============================================================================= 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 -4.386 8.094 -0.778 -99.200 -91.000 TRP 10 1.040 -5.641 9.015 -10.606 -99.200 -91.000 TRP6 10 1.020 -5.804 6.847 -9.587 -99.200 -91.000 PHE 21 1.000 12.705 1.344 -7.772 -99.200 -91.000 HIS 23 0.900 5.028 -3.226 -12.978 -99.200 -91.000 TRP 24 1.040 -1.044 1.882 -14.229 -99.200 -91.000 TRP6 24 1.020 -2.628 3.040 -15.606 -99.200 -91.000 PHE 39 1.000 5.665 2.665 -3.892 -99.200 -91.000 TYR 47 0.840 5.353 10.900 -5.935 -99.200 -91.000 PHE 48 1.000 1.539 10.031 0.132 -99.200 -91.000 HIS 50 0.900 6.651 14.672 9.311 -99.200 -91.000 PHE 53 1.000 4.998 0.085 5.931 -99.200 -91.000 PHE 56 1.000 -0.313 4.651 -1.042 -99.200 -91.000 TYR 63 0.840 -9.966 7.563 -1.548 -99.200 -91.000 TRP 65 1.040 -8.109 1.342 -5.714 -99.200 -91.000 TRP6 65 1.020 -7.304 0.419 -7.775 -99.200 -91.000 HIS 66 0.900 -12.469 -3.553 -1.091 -99.200 -91.000 TRP 84 1.040 2.749 -7.126 -1.315 -99.200 -91.000 TRP6 84 1.020 1.312 -5.380 -0.523 -99.200 -91.000 PHE 86 1.000 -1.426 -2.457 -2.978 -99.200 -91.000 HIS 91 0.900 -20.699 -8.782 -4.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsfA4 ALA 1 HA 0.04 -0.01 0.17 -0.75 4.34 3.78 3hsfA4 ALA 1 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 3hsfA4 ARG 2 H 0.05 0.18 0.06 -0.55 8.46 8.19 3hsfA4 ARG 2 HA 0.04 -0.01 0.35 -0.75 4.34 3.97 3hsfA4 ARG 2 HB2 0.03 0.21 0.18 -0.04 1.90 2.29 3hsfA4 ARG 2 HB3 0.03 -0.07 0.08 -0.04 1.80 1.79 3hsfA4 ARG 2 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 3hsfA4 ARG 2 HG3 0.03 0.01 -0.26 -0.04 1.67 1.41 3hsfA4 ARG 2 HD2 0.02 0.04 -0.13 -0.04 3.22 3.11 3hsfA4 ARG 2 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3hsfA4 PRO 3 HA 0.09 0.20 0.65 -0.51 4.44 4.86 3hsfA4 PRO 3 HB2 -0.09 -0.27 0.08 -0.04 2.28 1.95 3hsfA4 PRO 3 HB3 0.16 0.16 0.05 -0.04 2.02 2.36 3hsfA4 PRO 3 HG2 -0.04 -0.05 0.11 -0.04 2.03 2.01 3hsfA4 PRO 3 HG3 0.05 0.13 0.05 -0.04 2.03 2.23 3hsfA4 PRO 3 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 3hsfA4 PRO 3 HD3 0.06 0.11 0.10 -0.04 3.65 3.87 3hsfA4 ALA 4 H 0.06 0.29 0.21 -0.55 8.40 8.42 3hsfA4 ALA 4 HA -0.04 0.12 0.47 -0.75 4.34 4.14 3hsfA4 ALA 4 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3hsfA4 PHE 5 H 0.14 0.10 -0.12 -0.55 8.34 7.91 3hsfA4 PHE 5 HA -0.12 0.16 0.54 -0.75 4.62 4.44 3hsfA4 PHE 5 HB2 0.10 0.03 0.05 -0.04 3.15 3.29 3hsfA4 PHE 5 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 3hsfA4 PHE 5 HD2 -0.10 0.02 -0.16 -0.04 7.28 7.00 3hsfA4 PHE 5 HE2 -0.25 0.00 -0.09 -0.04 7.38 7.00 3hsfA4 PHE 5 HZ -1.58 0.01 0.01 -0.04 7.32 5.72 3hsfA4 VAL 6 H -0.32 0.07 -0.23 -0.55 8.24 7.21 3hsfA4 VAL 6 HA -0.92 0.11 0.43 -0.75 4.13 3.00 3hsfA4 VAL 6 HB -0.29 0.08 0.05 -0.04 2.12 1.91 3hsfA4 VAL 6 HG13 -0.14 0.01 -0.03 -0.04 0.97 0.77 3hsfA4 VAL 6 HG23 -0.75 -0.01 0.00 -0.04 0.95 0.15 3hsfA4 ASN 7 H -0.36 0.27 -0.32 -0.55 8.53 7.58 3hsfA4 ASN 7 HA -0.41 0.09 0.45 -0.75 4.76 4.13 3hsfA4 ASN 7 HB2 -0.15 0.04 0.15 -0.04 2.88 2.88 3hsfA4 ASN 7 HB3 -0.08 0.00 -0.03 -0.04 2.79 2.64 3hsfA4 ASN 7 HD21 -0.02 -0.02 -0.12 -0.04 7.03 6.83 3hsfA4 ASN 7 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 3hsfA4 LYS 8 H -0.33 0.42 -0.18 -0.55 8.42 7.77 3hsfA4 LYS 8 HA -0.15 0.05 0.42 -0.75 4.32 3.88 3hsfA4 LYS 8 HB2 -0.24 -0.01 0.08 -0.04 1.87 1.66 3hsfA4 LYS 8 HB3 -0.20 0.07 0.15 -0.04 1.79 1.77 3hsfA4 LYS 8 HG2 -0.54 0.05 0.16 -0.04 1.46 1.09 3hsfA4 LYS 8 HG3 -0.51 -0.04 -0.21 -0.04 1.46 0.67 3hsfA4 LYS 8 HD2 -0.10 0.08 -0.04 -0.04 1.69 1.59 3hsfA4 LYS 8 HD3 -0.09 -0.09 -0.00 -0.04 1.68 1.45 3hsfA4 LYS 8 HE2 -0.75 -0.03 -0.08 -0.04 2.99 2.09 3hsfA4 LYS 8 HE3 -0.33 0.03 -0.01 -0.04 2.99 2.65 3hsfA4 LEU 9 H -0.75 0.25 -0.71 -0.55 8.37 6.61 3hsfA4 LEU 9 HA -0.32 0.01 0.40 -0.75 4.35 3.68 3hsfA4 LEU 9 HB2 -0.93 0.13 0.11 -0.04 1.64 0.92 3hsfA4 LEU 9 HB3 -1.60 0.19 0.08 -0.04 1.64 0.27 3hsfA4 LEU 9 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 3hsfA4 LEU 9 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 3hsfA4 LEU 9 HD23 -0.44 -0.00 -0.04 -0.04 0.89 0.36 3hsfA4 TRP 10 H -0.53 0.42 -0.35 -0.55 7.97 6.97 3hsfA4 TRP 10 HA 0.06 0.05 0.42 -0.75 4.62 4.39 3hsfA4 TRP 10 HB2 0.02 0.12 0.06 -0.04 3.23 3.39 3hsfA4 TRP 10 HB3 0.09 -0.03 0.06 -0.04 3.23 3.31 3hsfA4 TRP 10 HD1 0.02 -0.04 0.03 -0.04 7.22 7.19 3hsfA4 TRP 10 HE1 0.01 -0.07 -0.07 -0.04 10.20 10.03 3hsfA4 TRP 10 HE3 -0.03 0.03 -0.49 -0.04 7.59 7.05 3hsfA4 TRP 10 HZ2 0.07 -0.04 -0.03 -0.04 7.44 7.40 3hsfA4 TRP 10 HZ3 -0.21 -0.01 -0.10 -0.04 7.13 6.76 3hsfA4 TRP 10 HH2 0.28 -0.03 -0.03 -0.04 7.19 7.37 3hsfA4 SER 11 H 0.06 0.30 -0.43 -0.55 8.46 7.84 3hsfA4 SER 11 HA 0.15 0.08 0.53 -0.75 4.49 4.50 3hsfA4 SER 11 HB2 0.07 0.02 0.11 -0.04 3.95 4.11 3hsfA4 SER 11 HB3 0.15 0.08 0.03 -0.04 3.93 4.15 3hsfA4 MET 12 H -0.06 0.32 -0.19 -0.55 8.47 7.99 3hsfA4 MET 12 HA -0.46 0.11 0.69 -0.75 4.52 4.10 3hsfA4 MET 12 HB2 -0.51 -0.01 0.05 -0.04 2.15 1.64 3hsfA4 MET 12 HB3 -0.94 0.03 0.06 -0.04 2.03 1.14 3hsfA4 MET 12 HG2 -0.09 0.12 0.20 -0.04 2.63 2.82 3hsfA4 MET 12 HG3 -0.01 -0.00 -0.11 -0.04 2.56 2.41 3hsfA4 MET 12 HE3 0.11 -0.00 -0.06 -0.04 2.10 2.11 3hsfA4 VAL 13 H 0.11 0.43 -0.08 -0.55 8.24 8.15 3hsfA4 VAL 13 HA 0.14 0.11 0.57 -0.75 4.13 4.19 3hsfA4 VAL 13 HB 0.37 0.07 -0.00 -0.04 2.12 2.52 3hsfA4 VAL 13 HG13 0.26 -0.02 -0.04 -0.04 0.97 1.13 3hsfA4 VAL 13 HG23 0.03 0.04 -0.04 -0.04 0.95 0.95 3hsfA4 ASN 14 H 0.16 0.13 -0.64 -0.55 8.53 7.63 3hsfA4 ASN 14 HA 0.10 0.05 0.34 -0.75 4.76 4.50 3hsfA4 ASN 14 HB2 0.03 -0.05 0.02 -0.04 2.88 2.84 3hsfA4 ASN 14 HB3 0.14 0.26 0.17 -0.04 2.79 3.32 3hsfA4 ASN 14 HD21 0.10 -0.04 0.07 -0.04 7.03 7.11 3hsfA4 ASN 14 HD22 0.13 0.05 0.14 -0.04 7.74 8.02 3hsfA4 ASP 15 H 0.07 0.11 -0.69 -0.55 8.40 7.35 3hsfA4 ASP 15 HA 0.03 -0.05 0.06 -0.75 4.63 3.91 3hsfA4 ASP 15 HB2 -0.14 0.21 0.26 -0.04 2.71 3.00 3hsfA4 ASP 15 HB3 -0.05 -0.10 0.17 -0.04 2.70 2.68 3hsfA4 LYS 16 H 0.04 0.03 -0.13 -0.55 8.42 7.81 3hsfA4 LYS 16 HA -0.02 0.24 0.69 -0.75 4.32 4.48 3hsfA4 LYS 16 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 3hsfA4 LYS 16 HB3 0.05 -0.05 0.08 -0.04 1.79 1.82 3hsfA4 LYS 16 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.38 3hsfA4 LYS 16 HG3 0.00 0.02 -0.02 -0.04 1.46 1.41 3hsfA4 LYS 16 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.69 3hsfA4 LYS 16 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3hsfA4 LYS 16 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3hsfA4 LYS 16 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 3hsfA4 SER 17 H 0.07 -0.01 0.11 -0.55 8.46 8.08 3hsfA4 SER 17 HA 0.03 0.28 0.88 -0.75 4.49 4.92 3hsfA4 SER 17 HB2 0.04 0.03 -0.02 -0.04 3.95 3.96 3hsfA4 SER 17 HB3 0.10 0.00 0.04 -0.04 3.93 4.03 3hsfA4 ASN 18 H 0.09 -0.06 -0.00 -0.55 8.53 8.01 3hsfA4 ASN 18 HA 0.15 0.25 0.73 -0.75 4.76 5.14 3hsfA4 ASN 18 HB2 0.26 -0.07 0.21 -0.04 2.88 3.24 3hsfA4 ASN 18 HB3 0.19 0.05 0.05 -0.04 2.79 3.04 3hsfA4 ASN 18 HD21 0.18 -0.00 0.08 -0.04 7.03 7.25 3hsfA4 ASN 18 HD22 0.06 0.17 0.19 -0.04 7.74 8.13 3hsfA4 GLU 19 H -0.00 0.17 -0.74 -0.55 8.60 7.48 3hsfA4 GLU 19 HA -0.03 0.13 0.48 -0.75 4.29 4.11 3hsfA4 GLU 19 HB2 -0.05 0.34 0.01 -0.04 2.09 2.35 3hsfA4 GLU 19 HB3 -0.06 -0.00 0.05 -0.04 1.99 1.93 3hsfA4 GLU 19 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 3hsfA4 GLU 19 HG3 -0.11 -0.04 -0.16 -0.04 2.34 2.00 3hsfA4 LYS 20 H -0.10 0.21 0.36 -0.55 8.42 8.34 3hsfA4 LYS 20 HA -0.28 0.05 0.34 -0.75 4.32 3.68 3hsfA4 LYS 20 HB2 -0.42 0.20 -0.46 -0.04 1.87 1.15 3hsfA4 LYS 20 HB3 -1.40 -0.05 -0.20 -0.04 1.79 0.09 3hsfA4 LYS 20 HG2 -0.35 -0.06 0.08 -0.04 1.46 1.09 3hsfA4 LYS 20 HG3 -0.25 0.07 0.10 -0.04 1.46 1.34 3hsfA4 LYS 20 HD2 -0.32 0.02 -0.07 -0.04 1.69 1.29 3hsfA4 LYS 20 HD3 -0.49 -0.05 -0.08 -0.04 1.68 1.02 3hsfA4 LYS 20 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.81 3hsfA4 LYS 20 HE3 -0.10 0.02 -0.01 -0.04 2.99 2.85 3hsfA4 PHE 21 H -0.17 0.40 0.19 -0.55 8.34 8.21 3hsfA4 PHE 21 HA 0.05 0.14 0.85 -0.75 4.62 4.91 3hsfA4 PHE 21 HB2 0.20 0.07 0.10 -0.04 3.15 3.48 3hsfA4 PHE 21 HB3 0.15 -0.04 0.23 -0.04 3.06 3.36 3hsfA4 PHE 21 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 3hsfA4 PHE 21 HE2 0.02 0.03 -0.09 -0.04 7.38 7.30 3hsfA4 PHE 21 HZ 0.01 0.03 -0.09 -0.04 7.32 7.23 3hsfA4 ILE 22 H 0.12 0.03 -0.00 -0.55 8.25 7.85 3hsfA4 ILE 22 HA -0.00 0.22 0.55 -0.75 4.18 4.20 3hsfA4 ILE 22 HB -0.09 0.14 -0.03 -0.04 1.89 1.87 3hsfA4 ILE 22 HG12 -0.01 -0.01 -0.17 -0.04 1.49 1.26 3hsfA4 ILE 22 HG13 -0.24 0.12 0.10 -0.04 1.21 1.14 3hsfA4 ILE 22 HG23 0.22 -0.01 -0.03 -0.04 0.93 1.07 3hsfA4 ILE 22 HD13 -0.45 -0.03 -0.08 -0.04 0.88 0.28 3hsfA4 HIS 23 H -0.21 0.36 0.24 -0.55 8.41 8.26 3hsfA4 HIS 23 HA 0.07 0.16 0.55 -0.75 4.63 4.65 3hsfA4 HIS 23 HB2 -0.01 0.05 0.09 -0.04 3.26 3.36 3hsfA4 HIS 23 HB3 -0.03 0.05 -0.12 -0.04 3.20 3.06 3hsfA4 HIS 23 HD2 0.03 0.21 -0.17 -0.04 6.97 6.99 3hsfA4 HIS 23 HE1 -0.02 -0.03 -0.17 -0.04 7.75 7.49 3hsfA4 TRP 24 H 0.23 0.15 0.15 -0.55 7.97 7.94 3hsfA4 TRP 24 HA -0.08 0.17 0.61 -0.75 4.62 4.57 3hsfA4 TRP 24 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 3hsfA4 TRP 24 HB3 -0.00 0.04 0.08 -0.04 3.23 3.31 3hsfA4 TRP 24 HD1 -0.05 -0.17 -0.23 -0.04 7.22 6.72 3hsfA4 TRP 24 HE1 -0.03 0.11 -0.11 -0.04 10.20 10.14 3hsfA4 TRP 24 HE3 -0.03 0.04 0.02 -0.04 7.59 7.58 3hsfA4 TRP 24 HZ2 -0.15 -0.01 -0.06 -0.04 7.44 7.18 3hsfA4 TRP 24 HZ3 -0.07 -0.03 0.00 -0.04 7.13 6.99 3hsfA4 TRP 24 HH2 -0.17 -0.03 -0.01 -0.04 7.19 6.94 3hsfA4 SER 25 H 0.10 0.28 0.11 -0.55 8.46 8.40 3hsfA4 SER 25 HA 0.06 0.06 0.30 -0.75 4.49 4.15 3hsfA4 SER 25 HB2 0.04 -0.01 -0.03 -0.04 3.95 3.90 3hsfA4 SER 25 HB3 0.07 0.01 -0.28 -0.04 3.93 3.69 3hsfA4 THR 26 H 0.08 0.05 0.09 -0.55 8.28 7.95 3hsfA4 THR 26 HA 0.09 0.20 0.58 -0.75 4.39 4.51 3hsfA4 THR 26 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 3hsfA4 THR 26 HG23 0.04 0.01 0.00 -0.04 1.22 1.23 3hsfA4 SER 27 H 0.06 -0.01 -0.07 -0.55 8.46 7.90 3hsfA4 SER 27 HA 0.05 0.23 0.90 -0.75 4.49 4.91 3hsfA4 SER 27 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 3hsfA4 SER 27 HB3 0.03 0.01 0.05 -0.04 3.93 3.98 3hsfA4 GLY 28 H 0.06 0.29 0.02 -0.55 8.43 8.24 3hsfA4 GLY 28 HA2 0.02 0.06 0.27 -0.51 4.01 3.84 3hsfA4 GLY 28 HA3 0.03 0.13 0.89 -0.51 4.01 4.55 3hsfA4 GLU 29 H 0.02 0.12 0.07 -0.55 8.60 8.26 3hsfA4 GLU 29 HA -0.12 0.27 0.84 -0.75 4.29 4.52 3hsfA4 GLU 29 HB2 -0.24 0.04 0.18 -0.04 2.09 2.03 3hsfA4 GLU 29 HB3 -0.17 0.05 -0.05 -0.04 1.99 1.78 3hsfA4 GLU 29 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 3hsfA4 GLU 29 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 3hsfA4 SER 30 H 0.06 0.04 -0.15 -0.55 8.46 7.87 3hsfA4 SER 30 HA 0.31 0.27 0.71 -0.75 4.49 5.03 3hsfA4 SER 30 HB2 0.15 -0.07 0.05 -0.04 3.95 4.04 3hsfA4 SER 30 HB3 0.08 -0.06 -0.00 -0.04 3.93 3.90 3hsfA4 ILE 31 H 0.07 0.29 0.27 -0.55 8.25 8.33 3hsfA4 ILE 31 HA -0.15 0.28 0.91 -0.75 4.18 4.47 3hsfA4 ILE 31 HB -0.43 -0.09 0.15 -0.04 1.89 1.48 3hsfA4 ILE 31 HG12 -0.36 0.08 -0.12 -0.04 1.49 1.06 3hsfA4 ILE 31 HG13 -0.41 -0.03 -0.10 -0.04 1.21 0.63 3hsfA4 ILE 31 HG23 -0.38 0.02 -0.10 -0.04 0.93 0.43 3hsfA4 ILE 31 HD13 -0.69 -0.01 -0.04 -0.04 0.88 0.11 3hsfA4 VAL 32 H -0.26 0.53 0.19 -0.55 8.24 8.16 3hsfA4 VAL 32 HA -0.14 0.04 0.65 -0.75 4.13 3.93 3hsfA4 VAL 32 HB -0.80 0.05 0.01 -0.04 2.12 1.34 3hsfA4 VAL 32 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 3hsfA4 VAL 32 HG23 -0.12 -0.00 -0.15 -0.04 0.95 0.65 3hsfA4 VAL 33 H -0.22 0.46 0.20 -0.55 8.24 8.12 3hsfA4 VAL 33 HA -0.29 0.30 0.90 -0.75 4.13 4.28 3hsfA4 VAL 33 HB -0.70 -0.06 0.16 -0.04 2.12 1.48 3hsfA4 VAL 33 HG13 -0.38 -0.01 -0.19 -0.04 0.97 0.35 3hsfA4 VAL 33 HG23 -0.66 0.04 -0.19 -0.04 0.95 0.09 3hsfA4 PRO 34 HA 0.04 0.08 0.43 -0.51 4.44 4.47 3hsfA4 PRO 34 HB2 0.07 0.06 0.00 -0.04 2.28 2.37 3hsfA4 PRO 34 HB3 0.11 -0.00 0.03 -0.04 2.02 2.12 3hsfA4 PRO 34 HG2 0.12 0.12 -0.05 -0.04 2.03 2.17 3hsfA4 PRO 34 HG3 0.23 0.02 -0.17 -0.04 2.03 2.08 3hsfA4 PRO 34 HD2 0.02 0.38 -0.16 -0.04 3.68 3.88 3hsfA4 PRO 34 HD3 0.04 0.17 -0.34 -0.04 3.65 3.48 3hsfA4 ASN 35 H 0.04 0.24 -0.34 -0.55 8.53 7.91 3hsfA4 ASN 35 HA 0.06 0.17 0.80 -0.75 4.76 5.03 3hsfA4 ASN 35 HB2 0.36 0.09 -0.00 -0.04 2.88 3.29 3hsfA4 ASN 35 HB3 0.15 -0.23 0.14 -0.04 2.79 2.81 3hsfA4 ASN 35 HD21 0.14 0.05 -0.22 -0.04 7.03 6.95 3hsfA4 ASN 35 HD22 0.11 -0.02 0.02 -0.04 7.74 7.81 3hsfA4 ARG 36 H 0.02 0.33 0.10 -0.55 8.46 8.35 3hsfA4 ARG 36 HA -0.05 0.18 0.68 -0.75 4.34 4.40 3hsfA4 ARG 36 HB2 -0.05 0.08 0.02 -0.04 1.90 1.91 3hsfA4 ARG 36 HB3 0.09 0.03 0.07 -0.04 1.80 1.95 3hsfA4 ARG 36 HG2 0.00 -0.07 0.10 -0.04 1.67 1.66 3hsfA4 ARG 36 HG3 0.10 0.04 -0.01 -0.04 1.67 1.75 3hsfA4 ARG 36 HD2 0.02 0.02 -0.14 -0.04 3.22 3.08 3hsfA4 ARG 36 HD3 -0.14 -0.05 -0.06 -0.04 3.22 2.92 3hsfA4 GLU 37 H 0.02 0.14 0.09 -0.55 8.60 8.30 3hsfA4 GLU 37 HA -0.04 0.11 0.49 -0.75 4.29 4.10 3hsfA4 GLU 37 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 3hsfA4 GLU 37 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 3hsfA4 GLU 37 HG2 0.02 -0.07 0.13 -0.04 2.34 2.37 3hsfA4 GLU 37 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.19 3hsfA4 ARG 38 H -0.03 0.00 -0.46 -0.55 8.46 7.42 3hsfA4 ARG 38 HA -0.15 0.22 0.69 -0.75 4.34 4.35 3hsfA4 ARG 38 HB2 -0.24 0.00 0.03 -0.04 1.90 1.65 3hsfA4 ARG 38 HB3 -0.61 0.06 -0.05 -0.04 1.80 1.16 3hsfA4 ARG 38 HG2 -0.06 -0.11 -0.21 -0.04 1.67 1.25 3hsfA4 ARG 38 HG3 -0.03 0.06 -0.04 -0.04 1.67 1.62 3hsfA4 ARG 38 HD2 -0.12 0.04 -0.04 -0.04 3.22 3.06 3hsfA4 ARG 38 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.04 3hsfA4 PHE 39 H 0.03 0.25 -0.11 -0.55 8.34 7.95 3hsfA4 PHE 39 HA -0.19 0.03 0.44 -0.75 4.62 4.15 3hsfA4 PHE 39 HB2 -0.01 0.12 0.24 -0.04 3.15 3.46 3hsfA4 PHE 39 HB3 -0.11 0.03 0.32 -0.04 3.06 3.26 3hsfA4 PHE 39 HD2 -0.07 -0.01 -0.19 -0.04 7.28 6.97 3hsfA4 PHE 39 HE2 -0.28 -0.00 -0.10 -0.04 7.38 6.96 3hsfA4 PHE 39 HZ -0.40 -0.00 -0.09 -0.04 7.32 6.78 3hsfA4 VAL 40 H 0.10 0.34 -0.32 -0.55 8.24 7.82 3hsfA4 VAL 40 HA -0.03 0.08 0.51 -0.75 4.13 3.94 3hsfA4 VAL 40 HB 0.01 0.07 0.15 -0.04 2.12 2.31 3hsfA4 VAL 40 HG13 0.21 -0.02 -0.09 -0.04 0.97 1.03 3hsfA4 VAL 40 HG23 0.13 -0.02 0.06 -0.04 0.95 1.09 3hsfA4 GLN 41 H -0.03 0.21 -0.17 -0.55 8.47 7.93 3hsfA4 GLN 41 HA -0.01 0.03 0.37 -0.75 4.36 4.00 3hsfA4 GLN 41 HB2 -0.03 0.16 0.22 -0.04 2.15 2.46 3hsfA4 GLN 41 HB3 -0.06 0.03 0.02 -0.04 2.02 1.97 3hsfA4 GLN 41 HG2 -0.02 0.01 0.11 -0.04 2.40 2.47 3hsfA4 GLN 41 HG3 0.01 -0.04 0.11 -0.04 2.39 2.42 3hsfA4 GLN 41 HE21 -0.00 0.01 0.04 -0.04 6.97 6.98 3hsfA4 GLN 41 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.66 3hsfA4 GLU 42 H -0.15 0.05 -0.87 -0.55 8.60 7.09 3hsfA4 GLU 42 HA -0.08 0.21 0.93 -0.75 4.29 4.60 3hsfA4 GLU 42 HB2 -0.26 0.04 0.08 -0.04 2.09 1.91 3hsfA4 GLU 42 HB3 -0.12 -0.03 -0.03 -0.04 1.99 1.77 3hsfA4 GLU 42 HG2 -0.11 0.03 -0.59 -0.04 2.34 1.63 3hsfA4 GLU 42 HG3 -0.22 -0.03 -0.05 -0.04 2.34 2.01 3hsfA4 VAL 43 H -0.29 0.21 0.13 -0.55 8.24 7.74 3hsfA4 VAL 43 HA -0.05 0.08 0.57 -0.75 4.13 3.97 3hsfA4 VAL 43 HB -1.18 0.17 0.20 -0.04 2.12 1.26 3hsfA4 VAL 43 HG13 -0.22 -0.02 0.11 -0.04 0.97 0.80 3hsfA4 VAL 43 HG23 -0.05 -0.02 0.05 -0.04 0.95 0.89 3hsfA4 LEU 44 H -0.19 0.25 -0.27 -0.55 8.37 7.62 3hsfA4 LEU 44 HA -0.01 0.04 0.63 -0.75 4.35 4.25 3hsfA4 LEU 44 HB2 -0.07 -0.11 0.24 -0.04 1.64 1.65 3hsfA4 LEU 44 HB3 0.01 0.19 0.10 -0.04 1.64 1.89 3hsfA4 LEU 44 HG 0.05 -0.02 -0.24 -0.04 1.64 1.40 3hsfA4 LEU 44 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 3hsfA4 LEU 44 HD23 0.10 -0.04 -0.16 -0.04 0.89 0.76 3hsfA4 PRO 45 HA 0.09 0.11 0.32 -0.51 4.44 4.45 3hsfA4 PRO 45 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 3hsfA4 PRO 45 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3hsfA4 PRO 45 HG2 -0.02 0.12 -0.07 -0.04 2.03 2.02 3hsfA4 PRO 45 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.98 3hsfA4 PRO 45 HD2 -0.04 0.13 -0.48 -0.04 3.68 3.24 3hsfA4 PRO 45 HD3 -0.01 0.25 0.03 -0.04 3.65 3.88 3hsfA4 LYS 46 H 0.09 0.06 -0.84 -0.55 8.42 7.17 3hsfA4 LYS 46 HA -0.06 0.12 0.55 -0.75 4.32 4.18 3hsfA4 LYS 46 HB2 0.03 0.16 0.10 -0.04 1.87 2.11 3hsfA4 LYS 46 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.74 3hsfA4 LYS 46 HG2 -0.21 -0.04 0.01 -0.04 1.46 1.18 3hsfA4 LYS 46 HG3 -0.08 0.02 0.05 -0.04 1.46 1.40 3hsfA4 LYS 46 HD2 -0.00 0.09 -0.03 -0.04 1.69 1.70 3hsfA4 LYS 46 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.58 3hsfA4 LYS 46 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3hsfA4 LYS 46 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3hsfA4 TYR 47 H 0.33 0.13 -0.19 -0.55 8.29 8.02 3hsfA4 TYR 47 HA -0.13 0.17 0.81 -0.75 4.56 4.66 3hsfA4 TYR 47 HB2 0.05 0.03 0.08 -0.04 3.06 3.18 3hsfA4 TYR 47 HB3 -0.38 -0.06 0.01 -0.04 2.98 2.51 3hsfA4 TYR 47 HD2 -0.07 0.04 -0.02 -0.04 7.15 7.06 3hsfA4 TYR 47 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 3hsfA4 PHE 48 H 0.38 0.25 0.01 -0.55 8.34 8.43 3hsfA4 PHE 48 HA 0.08 0.16 0.76 -0.75 4.62 4.87 3hsfA4 PHE 48 HB2 0.10 0.16 -0.06 -0.04 3.15 3.31 3hsfA4 PHE 48 HB3 0.10 -0.21 -0.02 -0.04 3.06 2.90 3hsfA4 PHE 48 HD2 0.15 0.07 -0.01 -0.04 7.28 7.45 3hsfA4 PHE 48 HE2 0.22 0.00 -0.06 -0.04 7.38 7.50 3hsfA4 PHE 48 HZ -0.15 -0.00 -0.09 -0.04 7.32 7.04 3hsfA4 LYS 49 H 0.26 0.00 -0.03 -0.55 8.42 8.10 3hsfA4 LYS 49 HA 0.05 0.32 0.88 -0.75 4.32 4.82 3hsfA4 LYS 49 HB2 0.18 -0.12 0.12 -0.04 1.87 2.01 3hsfA4 LYS 49 HB3 0.22 0.02 0.02 -0.04 1.79 2.01 3hsfA4 LYS 49 HG2 0.05 0.07 -0.06 -0.04 1.46 1.48 3hsfA4 LYS 49 HG3 0.06 0.05 -0.55 -0.04 1.46 0.98 3hsfA4 LYS 49 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.62 3hsfA4 LYS 49 HD3 0.11 -0.04 -0.03 -0.04 1.68 1.68 3hsfA4 LYS 49 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.91 3hsfA4 LYS 49 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 3hsfA4 HIS 50 H 0.25 0.12 0.06 -0.55 8.41 8.30 3hsfA4 HIS 50 HA 0.04 0.24 0.86 -0.75 4.63 5.02 3hsfA4 HIS 50 HB2 0.04 -0.03 0.20 -0.04 3.26 3.44 3hsfA4 HIS 50 HB3 0.03 0.01 0.16 -0.04 3.20 3.35 3hsfA4 HIS 50 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 3hsfA4 HIS 50 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 3hsfA4 SER 51 H 0.04 0.38 -0.15 -0.55 8.46 8.18 3hsfA4 SER 51 HA 0.02 0.17 0.68 -0.75 4.49 4.61 3hsfA4 SER 51 HB2 0.09 -0.04 -0.21 -0.04 3.95 3.74 3hsfA4 SER 51 HB3 -0.08 -0.06 0.00 -0.04 3.93 3.74 3hsfA4 ASN 52 H -0.07 0.19 0.14 -0.55 8.53 8.25 3hsfA4 ASN 52 HA -0.07 0.24 0.68 -0.75 4.76 4.85 3hsfA4 ASN 52 HB2 -0.16 0.05 -0.17 -0.04 2.88 2.55 3hsfA4 ASN 52 HB3 -0.46 -0.21 -0.00 -0.04 2.79 2.08 3hsfA4 ASN 52 HD21 -1.15 -0.17 0.07 -0.04 7.03 5.75 3hsfA4 ASN 52 HD22 -0.05 0.09 0.05 -0.04 7.74 7.79 3hsfA4 PHE 53 H 0.00 0.27 0.12 -0.55 8.34 8.18 3hsfA4 PHE 53 HA 0.10 0.10 0.35 -0.75 4.62 4.41 3hsfA4 PHE 53 HB2 0.14 0.05 0.03 -0.04 3.15 3.34 3hsfA4 PHE 53 HB3 0.08 0.06 0.12 -0.04 3.06 3.29 3hsfA4 PHE 53 HD2 0.10 0.04 -0.10 -0.04 7.28 7.28 3hsfA4 PHE 53 HE2 0.05 0.06 0.00 -0.04 7.38 7.45 3hsfA4 PHE 53 HZ 0.04 0.06 0.01 -0.04 7.32 7.38 3hsfA4 ALA 54 H -1.04 0.06 -0.40 -0.55 8.40 6.47 3hsfA4 ALA 54 HA 0.13 0.10 0.40 -0.75 4.34 4.23 3hsfA4 ALA 54 HB3 -0.22 0.02 0.04 -0.04 1.41 1.21 3hsfA4 SER 55 H -0.13 0.13 -0.10 -0.55 8.46 7.82 3hsfA4 SER 55 HA -0.04 0.07 0.40 -0.75 4.49 4.17 3hsfA4 SER 55 HB2 -0.07 -0.04 0.18 -0.04 3.95 3.98 3hsfA4 SER 55 HB3 -0.07 0.04 0.04 -0.04 3.93 3.90 3hsfA4 PHE 56 H 0.13 0.30 -0.47 -0.55 8.34 7.76 3hsfA4 PHE 56 HA 0.01 0.03 0.38 -0.75 4.62 4.28 3hsfA4 PHE 56 HB2 -0.06 -0.04 0.04 -0.04 3.15 3.05 3hsfA4 PHE 56 HB3 0.12 0.17 0.14 -0.04 3.06 3.45 3hsfA4 PHE 56 HD2 -0.13 -0.00 -0.27 -0.04 7.28 6.84 3hsfA4 PHE 56 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 3hsfA4 PHE 56 HZ -0.12 0.03 -0.04 -0.04 7.32 7.14 3hsfA4 VAL 57 H 0.33 0.47 -0.10 -0.55 8.24 8.40 3hsfA4 VAL 57 HA 0.45 0.00 0.39 -0.75 4.13 4.22 3hsfA4 VAL 57 HB 0.21 0.13 0.12 -0.04 2.12 2.53 3hsfA4 VAL 57 HG13 0.25 -0.01 -0.01 -0.04 0.97 1.16 3hsfA4 VAL 57 HG23 0.47 0.02 0.06 -0.04 0.95 1.46 3hsfA4 ARG 58 H 0.07 0.32 -0.37 -0.55 8.46 7.93 3hsfA4 ARG 58 HA 0.01 0.03 0.39 -0.75 4.34 4.02 3hsfA4 ARG 58 HB2 -0.06 0.15 0.19 -0.04 1.90 2.15 3hsfA4 ARG 58 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.67 3hsfA4 ARG 58 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 3hsfA4 ARG 58 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 3hsfA4 ARG 58 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 3hsfA4 ARG 58 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.13 3hsfA4 GLN 59 H -0.20 0.44 -0.19 -0.55 8.47 7.97 3hsfA4 GLN 59 HA -0.40 0.03 0.38 -0.75 4.36 3.62 3hsfA4 GLN 59 HB2 -1.11 0.10 0.12 -0.04 2.15 1.22 3hsfA4 GLN 59 HB3 -1.89 -0.07 -0.00 -0.04 2.02 0.02 3hsfA4 GLN 59 HG2 -0.49 0.31 0.15 -0.04 2.40 2.34 3hsfA4 GLN 59 HG3 -1.18 -0.06 0.01 -0.04 2.39 1.12 3hsfA4 GLN 59 HE21 -0.21 0.06 0.01 -0.04 6.97 6.78 3hsfA4 GLN 59 HE22 -0.19 -0.01 -0.03 -0.04 7.69 7.42 3hsfA4 LEU 60 H 0.02 0.42 -0.16 -0.55 8.37 8.10 3hsfA4 LEU 60 HA 0.36 -0.03 0.35 -0.75 4.35 4.28 3hsfA4 LEU 60 HB2 0.29 0.14 0.08 -0.04 1.64 2.11 3hsfA4 LEU 60 HB3 0.29 -0.08 -0.01 -0.04 1.64 1.80 3hsfA4 LEU 60 HG 0.21 0.18 0.07 -0.04 1.64 2.06 3hsfA4 LEU 60 HD13 0.35 -0.02 -0.08 -0.04 0.93 1.14 3hsfA4 LEU 60 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.75 3hsfA4 ASN 61 H 0.09 0.41 -0.34 -0.55 8.53 8.14 3hsfA4 ASN 61 HA -0.00 0.27 0.51 -0.75 4.76 4.79 3hsfA4 ASN 61 HB2 0.08 0.02 0.14 -0.04 2.88 3.09 3hsfA4 ASN 61 HB3 0.02 0.06 0.06 -0.04 2.79 2.88 3hsfA4 ASN 61 HD21 0.15 -0.08 0.08 -0.04 7.03 7.13 3hsfA4 ASN 61 HD22 0.23 -0.02 0.07 -0.04 7.74 7.98 3hsfA4 MET 62 H -0.09 0.38 -0.33 -0.55 8.47 7.89 3hsfA4 MET 62 HA -0.12 0.08 0.57 -0.75 4.52 4.30 3hsfA4 MET 62 HB2 -0.23 0.10 0.15 -0.04 2.15 2.12 3hsfA4 MET 62 HB3 -0.53 -0.05 0.12 -0.04 2.03 1.53 3hsfA4 MET 62 HG2 -0.20 -0.07 0.06 -0.04 2.63 2.38 3hsfA4 MET 62 HG3 -0.17 0.01 0.13 -0.04 2.56 2.48 3hsfA4 MET 62 HE3 -0.06 -0.01 0.00 -0.04 2.10 2.00 3hsfA4 TYR 63 H 0.08 0.22 -0.66 -0.55 8.29 7.39 3hsfA4 TYR 63 HA 0.06 0.16 0.94 -0.75 4.56 4.97 3hsfA4 TYR 63 HB2 0.27 0.06 0.12 -0.04 3.06 3.47 3hsfA4 TYR 63 HB3 0.23 -0.07 -0.00 -0.04 2.98 3.10 3hsfA4 TYR 63 HD2 0.08 0.06 -0.10 -0.04 7.15 7.16 3hsfA4 TYR 63 HE2 -0.09 -0.05 -0.05 -0.04 6.85 6.62 3hsfA4 GLY 64 H 0.17 0.35 0.20 -0.55 8.43 8.60 3hsfA4 GLY 64 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 3hsfA4 GLY 64 HA3 -0.07 0.03 0.51 -0.51 4.01 3.96 3hsfA4 TRP 65 H 0.30 0.03 0.20 -0.55 7.97 7.96 3hsfA4 TRP 65 HA 0.03 -0.02 0.52 -0.75 4.62 4.40 3hsfA4 TRP 65 HB2 0.13 -0.01 -0.00 -0.04 3.23 3.30 3hsfA4 TRP 65 HB3 0.17 -0.01 -0.09 -0.04 3.23 3.26 3hsfA4 TRP 65 HD1 0.16 0.02 0.11 -0.04 7.22 7.47 3hsfA4 TRP 65 HE1 0.20 0.00 -0.03 -0.04 10.20 10.33 3hsfA4 TRP 65 HE3 0.12 -0.02 -0.34 -0.04 7.59 7.32 3hsfA4 TRP 65 HZ2 0.14 0.00 -0.02 -0.04 7.44 7.51 3hsfA4 TRP 65 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 3hsfA4 TRP 65 HH2 -0.18 0.15 0.07 -0.04 7.19 7.19 3hsfA4 HIS 66 H 0.32 0.37 0.31 -0.55 8.41 8.86 3hsfA4 HIS 66 HA 0.16 0.02 0.85 -0.75 4.63 4.92 3hsfA4 HIS 66 HB2 0.08 0.05 0.18 -0.04 3.26 3.54 3hsfA4 HIS 66 HB3 0.07 -0.00 0.06 -0.04 3.20 3.28 3hsfA4 HIS 66 HD2 0.07 -0.09 0.10 -0.04 6.97 7.00 3hsfA4 HIS 66 HE1 0.04 -0.11 0.03 -0.04 7.75 7.65 3hsfA4 LYS 67 H 0.17 0.08 0.10 -0.55 8.42 8.22 3hsfA4 LYS 67 HA -0.01 -0.03 0.46 -0.75 4.32 3.98 3hsfA4 LYS 67 HB2 -0.07 -0.11 0.20 -0.04 1.87 1.86 3hsfA4 LYS 67 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 3hsfA4 LYS 67 HG2 0.09 -0.03 0.09 -0.04 1.46 1.57 3hsfA4 LYS 67 HG3 0.04 0.22 -0.10 -0.04 1.46 1.58 3hsfA4 LYS 67 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 3hsfA4 LYS 67 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 3hsfA4 LYS 67 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 3hsfA4 LYS 67 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 3hsfA4 VAL 68 H -0.03 0.03 0.21 -0.55 8.24 7.89 3hsfA4 VAL 68 HA 0.02 0.11 0.41 -0.75 4.13 3.92 3hsfA4 VAL 68 HB -0.02 -0.14 0.21 -0.04 2.12 2.13 3hsfA4 VAL 68 HG13 0.04 0.02 0.13 -0.04 0.97 1.12 3hsfA4 VAL 68 HG23 -0.10 0.03 0.03 -0.04 0.95 0.86 3hsfA4 GLN 69 H -0.01 0.08 0.11 -0.55 8.47 8.09 3hsfA4 GLN 69 HA -0.03 0.21 0.68 -0.75 4.36 4.48 3hsfA4 GLN 69 HB2 -0.01 0.09 -0.15 -0.04 2.15 2.04 3hsfA4 GLN 69 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.02 3hsfA4 GLN 69 HG2 -0.02 -0.06 0.12 -0.04 2.40 2.40 3hsfA4 GLN 69 HG3 -0.02 0.07 0.04 -0.04 2.39 2.45 3hsfA4 GLN 69 HE21 -0.04 0.07 -0.02 -0.04 6.97 6.93 3hsfA4 GLN 69 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 3hsfA4 ASP 70 H -0.04 0.13 -0.00 -0.55 8.40 7.94 3hsfA4 ASP 70 HA -0.03 0.18 0.92 -0.75 4.63 4.95 3hsfA4 ASP 70 HB2 -0.03 -0.05 -0.04 -0.04 2.71 2.56 3hsfA4 ASP 70 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 3hsfA4 VAL 71 H -0.03 0.04 0.09 -0.55 8.24 7.80 3hsfA4 VAL 71 HA -0.06 0.22 0.87 -0.75 4.13 4.41 3hsfA4 VAL 71 HB -0.04 0.02 -0.02 -0.04 2.12 2.04 3hsfA4 VAL 71 HG13 -0.05 0.00 -0.28 -0.04 0.97 0.60 3hsfA4 VAL 71 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.89 3hsfA4 LYS 72 H -0.03 0.04 0.03 -0.55 8.42 7.91 3hsfA4 LYS 72 HA -0.02 0.09 0.63 -0.75 4.32 4.27 3hsfA4 LYS 72 HB2 -0.02 -0.04 -0.15 -0.04 1.87 1.62 3hsfA4 LYS 72 HB3 -0.02 0.05 0.14 -0.04 1.79 1.92 3hsfA4 LYS 72 HG2 -0.02 0.09 0.14 -0.04 1.46 1.63 3hsfA4 LYS 72 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.37 3hsfA4 LYS 72 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 3hsfA4 LYS 72 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3hsfA4 LYS 72 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hsfA4 LYS 72 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hsfA4 SER 73 H -0.02 0.08 -0.01 -0.55 8.46 7.96 3hsfA4 SER 73 HA -0.01 0.20 0.72 -0.75 4.49 4.65 3hsfA4 SER 73 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.91 3hsfA4 SER 73 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 3hsfA4 GLY 74 H -0.01 -0.08 -0.06 -0.55 8.43 7.73 3hsfA4 GLY 74 HA2 -0.01 0.19 0.43 -0.51 4.01 4.12 3hsfA4 GLY 74 HA3 -0.01 0.02 0.35 -0.51 4.01 3.87 3hsfA4 SER 75 H -0.00 0.21 0.03 -0.55 8.46 8.15 3hsfA4 SER 75 HA -0.01 0.22 0.91 -0.75 4.49 4.86 3hsfA4 SER 75 HB2 -0.00 0.05 0.00 -0.04 3.95 3.96 3hsfA4 SER 75 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 3hsfA4 MET 76 H -0.01 0.06 -0.27 -0.55 8.47 7.70 3hsfA4 MET 76 HA 0.00 0.28 0.68 -0.75 4.52 4.72 3hsfA4 MET 76 HB2 -0.01 -0.14 0.03 -0.04 2.15 1.99 3hsfA4 MET 76 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.04 3hsfA4 MET 76 HG2 0.01 0.08 0.06 -0.04 2.63 2.73 3hsfA4 MET 76 HG3 0.00 0.02 -0.02 -0.04 2.56 2.52 3hsfA4 MET 76 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 3hsfA4 LEU 77 H -0.01 0.05 -0.60 -0.55 8.37 7.26 3hsfA4 LEU 77 HA -0.01 0.02 0.40 -0.75 4.35 4.00 3hsfA4 LEU 77 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 3hsfA4 LEU 77 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 3hsfA4 LEU 77 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 3hsfA4 LEU 77 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 3hsfA4 LEU 77 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 3hsfA4 SER 78 H -0.00 0.08 0.11 -0.55 8.46 8.10 3hsfA4 SER 78 HA 0.01 -0.03 0.33 -0.75 4.49 4.05 3hsfA4 SER 78 HB2 0.00 -0.07 -0.22 -0.04 3.95 3.63 3hsfA4 SER 78 HB3 0.01 0.21 0.24 -0.04 3.93 4.35 3hsfA4 ASN 79 H 0.01 -0.13 -0.01 -0.55 8.53 7.85 3hsfA4 ASN 79 HA 0.04 0.11 0.45 -0.75 4.76 4.61 3hsfA4 ASN 79 HB2 0.02 0.26 -0.53 -0.04 2.88 2.59 3hsfA4 ASN 79 HB3 0.02 -0.01 -0.07 -0.04 2.79 2.68 3hsfA4 ASN 79 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.90 3hsfA4 ASN 79 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 3hsfA4 ASN 80 H 0.01 0.20 0.07 -0.55 8.53 8.26 3hsfA4 ASN 80 HA 0.08 0.33 0.75 -0.75 4.76 5.16 3hsfA4 ASN 80 HB2 -0.09 0.01 0.21 -0.04 2.88 2.97 3hsfA4 ASN 80 HB3 0.00 0.05 0.07 -0.04 2.79 2.88 3hsfA4 ASN 80 HD21 -0.13 0.03 0.01 -0.04 7.03 6.90 3hsfA4 ASN 80 HD22 -0.07 0.01 -0.06 -0.04 7.74 7.59 3hsfA4 ASP 81 H 0.04 0.06 -0.50 -0.55 8.40 7.45 3hsfA4 ASP 81 HA -0.06 0.25 0.81 -0.75 4.63 4.87 3hsfA4 ASP 81 HB2 -0.00 0.08 0.05 -0.04 2.71 2.79 3hsfA4 ASP 81 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.64 3hsfA4 SER 82 H 0.11 0.08 -0.07 -0.55 8.46 8.03 3hsfA4 SER 82 HA 0.22 0.12 0.59 -0.75 4.49 4.67 3hsfA4 SER 82 HB2 0.07 0.01 -0.02 -0.04 3.95 3.97 3hsfA4 SER 82 HB3 0.08 -0.04 0.23 -0.04 3.93 4.16 3hsfA4 ARG 83 H 0.36 0.03 -0.15 -0.55 8.46 8.14 3hsfA4 ARG 83 HA 0.08 0.28 0.64 -0.75 4.34 4.59 3hsfA4 ARG 83 HB2 0.09 -0.05 -0.25 -0.04 1.90 1.65 3hsfA4 ARG 83 HB3 0.11 0.08 0.26 -0.04 1.80 2.21 3hsfA4 ARG 83 HG2 0.05 0.09 0.11 -0.04 1.67 1.87 3hsfA4 ARG 83 HG3 0.06 0.01 0.08 -0.04 1.67 1.77 3hsfA4 ARG 83 HD2 0.07 -0.03 -0.12 -0.04 3.22 3.10 3hsfA4 ARG 83 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.15 3hsfA4 TRP 84 H -0.19 0.23 0.13 -0.55 7.97 7.59 3hsfA4 TRP 84 HA -0.01 0.21 0.84 -0.75 4.62 4.90 3hsfA4 TRP 84 HB2 -0.09 -0.01 0.21 -0.04 3.23 3.30 3hsfA4 TRP 84 HB3 -0.04 0.04 0.04 -0.04 3.23 3.23 3hsfA4 TRP 84 HD1 -0.02 -0.31 -0.33 -0.04 7.22 6.52 3hsfA4 TRP 84 HE1 -0.03 -0.01 -0.16 -0.04 10.20 9.97 3hsfA4 TRP 84 HE3 -0.42 0.12 0.02 -0.04 7.59 7.28 3hsfA4 TRP 84 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.33 3hsfA4 TRP 84 HZ3 -0.86 -0.01 -0.02 -0.04 7.13 6.21 3hsfA4 TRP 84 HH2 0.22 -0.01 -0.04 -0.04 7.19 7.31 3hsfA4 GLU 85 H 0.24 0.15 0.20 -0.55 8.60 8.64 3hsfA4 GLU 85 HA -0.00 0.31 0.93 -0.75 4.29 4.78 3hsfA4 GLU 85 HB2 0.08 -0.02 -0.08 -0.04 2.09 2.04 3hsfA4 GLU 85 HB3 0.06 -0.07 -0.10 -0.04 1.99 1.84 3hsfA4 GLU 85 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.14 3hsfA4 GLU 85 HG3 0.05 -0.08 -0.58 -0.04 2.34 1.69 3hsfA4 PHE 86 H 0.21 0.21 0.07 -0.55 8.34 8.28 3hsfA4 PHE 86 HA 0.16 0.18 0.93 -0.75 4.62 5.13 3hsfA4 PHE 86 HB2 -0.14 -0.10 0.27 -0.04 3.15 3.14 3hsfA4 PHE 86 HB3 0.01 0.05 0.00 -0.04 3.06 3.07 3hsfA4 PHE 86 HD2 -0.14 0.05 -0.21 -0.04 7.28 6.94 3hsfA4 PHE 86 HE2 -0.61 -0.02 -0.11 -0.04 7.38 6.60 3hsfA4 PHE 86 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 3hsfA4 GLU 87 H 0.18 0.26 0.05 -0.55 8.60 8.54 3hsfA4 GLU 87 HA 0.26 0.06 0.81 -0.75 4.29 4.67 3hsfA4 GLU 87 HB2 0.12 0.16 0.03 -0.04 2.09 2.35 3hsfA4 GLU 87 HB3 0.11 -0.03 0.03 -0.04 1.99 2.06 3hsfA4 GLU 87 HG2 0.12 -0.02 -0.15 -0.04 2.34 2.24 3hsfA4 GLU 87 HG3 0.11 -0.04 -0.16 -0.04 2.34 2.20 3hsfA4 ASN 88 H 0.13 0.10 0.12 -0.55 8.53 8.34 3hsfA4 ASN 88 HA 0.03 -0.02 0.46 -0.75 4.76 4.48 3hsfA4 ASN 88 HB2 -0.16 -0.05 0.05 -0.04 2.88 2.68 3hsfA4 ASN 88 HB3 -0.37 0.08 -0.07 -0.04 2.79 2.39 3hsfA4 ASN 88 HD21 -1.46 0.03 -0.07 -0.04 7.03 5.48 3hsfA4 ASN 88 HD22 -2.31 0.05 -0.03 -0.04 7.74 5.41 3hsfA4 GLU 89 H 0.04 -0.03 -0.12 -0.55 8.60 7.95 3hsfA4 GLU 89 HA 0.03 -0.05 0.33 -0.75 4.29 3.84 3hsfA4 GLU 89 HB2 0.16 0.11 -0.24 -0.04 2.09 2.07 3hsfA4 GLU 89 HB3 0.15 0.05 0.42 -0.04 1.99 2.56 3hsfA4 GLU 89 HG2 -0.07 0.07 -0.04 -0.04 2.34 2.27 3hsfA4 GLU 89 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.22 3hsfA4 ARG 90 H 0.22 0.50 -0.06 -0.55 8.46 8.57 3hsfA4 ARG 90 HA 0.10 0.07 0.29 -0.75 4.34 4.04 3hsfA4 ARG 90 HB2 0.02 -0.14 0.09 -0.04 1.90 1.84 3hsfA4 ARG 90 HB3 -0.02 0.01 -0.13 -0.04 1.80 1.62 3hsfA4 ARG 90 HG2 -0.02 -0.13 -0.78 -0.04 1.67 0.69 3hsfA4 ARG 90 HG3 0.01 0.12 -0.26 -0.04 1.67 1.51 3hsfA4 ARG 90 HD2 -0.02 0.01 -0.15 -0.04 3.22 3.02 3hsfA4 ARG 90 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 3hsfA4 HIS 91 H 0.09 0.04 0.08 -0.55 8.41 8.07 3hsfA4 HIS 91 HA -0.02 0.22 0.76 -0.75 4.63 4.83 3hsfA4 HIS 91 HB2 -0.03 0.07 -0.21 -0.04 3.26 3.05 3hsfA4 HIS 91 HB3 -0.02 -0.13 0.10 -0.04 3.20 3.11 3hsfA4 HIS 91 HD2 -0.03 0.01 -0.03 -0.04 6.97 6.87 3hsfA4 HIS 91 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 3hsfA4 ALA 92 H 0.08 0.09 0.09 -0.55 8.40 8.11 3hsfA4 ALA 92 HA 0.02 0.13 0.27 -0.75 4.34 4.01 3hsfA4 ALA 92 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46