============================================================================= 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 4 1.000 1.995 -3.101 0.644 -99.200 -91.000 TYR 6 0.840 -3.174 -0.452 1.760 -99.200 -91.000 HIS 11 0.900 -7.631 0.535 -7.638 -99.200 -91.000 HIS 17 0.900 -4.278 4.847 -17.821 -99.200 -91.000 TRP 18 1.040 -5.459 -1.841 -10.537 -99.200 -91.000 TRP6 18 1.020 -3.430 -1.129 -9.564 -99.200 -91.000 PHE 28 1.000 6.920 -6.911 1.050 -99.200 -91.000 TYR 33 0.840 4.446 -0.336 7.756 -99.200 -91.000 TYR 36 0.840 -5.604 3.736 11.317 -99.200 -91.000 HIS 40 0.900 -16.968 4.797 -0.695 -99.200 -91.000 TYR 41 0.840 -12.332 6.936 1.311 -99.200 -91.000 HIS 52 0.900 -2.450 -11.122 5.624 -99.200 -91.000 TYR 56 0.840 -1.476 -5.703 -8.479 -99.200 -91.000 TYR 76 0.840 -6.353 9.469 2.132 -99.200 -91.000 TYR 85 0.840 8.004 -9.042 -5.091 -99.200 -91.000 TRP 89 1.040 5.509 6.027 -4.927 -99.200 -91.000 TRP6 89 1.020 6.722 7.597 -3.653 -99.200 -91.000 TYR 91 0.840 -0.416 6.832 -2.428 -99.200 -91.000 TYR 93 0.840 -8.107 7.986 6.093 -99.200 -91.000 TRP 108 1.040 -11.151 -4.296 2.531 -99.200 -91.000 TRP6 108 1.020 -11.377 -2.252 3.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhsA6 MET 1 HA 0.13 -0.04 0.19 -0.75 4.52 4.04 1xhsA6 MET 1 HB2 0.16 -0.12 0.15 -0.04 2.15 2.29 1xhsA6 MET 1 HB3 0.23 -0.02 -0.03 -0.04 2.03 2.17 1xhsA6 MET 1 HG2 0.43 0.05 0.14 -0.04 2.63 3.21 1xhsA6 MET 1 HG3 0.25 0.00 0.11 -0.04 2.56 2.89 1xhsA6 MET 1 HE3 0.13 -0.01 0.06 -0.04 2.10 2.24 1xhsA6 ARG 2 H 0.20 0.14 0.17 -0.55 8.46 8.43 1xhsA6 ARG 2 HA 0.20 0.24 1.17 -0.75 4.34 5.19 1xhsA6 ARG 2 HB2 0.13 0.04 -0.06 -0.04 1.90 1.96 1xhsA6 ARG 2 HB3 0.10 0.00 -0.04 -0.04 1.80 1.82 1xhsA6 ARG 2 HG2 0.02 0.08 0.04 -0.04 1.67 1.77 1xhsA6 ARG 2 HG3 0.03 -0.08 -0.40 -0.04 1.67 1.18 1xhsA6 ARG 2 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1xhsA6 ARG 2 HD3 0.09 -0.16 0.06 -0.04 3.22 3.16 1xhsA6 ILE 3 H 0.29 0.63 0.35 -0.55 8.25 8.97 1xhsA6 ILE 3 HA 0.35 -0.05 1.05 -0.75 4.18 4.77 1xhsA6 ILE 3 HB 0.39 -0.00 -0.18 -0.04 1.89 2.06 1xhsA6 ILE 3 HG12 0.30 0.08 -0.24 -0.04 1.49 1.59 1xhsA6 ILE 3 HG13 0.41 0.14 0.15 -0.04 1.21 1.87 1xhsA6 ILE 3 HG23 0.45 -0.01 -0.10 -0.04 0.93 1.22 1xhsA6 ILE 3 HD13 0.24 -0.02 -0.07 -0.04 0.88 0.98 1xhsA6 PHE 4 H 0.39 0.67 0.20 -0.55 8.34 9.05 1xhsA6 PHE 4 HA 0.23 0.13 0.92 -0.75 4.62 5.14 1xhsA6 PHE 4 HB2 0.14 -0.06 -0.14 -0.04 3.15 3.05 1xhsA6 PHE 4 HB3 0.17 0.01 0.01 -0.04 3.06 3.22 1xhsA6 PHE 4 HD2 0.26 -0.06 -0.20 -0.04 7.28 7.24 1xhsA6 PHE 4 HE2 -0.03 0.05 -0.16 -0.04 7.38 7.19 1xhsA6 PHE 4 HZ -0.13 0.04 0.03 -0.04 7.32 7.22 1xhsA6 VAL 5 H -0.10 0.72 0.36 -0.55 8.24 8.67 1xhsA6 VAL 5 HA -0.30 0.20 0.81 -0.75 4.13 4.08 1xhsA6 VAL 5 HB 0.16 -0.05 0.04 -0.04 2.12 2.22 1xhsA6 VAL 5 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 1xhsA6 VAL 5 HG23 0.33 0.04 -0.11 -0.04 0.95 1.16 1xhsA6 TYR 6 H -0.59 0.27 -0.02 -0.55 8.29 7.40 1xhsA6 TYR 6 HA -0.12 0.06 0.72 -0.75 4.56 4.47 1xhsA6 TYR 6 HB2 0.03 -0.02 -0.16 -0.04 3.06 2.86 1xhsA6 TYR 6 HB3 -0.05 0.09 -0.21 -0.04 2.98 2.77 1xhsA6 TYR 6 HD2 -0.02 -0.01 -0.38 -0.04 7.15 6.70 1xhsA6 TYR 6 HE2 0.11 0.11 -0.21 -0.04 6.85 6.83 1xhsA6 GLY 7 H 0.08 0.28 0.09 -0.55 8.43 8.33 1xhsA6 GLY 7 HA2 0.15 0.01 0.42 -0.51 4.01 4.08 1xhsA6 GLY 7 HA3 0.03 0.07 0.52 -0.51 4.01 4.13 1xhsA6 SER 8 H -0.51 0.43 0.22 -0.55 8.46 8.06 1xhsA6 SER 8 HA -0.11 0.05 0.61 -0.75 4.49 4.28 1xhsA6 SER 8 HB2 -0.46 0.11 0.22 -0.04 3.95 3.78 1xhsA6 SER 8 HB3 -0.22 -0.10 0.12 -0.04 3.93 3.69 1xhsA6 LEU 9 H -0.00 0.47 0.11 -0.55 8.37 8.40 1xhsA6 LEU 9 HA 0.06 0.10 0.33 -0.75 4.35 4.09 1xhsA6 LEU 9 HB2 0.24 0.03 -0.03 -0.04 1.64 1.84 1xhsA6 LEU 9 HB3 0.13 -0.02 -0.07 -0.04 1.64 1.63 1xhsA6 LEU 9 HG 0.10 0.05 -0.32 -0.04 1.64 1.43 1xhsA6 LEU 9 HD13 0.17 0.00 -0.08 -0.04 0.93 0.98 1xhsA6 LEU 9 HD23 0.06 -0.03 0.07 -0.04 0.89 0.95 1xhsA6 ARG 10 H -0.04 -0.04 -0.22 -0.55 8.46 7.61 1xhsA6 ARG 10 HA -0.05 0.15 0.41 -0.75 4.34 4.10 1xhsA6 ARG 10 HB2 -0.06 -0.13 0.05 -0.04 1.90 1.72 1xhsA6 ARG 10 HB3 -0.08 0.23 -0.17 -0.04 1.80 1.74 1xhsA6 ARG 10 HG2 0.01 0.05 -0.07 -0.04 1.67 1.62 1xhsA6 ARG 10 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.52 1xhsA6 ARG 10 HD2 -0.01 0.11 -0.01 -0.04 3.22 3.27 1xhsA6 ARG 10 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1xhsA6 HIS 11 H -0.12 -0.04 -0.19 -0.55 8.41 7.51 1xhsA6 HIS 11 HA -0.19 -0.02 0.28 -0.75 4.63 3.94 1xhsA6 HIS 11 HB2 -0.27 -0.00 0.09 -0.04 3.26 3.03 1xhsA6 HIS 11 HB3 -0.32 0.06 0.00 -0.04 3.20 2.90 1xhsA6 HIS 11 HD2 -0.58 0.10 -0.41 -0.04 6.97 6.03 1xhsA6 HIS 11 HE1 -1.02 -0.16 0.01 -0.04 7.75 6.53 1xhsA6 LYS 12 H -0.09 0.06 -0.07 -0.55 8.42 7.77 1xhsA6 LYS 12 HA -0.06 0.03 0.33 -0.75 4.32 3.86 1xhsA6 LYS 12 HB2 -0.04 -0.00 -0.02 -0.04 1.87 1.76 1xhsA6 LYS 12 HB3 -0.05 0.06 0.44 -0.04 1.79 2.19 1xhsA6 LYS 12 HG2 -0.03 0.06 -0.16 -0.04 1.46 1.28 1xhsA6 LYS 12 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 1xhsA6 LYS 12 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 1xhsA6 LYS 12 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 1xhsA6 LYS 12 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1xhsA6 LYS 12 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1xhsA6 GLN 13 H -0.10 0.17 0.15 -0.55 8.47 8.15 1xhsA6 GLN 13 HA -0.01 -0.20 0.39 -0.75 4.36 3.78 1xhsA6 GLN 13 HB2 -0.05 0.27 -0.09 -0.04 2.15 2.24 1xhsA6 GLN 13 HB3 -0.05 0.18 -0.09 -0.04 2.02 2.02 1xhsA6 GLN 13 HG2 0.09 -0.24 -0.07 -0.04 2.40 2.15 1xhsA6 GLN 13 HG3 0.14 0.08 -0.11 -0.04 2.39 2.46 1xhsA6 GLN 13 HE21 -0.01 0.14 -0.00 -0.04 6.97 7.05 1xhsA6 GLN 13 HE22 -0.00 -0.04 -0.12 -0.04 7.69 7.48 1xhsA6 GLY 14 H 0.02 0.03 0.13 -0.55 8.43 8.07 1xhsA6 GLY 14 HA2 -0.00 0.08 0.30 -0.51 4.01 3.88 1xhsA6 GLY 14 HA3 -0.01 0.27 0.80 -0.51 4.01 4.56 1xhsA6 ASN 15 H -0.00 -0.22 0.14 -0.55 8.53 7.91 1xhsA6 ASN 15 HA -0.03 0.21 0.64 -0.75 4.76 4.84 1xhsA6 ASN 15 HB2 -0.03 0.01 0.02 -0.04 2.88 2.84 1xhsA6 ASN 15 HB3 -0.02 0.14 -0.06 -0.04 2.79 2.81 1xhsA6 ASN 15 HD21 -0.01 0.05 -0.10 -0.04 7.03 6.93 1xhsA6 ASN 15 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.61 1xhsA6 SER 16 H 0.00 -0.11 0.19 -0.55 8.46 8.00 1xhsA6 SER 16 HA -0.05 0.20 0.61 -0.75 4.49 4.49 1xhsA6 SER 16 HB2 0.13 -0.07 0.10 -0.04 3.95 4.08 1xhsA6 SER 16 HB3 0.11 0.07 0.18 -0.04 3.93 4.25 1xhsA6 HIS 17 H 0.09 0.22 0.19 -0.55 8.41 8.37 1xhsA6 HIS 17 HA 0.05 0.15 0.38 -0.75 4.63 4.45 1xhsA6 HIS 17 HB2 0.13 0.02 0.10 -0.04 3.26 3.47 1xhsA6 HIS 17 HB3 0.07 -0.01 0.14 -0.04 3.20 3.36 1xhsA6 HIS 17 HD2 0.03 0.03 0.06 -0.04 6.97 7.05 1xhsA6 HIS 17 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 1xhsA6 TRP 18 H 0.34 -0.01 -0.61 -0.55 7.97 7.14 1xhsA6 TRP 18 HA -0.00 0.08 0.23 -0.75 4.62 4.18 1xhsA6 TRP 18 HB2 0.03 -0.04 0.05 -0.04 3.23 3.23 1xhsA6 TRP 18 HB3 -0.11 -0.05 -0.02 -0.04 3.23 3.01 1xhsA6 TRP 18 HD1 -0.34 -0.05 -0.08 -0.04 7.22 6.71 1xhsA6 TRP 18 HE1 -0.44 0.36 0.09 -0.04 10.20 10.16 1xhsA6 TRP 18 HE3 0.05 -0.12 -0.09 -0.04 7.59 7.39 1xhsA6 TRP 18 HZ2 -0.60 -0.01 -0.05 -0.04 7.44 6.75 1xhsA6 TRP 18 HZ3 0.05 -0.01 -0.15 -0.04 7.13 6.99 1xhsA6 TRP 18 HH2 -0.01 -0.00 -0.11 -0.04 7.19 7.03 1xhsA6 MET 19 H 0.10 0.33 -0.40 -0.55 8.47 7.96 1xhsA6 MET 19 HA -0.06 0.17 0.50 -0.75 4.52 4.37 1xhsA6 MET 19 HB2 0.03 -0.27 0.03 -0.04 2.15 1.89 1xhsA6 MET 19 HB3 0.01 0.09 -0.05 -0.04 2.03 2.04 1xhsA6 MET 19 HG2 -0.02 0.06 -0.18 -0.04 2.63 2.46 1xhsA6 MET 19 HG3 -0.01 0.02 0.01 -0.04 2.56 2.54 1xhsA6 MET 19 HE3 -0.01 0.01 -0.15 -0.04 2.10 1.91 1xhsA6 THR 20 H 0.01 0.12 -0.21 -0.55 8.28 7.65 1xhsA6 THR 20 HA -0.02 0.17 0.44 -0.75 4.39 4.23 1xhsA6 THR 20 HB 0.04 -0.05 0.16 -0.04 4.32 4.42 1xhsA6 THR 20 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 1xhsA6 ASN 21 H 0.01 0.43 0.15 -0.55 8.53 8.57 1xhsA6 ASN 21 HA -0.02 0.20 0.40 -0.75 4.76 4.58 1xhsA6 ASN 21 HB2 0.04 -0.07 0.12 -0.04 2.88 2.92 1xhsA6 ASN 21 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 1xhsA6 ASN 21 HD21 0.07 -0.13 0.08 -0.04 7.03 7.02 1xhsA6 ASN 21 HD22 0.10 0.03 0.04 -0.04 7.74 7.86 1xhsA6 ALA 22 H -0.16 0.10 -0.60 -0.55 8.40 7.20 1xhsA6 ALA 22 HA -0.31 0.06 0.45 -0.75 4.34 3.77 1xhsA6 ALA 22 HB3 -0.57 0.06 0.03 -0.04 1.41 0.89 1xhsA6 GLN 23 H -0.08 0.75 0.46 -0.55 8.47 9.06 1xhsA6 GLN 23 HA -0.06 0.14 0.93 -0.75 4.36 4.63 1xhsA6 GLN 23 HB2 -0.03 0.06 0.05 -0.04 2.15 2.18 1xhsA6 GLN 23 HB3 -0.03 -0.04 0.23 -0.04 2.02 2.15 1xhsA6 GLN 23 HG2 -0.07 -0.01 -0.35 -0.04 2.40 1.93 1xhsA6 GLN 23 HG3 -0.04 0.00 -0.01 -0.04 2.39 2.30 1xhsA6 GLN 23 HE21 -0.03 0.04 -0.10 -0.04 6.97 6.83 1xhsA6 GLN 23 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1xhsA6 LEU 24 H -0.09 0.22 0.04 -0.55 8.37 7.99 1xhsA6 LEU 24 HA -0.58 0.07 0.69 -0.75 4.35 3.77 1xhsA6 LEU 24 HB2 -0.18 0.02 0.02 -0.04 1.64 1.47 1xhsA6 LEU 24 HB3 -0.15 0.03 0.16 -0.04 1.64 1.63 1xhsA6 LEU 24 HG -0.28 0.01 -0.25 -0.04 1.64 1.07 1xhsA6 LEU 24 HD13 -0.69 0.01 -0.10 -0.04 0.93 0.11 1xhsA6 LEU 24 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 1xhsA6 LEU 25 H -0.33 0.35 0.35 -0.55 8.37 8.19 1xhsA6 LEU 25 HA -0.21 0.05 0.45 -0.75 4.35 3.88 1xhsA6 LEU 25 HB2 -0.28 0.18 0.03 -0.04 1.64 1.53 1xhsA6 LEU 25 HB3 -0.26 -0.05 -0.02 -0.04 1.64 1.27 1xhsA6 LEU 25 HG -0.07 0.01 -0.11 -0.04 1.64 1.43 1xhsA6 LEU 25 HD13 0.06 0.01 -0.26 -0.04 0.93 0.70 1xhsA6 LEU 25 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1xhsA6 GLY 26 H -0.49 0.31 0.05 -0.55 8.43 7.76 1xhsA6 GLY 26 HA2 -0.30 -0.02 0.21 -0.51 4.01 3.40 1xhsA6 GLY 26 HA3 -0.65 0.21 0.70 -0.51 4.01 3.76 1xhsA6 ASP 27 H -0.09 0.12 0.15 -0.55 8.40 8.04 1xhsA6 ASP 27 HA 0.01 0.00 0.81 -0.75 4.63 4.70 1xhsA6 ASP 27 HB2 0.08 -0.00 0.05 -0.04 2.71 2.79 1xhsA6 ASP 27 HB3 0.07 0.07 0.06 -0.04 2.70 2.86 1xhsA6 PHE 28 H 0.20 0.78 0.34 -0.55 8.34 9.10 1xhsA6 PHE 28 HA 0.16 0.07 0.76 -0.75 4.62 4.86 1xhsA6 PHE 28 HB2 0.36 0.10 -0.29 -0.04 3.15 3.28 1xhsA6 PHE 28 HB3 0.33 -0.05 -0.04 -0.04 3.06 3.26 1xhsA6 PHE 28 HD2 0.21 -0.01 -0.04 -0.04 7.28 7.40 1xhsA6 PHE 28 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 1xhsA6 PHE 28 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 1xhsA6 SER 29 H 0.07 0.15 0.14 -0.55 8.46 8.28 1xhsA6 SER 29 HA -0.06 0.36 1.11 -0.75 4.49 5.15 1xhsA6 SER 29 HB2 -0.10 -0.03 0.05 -0.04 3.95 3.83 1xhsA6 SER 29 HB3 -0.25 0.06 -0.23 -0.04 3.93 3.46 1xhsA6 ILE 30 H -0.18 0.40 0.27 -0.55 8.25 8.19 1xhsA6 ILE 30 HA -0.30 0.18 0.95 -0.75 4.18 4.25 1xhsA6 ILE 30 HB -0.19 0.08 -0.01 -0.04 1.89 1.74 1xhsA6 ILE 30 HG12 -0.35 0.03 0.10 -0.04 1.49 1.22 1xhsA6 ILE 30 HG13 -0.24 -0.03 -0.13 -0.04 1.21 0.77 1xhsA6 ILE 30 HG23 -0.91 0.02 -0.23 -0.04 0.93 -0.23 1xhsA6 ILE 30 HD13 -1.14 0.00 -0.14 -0.04 0.88 -0.44 1xhsA6 ASP 31 H -0.03 0.15 0.19 -0.55 8.40 8.16 1xhsA6 ASP 31 HA -0.01 0.23 0.82 -0.75 4.63 4.91 1xhsA6 ASP 31 HB2 -0.03 0.01 0.03 -0.04 2.71 2.68 1xhsA6 ASP 31 HB3 -0.01 0.03 0.06 -0.04 2.70 2.73 1xhsA6 ASN 32 H -0.04 0.13 0.24 -0.55 8.53 8.31 1xhsA6 ASN 32 HA -0.13 -0.01 0.32 -0.75 4.76 4.20 1xhsA6 ASN 32 HB2 -0.26 0.26 0.27 -0.04 2.88 3.10 1xhsA6 ASN 32 HB3 -0.26 0.03 0.30 -0.04 2.79 2.82 1xhsA6 ASN 32 HD21 -0.06 0.11 -0.44 -0.04 7.03 6.60 1xhsA6 ASN 32 HD22 -0.05 -0.00 -0.09 -0.04 7.74 7.56 1xhsA6 TYR 33 H 0.02 0.66 0.01 -0.55 8.29 8.43 1xhsA6 TYR 33 HA -0.08 0.15 0.82 -0.75 4.56 4.70 1xhsA6 TYR 33 HB2 -0.12 -0.02 -0.17 -0.04 3.06 2.71 1xhsA6 TYR 33 HB3 -0.12 0.02 -0.16 -0.04 2.98 2.68 1xhsA6 TYR 33 HD2 -0.11 -0.01 -0.64 -0.04 7.15 6.35 1xhsA6 TYR 33 HE2 -0.09 -0.01 -0.12 -0.04 6.85 6.59 1xhsA6 GLN 34 H -0.02 0.73 0.13 -0.55 8.47 8.76 1xhsA6 GLN 34 HA -0.06 0.19 0.86 -0.75 4.36 4.59 1xhsA6 GLN 34 HB2 -0.17 0.06 -0.12 -0.04 2.15 1.88 1xhsA6 GLN 34 HB3 -0.20 0.01 -0.15 -0.04 2.02 1.64 1xhsA6 GLN 34 HG2 -0.06 0.11 -0.13 -0.04 2.40 2.28 1xhsA6 GLN 34 HG3 -0.07 -0.27 -0.57 -0.04 2.39 1.44 1xhsA6 GLN 34 HE21 -0.04 -0.06 -0.06 -0.04 6.97 6.77 1xhsA6 GLN 34 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1xhsA6 LEU 35 H -0.10 0.41 0.20 -0.55 8.37 8.34 1xhsA6 LEU 35 HA -0.12 0.31 0.92 -0.75 4.35 4.71 1xhsA6 LEU 35 HB2 0.03 -0.08 -0.04 -0.04 1.64 1.51 1xhsA6 LEU 35 HB3 0.07 -0.09 0.07 -0.04 1.64 1.65 1xhsA6 LEU 35 HG 0.23 0.15 -0.06 -0.04 1.64 1.92 1xhsA6 LEU 35 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.74 1xhsA6 LEU 35 HD23 0.35 -0.02 -0.37 -0.04 0.89 0.81 1xhsA6 TYR 36 H 0.06 0.94 0.28 -0.55 8.29 9.01 1xhsA6 TYR 36 HA 0.04 0.18 0.85 -0.75 4.56 4.88 1xhsA6 TYR 36 HB2 -0.05 -0.08 0.02 -0.04 3.06 2.90 1xhsA6 TYR 36 HB3 -0.08 0.02 -0.13 -0.04 2.98 2.74 1xhsA6 TYR 36 HD2 0.01 -0.04 -0.27 -0.04 7.15 6.81 1xhsA6 TYR 36 HE2 0.03 0.02 -0.17 -0.04 6.85 6.69 1xhsA6 SER 37 H 0.19 0.84 0.26 -0.55 8.46 9.21 1xhsA6 SER 37 HA 0.53 0.18 1.15 -0.75 4.49 5.60 1xhsA6 SER 37 HB2 -0.11 -0.06 0.09 -0.04 3.95 3.84 1xhsA6 SER 37 HB3 0.09 -0.02 -0.01 -0.04 3.93 3.95 1xhsA6 LEU 38 H 0.38 0.42 0.24 -0.55 8.37 8.86 1xhsA6 LEU 38 HA 0.11 0.21 0.62 -0.75 4.35 4.54 1xhsA6 LEU 38 HB2 0.16 0.02 0.22 -0.04 1.64 2.00 1xhsA6 LEU 38 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 1xhsA6 LEU 38 HG 0.42 -0.12 -0.06 -0.04 1.64 1.84 1xhsA6 LEU 38 HD13 0.28 0.02 -0.06 -0.04 0.93 1.12 1xhsA6 LEU 38 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.61 1xhsA6 GLY 39 H 0.34 0.07 0.11 -0.55 8.43 8.40 1xhsA6 GLY 39 HA2 0.16 0.05 0.39 -0.51 4.01 4.10 1xhsA6 GLY 39 HA3 0.14 0.18 0.44 -0.51 4.01 4.27 1xhsA6 HIS 40 H 0.24 0.57 -0.15 -0.55 8.41 8.53 1xhsA6 HIS 40 HA -0.08 0.12 0.50 -0.75 4.63 4.41 1xhsA6 HIS 40 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 1xhsA6 HIS 40 HB3 -0.58 0.04 0.01 -0.04 3.20 2.62 1xhsA6 HIS 40 HD2 -0.59 0.02 0.09 -0.04 6.97 6.44 1xhsA6 HIS 40 HE1 -0.05 -0.02 0.01 -0.04 7.75 7.66 1xhsA6 TYR 41 H 0.29 -0.02 -0.55 -0.55 8.29 7.47 1xhsA6 TYR 41 HA -0.04 0.19 0.60 -0.75 4.56 4.56 1xhsA6 TYR 41 HB2 0.22 -0.10 -0.12 -0.04 3.06 3.02 1xhsA6 TYR 41 HB3 0.12 0.10 -0.07 -0.04 2.98 3.09 1xhsA6 TYR 41 HD2 0.17 -0.04 -0.08 -0.04 7.15 7.15 1xhsA6 TYR 41 HE2 0.12 0.01 -0.03 -0.04 6.85 6.92 1xhsA6 PRO 42 HA 0.10 0.17 0.95 -0.51 4.44 5.15 1xhsA6 PRO 42 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 1xhsA6 PRO 42 HB3 -1.18 -0.05 0.15 -0.04 2.02 0.90 1xhsA6 PRO 42 HG2 -0.49 0.07 0.18 -0.04 2.03 1.75 1xhsA6 PRO 42 HG3 -1.00 -0.05 0.12 -0.04 2.03 1.06 1xhsA6 PRO 42 HD2 -0.14 0.15 0.25 -0.04 3.68 3.90 1xhsA6 PRO 42 HD3 -0.31 0.14 0.12 -0.04 3.65 3.55 1xhsA6 GLY 43 H 0.25 0.70 0.31 -0.55 8.43 9.14 1xhsA6 GLY 43 HA2 0.24 0.28 0.99 -0.51 4.01 5.01 1xhsA6 GLY 43 HA3 0.25 0.01 0.31 -0.51 4.01 4.07 1xhsA6 ALA 44 H 0.14 0.26 0.28 -0.55 8.40 8.54 1xhsA6 ALA 44 HA -0.10 0.28 0.94 -0.75 4.34 4.70 1xhsA6 ALA 44 HB3 -0.38 0.00 -0.18 -0.04 1.41 0.81 1xhsA6 VAL 45 H -0.03 0.57 0.27 -0.55 8.24 8.50 1xhsA6 VAL 45 HA 0.16 0.14 0.69 -0.75 4.13 4.37 1xhsA6 VAL 45 HB 0.14 0.09 0.10 -0.04 2.12 2.41 1xhsA6 VAL 45 HG13 0.34 -0.03 -0.19 -0.04 0.97 1.05 1xhsA6 VAL 45 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.70 1xhsA6 PRO 46 HA -0.53 0.22 0.68 -0.51 4.44 4.29 1xhsA6 PRO 46 HB2 -0.08 0.00 0.06 -0.04 2.28 2.22 1xhsA6 PRO 46 HB3 -0.25 0.07 0.14 -0.04 2.02 1.95 1xhsA6 PRO 46 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1xhsA6 PRO 46 HG3 0.11 0.04 0.08 -0.04 2.03 2.21 1xhsA6 PRO 46 HD2 0.08 0.11 0.22 -0.04 3.68 4.05 1xhsA6 PRO 46 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 1xhsA6 GLY 47 H -0.31 0.93 0.13 -0.55 8.43 8.64 1xhsA6 GLY 47 HA2 -0.08 0.08 0.32 -0.51 4.01 3.81 1xhsA6 GLY 47 HA3 -0.08 -0.05 0.26 -0.51 4.01 3.64 1xhsA6 ASN 48 H -0.06 0.19 -0.18 -0.55 8.53 7.93 1xhsA6 ASN 48 HA -0.07 0.07 0.79 -0.75 4.76 4.80 1xhsA6 ASN 48 HB2 -0.04 -0.03 0.02 -0.04 2.88 2.79 1xhsA6 ASN 48 HB3 -0.03 0.01 0.09 -0.04 2.79 2.83 1xhsA6 ASN 48 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1xhsA6 ASN 48 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.59 1xhsA6 GLY 49 H -0.05 0.02 0.15 -0.55 8.43 8.01 1xhsA6 GLY 49 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1xhsA6 GLY 49 HA3 -0.02 0.20 0.45 -0.51 4.01 4.14 1xhsA6 THR 50 H -0.01 0.27 0.07 -0.55 8.28 8.06 1xhsA6 THR 50 HA -0.04 0.38 1.11 -0.75 4.39 5.08 1xhsA6 THR 50 HB -0.11 0.03 0.11 -0.04 4.32 4.31 1xhsA6 THR 50 HG23 -0.17 -0.01 -0.37 -0.04 1.22 0.63 1xhsA6 VAL 51 H -0.04 0.67 0.25 -0.55 8.24 8.57 1xhsA6 VAL 51 HA 0.05 0.21 0.69 -0.75 4.13 4.33 1xhsA6 VAL 51 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 1xhsA6 VAL 51 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 1xhsA6 VAL 51 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 1xhsA6 HIS 52 H 0.23 0.79 0.40 -0.55 8.41 9.27 1xhsA6 HIS 52 HA 0.07 0.04 0.63 -0.75 4.63 4.61 1xhsA6 HIS 52 HB2 0.09 -0.12 0.33 -0.04 3.26 3.52 1xhsA6 HIS 52 HB3 0.07 -0.02 0.09 -0.04 3.20 3.29 1xhsA6 HIS 52 HD2 0.06 0.17 -0.10 -0.04 6.97 7.06 1xhsA6 HIS 52 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 1xhsA6 GLY 53 H 0.11 0.34 0.21 -0.55 8.43 8.53 1xhsA6 GLY 53 HA2 -0.02 -0.06 1.03 -0.51 4.01 4.45 1xhsA6 GLY 53 HA3 -0.42 0.20 0.38 -0.51 4.01 3.66 1xhsA6 GLU 54 H -0.22 0.49 0.14 -0.55 8.60 8.47 1xhsA6 GLU 54 HA -0.03 0.05 1.04 -0.75 4.29 4.59 1xhsA6 GLU 54 HB2 0.23 -0.03 -0.01 -0.04 2.09 2.23 1xhsA6 GLU 54 HB3 -0.18 0.06 -0.13 -0.04 1.99 1.70 1xhsA6 GLU 54 HG2 0.10 0.03 -0.11 -0.04 2.34 2.32 1xhsA6 GLU 54 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 1xhsA6 VAL 55 H -0.04 0.59 0.28 -0.55 8.24 8.51 1xhsA6 VAL 55 HA 0.19 0.17 1.01 -0.75 4.13 4.75 1xhsA6 VAL 55 HB -0.05 0.02 0.13 -0.04 2.12 2.18 1xhsA6 VAL 55 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 1xhsA6 VAL 55 HG23 0.56 -0.02 -0.07 -0.04 0.95 1.39 1xhsA6 TYR 56 H 0.28 0.64 0.40 -0.55 8.29 9.06 1xhsA6 TYR 56 HA -0.06 0.14 1.12 -0.75 4.56 5.00 1xhsA6 TYR 56 HB2 0.26 0.03 0.05 -0.04 3.06 3.36 1xhsA6 TYR 56 HB3 -0.21 0.01 -0.06 -0.04 2.98 2.68 1xhsA6 TYR 56 HD2 -0.10 0.05 -0.22 -0.04 7.15 6.83 1xhsA6 TYR 56 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.55 1xhsA6 ARG 57 H 0.06 0.58 0.37 -0.55 8.46 8.91 1xhsA6 ARG 57 HA 0.11 0.20 1.04 -0.75 4.34 4.94 1xhsA6 ARG 57 HB2 0.03 -0.01 -0.05 -0.04 1.90 1.83 1xhsA6 ARG 57 HB3 0.00 -0.03 0.19 -0.04 1.80 1.92 1xhsA6 ARG 57 HG2 0.06 0.18 -0.04 -0.04 1.67 1.83 1xhsA6 ARG 57 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.57 1xhsA6 ARG 57 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.07 1xhsA6 ARG 57 HD3 0.01 0.03 -0.47 -0.04 3.22 2.75 1xhsA6 ILE 58 H 0.12 0.73 0.28 -0.55 8.25 8.83 1xhsA6 ILE 58 HA 0.00 0.29 0.68 -0.75 4.18 4.39 1xhsA6 ILE 58 HB 0.12 -0.23 0.07 -0.04 1.89 1.81 1xhsA6 ILE 58 HG12 0.56 -0.07 -0.19 -0.04 1.49 1.75 1xhsA6 ILE 58 HG13 0.23 -0.05 -0.23 -0.04 1.21 1.13 1xhsA6 ILE 58 HG23 -0.13 -0.02 -0.26 -0.04 0.93 0.47 1xhsA6 ILE 58 HD13 0.23 0.04 -0.23 -0.04 0.88 0.88 1xhsA6 ASP 59 H 0.04 0.01 0.11 -0.55 8.40 8.01 1xhsA6 ASP 59 HA 0.02 0.14 0.51 -0.75 4.63 4.54 1xhsA6 ASP 59 HB2 -0.09 -0.34 0.11 -0.04 2.71 2.35 1xhsA6 ASP 59 HB3 -0.05 -0.03 0.19 -0.04 2.70 2.76 1xhsA6 ASN 60 H 0.02 0.12 0.24 -0.55 8.53 8.36 1xhsA6 ASN 60 HA 0.08 0.33 0.65 -0.75 4.76 5.07 1xhsA6 ASN 60 HB2 0.06 0.01 0.10 -0.04 2.88 3.01 1xhsA6 ASN 60 HB3 0.06 0.12 0.19 -0.04 2.79 3.11 1xhsA6 ASN 60 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1xhsA6 ASN 60 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1xhsA6 ALA 61 H -0.02 0.09 -0.02 -0.55 8.40 7.91 1xhsA6 ALA 61 HA -0.01 0.15 0.44 -0.75 4.34 4.16 1xhsA6 ALA 61 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 1xhsA6 THR 62 H -0.08 0.05 -0.26 -0.55 8.28 7.44 1xhsA6 THR 62 HA -0.01 0.03 0.42 -0.75 4.39 4.07 1xhsA6 THR 62 HB 0.08 0.24 -0.00 -0.04 4.32 4.59 1xhsA6 THR 62 HG23 0.28 0.00 -0.09 -0.04 1.22 1.37 1xhsA6 LEU 63 H 0.07 0.35 -0.68 -0.55 8.37 7.57 1xhsA6 LEU 63 HA 0.14 0.05 0.42 -0.75 4.35 4.20 1xhsA6 LEU 63 HB2 0.16 0.22 0.05 -0.04 1.64 2.02 1xhsA6 LEU 63 HB3 0.08 0.14 0.12 -0.04 1.64 1.95 1xhsA6 LEU 63 HG 0.31 0.02 -0.09 -0.04 1.64 1.84 1xhsA6 LEU 63 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1xhsA6 LEU 63 HD23 0.31 -0.01 -0.15 -0.04 0.89 1.00 1xhsA6 ALA 64 H 0.01 0.41 -0.08 -0.55 8.40 8.20 1xhsA6 ALA 64 HA -0.05 0.04 0.49 -0.75 4.34 4.06 1xhsA6 ALA 64 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1xhsA6 GLU 65 H 0.01 0.26 -0.58 -0.55 8.60 7.73 1xhsA6 GLU 65 HA -0.00 0.08 0.56 -0.75 4.29 4.17 1xhsA6 GLU 65 HB2 0.04 0.00 0.05 -0.04 2.09 2.13 1xhsA6 GLU 65 HB3 0.06 0.13 0.25 -0.04 1.99 2.39 1xhsA6 GLU 65 HG2 0.07 0.02 -0.17 -0.04 2.34 2.22 1xhsA6 GLU 65 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1xhsA6 LEU 66 H -0.00 0.67 0.02 -0.55 8.37 8.52 1xhsA6 LEU 66 HA -0.15 0.04 0.48 -0.75 4.35 3.96 1xhsA6 LEU 66 HB2 -0.10 0.02 0.14 -0.04 1.64 1.66 1xhsA6 LEU 66 HB3 -0.09 0.11 0.11 -0.04 1.64 1.73 1xhsA6 LEU 66 HG -0.50 -0.02 0.07 -0.04 1.64 1.14 1xhsA6 LEU 66 HD13 -0.65 0.00 -0.04 -0.04 0.93 0.20 1xhsA6 LEU 66 HD23 -0.34 -0.01 -0.13 -0.04 0.89 0.37 1xhsA6 ASP 67 H -0.08 0.57 -0.23 -0.55 8.40 8.10 1xhsA6 ASP 67 HA -0.35 0.01 0.43 -0.75 4.63 3.97 1xhsA6 ASP 67 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 1xhsA6 ASP 67 HB3 -0.08 0.09 0.19 -0.04 2.70 2.86 1xhsA6 ALA 68 H -0.08 0.56 -0.21 -0.55 8.40 8.12 1xhsA6 ALA 68 HA -0.08 -0.01 0.38 -0.75 4.34 3.87 1xhsA6 ALA 68 HB3 -0.04 0.04 0.15 -0.04 1.41 1.51 1xhsA6 LEU 69 H -0.10 0.29 -0.51 -0.55 8.37 7.51 1xhsA6 LEU 69 HA -0.05 0.07 0.58 -0.75 4.35 4.20 1xhsA6 LEU 69 HB2 -0.11 0.05 0.20 -0.04 1.64 1.74 1xhsA6 LEU 69 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 1xhsA6 LEU 69 HG -0.03 0.04 0.01 -0.04 1.64 1.61 1xhsA6 LEU 69 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1xhsA6 LEU 69 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1xhsA6 ARG 70 H -0.17 0.57 0.02 -0.55 8.46 8.33 1xhsA6 ARG 70 HA 0.00 0.10 0.43 -0.75 4.34 4.11 1xhsA6 ARG 70 HB2 -0.21 -0.03 0.09 -0.04 1.90 1.71 1xhsA6 ARG 70 HB3 -0.32 0.01 0.17 -0.04 1.80 1.61 1xhsA6 ARG 70 HG2 0.15 -0.04 -0.29 -0.04 1.67 1.44 1xhsA6 ARG 70 HG3 0.09 0.00 0.00 -0.04 1.67 1.73 1xhsA6 ARG 70 HD2 -0.21 -0.00 0.01 -0.04 3.22 2.97 1xhsA6 ARG 70 HD3 -0.42 -0.04 -0.04 -0.04 3.22 2.68 1xhsA6 THR 71 H -0.19 0.56 0.16 -0.55 8.28 8.26 1xhsA6 THR 71 HA -0.43 0.19 0.79 -0.75 4.39 4.19 1xhsA6 THR 71 HB -0.07 0.03 -0.05 -0.04 4.32 4.18 1xhsA6 THR 71 HG23 -0.11 0.06 -0.07 -0.04 1.22 1.06 1xhsA6 ARG 72 H -0.14 0.49 0.05 -0.55 8.46 8.30 1xhsA6 ARG 72 HA -0.09 0.02 0.41 -0.75 4.34 3.93 1xhsA6 ARG 72 HB2 -0.09 0.29 -0.09 -0.04 1.90 1.97 1xhsA6 ARG 72 HB3 -0.12 -0.07 -0.02 -0.04 1.80 1.54 1xhsA6 ARG 72 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.57 1xhsA6 ARG 72 HG3 -0.07 -0.04 -0.04 -0.04 1.67 1.47 1xhsA6 ARG 72 HD2 -0.06 -0.10 0.06 -0.04 3.22 3.08 1xhsA6 ARG 72 HD3 -0.06 0.25 0.12 -0.04 3.22 3.49 1xhsA6 GLY 73 H -0.13 0.29 0.34 -0.55 8.43 8.38 1xhsA6 GLY 73 HA2 -0.07 0.12 0.52 -0.51 4.01 4.07 1xhsA6 GLY 73 HA3 -0.08 0.00 0.36 -0.51 4.01 3.78 1xhsA6 GLY 74 H -0.12 0.12 -0.95 -0.55 8.43 6.92 1xhsA6 GLY 74 HA2 -0.08 0.03 0.22 -0.51 4.01 3.67 1xhsA6 GLY 74 HA3 -0.07 0.09 0.48 -0.51 4.01 4.01 1xhsA6 GLU 75 H -0.29 0.39 0.07 -0.55 8.60 8.23 1xhsA6 GLU 75 HA -0.26 0.09 0.49 -0.75 4.29 3.85 1xhsA6 GLU 75 HB2 -0.42 0.01 0.10 -0.04 2.09 1.75 1xhsA6 GLU 75 HB3 -1.05 0.02 0.12 -0.04 1.99 1.05 1xhsA6 GLU 75 HG2 -0.85 -0.03 -0.12 -0.04 2.34 1.30 1xhsA6 GLU 75 HG3 -0.35 -0.03 0.04 -0.04 2.34 1.96 1xhsA6 TYR 76 H -0.30 0.00 -0.11 -0.55 8.29 7.33 1xhsA6 TYR 76 HA -0.09 0.12 0.91 -0.75 4.56 4.75 1xhsA6 TYR 76 HB2 0.00 -0.10 -0.19 -0.04 3.06 2.73 1xhsA6 TYR 76 HB3 0.01 0.32 -0.17 -0.04 2.98 3.10 1xhsA6 TYR 76 HD2 -0.34 -0.18 -0.15 -0.04 7.15 6.44 1xhsA6 TYR 76 HE2 -0.90 0.10 -0.09 -0.04 6.85 5.93 1xhsA6 ALA 77 H 0.19 0.54 0.16 -0.55 8.40 8.74 1xhsA6 ALA 77 HA 0.10 0.13 0.84 -0.75 4.34 4.65 1xhsA6 ALA 77 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1xhsA6 ARG 78 H 0.09 0.17 0.12 -0.55 8.46 8.29 1xhsA6 ARG 78 HA -0.06 0.06 0.64 -0.75 4.34 4.22 1xhsA6 ARG 78 HB2 -0.22 0.03 -0.07 -0.04 1.90 1.60 1xhsA6 ARG 78 HB3 -0.07 -0.01 0.00 -0.04 1.80 1.68 1xhsA6 ARG 78 HG2 -0.04 0.01 0.11 -0.04 1.67 1.70 1xhsA6 ARG 78 HG3 0.02 0.00 0.08 -0.04 1.67 1.73 1xhsA6 ARG 78 HD2 -0.35 0.00 -0.01 -0.04 3.22 2.81 1xhsA6 ARG 78 HD3 -1.28 0.00 -0.07 -0.04 3.22 1.83 1xhsA6 GLN 79 H 0.05 0.70 0.39 -0.55 8.47 9.06 1xhsA6 GLN 79 HA 0.13 0.14 0.90 -0.75 4.36 4.78 1xhsA6 GLN 79 HB2 0.07 0.18 0.21 -0.04 2.15 2.57 1xhsA6 GLN 79 HB3 0.03 -0.07 -0.05 -0.04 2.02 1.89 1xhsA6 GLN 79 HG2 0.07 -0.02 0.06 -0.04 2.40 2.47 1xhsA6 GLN 79 HG3 0.09 0.02 -0.03 -0.04 2.39 2.43 1xhsA6 GLN 79 HE21 0.17 -0.01 -0.01 -0.04 6.97 7.08 1xhsA6 GLN 79 HE22 0.09 0.00 0.00 -0.04 7.69 7.74 1xhsA6 LEU 80 H 0.04 0.19 0.12 -0.55 8.37 8.17 1xhsA6 LEU 80 HA -0.31 0.26 1.08 -0.75 4.35 4.62 1xhsA6 LEU 80 HB2 -0.56 0.00 -0.08 -0.04 1.64 0.96 1xhsA6 LEU 80 HB3 -0.20 -0.02 0.12 -0.04 1.64 1.50 1xhsA6 LEU 80 HG -0.39 -0.02 -0.34 -0.04 1.64 0.86 1xhsA6 LEU 80 HD13 -1.45 0.07 -0.33 -0.04 0.93 -0.82 1xhsA6 LEU 80 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.31 1xhsA6 ILE 81 H -0.19 0.70 0.24 -0.55 8.25 8.46 1xhsA6 ILE 81 HA -0.08 0.16 0.89 -0.75 4.18 4.41 1xhsA6 ILE 81 HB -0.12 0.02 -0.08 -0.04 1.89 1.67 1xhsA6 ILE 81 HG12 -0.15 0.10 -0.02 -0.04 1.49 1.38 1xhsA6 ILE 81 HG13 -0.10 -0.09 -0.03 -0.04 1.21 0.95 1xhsA6 ILE 81 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.51 1xhsA6 ILE 81 HD13 -0.58 -0.01 -0.17 -0.04 0.88 0.09 1xhsA6 GLN 82 H -0.04 0.18 0.09 -0.55 8.47 8.15 1xhsA6 GLN 82 HA -0.09 0.06 0.64 -0.75 4.36 4.22 1xhsA6 GLN 82 HB2 -0.04 -0.00 0.16 -0.04 2.15 2.23 1xhsA6 GLN 82 HB3 -0.07 0.05 -0.03 -0.04 2.02 1.93 1xhsA6 GLN 82 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.30 1xhsA6 GLN 82 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.29 1xhsA6 GLN 82 HE21 -0.11 -0.03 -0.05 -0.04 6.97 6.75 1xhsA6 GLN 82 HE22 -0.08 0.02 -0.05 -0.04 7.69 7.54 1xhsA6 THR 83 H -0.06 0.36 0.14 -0.55 8.28 8.18 1xhsA6 THR 83 HA -0.21 0.22 0.78 -0.75 4.39 4.42 1xhsA6 THR 83 HB -0.26 0.02 0.04 -0.04 4.32 4.08 1xhsA6 THR 83 HG23 0.18 0.02 -0.08 -0.04 1.22 1.30 1xhsA6 PRO 84 HA -0.30 0.09 0.36 -0.51 4.44 4.08 1xhsA6 PRO 84 HB2 -1.06 0.06 -0.04 -0.04 2.28 1.20 1xhsA6 PRO 84 HB3 -0.43 0.03 0.10 -0.04 2.02 1.68 1xhsA6 PRO 84 HG2 -0.68 0.06 0.06 -0.04 2.03 1.43 1xhsA6 PRO 84 HG3 -0.40 0.05 0.06 -0.04 2.03 1.70 1xhsA6 PRO 84 HD2 -1.15 0.11 0.14 -0.04 3.68 2.73 1xhsA6 PRO 84 HD3 -0.85 0.18 0.20 -0.04 3.65 3.14 1xhsA6 TYR 85 H -0.29 0.03 -0.55 -0.55 8.29 6.93 1xhsA6 TYR 85 HA -0.08 0.19 0.61 -0.75 4.56 4.53 1xhsA6 TYR 85 HB2 -0.05 -0.01 -0.12 -0.04 3.06 2.84 1xhsA6 TYR 85 HB3 -0.05 0.01 0.02 -0.04 2.98 2.92 1xhsA6 TYR 85 HD2 -0.11 -0.01 -0.09 -0.04 7.15 6.90 1xhsA6 TYR 85 HE2 -0.08 0.01 -0.10 -0.04 6.85 6.64 1xhsA6 GLY 86 H -0.07 0.31 -0.42 -0.55 8.43 7.71 1xhsA6 GLY 86 HA2 -0.04 0.01 0.23 -0.51 4.01 3.70 1xhsA6 GLY 86 HA3 0.01 0.22 0.72 -0.51 4.01 4.44 1xhsA6 SER 87 H -0.08 0.13 0.09 -0.55 8.46 8.06 1xhsA6 SER 87 HA -0.14 0.10 0.70 -0.75 4.49 4.40 1xhsA6 SER 87 HB2 -0.31 0.03 -0.06 -0.04 3.95 3.57 1xhsA6 SER 87 HB3 -0.15 -0.02 0.07 -0.04 3.93 3.79 1xhsA6 ALA 88 H -0.11 0.52 0.39 -0.55 8.40 8.66 1xhsA6 ALA 88 HA -0.07 0.27 0.58 -0.75 4.34 4.37 1xhsA6 ALA 88 HB3 0.18 -0.03 -0.22 -0.04 1.41 1.30 1xhsA6 TRP 89 H 0.16 0.41 0.35 -0.55 7.97 8.34 1xhsA6 TRP 89 HA -0.09 0.25 0.86 -0.75 4.62 4.89 1xhsA6 TRP 89 HB2 -0.03 -0.04 0.22 -0.04 3.23 3.34 1xhsA6 TRP 89 HB3 -0.44 -0.02 -0.00 -0.04 3.23 2.73 1xhsA6 TRP 89 HD1 0.07 0.14 0.10 -0.04 7.22 7.50 1xhsA6 TRP 89 HE1 0.04 -0.04 0.02 -0.04 10.20 10.18 1xhsA6 TRP 89 HE3 -0.14 0.09 -0.33 -0.04 7.59 7.17 1xhsA6 TRP 89 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1xhsA6 TRP 89 HZ3 -0.03 0.04 -0.23 -0.04 7.13 6.87 1xhsA6 TRP 89 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.08 1xhsA6 MET 90 H 0.07 0.91 0.39 -0.55 8.47 9.30 1xhsA6 MET 90 HA 0.26 0.20 0.94 -0.75 4.52 5.17 1xhsA6 MET 90 HB2 -0.09 -0.01 -0.10 -0.04 2.15 1.92 1xhsA6 MET 90 HB3 -0.06 -0.04 0.07 -0.04 2.03 1.96 1xhsA6 MET 90 HG2 0.01 0.04 -0.35 -0.04 2.63 2.29 1xhsA6 MET 90 HG3 0.15 0.04 -0.11 -0.04 2.56 2.61 1xhsA6 MET 90 HE3 -0.48 -0.00 -0.26 -0.04 2.10 1.32 1xhsA6 TYR 91 H 0.38 0.23 0.07 -0.55 8.29 8.43 1xhsA6 TYR 91 HA 0.15 0.11 0.61 -0.75 4.56 4.68 1xhsA6 TYR 91 HB2 0.11 0.03 0.11 -0.04 3.06 3.27 1xhsA6 TYR 91 HB3 0.10 0.02 -0.16 -0.04 2.98 2.90 1xhsA6 TYR 91 HD2 0.09 0.05 -0.16 -0.04 7.15 7.09 1xhsA6 TYR 91 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 1xhsA6 VAL 92 H 0.17 0.61 0.37 -0.55 8.24 8.84 1xhsA6 VAL 92 HA 0.16 0.26 0.78 -0.75 4.13 4.57 1xhsA6 VAL 92 HB 0.14 0.05 0.22 -0.04 2.12 2.48 1xhsA6 VAL 92 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.91 1xhsA6 VAL 92 HG23 0.13 0.04 0.09 -0.04 0.95 1.16 1xhsA6 TYR 93 H 0.24 0.09 0.24 -0.55 8.29 8.31 1xhsA6 TYR 93 HA -0.17 0.02 0.48 -0.75 4.56 4.14 1xhsA6 TYR 93 HB2 -0.03 -0.12 0.15 -0.04 3.06 3.02 1xhsA6 TYR 93 HB3 0.03 -0.01 0.07 -0.04 2.98 3.02 1xhsA6 TYR 93 HD2 -0.17 0.06 -0.23 -0.04 7.15 6.77 1xhsA6 TYR 93 HE2 -0.12 0.03 -0.14 -0.04 6.85 6.58 1xhsA6 GLN 94 H 0.19 0.12 0.23 -0.55 8.47 8.47 1xhsA6 GLN 94 HA 0.13 0.16 0.78 -0.75 4.36 4.67 1xhsA6 GLN 94 HB2 0.12 -0.17 0.15 -0.04 2.15 2.21 1xhsA6 GLN 94 HB3 0.03 0.30 0.13 -0.04 2.02 2.44 1xhsA6 GLN 94 HG2 0.05 0.03 -0.03 -0.04 2.40 2.41 1xhsA6 GLN 94 HG3 0.05 -0.20 0.14 -0.04 2.39 2.34 1xhsA6 GLN 94 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1xhsA6 GLN 94 HE22 0.06 -0.03 0.02 -0.04 7.69 7.69 1xhsA6 ARG 95 H 0.04 0.03 0.12 -0.55 8.46 8.10 1xhsA6 ARG 95 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 1xhsA6 ARG 95 HB2 0.04 0.20 0.09 -0.04 1.90 2.19 1xhsA6 ARG 95 HB3 0.00 -0.04 0.15 -0.04 1.80 1.88 1xhsA6 ARG 95 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 1xhsA6 ARG 95 HG3 -0.08 0.18 -0.37 -0.04 1.67 1.35 1xhsA6 ARG 95 HD2 -0.16 -0.01 0.04 -0.04 3.22 3.05 1xhsA6 ARG 95 HD3 -0.11 -0.01 -0.02 -0.04 3.22 3.04 1xhsA6 PRO 96 HA 0.02 -0.05 0.51 -0.51 4.44 4.41 1xhsA6 PRO 96 HB2 0.02 0.07 0.17 -0.04 2.28 2.50 1xhsA6 PRO 96 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1xhsA6 PRO 96 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1xhsA6 PRO 96 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 1xhsA6 PRO 96 HD2 0.02 0.14 0.19 -0.04 3.68 4.00 1xhsA6 PRO 96 HD3 0.01 0.07 0.16 -0.04 3.65 3.86 1xhsA6 VAL 97 H -0.00 0.17 0.23 -0.55 8.24 8.09 1xhsA6 VAL 97 HA -0.09 0.20 0.58 -0.75 4.13 4.07 1xhsA6 VAL 97 HB -0.59 -0.11 0.00 -0.04 2.12 1.38 1xhsA6 VAL 97 HG13 0.11 0.12 -0.23 -0.04 0.97 0.93 1xhsA6 VAL 97 HG23 -0.11 -0.01 -0.09 -0.04 0.95 0.70 1xhsA6 ASP 98 H -0.04 0.01 -0.11 -0.55 8.40 7.71 1xhsA6 ASP 98 HA -0.04 0.00 0.43 -0.75 4.63 4.27 1xhsA6 ASP 98 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 1xhsA6 ASP 98 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 1xhsA6 GLY 99 H -0.04 0.14 0.31 -0.55 8.43 8.30 1xhsA6 GLY 99 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1xhsA6 GLY 99 HA3 -0.02 0.19 0.73 -0.51 4.01 4.41 1xhsA6 LEU 100 H -0.11 0.38 0.20 -0.55 8.37 8.29 1xhsA6 LEU 100 HA -0.03 0.14 0.62 -0.75 4.35 4.32 1xhsA6 LEU 100 HB2 -0.25 -0.03 -0.01 -0.04 1.64 1.30 1xhsA6 LEU 100 HB3 -0.07 -0.07 -0.05 -0.04 1.64 1.41 1xhsA6 LEU 100 HG -0.26 0.21 0.01 -0.04 1.64 1.55 1xhsA6 LEU 100 HD13 -0.83 -0.01 -0.08 -0.04 0.93 -0.04 1xhsA6 LEU 100 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.56 1xhsA6 LYS 101 H 0.06 0.51 0.28 -0.55 8.42 8.71 1xhsA6 LYS 101 HA 0.05 0.10 0.77 -0.75 4.32 4.49 1xhsA6 LYS 101 HB2 0.03 -0.04 0.28 -0.04 1.87 2.10 1xhsA6 LYS 101 HB3 0.02 0.02 0.10 -0.04 1.79 1.88 1xhsA6 LYS 101 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 1xhsA6 LYS 101 HG3 0.03 0.06 0.20 -0.04 1.46 1.71 1xhsA6 LYS 101 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 1xhsA6 LYS 101 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1xhsA6 LYS 101 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1xhsA6 LYS 101 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1xhsA6 LEU 102 H 0.08 0.19 0.21 -0.55 8.37 8.32 1xhsA6 LEU 102 HA 0.11 0.14 0.49 -0.75 4.35 4.33 1xhsA6 LEU 102 HB2 0.15 0.06 0.06 -0.04 1.64 1.87 1xhsA6 LEU 102 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 1xhsA6 LEU 102 HG -0.02 -0.14 -0.24 -0.04 1.64 1.20 1xhsA6 LEU 102 HD13 -0.18 0.05 -0.14 -0.04 0.93 0.62 1xhsA6 LEU 102 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1xhsA6 ILE 103 H -0.03 0.94 0.33 -0.55 8.25 8.94 1xhsA6 ILE 103 HA 0.01 0.17 0.91 -0.75 4.18 4.51 1xhsA6 ILE 103 HB 0.05 -0.01 0.20 -0.04 1.89 2.08 1xhsA6 ILE 103 HG12 -0.00 0.05 -0.09 -0.04 1.49 1.41 1xhsA6 ILE 103 HG13 0.05 0.16 -0.31 -0.04 1.21 1.07 1xhsA6 ILE 103 HG23 0.04 0.01 0.08 -0.04 0.93 1.03 1xhsA6 ILE 103 HD13 0.04 0.02 -0.08 -0.04 0.88 0.81 1xhsA6 GLU 104 H -0.00 0.30 0.02 -0.55 8.60 8.38 1xhsA6 GLU 104 HA -0.03 0.10 0.56 -0.75 4.29 4.17 1xhsA6 GLU 104 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1xhsA6 GLU 104 HB3 -0.01 0.15 0.18 -0.04 1.99 2.28 1xhsA6 GLU 104 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1xhsA6 GLU 104 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.25 1xhsA6 SER 105 H 0.02 0.00 -0.35 -0.55 8.46 7.58 1xhsA6 SER 105 HA 0.05 0.15 0.48 -0.75 4.49 4.41 1xhsA6 SER 105 HB2 0.05 -0.10 0.03 -0.04 3.95 3.89 1xhsA6 SER 105 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 1xhsA6 GLY 106 H 0.05 0.27 -0.40 -0.55 8.43 7.80 1xhsA6 GLY 106 HA2 0.06 0.00 0.18 -0.51 4.01 3.75 1xhsA6 GLY 106 HA3 0.07 0.29 0.14 -0.51 4.01 4.00 1xhsA6 ASP 107 H 0.13 0.07 -0.17 -0.55 8.40 7.87 1xhsA6 ASP 107 HA 0.23 0.21 0.94 -0.75 4.63 5.26 1xhsA6 ASP 107 HB2 0.08 0.25 -0.17 -0.04 2.71 2.82 1xhsA6 ASP 107 HB3 0.04 -0.12 0.00 -0.04 2.70 2.58 1xhsA6 TRP 108 H 0.32 0.24 0.14 -0.55 7.97 8.13 1xhsA6 TRP 108 HA 0.06 0.15 0.32 -0.75 4.62 4.40 1xhsA6 TRP 108 HB2 0.09 0.06 0.07 -0.04 3.23 3.41 1xhsA6 TRP 108 HB3 0.04 -0.01 0.10 -0.04 3.23 3.33 1xhsA6 TRP 108 HD1 0.01 0.01 -0.13 -0.04 7.22 7.07 1xhsA6 TRP 108 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 1xhsA6 TRP 108 HE3 0.09 -0.01 0.00 -0.04 7.59 7.63 1xhsA6 TRP 108 HZ2 -0.01 0.25 0.02 -0.04 7.44 7.65 1xhsA6 TRP 108 HZ3 0.09 0.07 0.22 -0.04 7.13 7.47 1xhsA6 TRP 108 HH2 0.05 -0.19 -0.11 -0.04 7.19 6.91 1xhsA6 LEU 109 H 0.08 0.05 -0.19 -0.55 8.37 7.76 1xhsA6 LEU 109 HA -0.24 0.26 0.71 -0.75 4.35 4.33 1xhsA6 LEU 109 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1xhsA6 LEU 109 HB3 -0.04 0.06 0.12 -0.04 1.64 1.74 1xhsA6 LEU 109 HG 0.21 -0.16 -0.22 -0.04 1.64 1.43 1xhsA6 LEU 109 HD13 0.11 0.02 -0.02 -0.04 0.93 1.00 1xhsA6 LEU 109 HD23 -0.06 0.05 -0.08 -0.04 0.89 0.75 1xhsA6 ASP 110 H -0.03 0.13 -0.38 -0.55 8.40 7.57 1xhsA6 ASP 110 HA -0.04 0.20 0.57 -0.75 4.63 4.61 1xhsA6 ASP 110 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.67 1xhsA6 ASP 110 HB3 0.00 -0.04 0.11 -0.04 2.70 2.74 1xhsA6 ARG 111 H -0.05 0.16 -0.01 -0.55 8.46 8.00 1xhsA6 ARG 111 HA -0.04 0.20 0.48 -0.75 4.34 4.22 1xhsA6 ARG 111 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 1xhsA6 ARG 111 HB3 -0.03 0.10 0.15 -0.04 1.80 1.98 1xhsA6 ARG 111 HG2 -0.01 0.09 -0.02 -0.04 1.67 1.69 1xhsA6 ARG 111 HG3 -0.01 -0.13 0.00 -0.04 1.67 1.49 1xhsA6 ARG 111 HD2 0.00 -0.06 0.08 -0.04 3.22 3.20 1xhsA6 ARG 111 HD3 0.00 -0.14 0.19 -0.04 3.22 3.23 1xhsA6 ASP 112 H -0.13 -0.03 -0.85 -0.55 8.40 6.84 1xhsA6 ASP 112 HA -0.19 0.11 0.43 -0.75 4.63 4.23 1xhsA6 ASP 112 HB2 -0.35 0.11 0.08 -0.04 2.71 2.51 1xhsA6 ASP 112 HB3 -0.17 0.01 -0.03 -0.04 2.70 2.47 1xhsA6 LYS 113 H -0.08 0.15 -0.24 -0.55 8.42 7.69 1xhsA6 LYS 113 HA -0.05 0.05 0.11 -0.75 4.32 3.69 1xhsA6 LYS 113 HB2 -0.05 0.32 -0.12 -0.04 1.87 1.98 1xhsA6 LYS 113 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1xhsA6 LYS 113 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1xhsA6 LYS 113 HG3 -0.05 -0.03 -0.58 -0.04 1.46 0.76 1xhsA6 LYS 113 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.55 1xhsA6 LYS 113 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1xhsA6 LYS 113 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 1xhsA6 LYS 113 HE3 -0.04 0.11 -0.03 -0.04 2.99 2.99