07 -0.04 1.49 1.26 3hsfA2 ILE 22 HG13 -0.34 0.01 0.06 -0.04 1.21 0.90 3hsfA2 ILE 22 HG23 0.11 0.03 -0.07 -0.04 0.93 0.96 3hsfA2 ILE 22 HD13 -0.32 -0.04 -0.09 -0.04 0.88 0.38 3hsfA2 HIS 23 H -0.13 0.18 0.25 -0.55 8.41 8.17 3hsfA2 HIS 23 HA -0.01 0.26 0.58 -0.75 4.63 4.70 3hsfA2 HIS 23 HB2 0.01 0.17 -0.27 -0.04 3.26 3.12 3hsfA2 HIS 23 HB3 -0.01 -0.07 0.01 -0.04 3.20 3.09 3hsfA2 HIS 23 HD2 0.21 0.16 0.28 -0.04 6.97 7.58 3hsfA2 HIS 23 HE1 0.06 -0.09 0.02 -0.04 7.75 7.69 3hsfA2 TRP 24 H 0.32 0.22 0.23 -0.55 7.97 8.20 3hsfA2 TRP 24 HA -0.01 0.18 0.65 -0.75 4.62 4.69 3hsfA2 TRP 24 HB2 -0.03 0.02 0.13 -0.04 3.23 3.31 3hsfA2 TRP 24 HB3 0.03 -0.31 0.18 -0.04 3.23 3.08 3hsfA2 TRP 24 HD1 0.18 0.09 0.11 -0.04 7.22 7.56 3hsfA2 TRP 24 HE1 0.22 -0.09 -0.48 -0.04 10.20 9.81 3hsfA2 TRP 24 HE3 0.16 -0.11 -0.72 -0.04 7.59 6.88 3hsfA2 TRP 24 HZ2 0.09 -0.01 -0.15 -0.04 7.44 7.33 3hsfA2 TRP 24 HZ3 0.37 0.12 -0.07 -0.04 7.13 7.51 3hsfA2 TRP 24 HH2 -0.02 -0.03 -0.10 -0.04 7.19 7.00 3hsfA2 SER 25 H 0.31 0.04 0.28 -0.55 8.46 8.54 3hsfA2 SER 25 HA -0.01 0.21 0.62 -0.75 4.49 4.56 3hsfA2 SER 25 HB2 0.08 0.03 0.12 -0.04 3.95 4.14 3hsfA2 SER 25 HB3 0.09 0.03 0.17 -0.04 3.93 4.17 3hsfA2 THR 26 H 0.02 0.08 0.12 -0.55 8.28 7.96 3hsfA2 THR 26 HA 0.01 0.06 0.40 -0.75 4.39 4.10 3hsfA2 THR 26 HB 0.02 0.02 0.02 -0.04 4.32 4.34 3hsfA2 THR 26 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 3hsfA2 SER 27 H 0.01 0.12 0.15 -0.55 8.46 8.19 3hsfA2 SER 27 HA -0.00 0.00 0.31 -0.75 4.49 4.05 3hsfA2 SER 27 HB2 -0.01 0.06 0.17 -0.04 3.95 4.14 3hsfA2 SER 27 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 3hsfA2 GLY 28 H 0.03 0.20 -0.64 -0.55 8.43 7.48 3hsfA2 GLY 28 HA2 0.15 -0.08 0.26 -0.51 4.01 3.83 3hsfA2 GLY 28 HA3 -0.13 0.02 0.30 -0.51 4.01 3.68 3hsfA2 GLU 29 H 0.31 -0.14 0.02 -0.55 8.60 8.24 3hsfA2 GLU 29 HA 0.12 0.24 0.85 -0.75 4.29 4.76 3hsfA2 GLU 29 HB2 0.08 0.18 -0.22 -0.04 2.09 2.08 3hsfA2 GLU 29 HB3 0.14 -0.23 0.12 -0.04 1.99 1.98 3hsfA2 GLU 29 HG2 0.08 -0.08 -0.04 -0.04 2.34 2.26 3hsfA2 GLU 29 HG3 0.17 0.00 -0.06 -0.04 2.34 2.42 3hsfA2 SER 30 H 0.30 -0.01 0.21 -0.55 8.46 8.41 3hsfA2 SER 30 HA 0.57 0.34 0.99 -0.75 4.49 5.64 3hsfA2 SER 30 HB2 0.11 -0.05 -0.09 -0.04 3.95 3.88 3hsfA2 SER 30 HB3 0.23 0.18 -0.09 -0.04 3.93 4.20 3hsfA2 ILE 31 H 0.02 0.44 0.30 -0.55 8.25 8.46 3hsfA2 ILE 31 HA -0.60 0.17 0.74 -0.75 4.18 3.74 3hsfA2 ILE 31 HB -0.16 -0.09 0.17 -0.04 1.89 1.77 3hsfA2 ILE 31 HG12 -1.87 0.07 -0.11 -0.04 1.49 -0.46 3hsfA2 ILE 31 HG13 -0.68 0.03 -0.01 -0.04 1.21 0.51 3hsfA2 ILE 31 HG23 -0.50 0.00 -0.16 -0.04 0.93 0.24 3hsfA2 ILE 31 HD13 -0.61 -0.01 -0.05 -0.04 0.88 0.17 3hsfA2 VAL 32 H -0.26 0.56 0.26 -0.55 8.24 8.24 3hsfA2 VAL 32 HA -0.25 0.16 0.90 -0.75 4.13 4.18 3hsfA2 VAL 32 HB -0.09 0.19 0.11 -0.04 2.12 2.29 3hsfA2 VAL 32 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.70 3hsfA2 VAL 32 HG23 -0.06 -0.02 -0.19 -0.04 0.95 0.63 3hsfA2 VAL 33 H -0.22 0.39 0.10 -0.55 8.24 7.96 3hsfA2 VAL 33 HA -0.20 0.29 0.89 -0.75 4.13 4.35 3hsfA2 VAL 33 HB -0.14 -0.15 0.18 -0.04 2.12 1.97 3hsfA2 VAL 33 HG13 -0.29 -0.03 -0.27 -0.04 0.97 0.34 3hsfA2 VAL 33 HG23 -0.49 0.01 -0.24 -0.04 0.95 0.19 3hsfA2 PRO 34 HA 0.00 0.13 0.52 -0.51 4.44 4.58 3hsfA2 PRO 34 HB2 0.02 -0.00 0.00 -0.04 2.28 2.26 3hsfA2 PRO 34 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 3hsfA2 PRO 34 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 3hsfA2 PRO 34 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 3hsfA2 PRO 34 HD2 -0.01 0.21 0.26 -0.04 3.68 4.11 3hsfA2 PRO 34 HD3 -0.04 0.29 0.01 -0.04 3.65 3.86 3hsfA2 ASN 35 H 0.04 0.27 -0.23 -0.55 8.53 8.07 3hsfA2 ASN 35 HA 0.04 0.16 0.91 -0.75 4.76 5.11 3hsfA2 ASN 35 HB2 0.27 0.13 0.15 -0.04 2.88 3.39 3hsfA2 ASN 35 HB3 0.16 -0.21 0.10 -0.04 2.79 2.80 3hsfA2 ASN 35 HD21 0.09 0.10 -0.05 -0.04 7.03 7.13 3hsfA2 ASN 35 HD22 0.04 0.02 -0.07 -0.04 7.74 7.70 3hsfA2 ARG 36 H -0.04 0.30 0.00 -0.55 8.46 8.18 3hsfA2 ARG 36 HA -0.18 0.13 0.54 -0.75 4.34 4.08 3hsfA2 ARG 36 HB2 -0.39 0.07 0.04 -0.04 1.90 1.58 3hsfA2 ARG 36 HB3 -0.28 0.04 0.04 -0.04 1.80 1.56 3hsfA2 ARG 36 HG2 -0.43 -0.08 0.06 -0.04 1.67 1.18 3hsfA2 ARG 36 HG3 -0.79 0.03 0.02 -0.04 1.67 0.89 3hsfA2 ARG 36 HD2 -1.15 -0.02 -0.04 -0.04 3.22 1.97 3hsfA2 ARG 36 HD3 -1.76 0.03 -0.02 -0.04 3.22 1.43 3hsfA2 GLU 37 H -0.06 0.11 -0.04 -0.55 8.60 8.07 3hsfA2 GLU 37 HA -0.13 0.11 0.48 -0.75 4.29 4.00 3hsfA2 GLU 37 HB2 -0.05 0.07 0.03 -0.04 2.09 2.10 3hsfA2 GLU 37 HB3 -0.05 0.04 0.08 -0.04 1.99 2.02 3hsfA2 GLU 37 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 3hsfA2 GLU 37 HG3 -0.01 0.06 -0.12 -0.04 2.34 2.23 3hsfA2 ARG 38 H -0.02 0.04 -0.31 -0.55 8.46 7.61 3hsfA2 ARG 38 HA -0.13 0.17 0.61 -0.75 4.34 4.24 3hsfA2 ARG 38 HB2 0.13 0.00 0.04 -0.04 1.90 2.03 3hsfA2 ARG 38 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.78 3hsfA2 ARG 38 HG2 0.07 0.06 -0.01 -0.04 1.67 1.75 3hsfA2 ARG 38 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.43 3hsfA2 ARG 38 HD2 0.11 -0.07 0.01 -0.04 3.22 3.22 3hsfA2 ARG 38 HD3 0.19 0.08 -0.00 -0.04 3.22 3.45 3hsfA2 PHE 39 H -0.05 0.20 -0.28 -0.55 8.34 7.66 3hsfA2 PHE 39 HA -0.67 0.11 0.30 -0.75 4.62 3.62 3hsfA2 PHE 39 HB2 -0.14 0.13 0.08 -0.04 3.15 3.18 3hsfA2 PHE 39 HB3 -0.23 -0.05 0.20 -0.04 3.06 2.94 3hsfA2 PHE 39 HD2 -0.16 -0.02 -0.11 -0.04 7.28 6.94 3hsfA2 PHE 39 HE2 -0.29 0.01 -0.12 -0.04 7.38 6.94 3hsfA2 PHE 39 HZ -0.42 0.02 -0.16 -0.04 7.32 6.72 3hsfA2 VAL 40 H 0.02 0.39 -0.13 -0.55 8.24 7.96 3hsfA2 VAL 40 HA -0.27 -0.04 0.39 -0.75 4.13 3.46 3hsfA2 VAL 40 HB -0.06 0.11 0.05 -0.04 2.12 2.19 3hsfA2 VAL 40 HG13 0.12 -0.02 0.00 -0.04 0.97 1.03 3hsfA2 VAL 40 HG23 0.02 0.08 0.10 -0.04 0.95 1.11 3hsfA2 GLN 41 H -0.19 0.20 -0.51 -0.55 8.47 7.42 3hsfA2 GLN 41 HA -0.10 0.05 0.51 -0.75 4.36 4.06 3hsfA2 GLN 41 HB2 -0.11 0.08 0.13 -0.04 2.15 2.21 3hsfA2 GLN 41 HB3 -0.13 0.07 -0.02 -0.04 2.02 1.89 3hsfA2 GLN 41 HG2 -0.06 0.01 0.08 -0.04 2.40 2.39 3hsfA2 GLN 41 HG3 -0.05 -0.04 0.09 -0.04 2.39 2.35 3hsfA2 GLN 41 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.91 3hsfA2 GLN 41 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 3hsfA2 GLU 42 H -0.42 0.37 -0.34 -0.55 8.60 7.66 3hsfA2 GLU 42 HA -0.16 0.17 0.86 -0.75 4.29 4.40 3hsfA2 GLU 42 HB2 -0.80 0.15 0.08 -0.04 2.09 1.47 3hsfA2 GLU 42 HB3 -0.16 -0.03 0.19 -0.04 1.99 1.94 3hsfA2 GLU 42 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.27 3hsfA2 GLU 42 HG3 -0.15 -0.04 -0.35 -0.04 2.34 1.76 3hsfA2 VAL 43 H -0.37 0.06 -0.14 -0.55 8.24 7.24 3hsfA2 VAL 43 HA -0.13 0.12 0.63 -0.75 4.13 4.00 3hsfA2 VAL 43 HB -1.94 -0.01 -0.12 -0.04 2.12 0.00 3hsfA2 VAL 43 HG13 -0.35 -0.02 -0.07 -0.04 0.97 0.49 3hsfA2 VAL 43 HG23 -0.41 0.02 -0.22 -0.04 0.95 0.29 3hsfA2 LEU 44 H -0.36 0.28 0.21 -0.55 8.37 7.94 3hsfA2 LEU 44 HA 0.10 0.05 0.48 -0.75 4.35 4.23 3hsfA2 LEU 44 HB2 -0.13 -0.08 0.19 -0.04 1.64 1.58 3hsfA2 LEU 44 HB3 -0.04 0.19 0.15 -0.04 1.64 1.90 3hsfA2 LEU 44 HG 0.06 -0.06 -0.14 -0.04 1.64 1.46 3hsfA2 LEU 44 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3hsfA2 LEU 44 HD23 -0.00 -0.00 -0.27 -0.04 0.89 0.58 3hsfA2 PRO 45 HA 0.04 -0.05 0.63 -0.51 4.44 4.55 3hsfA2 PRO 45 HB2 -0.05 0.08 -0.02 -0.04 2.28 2.25 3hsfA2 PRO 45 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 3hsfA2 PRO 45 HG2 -0.07 0.10 -0.07 -0.04 2.03 1.95 3hsfA2 PRO 45 HG3 -0.06 0.09 0.08 -0.04 2.03 2.10 3hsfA2 PRO 45 HD2 -0.12 -0.14 -0.09 -0.04 3.68 3.29 3hsfA2 PRO 45 HD3 -0.08 0.35 0.25 -0.04 3.65 4.14 3hsfA2 LYS 46 H 0.03 0.12 -0.59 -0.55 8.42 7.42 3hsfA2 LYS 46 HA -0.13 0.12 0.35 -0.75 4.32 3.90 3hsfA2 LYS 46 HB2 -0.02 -0.01 -0.14 -0.04 1.87 1.65 3hsfA2 LYS 46 HB3 0.10 0.05 -0.11 -0.04 1.79 1.79 3hsfA2 LYS 46 HG2 -0.30 -0.03 0.02 -0.04 1.46 1.11 3hsfA2 LYS 46 HG3 -0.19 0.02 0.07 -0.04 1.46 1.31 3hsfA2 LYS 46 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 3hsfA2 LYS 46 HD3 0.00 0.09 -0.05 -0.04 1.68 1.68 3hsfA2 LYS 46 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 3hsfA2 LYS 46 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 3hsfA2 TYR 47 H 0.15 -0.06 -0.76 -0.55 8.29 7.06 3hsfA2 TYR 47 HA -0.18 0.20 0.76 -0.75 4.56 4.58 3hsfA2 TYR 47 HB2 -0.25 -0.01 0.00 -0.04 3.06 2.76 3hsfA2 TYR 47 HB3 -0.58 -0.03 -0.04 -0.04 2.98 2.29 3hsfA2 TYR 47 HD2 -0.11 0.04 -0.15 -0.04 7.15 6.88 3hsfA2 TYR 47 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 3hsfA2 PHE 48 H 0.28 0.24 0.08 -0.55 8.34 8.39 3hsfA2 PHE 48 HA 0.08 0.19 0.76 -0.75 4.62 4.90 3hsfA2 PHE 48 HB2 0.08 0.02 0.12 -0.04 3.15 3.34 3hsfA2 PHE 48 HB3 0.10 -0.03 -0.11 -0.04 3.06 2.97 3hsfA2 PHE 48 HD2 0.15 0.10 0.03 -0.04 7.28 7.53 3hsfA2 PHE 48 HE2 0.29 0.01 -0.07 -0.04 7.38 7.56 3hsfA2 PHE 48 HZ 0.18 0.01 -0.09 -0.04 7.32 7.37 3hsfA2 LYS 49 H 0.21 0.32 0.15 -0.55 8.42 8.54 3hsfA2 LYS 49 HA -0.04 -0.04 0.45 -0.75 4.32 3.94 3hsfA2 LYS 49 HB2 -0.17 -0.02 0.08 -0.04 1.87 1.71 3hsfA2 LYS 49 HB3 -0.10 0.12 -0.40 -0.04 1.79 1.37 3hsfA2 LYS 49 HG2 -0.32 0.07 0.24 -0.04 1.46 1.40 3hsfA2 LYS 49 HG3 -1.01 -0.09 -0.25 -0.04 1.46 0.08 3hsfA2 LYS 49 HD2 -0.31 -0.06 -0.01 -0.04 1.69 1.27 3hsfA2 LYS 49 HD3 -0.23 -0.04 -0.02 -0.04 1.68 1.35 3hsfA2 LYS 49 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 3hsfA2 LYS 49 HE3 -0.08 0.24 -0.03 -0.04 2.99 3.08 3hsfA2 HIS 50 H 0.06 0.45 -0.59 -0.55 8.41 7.78 3hsfA2 HIS 50 HA 0.02 0.18 0.76 -0.75 4.63 4.84 3hsfA2 HIS 50 HB2 0.06 0.05 0.13 -0.04 3.26 3.45 3hsfA2 HIS 50 HB3 0.02 -0.03 0.17 -0.04 3.20 3.32 3hsfA2 HIS 50 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 3hsfA2 HIS 50 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 3hsfA2 SER 51 H 0.06 0.40 -0.36 -0.55 8.46 8.01 3hsfA2 SER 51 HA -0.01 0.10 0.51 -0.75 4.49 4.33 3hsfA2 SER 51 HB2 0.05 0.15 -0.28 -0.04 3.95 3.84 3hsfA2 SER 51 HB3 -0.03 -0.04 -0.19 -0.04 3.93 3.62 3hsfA2 ASN 52 H -0.13 0.12 0.16 -0.55 8.53 8.13 3hsfA2 ASN 52 HA -0.17 0.31 0.92 -0.75 4.76 5.06 3hsfA2 ASN 52 HB2 -0.35 -0.11 0.09 -0.04 2.88 2.47 3hsfA2 ASN 52 HB3 -0.68 -0.01 0.14 -0.04 2.79 2.20 3hsfA2 ASN 52 HD21 -0.13 0.04 -0.01 -0.04 7.03 6.90 3hsfA2 ASN 52 HD22 -0.07 0.07 -0.12 -0.04 7.74 7.58 3hsfA2 PHE 53 H -0.39 0.26 0.16 -0.55 8.34 7.81 3hsfA2 PHE 53 HA -0.06 0.09 0.37 -0.75 4.62 4.27 3hsfA2 PHE 53 HB2 -0.17 0.06 0.02 -0.04 3.15 3.02 3hsfA2 PHE 53 HB3 -0.11 0.05 0.13 -0.04 3.06 3.10 3hsfA2 PHE 53 HD2 -0.09 0.05 -0.10 -0.04 7.28 7.09 3hsfA2 PHE 53 HE2 -0.04 0.06 0.01 -0.04 7.38 7.38 3hsfA2 PHE 53 HZ -0.02 0.07 0.01 -0.04 7.32 7.33 3hsfA2 ALA 54 H -0.99 0.07 -0.28 -0.55 8.40 6.64 3hsfA2 ALA 54 HA 0.09 0.12 0.40 -0.75 4.34 4.19 3hsfA2 ALA 54 HB3 -0.17 0.03 0.02 -0.04 1.41 1.25 3hsfA2 SER 55 H -0.20 0.08 -0.23 -0.55 8.46 7.56 3hsfA2 SER 55 HA -0.12 0.08 0.41 -0.75 4.49 4.11 3hsfA2 SER 55 HB2 -0.14 -0.14 0.19 -0.04 3.95 3.82 3hsfA2 SER 55 HB3 -0.15 0.07 0.05 -0.04 3.93 3.87 3hsfA2 PHE 56 H -0.00 0.38 -0.21 -0.55 8.34 7.96 3hsfA2 PHE 56 HA -0.18 0.03 0.34 -0.75 4.62 4.05 3hsfA2 PHE 56 HB2 -0.21 -0.01 0.04 -0.04 3.15 2.92 3hsfA2 PHE 56 HB3 -0.10 0.11 0.03 -0.04 3.06 3.07 3hsfA2 PHE 56 HD2 -0.36 -0.00 -0.22 -0.04 7.28 6.65 3hsfA2 PHE 56 HE2 0.07 0.03 -0.09 -0.04 7.38 7.34 3hsfA2 PHE 56 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 3hsfA2 VAL 57 H 0.06 0.37 -0.38 -0.55 8.24 7.74 3hsfA2 VAL 57 HA -0.05 0.01 0.38 -0.75 4.13 3.72 3hsfA2 VAL 57 HB 0.03 0.16 0.13 -0.04 2.12 2.39 3hsfA2 VAL 57 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.92 3hsfA2 VAL 57 HG23 0.07 -0.01 0.03 -0.04 0.95 0.99 3hsfA2 ARG 58 H -0.09 0.38 -0.24 -0.55 8.46 7.96 3hsfA2 ARG 58 HA -0.10 0.03 0.40 -0.75 4.34 3.92 3hsfA2 ARG 58 HB2 -0.11 0.03 0.16 -0.04 1.90 1.95 3hsfA2 ARG 58 HB3 -0.18 0.03 0.03 -0.04 1.80 1.65 3hsfA2 ARG 58 HG2 -0.13 0.01 -0.03 -0.04 1.67 1.47 3hsfA2 ARG 58 HG3 -0.09 -0.01 0.05 -0.04 1.67 1.58 3hsfA2 ARG 58 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 3hsfA2 ARG 58 HD3 -0.08 -0.01 -0.01 -0.04 3.22 3.08 3hsfA2 GLN 59 H -0.31 0.43 -0.18 -0.55 8.47 7.87 3hsfA2 GLN 59 HA -0.52 0.03 0.35 -0.75 4.36 3.47 3hsfA2 GLN 59 HB2 -0.87 0.14 0.12 -0.04 2.15 1.50 3hsfA2 GLN 59 HB3 -1.79 -0.05 -0.07 -0.04 2.02 0.08 3hsfA2 GLN 59 HG2 -1.09 -0.03 -0.02 -0.04 2.40 1.21 3hsfA2 GLN 59 HG3 -0.58 -0.01 -0.00 -0.04 2.39 1.76 3hsfA2 GLN 59 HE21 -0.22 -0.07 0.03 -0.04 6.97 6.66 3hsfA2 GLN 59 HE22 -0.29 -0.08 -0.06 -0.04 7.69 7.21 3hsfA2 LEU 60 H -0.18 0.42 -0.30 -0.55 8.37 7.76 3hsfA2 LEU 60 HA 0.26 0.02 0.35 -0.75 4.35 4.22 3hsfA2 LEU 60 HB2 -0.10 0.14 0.11 -0.04 1.64 1.74 3hsfA2 LEU 60 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.41 3hsfA2 LEU 60 HG -0.08 0.12 0.02 -0.04 1.64 1.66 3hsfA2 LEU 60 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.48 3hsfA2 LEU 60 HD23 -0.49 -0.01 -0.07 -0.04 0.89 0.28 3hsfA2 ASN 61 H -0.04 0.46 -0.12 -0.55 8.53 8.29 3hsfA2 ASN 61 HA -0.04 0.20 0.54 -0.75 4.76 4.71 3hsfA2 ASN 61 HB2 -0.06 0.09 0.14 -0.04 2.88 3.00 3hsfA2 ASN 61 HB3 -0.08 -0.02 0.06 -0.04 2.79 2.71 3hsfA2 ASN 61 HD21 -0.03 0.18 0.02 -0.04 7.03 7.17 3hsfA2 ASN 61 HD22 0.02 -0.21 -0.01 -0.04 7.74 7.50 3hsfA2 MET 62 H -0.14 0.26 -0.60 -0.55 8.47 7.45 3hsfA2 MET 62 HA -0.16 0.10 0.65 -0.75 4.52 4.35 3hsfA2 MET 62 HB2 -0.28 0.12 0.06 -0.04 2.15 2.01 3hsfA2 MET 62 HB3 -0.61 -0.01 0.03 -0.04 2.03 1.39 3hsfA2 MET 62 HG2 -0.39 -0.05 0.01 -0.04 2.63 2.15 3hsfA2 MET 62 HG3 -0.21 0.02 0.14 -0.04 2.56 2.47 3hsfA2 MET 62 HE3 -0.16 -0.01 -0.00 -0.04 2.10 1.88 3hsfA2 TYR 63 H 0.05 0.27 -0.18 -0.55 8.29 7.88 3hsfA2 TYR 63 HA 0.04 0.12 0.83 -0.75 4.56 4.79 3hsfA2 TYR 63 HB2 0.28 0.07 0.13 -0.04 3.06 3.50 3hsfA2 TYR 63 HB3 0.19 -0.03 -0.03 -0.04 2.98 3.06 3hsfA2 TYR 63 HD2 0.01 0.10 -0.03 -0.04 7.15 7.19 3hsfA2 TYR 63 HE2 -0.47 -0.03 -0.01 -0.04 6.85 6.30 3hsfA2 GLY 64 H 0.26 0.37 0.07 -0.55 8.43 8.58 3hsfA2 GLY 64 HA2 -0.06 0.02 0.27 -0.51 4.01 3.73 3hsfA2 GLY 64 HA3 -0.18 0.07 0.55 -0.51 4.01 3.94 3hsfA2 TRP 65 H 0.02 0.29 0.24 -0.55 7.97 7.97 3hsfA2 TRP 65 HA 0.16 0.15 0.70 -0.75 4.62 4.87 3hsfA2 TRP 65 HB2 -0.00 -0.05 -0.33 -0.04 3.23 2.80 3hsfA2 TRP 65 HB3 0.07 -0.04 -0.08 -0.04 3.23 3.14 3hsfA2 TRP 65 HD1 0.13 0.03 -0.05 -0.04 7.22 7.29 3hsfA2 TRP 65 HE1 0.06 -0.06 -0.12 -0.04 10.20 10.05 3hsfA2 TRP 65 HE3 0.22 0.01 -0.27 -0.04 7.59 7.51 3hsfA2 TRP 65 HZ2 -0.00 -0.02 -0.06 -0.04 7.44 7.31 3hsfA2 TRP 65 HZ3 0.37 0.03 -0.02 -0.04 7.13 7.47 3hsfA2 TRP 65 HH2 0.53 0.06 -0.02 -0.04 7.19 7.71 3hsfA2 HIS 66 H 0.50 0.55 0.23 -0.55 8.41 9.16 3hsfA2 HIS 66 HA 0.14 0.14 0.90 -0.75 4.63 5.06 3hsfA2 HIS 66 HB2 0.15 0.06 0.05 -0.04 3.26 3.48 3hsfA2 HIS 66 HB3 0.11 -0.03 -0.06 -0.04 3.20 3.18 3hsfA2 HIS 66 HD2 0.05 -0.08 -0.30 -0.04 6.97 6.59 3hsfA2 HIS 66 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 3hsfA2 LYS 67 H 0.14 0.19 0.05 -0.55 8.42 8.25 3hsfA2 LYS 67 HA 0.32 0.20 0.68 -0.75 4.32 4.77 3hsfA2 LYS 67 HB2 0.20 -0.01 0.13 -0.04 1.87 2.15 3hsfA2 LYS 67 HB3 0.12 0.01 0.07 -0.04 1.79 1.94 3hsfA2 LYS 67 HG2 0.07 0.03 0.10 -0.04 1.46 1.62 3hsfA2 LYS 67 HG3 0.10 -0.00 0.14 -0.04 1.46 1.66 3hsfA2 LYS 67 HD2 0.09 -0.02 0.07 -0.04 1.69 1.79 3hsfA2 LYS 67 HD3 0.12 -0.00 0.03 -0.04 1.68 1.79 3hsfA2 LYS 67 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 3hsfA2 LYS 67 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 3hsfA2 VAL 68 H 0.21 0.44 0.00 -0.55 8.24 8.33 3hsfA2 VAL 68 HA 0.06 0.12 0.76 -0.75 4.13 4.32 3hsfA2 VAL 68 HB 0.05 -0.03 -0.01 -0.04 2.12 2.09 3hsfA2 VAL 68 HG13 0.11 0.02 -0.16 -0.04 0.97 0.90 3hsfA2 VAL 68 HG23 0.11 0.02 0.08 -0.04 0.95 1.12 3hsfA2 GLN 69 H -0.02 0.20 0.05 -0.55 8.47 8.15 3hsfA2 GLN 69 HA -0.06 0.25 0.86 -0.75 4.36 4.66 3hsfA2 GLN 69 HB2 -0.14 0.02 0.11 -0.04 2.15 2.10 3hsfA2 GLN 69 HB3 -0.17 -0.06 0.25 -0.04 2.02 2.01 3hsfA2 GLN 69 HG2 -0.34 0.01 0.08 -0.04 2.40 2.11 3hsfA2 GLN 69 HG3 -0.14 0.10 -0.25 -0.04 2.39 2.07 3hsfA2 GLN 69 HE21 -0.11 0.04 -0.04 -0.04 6.97 6.81 3hsfA2 GLN 69 HE22 -0.23 0.01 -0.01 -0.04 7.69 7.41 3hsfA2 ASP 70 H -0.00 0.16 -0.43 -0.55 8.40 7.58 3hsfA2 ASP 70 HA -0.01 0.07 0.29 -0.75 4.63 4.23 3hsfA2 ASP 70 HB2 -0.04 0.04 -0.35 -0.04 2.71 2.32 3hsfA2 ASP 70 HB3 -0.03 -0.11 0.17 -0.04 2.70 2.69 3hsfA2 VAL 71 H -0.04 0.41 -0.21 -0.55 8.24 7.84 3hsfA2 VAL 71 HA -0.03 -0.04 0.27 -0.75 4.13 3.58 3hsfA2 VAL 71 HB -0.01 0.25 0.27 -0.04 2.12 2.59 3hsfA2 VAL 71 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 3hsfA2 VAL 71 HG23 -0.01 -0.01 -0.27 -0.04 0.95 0.62 3hsfA2 LYS 72 H -0.02 0.03 -0.12 -0.55 8.42 7.76 3hsfA2 LYS 72 HA -0.01 0.14 0.44 -0.75 4.32 4.13 3hsfA2 LYS 72 HB2 -0.01 -0.10 -0.38 -0.04 1.87 1.34 3hsfA2 LYS 72 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 3hsfA2 LYS 72 HG2 -0.01 0.01 0.23 -0.04 1.46 1.65 3hsfA2 LYS 72 HG3 -0.01 0.13 -0.05 -0.04 1.46 1.49 3hsfA2 LYS 72 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.55 3hsfA2 LYS 72 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 3hsfA2 LYS 72 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3hsfA2 LYS 72 HE3 -0.00 0.06 -0.03 -0.04 2.99 2.99 3hsfA2 SER 73 H -0.02 0.16 0.01 -0.55 8.46 8.06 3hsfA2 SER 73 HA -0.01 0.22 0.65 -0.75 4.49 4.59 3hsfA2 SER 73 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 3hsfA2 SER 73 HB3 -0.02 -0.03 0.23 -0.04 3.93 4.07 3hsfA2 GLY 74 H -0.02 0.49 -0.28 -0.55 8.43 8.07 3hsfA2 GLY 74 HA2 -0.03 0.14 0.54 -0.51 4.01 4.15 3hsfA2 GLY 74 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 3hsfA2 SER 75 H -0.02 0.21 -0.09 -0.55 8.46 8.01 3hsfA2 SER 75 HA -0.01 0.23 0.87 -0.75 4.49 4.82 3hsfA2 SER 75 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 3hsfA2 SER 75 HB3 -0.01 0.03 -0.14 -0.04 3.93 3.78 3hsfA2 MET 76 H -0.02 -0.07 0.17 -0.55 8.47 8.01 3hsfA2 MET 76 HA -0.01 0.24 0.94 -0.75 4.52 4.93 3hsfA2 MET 76 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.06 3hsfA2 MET 76 HB3 -0.01 -0.15 0.17 -0.04 2.03 2.00 3hsfA2 MET 76 HG2 -0.01 -0.04 -0.19 -0.04 2.63 2.35 3hsfA2 MET 76 HG3 -0.01 0.06 0.05 -0.04 2.56 2.62 3hsfA2 MET 76 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3hsfA2 LEU 77 H -0.02 -0.00 0.20 -0.55 8.37 8.00 3hsfA2 LEU 77 HA -0.03 0.03 0.34 -0.75 4.35 3.94 3hsfA2 LEU 77 HB2 -0.05 -0.11 0.20 -0.04 1.64 1.64 3hsfA2 LEU 77 HB3 -0.03 0.04 0.16 -0.04 1.64 1.77 3hsfA2 LEU 77 HG -0.04 0.03 0.05 -0.04 1.64 1.65 3hsfA2 LEU 77 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3hsfA2 LEU 77 HD23 -0.02 -0.02 0.13 -0.04 0.89 0.94 3hsfA2 SER 78 H -0.07 0.06 0.10 -0.55 8.46 8.00 3hsfA2 SER 78 HA -0.17 -0.02 0.42 -0.75 4.49 3.97 3hsfA2 SER 78 HB2 -0.08 0.19 0.24 -0.04 3.95 4.27 3hsfA2 SER 78 HB3 -0.13 -0.01 0.06 -0.04 3.93 3.81 3hsfA2 ASN 79 H -0.20 0.09 0.05 -0.55 8.53 7.93 3hsfA2 ASN 79 HA -0.04 0.00 0.38 -0.75 4.76 4.35 3hsfA2 ASN 79 HB2 -0.09 -0.05 -0.26 -0.04 2.88 2.44 3hsfA2 ASN 79 HB3 -0.03 0.13 0.28 -0.04 2.79 3.14 3hsfA2 ASN 79 HD21 0.03 0.06 -0.20 -0.04 7.03 6.87 3hsfA2 ASN 79 HD22 0.06 -0.04 -0.03 -0.04 7.74 7.69 3hsfA2 ASN 80 H -0.03 0.56 -0.56 -0.55 8.53 7.96 3hsfA2 ASN 80 HA 0.01 0.03 0.37 -0.75 4.76 4.42 3hsfA2 ASN 80 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 3hsfA2 ASN 80 HB3 -0.01 -0.07 -0.05 -0.04 2.79 2.63 3hsfA2 ASN 80 HD21 -0.00 0.08 0.03 -0.04 7.03 7.09 3hsfA2 ASN 80 HD22 0.00 -0.05 0.00 -0.04 7.74 7.65 3hsfA2 ASP 81 H -0.01 -0.11 -0.47 -0.55 8.40 7.26 3hsfA2 ASP 81 HA 0.02 0.26 0.77 -0.75 4.63 4.94 3hsfA2 ASP 81 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 3hsfA2 ASP 81 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 3hsfA2 SER 82 H 0.04 0.20 0.05 -0.55 8.46 8.21 3hsfA2 SER 82 HA 0.25 0.15 0.89 -0.75 4.49 5.03 3hsfA2 SER 82 HB2 0.05 0.19 0.31 -0.04 3.95 4.47 3hsfA2 SER 82 HB3 0.08 -0.22 0.13 -0.04 3.93 3.88 3hsfA2 ARG 83 H 0.06 0.15 -0.22 -0.55 8.46 7.91 3hsfA2 ARG 83 HA 0.02 0.33 0.79 -0.75 4.34 4.73 3hsfA2 ARG 83 HB2 -0.06 -0.13 0.04 -0.04 1.90 1.71 3hsfA2 ARG 83 HB3 -0.06 0.02 0.12 -0.04 1.80 1.84 3hsfA2 ARG 83 HG2 -0.01 0.21 -0.01 -0.04 1.67 1.82 3hsfA2 ARG 83 HG3 -0.01 -0.11 -0.24 -0.04 1.67 1.27 3hsfA2 ARG 83 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.14 3hsfA2 ARG 83 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 3hsfA2 TRP 84 H 0.32 0.29 -0.03 -0.55 7.97 8.00 3hsfA2 TRP 84 HA -0.14 0.06 0.62 -0.75 4.62 4.40 3hsfA2 TRP 84 HB2 -0.30 -0.02 0.13 -0.04 3.23 3.00 3hsfA2 TRP 84 HB3 -0.22 0.06 -0.05 -0.04 3.23 2.98 3hsfA2 TRP 84 HD1 -0.10 -0.07 -0.05 -0.04 7.22 6.96 3hsfA2 TRP 84 HE1 -0.06 0.10 0.04 -0.04 10.20 10.23 3hsfA2 TRP 84 HE3 0.30 0.04 -0.05 -0.04 7.59 7.84 3hsfA2 TRP 84 HZ2 -0.05 0.04 0.00 -0.04 7.44 7.39 3hsfA2 TRP 84 HZ3 0.08 0.01 -0.03 -0.04 7.13 7.16 3hsfA2 TRP 84 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 3hsfA2 GLU 85 H -0.16 0.17 0.21 -0.55 8.60 8.27 3hsfA2 GLU 85 HA -0.42 0.42 1.04 -0.75 4.29 4.58 3hsfA2 GLU 85 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.93 3hsfA2 GLU 85 HB3 -0.11 -0.01 -0.08 -0.04 1.99 1.74 3hsfA2 GLU 85 HG2 -0.05 -0.02 0.27 -0.04 2.34 2.50 3hsfA2 GLU 85 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 3hsfA2 PHE 86 H -0.24 0.41 0.22 -0.55 8.34 8.18 3hsfA2 PHE 86 HA 0.14 0.22 1.04 -0.75 4.62 5.27 3hsfA2 PHE 86 HB2 -0.17 -0.08 0.22 -0.04 3.15 3.08 3hsfA2 PHE 86 HB3 0.02 0.02 0.02 -0.04 3.06 3.08 3hsfA2 PHE 86 HD2 -0.11 0.11 -0.14 -0.04 7.28 7.09 3hsfA2 PHE 86 HE2 0.03 -0.03 -0.16 -0.04 7.38 7.18 3hsfA2 PHE 86 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.08 3hsfA2 GLU 87 H 0.35 0.29 0.25 -0.55 8.60 8.95 3hsfA2 GLU 87 HA 0.44 0.19 0.95 -0.75 4.29 5.11 3hsfA2 GLU 87 HB2 0.18 -0.00 0.04 -0.04 2.09 2.27 3hsfA2 GLU 87 HB3 0.16 0.07 0.14 -0.04 1.99 2.32 3hsfA2 GLU 87 HG2 0.15 -0.01 -0.13 -0.04 2.34 2.32 3hsfA2 GLU 87 HG3 0.14 -0.05 -0.21 -0.04 2.34 2.18 3hsfA2 ASN 88 H 0.23 0.25 0.21 -0.55 8.53 8.67 3hsfA2 ASN 88 HA 0.20 0.06 0.69 -0.75 4.76 4.95 3hsfA2 ASN 88 HB2 -0.27 -0.02 0.09 -0.04 2.88 2.64 3hsfA2 ASN 88 HB3 -0.46 0.08 -0.05 -0.04 2.79 2.32 3hsfA2 ASN 88 HD21 -0.26 0.01 -0.04 -0.04 7.03 6.70 3hsfA2 ASN 88 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 3hsfA2 GLU 89 H 0.01 0.11 0.02 -0.55 8.60 8.20 3hsfA2 GLU 89 HA -0.00 -0.04 0.39 -0.75 4.29 3.88 3hsfA2 GLU 89 HB2 0.02 -0.04 -0.20 -0.04 2.09 1.83 3hsfA2 GLU 89 HB3 0.12 0.15 0.20 -0.04 1.99 2.42 3hsfA2 GLU 89 HG2 0.02 0.07 -0.06 -0.04 2.34 2.32 3hsfA2 GLU 89 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 3hsfA2 ARG 90 H -0.04 0.06 0.08 -0.55 8.46 8.00 3hsfA2 ARG 90 HA -0.03 -0.03 0.32 -0.75 4.34 3.84 3hsfA2 ARG 90 HB2 -0.07 -0.04 0.12 -0.04 1.90 1.87 3hsfA2 ARG 90 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.84 3hsfA2 ARG 90 HG2 -0.02 0.24 -0.12 -0.04 1.67 1.73 3hsfA2 ARG 90 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 3hsfA2 ARG 90 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3hsfA2 ARG 90 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 3hsfA2 HIS 91 H 0.10 0.04 0.16 -0.55 8.41 8.16 3hsfA2 HIS 91 HA -0.00 0.20 0.81 -0.75 4.63 4.89 3hsfA2 HIS 91 HB2 0.02 0.09 0.09 -0.04 3.26 3.43 3hsfA2 HIS 91 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 3hsfA2 HIS 91 HD2 0.02 -0.08 0.07 -0.04 6.97 6.93 3hsfA2 HIS 91 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 3hsfA2 ALA 92 H 0.12 0.11 0.05 -0.55 8.40 8.13 3hsfA2 ALA 92 HA 0.04 0.10 0.23 -0.75 4.34 3.96 3hsfA2 ALA 92 HB3 -0.02 0.05 -0.14 -0.04 1.41 1.26