============================================================================= 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 1.954 -3.199 0.685 -99.200 -91.000 TYR 6 0.840 -3.883 1.234 0.997 -99.200 -91.000 HIS 11 0.900 -7.170 -5.473 -9.670 -99.200 -91.000 HIS 17 0.900 -2.698 6.040 -17.263 -99.200 -91.000 TRP 18 1.040 -5.001 -0.397 -11.643 -99.200 -91.000 TRP6 18 1.020 -3.864 0.933 -10.061 -99.200 -91.000 PHE 28 1.000 7.195 -7.099 1.189 -99.200 -91.000 TYR 33 0.840 4.427 -0.243 7.523 -99.200 -91.000 TYR 36 0.840 -6.224 3.261 11.098 -99.200 -91.000 HIS 40 0.900 -15.193 4.185 -2.358 -99.200 -91.000 TYR 41 0.840 -11.071 5.126 0.248 -99.200 -91.000 HIS 52 0.900 -0.539 -11.477 6.201 -99.200 -91.000 TYR 56 0.840 -1.979 -5.716 -8.344 -99.200 -91.000 TYR 76 0.840 -6.093 9.082 1.110 -99.200 -91.000 TYR 85 0.840 8.887 -9.776 -5.807 -99.200 -91.000 TRP 89 1.040 5.223 5.563 -5.167 -99.200 -91.000 TRP6 89 1.020 6.327 7.389 -4.160 -99.200 -91.000 TYR 91 0.840 -1.343 6.803 -2.310 -99.200 -91.000 TYR 93 0.840 -8.362 8.333 6.163 -99.200 -91.000 TRP 108 1.040 -6.909 -8.481 2.730 -99.200 -91.000 TRP6 108 1.020 -5.149 -6.965 3.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhsA4 MET 1 HA 0.11 -0.10 0.24 -0.75 4.52 4.01 1xhsA4 MET 1 HB2 0.05 -0.22 0.03 -0.04 2.15 1.96 1xhsA4 MET 1 HB3 0.00 0.11 -0.25 -0.04 2.03 1.84 1xhsA4 MET 1 HG2 0.08 -0.06 -0.01 -0.04 2.63 2.61 1xhsA4 MET 1 HG3 0.26 0.07 -0.22 -0.04 2.56 2.63 1xhsA4 MET 1 HE3 0.14 -0.02 0.07 -0.04 2.10 2.25 1xhsA4 ARG 2 H 0.17 0.12 0.17 -0.55 8.46 8.36 1xhsA4 ARG 2 HA 0.07 0.31 1.17 -0.75 4.34 5.13 1xhsA4 ARG 2 HB2 0.02 0.24 0.19 -0.04 1.90 2.31 1xhsA4 ARG 2 HB3 0.06 -0.00 -0.08 -0.04 1.80 1.74 1xhsA4 ARG 2 HG2 0.02 0.05 -0.10 -0.04 1.67 1.61 1xhsA4 ARG 2 HG3 0.04 -0.13 -0.13 -0.04 1.67 1.41 1xhsA4 ARG 2 HD2 -0.02 0.27 -0.16 -0.04 3.22 3.26 1xhsA4 ARG 2 HD3 0.01 0.16 -0.03 -0.04 3.22 3.32 1xhsA4 ILE 3 H 0.15 0.79 0.38 -0.55 8.25 9.02 1xhsA4 ILE 3 HA 0.34 -0.03 1.07 -0.75 4.18 4.80 1xhsA4 ILE 3 HB 0.26 -0.01 -0.16 -0.04 1.89 1.93 1xhsA4 ILE 3 HG12 0.34 0.09 -0.17 -0.04 1.49 1.70 1xhsA4 ILE 3 HG13 0.38 0.07 0.14 -0.04 1.21 1.76 1xhsA4 ILE 3 HG23 0.19 0.01 -0.13 -0.04 0.93 0.95 1xhsA4 ILE 3 HD13 0.46 -0.02 -0.08 -0.04 0.88 1.20 1xhsA4 PHE 4 H 0.40 0.61 0.19 -0.55 8.34 8.99 1xhsA4 PHE 4 HA 0.21 0.13 0.90 -0.75 4.62 5.11 1xhsA4 PHE 4 HB2 0.14 -0.04 -0.22 -0.04 3.15 2.99 1xhsA4 PHE 4 HB3 0.18 0.03 -0.07 -0.04 3.06 3.16 1xhsA4 PHE 4 HD2 0.23 -0.05 -0.25 -0.04 7.28 7.16 1xhsA4 PHE 4 HE2 0.14 0.09 -0.11 -0.04 7.38 7.46 1xhsA4 PHE 4 HZ 0.01 -0.00 0.07 -0.04 7.32 7.36 1xhsA4 VAL 5 H -0.23 0.72 0.26 -0.55 8.24 8.44 1xhsA4 VAL 5 HA -0.19 0.13 0.76 -0.75 4.13 4.07 1xhsA4 VAL 5 HB -0.07 -0.05 0.21 -0.04 2.12 2.17 1xhsA4 VAL 5 HG13 -0.27 -0.08 -0.21 -0.04 0.97 0.37 1xhsA4 VAL 5 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 1xhsA4 TYR 6 H -0.73 0.25 0.06 -0.55 8.29 7.32 1xhsA4 TYR 6 HA 0.11 0.16 0.75 -0.75 4.56 4.84 1xhsA4 TYR 6 HB2 0.24 -0.02 0.11 -0.04 3.06 3.34 1xhsA4 TYR 6 HB3 0.35 0.04 -0.13 -0.04 2.98 3.20 1xhsA4 TYR 6 HD2 0.19 0.03 -0.07 -0.04 7.15 7.26 1xhsA4 TYR 6 HE2 0.16 0.19 -0.05 -0.04 6.85 7.10 1xhsA4 GLY 7 H -0.67 0.07 -0.43 -0.55 8.43 6.85 1xhsA4 GLY 7 HA2 -2.46 -0.08 0.24 -0.51 4.01 1.20 1xhsA4 GLY 7 HA3 -0.57 0.22 0.66 -0.51 4.01 3.80 1xhsA4 SER 8 H -2.48 0.09 0.04 -0.55 8.46 5.57 1xhsA4 SER 8 HA -0.48 0.00 0.40 -0.75 4.49 3.65 1xhsA4 SER 8 HB2 -0.21 -0.01 0.05 -0.04 3.95 3.74 1xhsA4 SER 8 HB3 -0.32 0.04 0.00 -0.04 3.93 3.61 1xhsA4 LEU 9 H -0.08 0.15 0.04 -0.55 8.37 7.94 1xhsA4 LEU 9 HA -0.01 0.09 0.29 -0.75 4.35 3.96 1xhsA4 LEU 9 HB2 0.28 0.06 0.10 -0.04 1.64 2.05 1xhsA4 LEU 9 HB3 0.14 -0.04 0.06 -0.04 1.64 1.77 1xhsA4 LEU 9 HG 0.14 0.08 -0.21 -0.04 1.64 1.61 1xhsA4 LEU 9 HD13 0.14 0.01 -0.03 -0.04 0.93 1.02 1xhsA4 LEU 9 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1xhsA4 ARG 10 H -0.12 0.06 -1.24 -0.55 8.46 6.60 1xhsA4 ARG 10 HA -0.11 0.06 0.37 -0.75 4.34 3.90 1xhsA4 ARG 10 HB2 -0.17 0.05 -0.02 -0.04 1.90 1.73 1xhsA4 ARG 10 HB3 -0.17 0.03 -0.04 -0.04 1.80 1.59 1xhsA4 ARG 10 HG2 -0.08 0.03 -0.02 -0.04 1.67 1.56 1xhsA4 ARG 10 HG3 -0.09 -0.16 -0.08 -0.04 1.67 1.30 1xhsA4 ARG 10 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.07 1xhsA4 ARG 10 HD3 -0.12 0.03 -0.02 -0.04 3.22 3.07 1xhsA4 HIS 11 H -0.14 0.20 -0.22 -0.55 8.41 7.71 1xhsA4 HIS 11 HA -0.31 -0.04 0.30 -0.75 4.63 3.83 1xhsA4 HIS 11 HB2 -0.21 -0.02 -0.14 -0.04 3.26 2.85 1xhsA4 HIS 11 HB3 -0.27 -0.03 -0.18 -0.04 3.20 2.68 1xhsA4 HIS 11 HD2 0.08 -0.11 -0.16 -0.04 6.97 6.74 1xhsA4 HIS 11 HE1 0.10 -0.06 -0.02 -0.04 7.75 7.73 1xhsA4 LYS 12 H -0.32 0.09 0.05 -0.55 8.42 7.68 1xhsA4 LYS 12 HA -0.26 0.10 0.58 -0.75 4.32 3.98 1xhsA4 LYS 12 HB2 -0.19 0.04 0.06 -0.04 1.87 1.74 1xhsA4 LYS 12 HB3 -0.31 -0.02 0.10 -0.04 1.79 1.51 1xhsA4 LYS 12 HG2 -0.13 0.01 -0.07 -0.04 1.46 1.24 1xhsA4 LYS 12 HG3 -0.24 -0.02 -0.43 -0.04 1.46 0.74 1xhsA4 LYS 12 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.51 1xhsA4 LYS 12 HD3 -0.17 -0.07 0.07 -0.04 1.68 1.47 1xhsA4 LYS 12 HE2 -0.14 0.00 -0.01 -0.04 2.99 2.79 1xhsA4 LYS 12 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 1xhsA4 GLN 13 H -0.21 0.18 0.17 -0.55 8.47 8.07 1xhsA4 GLN 13 HA -0.42 0.04 0.49 -0.75 4.36 3.71 1xhsA4 GLN 13 HB2 -0.04 -0.02 0.19 -0.04 2.15 2.24 1xhsA4 GLN 13 HB3 0.06 0.01 -0.04 -0.04 2.02 2.02 1xhsA4 GLN 13 HG2 0.12 -0.05 0.04 -0.04 2.40 2.48 1xhsA4 GLN 13 HG3 0.27 0.00 0.01 -0.04 2.39 2.63 1xhsA4 GLN 13 HE21 -0.07 -0.11 0.13 -0.04 6.97 6.89 1xhsA4 GLN 13 HE22 -0.14 0.07 0.11 -0.04 7.69 7.70 1xhsA4 GLY 14 H -0.52 0.24 0.16 -0.55 8.43 7.76 1xhsA4 GLY 14 HA2 -0.10 0.11 0.68 -0.51 4.01 4.19 1xhsA4 GLY 14 HA3 -0.09 0.03 0.38 -0.51 4.01 3.82 1xhsA4 ASN 15 H 0.00 0.46 -0.05 -0.55 8.53 8.40 1xhsA4 ASN 15 HA 0.05 0.10 0.31 -0.75 4.76 4.46 1xhsA4 ASN 15 HB2 0.09 0.09 -0.40 -0.04 2.88 2.62 1xhsA4 ASN 15 HB3 0.15 -0.17 0.18 -0.04 2.79 2.90 1xhsA4 ASN 15 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 1xhsA4 ASN 15 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 1xhsA4 SER 16 H 0.08 0.22 0.14 -0.55 8.46 8.35 1xhsA4 SER 16 HA 0.12 0.09 0.47 -0.75 4.49 4.41 1xhsA4 SER 16 HB2 0.06 0.04 0.05 -0.04 3.95 4.07 1xhsA4 SER 16 HB3 0.07 0.05 0.10 -0.04 3.93 4.11 1xhsA4 HIS 17 H 0.20 0.04 -0.35 -0.55 8.41 7.75 1xhsA4 HIS 17 HA 0.05 0.08 0.30 -0.75 4.63 4.30 1xhsA4 HIS 17 HB2 0.06 -0.05 0.06 -0.04 3.26 3.29 1xhsA4 HIS 17 HB3 0.11 0.21 -0.04 -0.04 3.20 3.44 1xhsA4 HIS 17 HD2 0.02 0.06 0.07 -0.04 6.97 7.07 1xhsA4 HIS 17 HE1 0.03 -0.00 -0.37 -0.04 7.75 7.36 1xhsA4 TRP 18 H 0.30 0.33 -0.83 -0.55 7.97 7.22 1xhsA4 TRP 18 HA -0.08 0.10 0.62 -0.75 4.62 4.51 1xhsA4 TRP 18 HB2 -0.04 0.07 0.01 -0.04 3.23 3.23 1xhsA4 TRP 18 HB3 -0.00 -0.02 0.06 -0.04 3.23 3.23 1xhsA4 TRP 18 HD1 0.01 0.00 -0.23 -0.04 7.22 6.96 1xhsA4 TRP 18 HE1 -0.33 0.03 -0.19 -0.04 10.20 9.67 1xhsA4 TRP 18 HE3 -0.09 0.02 -0.06 -0.04 7.59 7.42 1xhsA4 TRP 18 HZ2 -0.30 -0.01 -0.14 -0.04 7.44 6.95 1xhsA4 TRP 18 HZ3 -0.06 0.00 -0.12 -0.04 7.13 6.91 1xhsA4 TRP 18 HH2 -0.06 -0.01 -0.11 -0.04 7.19 6.97 1xhsA4 MET 19 H 0.31 0.18 0.02 -0.55 8.47 8.43 1xhsA4 MET 19 HA 0.15 0.10 0.24 -0.75 4.52 4.26 1xhsA4 MET 19 HB2 0.17 0.05 0.11 -0.04 2.15 2.45 1xhsA4 MET 19 HB3 0.29 0.01 0.10 -0.04 2.03 2.39 1xhsA4 MET 19 HG2 0.15 -0.06 0.11 -0.04 2.63 2.79 1xhsA4 MET 19 HG3 0.10 0.05 -0.13 -0.04 2.56 2.54 1xhsA4 MET 19 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 1xhsA4 THR 20 H 0.08 0.44 -0.37 -0.55 8.28 7.88 1xhsA4 THR 20 HA 0.03 0.11 0.49 -0.75 4.39 4.28 1xhsA4 THR 20 HB 0.06 0.06 0.09 -0.04 4.32 4.49 1xhsA4 THR 20 HG23 0.03 -0.01 0.08 -0.04 1.22 1.28 1xhsA4 ASN 21 H -0.02 0.40 -0.51 -0.55 8.53 7.85 1xhsA4 ASN 21 HA -0.04 0.01 0.31 -0.75 4.76 4.29 1xhsA4 ASN 21 HB2 -0.07 -0.05 0.08 -0.04 2.88 2.80 1xhsA4 ASN 21 HB3 -0.02 0.25 0.27 -0.04 2.79 3.25 1xhsA4 ASN 21 HD21 0.01 0.13 -0.49 -0.04 7.03 6.64 1xhsA4 ASN 21 HD22 -0.07 0.52 -0.08 -0.04 7.74 8.07 1xhsA4 ALA 22 H -0.12 0.08 -0.02 -0.55 8.40 7.79 1xhsA4 ALA 22 HA -0.30 0.12 0.50 -0.75 4.34 3.91 1xhsA4 ALA 22 HB3 -0.23 0.03 -0.00 -0.04 1.41 1.17 1xhsA4 GLN 23 H -0.10 0.80 0.49 -0.55 8.47 9.12 1xhsA4 GLN 23 HA -0.07 0.11 0.94 -0.75 4.36 4.58 1xhsA4 GLN 23 HB2 -0.07 0.09 0.05 -0.04 2.15 2.18 1xhsA4 GLN 23 HB3 -0.09 -0.02 0.25 -0.04 2.02 2.12 1xhsA4 GLN 23 HG2 -0.13 0.01 -0.38 -0.04 2.40 1.86 1xhsA4 GLN 23 HG3 -0.08 -0.02 -0.01 -0.04 2.39 2.24 1xhsA4 GLN 23 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.86 1xhsA4 GLN 23 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.55 1xhsA4 LEU 24 H -0.17 0.20 0.11 -0.55 8.37 7.97 1xhsA4 LEU 24 HA -1.00 0.05 0.70 -0.75 4.35 3.34 1xhsA4 LEU 24 HB2 -0.49 0.02 0.07 -0.04 1.64 1.21 1xhsA4 LEU 24 HB3 -0.23 0.02 0.18 -0.04 1.64 1.56 1xhsA4 LEU 24 HG -0.27 0.02 -0.26 -0.04 1.64 1.09 1xhsA4 LEU 24 HD13 -0.60 0.02 -0.08 -0.04 0.93 0.23 1xhsA4 LEU 24 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1xhsA4 LEU 25 H -0.36 0.34 0.42 -0.55 8.37 8.23 1xhsA4 LEU 25 HA -0.29 0.06 0.50 -0.75 4.35 3.87 1xhsA4 LEU 25 HB2 -0.16 0.09 -0.04 -0.04 1.64 1.49 1xhsA4 LEU 25 HB3 -0.38 -0.04 -0.04 -0.04 1.64 1.14 1xhsA4 LEU 25 HG -0.13 0.01 -0.06 -0.04 1.64 1.42 1xhsA4 LEU 25 HD13 0.00 0.00 -0.19 -0.04 0.93 0.70 1xhsA4 LEU 25 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 1xhsA4 GLY 26 H -0.25 0.34 0.10 -0.55 8.43 8.08 1xhsA4 GLY 26 HA2 -0.12 -0.03 0.23 -0.51 4.01 3.58 1xhsA4 GLY 26 HA3 -0.15 0.23 0.76 -0.51 4.01 4.34 1xhsA4 ASP 27 H 0.04 0.12 0.15 -0.55 8.40 8.17 1xhsA4 ASP 27 HA 0.14 0.01 0.94 -0.75 4.63 4.96 1xhsA4 ASP 27 HB2 0.17 0.10 -0.09 -0.04 2.71 2.85 1xhsA4 ASP 27 HB3 0.13 -0.06 0.04 -0.04 2.70 2.76 1xhsA4 PHE 28 H 0.28 0.93 0.28 -0.55 8.34 9.27 1xhsA4 PHE 28 HA 0.14 0.06 0.78 -0.75 4.62 4.84 1xhsA4 PHE 28 HB2 0.21 0.07 -0.21 -0.04 3.15 3.19 1xhsA4 PHE 28 HB3 0.28 -0.04 -0.05 -0.04 3.06 3.21 1xhsA4 PHE 28 HD2 0.16 -0.03 -0.05 -0.04 7.28 7.32 1xhsA4 PHE 28 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.19 1xhsA4 PHE 28 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 1xhsA4 SER 29 H -0.03 0.12 0.11 -0.55 8.46 8.11 1xhsA4 SER 29 HA -0.16 0.41 0.91 -0.75 4.49 4.90 1xhsA4 SER 29 HB2 -0.24 -0.03 0.01 -0.04 3.95 3.66 1xhsA4 SER 29 HB3 -0.51 0.03 -0.27 -0.04 3.93 3.15 1xhsA4 ILE 30 H -0.21 0.49 0.32 -0.55 8.25 8.31 1xhsA4 ILE 30 HA -0.29 0.18 0.95 -0.75 4.18 4.27 1xhsA4 ILE 30 HB -0.06 0.07 -0.01 -0.04 1.89 1.85 1xhsA4 ILE 30 HG12 -0.29 0.10 0.15 -0.04 1.49 1.41 1xhsA4 ILE 30 HG13 -0.19 -0.10 -0.01 -0.04 1.21 0.87 1xhsA4 ILE 30 HG23 -0.59 0.01 -0.17 -0.04 0.93 0.14 1xhsA4 ILE 30 HD13 -1.08 0.00 -0.11 -0.04 0.88 -0.35 1xhsA4 ASP 31 H 0.01 0.17 0.18 -0.55 8.40 8.21 1xhsA4 ASP 31 HA -0.00 0.22 0.91 -0.75 4.63 5.00 1xhsA4 ASP 31 HB2 -0.03 -0.00 0.01 -0.04 2.71 2.65 1xhsA4 ASP 31 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1xhsA4 ASN 32 H -0.03 0.32 0.35 -0.55 8.53 8.62 1xhsA4 ASN 32 HA -0.12 0.00 0.38 -0.75 4.76 4.27 1xhsA4 ASN 32 HB2 -0.31 0.27 0.38 -0.04 2.88 3.18 1xhsA4 ASN 32 HB3 -0.27 -0.01 0.36 -0.04 2.79 2.83 1xhsA4 ASN 32 HD21 -0.08 0.10 -0.40 -0.04 7.03 6.62 1xhsA4 ASN 32 HD22 -0.05 -0.02 -0.06 -0.04 7.74 7.56 1xhsA4 TYR 33 H 0.06 0.64 0.05 -0.55 8.29 8.49 1xhsA4 TYR 33 HA 0.01 0.20 0.86 -0.75 4.56 4.88 1xhsA4 TYR 33 HB2 0.01 -0.08 -0.13 -0.04 3.06 2.81 1xhsA4 TYR 33 HB3 0.04 0.04 -0.11 -0.04 2.98 2.91 1xhsA4 TYR 33 HD2 -0.03 -0.04 -0.58 -0.04 7.15 6.45 1xhsA4 TYR 33 HE2 -0.06 -0.02 -0.10 -0.04 6.85 6.63 1xhsA4 GLN 34 H 0.11 0.67 0.14 -0.55 8.47 8.84 1xhsA4 GLN 34 HA 0.03 0.21 0.79 -0.75 4.36 4.63 1xhsA4 GLN 34 HB2 -0.08 0.03 -0.11 -0.04 2.15 1.96 1xhsA4 GLN 34 HB3 -0.15 0.01 -0.12 -0.04 2.02 1.73 1xhsA4 GLN 34 HG2 -0.03 0.22 -0.19 -0.04 2.40 2.37 1xhsA4 GLN 34 HG3 -0.01 -0.23 -0.53 -0.04 2.39 1.58 1xhsA4 GLN 34 HE21 -0.12 0.02 -0.15 -0.04 6.97 6.68 1xhsA4 GLN 34 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.58 1xhsA4 LEU 35 H -0.03 0.44 0.19 -0.55 8.37 8.42 1xhsA4 LEU 35 HA 0.12 0.24 1.03 -0.75 4.35 4.98 1xhsA4 LEU 35 HB2 0.26 -0.02 -0.14 -0.04 1.64 1.70 1xhsA4 LEU 35 HB3 0.18 -0.05 0.09 -0.04 1.64 1.82 1xhsA4 LEU 35 HG 0.26 0.08 -0.17 -0.04 1.64 1.77 1xhsA4 LEU 35 HD13 0.37 0.03 -0.13 -0.04 0.93 1.16 1xhsA4 LEU 35 HD23 0.57 -0.00 -0.14 -0.04 0.89 1.27 1xhsA4 TYR 36 H 0.29 0.88 0.44 -0.55 8.29 9.35 1xhsA4 TYR 36 HA 0.11 0.25 1.04 -0.75 4.56 5.21 1xhsA4 TYR 36 HB2 0.14 0.01 0.09 -0.04 3.06 3.26 1xhsA4 TYR 36 HB3 0.10 -0.02 -0.05 -0.04 2.98 2.97 1xhsA4 TYR 36 HD2 0.14 0.16 -0.11 -0.04 7.15 7.29 1xhsA4 TYR 36 HE2 0.10 -0.01 -0.16 -0.04 6.85 6.74 1xhsA4 SER 37 H 0.18 0.68 0.31 -0.55 8.46 9.08 1xhsA4 SER 37 HA 0.11 0.14 1.01 -0.75 4.49 5.00 1xhsA4 SER 37 HB2 0.08 -0.03 0.26 -0.04 3.95 4.22 1xhsA4 SER 37 HB3 0.06 -0.02 0.07 -0.04 3.93 4.01 1xhsA4 LEU 38 H -0.00 0.47 0.13 -0.55 8.37 8.43 1xhsA4 LEU 38 HA -0.02 0.21 0.93 -0.75 4.35 4.71 1xhsA4 LEU 38 HB2 -0.16 -0.00 0.18 -0.04 1.64 1.61 1xhsA4 LEU 38 HB3 -0.10 0.02 -0.05 -0.04 1.64 1.47 1xhsA4 LEU 38 HG -0.30 0.14 -0.01 -0.04 1.64 1.43 1xhsA4 LEU 38 HD13 -0.44 0.00 -0.06 -0.04 0.93 0.39 1xhsA4 LEU 38 HD23 -0.08 -0.02 -0.24 -0.04 0.89 0.51 1xhsA4 GLY 39 H -0.04 0.07 -0.20 -0.55 8.43 7.71 1xhsA4 GLY 39 HA2 -0.05 0.02 0.28 -0.51 4.01 3.76 1xhsA4 GLY 39 HA3 -0.08 0.19 0.61 -0.51 4.01 4.22 1xhsA4 HIS 40 H -0.16 0.36 0.05 -0.55 8.41 8.12 1xhsA4 HIS 40 HA -0.13 0.05 0.38 -0.75 4.63 4.17 1xhsA4 HIS 40 HB2 -0.26 0.01 0.13 -0.04 3.26 3.10 1xhsA4 HIS 40 HB3 -0.81 0.03 0.00 -0.04 3.20 2.38 1xhsA4 HIS 40 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 1xhsA4 HIS 40 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1xhsA4 TYR 41 H -0.34 0.12 -0.32 -0.55 8.29 7.20 1xhsA4 TYR 41 HA -0.04 0.11 0.38 -0.75 4.56 4.26 1xhsA4 TYR 41 HB2 -0.05 0.10 0.10 -0.04 3.06 3.17 1xhsA4 TYR 41 HB3 -0.01 0.09 0.04 -0.04 2.98 3.06 1xhsA4 TYR 41 HD2 0.02 0.17 -0.28 -0.04 7.15 7.02 1xhsA4 TYR 41 HE2 -0.25 0.01 -0.08 -0.04 6.85 6.49 1xhsA4 PRO 42 HA 0.17 0.12 0.87 -0.51 4.44 5.09 1xhsA4 PRO 42 HB2 0.34 0.12 0.12 -0.04 2.28 2.83 1xhsA4 PRO 42 HB3 0.16 -0.00 0.19 -0.04 2.02 2.33 1xhsA4 PRO 42 HG2 -0.15 0.05 -0.09 -0.04 2.03 1.80 1xhsA4 PRO 42 HG3 -0.09 -0.05 0.02 -0.04 2.03 1.88 1xhsA4 PRO 42 HD2 0.01 0.10 0.14 -0.04 3.68 3.88 1xhsA4 PRO 42 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1xhsA4 GLY 43 H 0.31 0.47 0.33 -0.55 8.43 9.01 1xhsA4 GLY 43 HA2 0.10 0.10 0.54 -0.51 4.01 4.24 1xhsA4 GLY 43 HA3 0.27 0.04 0.42 -0.51 4.01 4.22 1xhsA4 ALA 44 H -0.17 0.32 0.30 -0.55 8.40 8.31 1xhsA4 ALA 44 HA 0.22 0.26 1.15 -0.75 4.34 5.23 1xhsA4 ALA 44 HB3 0.13 -0.01 -0.00 -0.04 1.41 1.49 1xhsA4 VAL 45 H 0.21 0.62 0.36 -0.55 8.24 8.88 1xhsA4 VAL 45 HA 0.22 0.12 0.68 -0.75 4.13 4.39 1xhsA4 VAL 45 HB 0.19 0.09 0.10 -0.04 2.12 2.45 1xhsA4 VAL 45 HG13 0.33 -0.02 -0.22 -0.04 0.97 1.02 1xhsA4 VAL 45 HG23 0.25 -0.00 -0.19 -0.04 0.95 0.97 1xhsA4 PRO 46 HA -0.32 0.27 0.77 -0.51 4.44 4.65 1xhsA4 PRO 46 HB2 -0.05 -0.00 0.06 -0.04 2.28 2.25 1xhsA4 PRO 46 HB3 -0.19 0.07 0.16 -0.04 2.02 2.01 1xhsA4 PRO 46 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1xhsA4 PRO 46 HG3 0.14 0.04 0.07 -0.04 2.03 2.24 1xhsA4 PRO 46 HD2 0.10 0.11 0.22 -0.04 3.68 4.07 1xhsA4 PRO 46 HD3 0.17 0.12 0.20 -0.04 3.65 4.10 1xhsA4 GLY 47 H -0.22 0.87 0.05 -0.55 8.43 8.58 1xhsA4 GLY 47 HA2 -0.05 0.08 0.33 -0.51 4.01 3.87 1xhsA4 GLY 47 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.70 1xhsA4 ASN 48 H -0.03 0.19 -0.12 -0.55 8.53 8.03 1xhsA4 ASN 48 HA -0.05 0.14 0.95 -0.75 4.76 5.05 1xhsA4 ASN 48 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 1xhsA4 ASN 48 HB3 -0.02 0.02 0.16 -0.04 2.79 2.91 1xhsA4 ASN 48 HD21 -0.05 0.37 -0.33 -0.04 7.03 6.98 1xhsA4 ASN 48 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 1xhsA4 GLY 49 H -0.03 0.04 0.08 -0.55 8.43 7.98 1xhsA4 GLY 49 HA2 -0.00 0.12 0.50 -0.51 4.01 4.11 1xhsA4 GLY 49 HA3 0.02 0.20 0.26 -0.51 4.01 3.98 1xhsA4 THR 50 H 0.01 0.82 0.31 -0.55 8.28 8.88 1xhsA4 THR 50 HA -0.02 0.35 1.24 -0.75 4.39 5.21 1xhsA4 THR 50 HB -0.09 0.00 0.17 -0.04 4.32 4.37 1xhsA4 THR 50 HG23 -0.26 -0.03 -0.33 -0.04 1.22 0.56 1xhsA4 VAL 51 H 0.03 0.52 0.27 -0.55 8.24 8.51 1xhsA4 VAL 51 HA 0.08 0.47 0.71 -0.75 4.13 4.64 1xhsA4 VAL 51 HB 0.17 -0.04 0.18 -0.04 2.12 2.39 1xhsA4 VAL 51 HG13 0.55 -0.01 -0.15 -0.04 0.97 1.32 1xhsA4 VAL 51 HG23 0.21 0.01 -0.19 -0.04 0.95 0.95 1xhsA4 HIS 52 H -0.07 0.52 0.25 -0.55 8.41 8.57 1xhsA4 HIS 52 HA -0.02 0.06 0.50 -0.75 4.63 4.42 1xhsA4 HIS 52 HB2 -0.60 -0.10 0.22 -0.04 3.26 2.74 1xhsA4 HIS 52 HB3 -0.14 -0.01 0.13 -0.04 3.20 3.13 1xhsA4 HIS 52 HD2 -0.25 0.13 -0.16 -0.04 6.97 6.65 1xhsA4 HIS 52 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.59 1xhsA4 GLY 53 H 0.33 0.53 -0.21 -0.55 8.43 8.53 1xhsA4 GLY 53 HA2 0.46 -0.07 0.30 -0.51 4.01 4.19 1xhsA4 GLY 53 HA3 -0.34 0.16 0.29 -0.51 4.01 3.61 1xhsA4 GLU 54 H -0.16 0.28 0.20 -0.55 8.60 8.38 1xhsA4 GLU 54 HA 0.08 0.09 0.95 -0.75 4.29 4.66 1xhsA4 GLU 54 HB2 0.17 -0.05 0.08 -0.04 2.09 2.25 1xhsA4 GLU 54 HB3 0.11 0.07 -0.07 -0.04 1.99 2.06 1xhsA4 GLU 54 HG2 0.17 0.02 -0.04 -0.04 2.34 2.46 1xhsA4 GLU 54 HG3 0.19 0.08 -0.18 -0.04 2.34 2.39 1xhsA4 VAL 55 H 0.10 0.60 0.30 -0.55 8.24 8.69 1xhsA4 VAL 55 HA 0.19 0.12 0.88 -0.75 4.13 4.58 1xhsA4 VAL 55 HB 0.12 0.05 0.12 -0.04 2.12 2.38 1xhsA4 VAL 55 HG13 0.18 -0.00 -0.17 -0.04 0.97 0.94 1xhsA4 VAL 55 HG23 0.53 -0.02 -0.06 -0.04 0.95 1.36 1xhsA4 TYR 56 H 0.22 0.75 0.44 -0.55 8.29 9.15 1xhsA4 TYR 56 HA -0.06 0.07 1.11 -0.75 4.56 4.92 1xhsA4 TYR 56 HB2 0.02 0.02 0.01 -0.04 3.06 3.06 1xhsA4 TYR 56 HB3 -0.15 0.02 -0.15 -0.04 2.98 2.66 1xhsA4 TYR 56 HD2 -0.10 0.04 -0.36 -0.04 7.15 6.69 1xhsA4 TYR 56 HE2 -0.13 -0.02 -0.16 -0.04 6.85 6.51 1xhsA4 ARG 57 H -0.04 0.76 0.38 -0.55 8.46 9.00 1xhsA4 ARG 57 HA -0.03 0.29 1.17 -0.75 4.34 5.01 1xhsA4 ARG 57 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 1xhsA4 ARG 57 HB3 -0.08 -0.03 0.26 -0.04 1.80 1.91 1xhsA4 ARG 57 HG2 -0.07 0.03 -0.24 -0.04 1.67 1.35 1xhsA4 ARG 57 HG3 -0.03 0.06 -0.02 -0.04 1.67 1.64 1xhsA4 ARG 57 HD2 -0.06 -0.03 -0.00 -0.04 3.22 3.09 1xhsA4 ARG 57 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.07 1xhsA4 ILE 58 H -0.13 0.77 0.28 -0.55 8.25 8.61 1xhsA4 ILE 58 HA -0.30 0.16 0.71 -0.75 4.18 4.00 1xhsA4 ILE 58 HB -0.64 -0.03 0.05 -0.04 1.89 1.23 1xhsA4 ILE 58 HG12 -1.16 -0.05 -0.17 -0.04 1.49 0.06 1xhsA4 ILE 58 HG13 -0.36 -0.01 -0.18 -0.04 1.21 0.62 1xhsA4 ILE 58 HG23 -1.34 0.00 -0.13 -0.04 0.93 -0.58 1xhsA4 ILE 58 HD13 -0.16 -0.01 -0.27 -0.04 0.88 0.40 1xhsA4 ASP 59 H -0.24 0.16 0.09 -0.55 8.40 7.87 1xhsA4 ASP 59 HA -0.07 0.12 0.47 -0.75 4.63 4.40 1xhsA4 ASP 59 HB2 -0.05 0.14 0.15 -0.04 2.71 2.91 1xhsA4 ASP 59 HB3 -0.25 0.04 0.14 -0.04 2.70 2.59 1xhsA4 ASN 60 H -0.01 0.17 0.23 -0.55 8.53 8.37 1xhsA4 ASN 60 HA 0.01 0.16 0.40 -0.75 4.76 4.59 1xhsA4 ASN 60 HB2 0.03 -0.07 0.19 -0.04 2.88 2.98 1xhsA4 ASN 60 HB3 0.03 -0.00 0.06 -0.04 2.79 2.84 1xhsA4 ASN 60 HD21 0.05 -0.04 0.05 -0.04 7.03 7.05 1xhsA4 ASN 60 HD22 0.05 0.04 0.06 -0.04 7.74 7.85 1xhsA4 ALA 61 H 0.03 0.12 -0.10 -0.55 8.40 7.90 1xhsA4 ALA 61 HA 0.04 0.09 0.36 -0.75 4.34 4.08 1xhsA4 ALA 61 HB3 0.17 0.03 0.03 -0.04 1.41 1.60 1xhsA4 THR 62 H -0.22 0.10 -0.46 -0.55 8.28 7.16 1xhsA4 THR 62 HA -0.28 0.03 0.35 -0.75 4.39 3.73 1xhsA4 THR 62 HB -0.28 0.22 -0.04 -0.04 4.32 4.18 1xhsA4 THR 62 HG23 0.08 -0.02 -0.16 -0.04 1.22 1.08 1xhsA4 LEU 63 H -0.05 0.42 -0.42 -0.55 8.37 7.78 1xhsA4 LEU 63 HA 0.13 0.04 0.42 -0.75 4.35 4.18 1xhsA4 LEU 63 HB2 0.02 0.06 -0.00 -0.04 1.64 1.68 1xhsA4 LEU 63 HB3 -0.05 0.19 0.15 -0.04 1.64 1.89 1xhsA4 LEU 63 HG -0.12 -0.08 -0.27 -0.04 1.64 1.12 1xhsA4 LEU 63 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 1xhsA4 LEU 63 HD23 -0.63 0.00 -0.05 -0.04 0.89 0.17 1xhsA4 ALA 64 H -0.02 0.42 -0.04 -0.55 8.40 8.21 1xhsA4 ALA 64 HA -0.05 0.02 0.35 -0.75 4.34 3.90 1xhsA4 ALA 64 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 1xhsA4 GLU 65 H 0.04 0.37 -0.63 -0.55 8.60 7.84 1xhsA4 GLU 65 HA 0.04 0.07 0.51 -0.75 4.29 4.15 1xhsA4 GLU 65 HB2 0.15 0.00 0.02 -0.04 2.09 2.22 1xhsA4 GLU 65 HB3 0.12 0.12 0.15 -0.04 1.99 2.34 1xhsA4 GLU 65 HG2 0.09 0.02 -0.21 -0.04 2.34 2.19 1xhsA4 GLU 65 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.31 1xhsA4 LEU 66 H 0.07 0.66 0.02 -0.55 8.37 8.57 1xhsA4 LEU 66 HA -0.04 0.02 0.46 -0.75 4.35 4.03 1xhsA4 LEU 66 HB2 0.09 0.02 0.14 -0.04 1.64 1.85 1xhsA4 LEU 66 HB3 0.11 0.09 0.20 -0.04 1.64 2.00 1xhsA4 LEU 66 HG -0.20 -0.05 0.04 -0.04 1.64 1.38 1xhsA4 LEU 66 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.65 1xhsA4 LEU 66 HD23 -0.15 -0.00 -0.25 -0.04 0.89 0.44 1xhsA4 ASP 67 H 0.01 0.81 -0.17 -0.55 8.40 8.50 1xhsA4 ASP 67 HA -0.05 -0.03 0.37 -0.75 4.63 4.17 1xhsA4 ASP 67 HB2 0.03 0.07 0.00 -0.04 2.71 2.77 1xhsA4 ASP 67 HB3 -0.02 0.10 0.07 -0.04 2.70 2.81 1xhsA4 ALA 68 H -0.00 0.50 -0.29 -0.55 8.40 8.06 1xhsA4 ALA 68 HA 0.00 0.02 0.24 -0.75 4.34 3.84 1xhsA4 ALA 68 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1xhsA4 LEU 69 H -0.03 0.24 -0.72 -0.55 8.37 7.31 1xhsA4 LEU 69 HA -0.02 0.10 0.78 -0.75 4.35 4.45 1xhsA4 LEU 69 HB2 -0.06 0.10 0.17 -0.04 1.64 1.81 1xhsA4 LEU 69 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 1xhsA4 LEU 69 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1xhsA4 LEU 69 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1xhsA4 LEU 69 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1xhsA4 ARG 70 H -0.10 0.60 0.06 -0.55 8.46 8.46 1xhsA4 ARG 70 HA -0.06 0.07 0.37 -0.75 4.34 3.97 1xhsA4 ARG 70 HB2 -0.33 0.11 0.18 -0.04 1.90 1.82 1xhsA4 ARG 70 HB3 -0.40 -0.06 -0.04 -0.04 1.80 1.25 1xhsA4 ARG 70 HG2 -0.59 -0.04 -0.02 -0.04 1.67 0.98 1xhsA4 ARG 70 HG3 -0.46 -0.01 -0.00 -0.04 1.67 1.16 1xhsA4 ARG 70 HD2 -0.22 0.23 0.09 -0.04 3.22 3.28 1xhsA4 ARG 70 HD3 -0.32 -0.05 -0.01 -0.04 3.22 2.80 1xhsA4 THR 71 H -0.00 0.69 0.08 -0.55 8.28 8.50 1xhsA4 THR 71 HA 0.13 0.18 0.82 -0.75 4.39 4.77 1xhsA4 THR 71 HB 0.42 0.03 -0.02 -0.04 4.32 4.71 1xhsA4 THR 71 HG23 0.13 0.04 0.02 -0.04 1.22 1.37 1xhsA4 ARG 72 H 0.03 0.32 -0.60 -0.55 8.46 7.66 1xhsA4 ARG 72 HA 0.01 0.03 0.28 -0.75 4.34 3.92 1xhsA4 ARG 72 HB2 0.00 0.49 0.06 -0.04 1.90 2.41 1xhsA4 ARG 72 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 1xhsA4 ARG 72 HG2 0.01 -0.06 -0.23 -0.04 1.67 1.35 1xhsA4 ARG 72 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1xhsA4 ARG 72 HD2 0.00 0.08 0.06 -0.04 3.22 3.32 1xhsA4 ARG 72 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1xhsA4 GLY 73 H 0.02 0.07 -0.36 -0.55 8.43 7.61 1xhsA4 GLY 73 HA2 0.01 0.23 0.85 -0.51 4.01 4.58 1xhsA4 GLY 73 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 1xhsA4 GLY 74 H 0.03 0.33 -0.42 -0.55 8.43 7.82 1xhsA4 GLY 74 HA2 0.03 0.02 0.39 -0.51 4.01 3.93 1xhsA4 GLY 74 HA3 0.00 0.18 0.80 -0.51 4.01 4.49 1xhsA4 GLU 75 H 0.05 -0.03 0.22 -0.55 8.60 8.30 1xhsA4 GLU 75 HA -0.16 0.23 0.87 -0.75 4.29 4.47 1xhsA4 GLU 75 HB2 -0.05 -0.04 -0.09 -0.04 2.09 1.87 1xhsA4 GLU 75 HB3 -0.07 0.04 0.01 -0.04 1.99 1.93 1xhsA4 GLU 75 HG2 -0.11 0.07 0.01 -0.04 2.34 2.27 1xhsA4 GLU 75 HG3 -0.59 -0.04 -0.00 -0.04 2.34 1.66 1xhsA4 TYR 76 H 0.14 -0.08 0.22 -0.55 8.29 8.02 1xhsA4 TYR 76 HA 0.08 0.25 0.95 -0.75 4.56 5.09 1xhsA4 TYR 76 HB2 0.18 -0.07 -0.07 -0.04 3.06 3.05 1xhsA4 TYR 76 HB3 0.27 0.04 -0.03 -0.04 2.98 3.21 1xhsA4 TYR 76 HD2 0.10 -0.05 -0.30 -0.04 7.15 6.87 1xhsA4 TYR 76 HE2 0.11 0.09 -0.10 -0.04 6.85 6.91 1xhsA4 ALA 77 H 0.28 0.67 0.28 -0.55 8.40 9.08 1xhsA4 ALA 77 HA 0.13 0.15 0.98 -0.75 4.34 4.85 1xhsA4 ALA 77 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1xhsA4 ARG 78 H 0.12 0.19 0.11 -0.55 8.46 8.32 1xhsA4 ARG 78 HA -0.05 0.14 0.64 -0.75 4.34 4.32 1xhsA4 ARG 78 HB2 0.15 0.00 0.18 -0.04 1.90 2.19 1xhsA4 ARG 78 HB3 0.18 -0.01 -0.04 -0.04 1.80 1.90 1xhsA4 ARG 78 HG2 -0.12 0.00 -0.11 -0.04 1.67 1.40 1xhsA4 ARG 78 HG3 0.07 0.01 -0.01 -0.04 1.67 1.70 1xhsA4 ARG 78 HD2 -0.11 0.01 0.01 -0.04 3.22 3.09 1xhsA4 ARG 78 HD3 -0.52 -0.01 -0.05 -0.04 3.22 2.61 1xhsA4 GLN 79 H 0.07 0.89 0.36 -0.55 8.47 9.23 1xhsA4 GLN 79 HA 0.08 0.14 0.95 -0.75 4.36 4.78 1xhsA4 GLN 79 HB2 0.08 0.01 0.01 -0.04 2.15 2.21 1xhsA4 GLN 79 HB3 0.03 -0.03 0.19 -0.04 2.02 2.16 1xhsA4 GLN 79 HG2 0.03 0.02 -0.24 -0.04 2.40 2.17 1xhsA4 GLN 79 HG3 0.07 0.01 -0.01 -0.04 2.39 2.42 1xhsA4 GLN 79 HE21 0.13 0.02 -0.05 -0.04 6.97 7.03 1xhsA4 GLN 79 HE22 0.31 -0.01 -0.07 -0.04 7.69 7.88 1xhsA4 LEU 80 H -0.03 0.22 0.06 -0.55 8.37 8.08 1xhsA4 LEU 80 HA -0.41 0.15 0.71 -0.75 4.35 4.05 1xhsA4 LEU 80 HB2 -1.02 -0.02 0.00 -0.04 1.64 0.56 1xhsA4 LEU 80 HB3 -0.33 -0.01 0.14 -0.04 1.64 1.39 1xhsA4 LEU 80 HG -0.44 0.01 -0.32 -0.04 1.64 0.85 1xhsA4 LEU 80 HD13 -1.49 0.05 -0.38 -0.04 0.93 -0.93 1xhsA4 LEU 80 HD23 -0.50 -0.01 -0.07 -0.04 0.89 0.27 1xhsA4 ILE 81 H -0.21 0.75 0.41 -0.55 8.25 8.65 1xhsA4 ILE 81 HA -0.09 0.17 0.85 -0.75 4.18 4.35 1xhsA4 ILE 81 HB -0.11 -0.00 -0.04 -0.04 1.89 1.70 1xhsA4 ILE 81 HG12 -0.17 0.15 0.06 -0.04 1.49 1.49 1xhsA4 ILE 81 HG13 -0.12 -0.12 -0.11 -0.04 1.21 0.82 1xhsA4 ILE 81 HG23 -0.16 0.02 -0.18 -0.04 0.93 0.57 1xhsA4 ILE 81 HD13 -0.66 -0.01 -0.16 -0.04 0.88 0.01 1xhsA4 GLN 82 H -0.04 0.18 0.10 -0.55 8.47 8.17 1xhsA4 GLN 82 HA -0.09 0.07 0.76 -0.75 4.36 4.35 1xhsA4 GLN 82 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.19 1xhsA4 GLN 82 HB3 -0.06 0.06 -0.05 -0.04 2.02 1.93 1xhsA4 GLN 82 HG2 -0.10 -0.01 -0.16 -0.04 2.40 2.09 1xhsA4 GLN 82 HG3 -0.06 0.01 -0.03 -0.04 2.39 2.27 1xhsA4 GLN 82 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1xhsA4 GLN 82 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.56 1xhsA4 THR 83 H -0.07 0.36 0.03 -0.55 8.28 8.05 1xhsA4 THR 83 HA -0.41 0.22 0.77 -0.75 4.39 4.21 1xhsA4 THR 83 HB -0.45 0.03 0.04 -0.04 4.32 3.90 1xhsA4 THR 83 HG23 0.19 0.02 -0.12 -0.04 1.22 1.27 1xhsA4 PRO 84 HA -0.33 0.10 0.40 -0.51 4.44 4.10 1xhsA4 PRO 84 HB2 -0.97 0.06 -0.04 -0.04 2.28 1.29 1xhsA4 PRO 84 HB3 -0.42 0.02 0.11 -0.04 2.02 1.69 1xhsA4 PRO 84 HG2 -0.58 0.06 0.04 -0.04 2.03 1.51 1xhsA4 PRO 84 HG3 -0.45 0.05 0.05 -0.04 2.03 1.64 1xhsA4 PRO 84 HD2 -1.01 0.13 0.10 -0.04 3.68 2.85 1xhsA4 PRO 84 HD3 -1.62 0.16 0.18 -0.04 3.65 2.33 1xhsA4 TYR 85 H -0.23 0.03 -0.74 -0.55 8.29 6.80 1xhsA4 TYR 85 HA -0.08 0.22 0.82 -0.75 4.56 4.76 1xhsA4 TYR 85 HB2 -0.07 -0.01 -0.09 -0.04 3.06 2.84 1xhsA4 TYR 85 HB3 -0.06 0.02 0.09 -0.04 2.98 2.98 1xhsA4 TYR 85 HD2 -0.08 -0.01 -0.10 -0.04 7.15 6.92 1xhsA4 TYR 85 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1xhsA4 GLY 86 H -0.10 0.32 -0.29 -0.55 8.43 7.82 1xhsA4 GLY 86 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 1xhsA4 GLY 86 HA3 -0.01 0.26 0.83 -0.51 4.01 4.58 1xhsA4 SER 87 H -0.09 0.10 0.13 -0.55 8.46 8.05 1xhsA4 SER 87 HA -0.13 0.12 0.78 -0.75 4.49 4.51 1xhsA4 SER 87 HB2 -0.31 0.03 -0.11 -0.04 3.95 3.52 1xhsA4 SER 87 HB3 -0.16 -0.03 0.01 -0.04 3.93 3.71 1xhsA4 ALA 88 H -0.14 0.74 0.39 -0.55 8.40 8.85 1xhsA4 ALA 88 HA -0.09 0.33 0.78 -0.75 4.34 4.61 1xhsA4 ALA 88 HB3 0.16 -0.03 -0.32 -0.04 1.41 1.17 1xhsA4 TRP 89 H 0.23 0.48 0.31 -0.55 7.97 8.44 1xhsA4 TRP 89 HA -0.05 0.10 0.60 -0.75 4.62 4.51 1xhsA4 TRP 89 HB2 -0.03 -0.03 0.19 -0.04 3.23 3.32 1xhsA4 TRP 89 HB3 -0.26 -0.01 -0.07 -0.04 3.23 2.84 1xhsA4 TRP 89 HD1 0.02 0.25 0.13 -0.04 7.22 7.58 1xhsA4 TRP 89 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 1xhsA4 TRP 89 HE3 -0.11 -0.04 -0.25 -0.04 7.59 7.14 1xhsA4 TRP 89 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 1xhsA4 TRP 89 HZ3 -0.03 0.05 -0.08 -0.04 7.13 7.04 1xhsA4 TRP 89 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 1xhsA4 MET 90 H 0.07 0.78 0.33 -0.55 8.47 9.10 1xhsA4 MET 90 HA 0.27 0.16 0.95 -0.75 4.52 5.14 1xhsA4 MET 90 HB2 -0.12 -0.01 0.02 -0.04 2.15 2.00 1xhsA4 MET 90 HB3 -0.05 0.02 0.18 -0.04 2.03 2.13 1xhsA4 MET 90 HG2 -0.03 0.04 -0.27 -0.04 2.63 2.33 1xhsA4 MET 90 HG3 0.18 -0.01 -0.06 -0.04 2.56 2.63 1xhsA4 MET 90 HE3 -0.18 -0.01 -0.16 -0.04 2.10 1.71 1xhsA4 TYR 91 H 0.25 0.20 0.12 -0.55 8.29 8.31 1xhsA4 TYR 91 HA 0.10 0.26 0.86 -0.75 4.56 5.03 1xhsA4 TYR 91 HB2 0.06 -0.01 0.15 -0.04 3.06 3.22 1xhsA4 TYR 91 HB3 -0.07 0.02 -0.08 -0.04 2.98 2.81 1xhsA4 TYR 91 HD2 0.15 0.02 -0.12 -0.04 7.15 7.16 1xhsA4 TYR 91 HE2 0.03 -0.00 -0.11 -0.04 6.85 6.73 1xhsA4 VAL 92 H 0.18 0.67 0.38 -0.55 8.24 8.93 1xhsA4 VAL 92 HA 0.13 0.43 1.05 -0.75 4.13 4.98 1xhsA4 VAL 92 HB 0.13 -0.07 0.19 -0.04 2.12 2.33 1xhsA4 VAL 92 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.94 1xhsA4 VAL 92 HG23 0.13 0.03 -0.02 -0.04 0.95 1.05 1xhsA4 TYR 93 H 0.29 0.24 0.15 -0.55 8.29 8.42 1xhsA4 TYR 93 HA 0.23 -0.01 0.61 -0.75 4.56 4.64 1xhsA4 TYR 93 HB2 0.26 -0.05 0.08 -0.04 3.06 3.31 1xhsA4 TYR 93 HB3 0.05 -0.02 0.06 -0.04 2.98 3.03 1xhsA4 TYR 93 HD2 -0.11 -0.09 -0.06 -0.04 7.15 6.85 1xhsA4 TYR 93 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.58 1xhsA4 GLN 94 H -0.39 0.20 0.27 -0.55 8.47 8.00 1xhsA4 GLN 94 HA -0.21 0.12 0.61 -0.75 4.36 4.12 1xhsA4 GLN 94 HB2 -0.32 0.20 0.08 -0.04 2.15 2.06 1xhsA4 GLN 94 HB3 -0.18 -0.17 0.13 -0.04 2.02 1.75 1xhsA4 GLN 94 HG2 -0.07 -0.01 0.00 -0.04 2.40 2.29 1xhsA4 GLN 94 HG3 -0.07 -0.02 -0.33 -0.04 2.39 1.92 1xhsA4 GLN 94 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.82 1xhsA4 GLN 94 HE22 -0.03 -0.00 -0.11 -0.04 7.69 7.51 1xhsA4 ARG 95 H -0.24 0.02 0.07 -0.55 8.46 7.76 1xhsA4 ARG 95 HA -0.18 -0.02 0.33 -0.75 4.34 3.71 1xhsA4 ARG 95 HB2 -0.58 0.27 0.01 -0.04 1.90 1.56 1xhsA4 ARG 95 HB3 -0.17 0.00 0.13 -0.04 1.80 1.72 1xhsA4 ARG 95 HG2 -0.40 -0.10 -0.35 -0.04 1.67 0.77 1xhsA4 ARG 95 HG3 -0.23 0.01 -0.10 -0.04 1.67 1.32 1xhsA4 ARG 95 HD2 -0.11 -0.00 0.04 -0.04 3.22 3.11 1xhsA4 ARG 95 HD3 -0.15 -0.05 0.05 -0.04 3.22 3.03 1xhsA4 PRO 96 HA -0.07 0.01 0.59 -0.51 4.44 4.46 1xhsA4 PRO 96 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1xhsA4 PRO 96 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1xhsA4 PRO 96 HG2 -0.03 0.07 0.13 -0.04 2.03 2.17 1xhsA4 PRO 96 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1xhsA4 PRO 96 HD2 -0.09 0.11 0.24 -0.04 3.68 3.90 1xhsA4 PRO 96 HD3 -0.07 0.10 0.13 -0.04 3.65 3.76 1xhsA4 VAL 97 H -0.05 0.11 0.13 -0.55 8.24 7.87 1xhsA4 VAL 97 HA -0.01 0.27 0.60 -0.75 4.13 4.23 1xhsA4 VAL 97 HB -0.30 -0.06 0.06 -0.04 2.12 1.79 1xhsA4 VAL 97 HG13 -0.43 0.06 -0.15 -0.04 0.97 0.42 1xhsA4 VAL 97 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 1xhsA4 ASP 98 H 0.00 0.01 -0.29 -0.55 8.40 7.58 1xhsA4 ASP 98 HA 0.04 0.00 0.44 -0.75 4.63 4.36 1xhsA4 ASP 98 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1xhsA4 ASP 98 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1xhsA4 GLY 99 H 0.05 0.14 0.22 -0.55 8.43 8.30 1xhsA4 GLY 99 HA2 0.04 -0.03 0.34 -0.51 4.01 3.84 1xhsA4 GLY 99 HA3 0.03 0.18 0.67 -0.51 4.01 4.38 1xhsA4 LEU 100 H 0.08 0.32 -0.20 -0.55 8.37 8.02 1xhsA4 LEU 100 HA 0.07 0.16 0.63 -0.75 4.35 4.46 1xhsA4 LEU 100 HB2 0.20 0.02 -0.05 -0.04 1.64 1.77 1xhsA4 LEU 100 HB3 0.15 -0.06 -0.07 -0.04 1.64 1.62 1xhsA4 LEU 100 HG 0.06 0.09 -0.27 -0.04 1.64 1.48 1xhsA4 LEU 100 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1xhsA4 LEU 100 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1xhsA4 LYS 101 H 0.10 0.47 0.29 -0.55 8.42 8.73 1xhsA4 LYS 101 HA 0.08 0.12 0.82 -0.75 4.32 4.58 1xhsA4 LYS 101 HB2 0.08 -0.05 0.26 -0.04 1.87 2.12 1xhsA4 LYS 101 HB3 0.06 0.00 0.04 -0.04 1.79 1.85 1xhsA4 LYS 101 HG2 0.05 0.03 0.01 -0.04 1.46 1.50 1xhsA4 LYS 101 HG3 0.05 0.09 0.11 -0.04 1.46 1.66 1xhsA4 LYS 101 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1xhsA4 LYS 101 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1xhsA4 LYS 101 HE2 0.04 0.03 0.03 -0.04 2.99 3.05 1xhsA4 LYS 101 HE3 0.06 -0.05 0.05 -0.04 2.99 3.00 1xhsA4 LEU 102 H 0.07 0.20 0.19 -0.55 8.37 8.28 1xhsA4 LEU 102 HA -0.04 0.24 0.87 -0.75 4.35 4.67 1xhsA4 LEU 102 HB2 0.09 0.06 -0.03 -0.04 1.64 1.72 1xhsA4 LEU 102 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 1xhsA4 LEU 102 HG -0.07 -0.12 -0.36 -0.04 1.64 1.05 1xhsA4 LEU 102 HD13 -0.54 0.06 -0.20 -0.04 0.93 0.21 1xhsA4 LEU 102 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1xhsA4 ILE 103 H -0.04 1.00 0.35 -0.55 8.25 9.01 1xhsA4 ILE 103 HA 0.02 0.12 0.97 -0.75 4.18 4.53 1xhsA4 ILE 103 HB 0.08 0.00 0.29 -0.04 1.89 2.22 1xhsA4 ILE 103 HG12 0.07 -0.01 -0.11 -0.04 1.49 1.41 1xhsA4 ILE 103 HG13 0.09 0.10 -0.10 -0.04 1.21 1.26 1xhsA4 ILE 103 HG23 0.04 -0.02 0.07 -0.04 0.93 0.98 1xhsA4 ILE 103 HD13 0.18 0.01 0.03 -0.04 0.88 1.05 1xhsA4 GLU 104 H -0.00 0.32 0.10 -0.55 8.60 8.46 1xhsA4 GLU 104 HA -0.03 0.08 0.37 -0.75 4.29 3.95 1xhsA4 GLU 104 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 1xhsA4 GLU 104 HB3 -0.01 0.11 0.12 -0.04 1.99 2.17 1xhsA4 GLU 104 HG2 -0.01 0.02 0.01 -0.04 2.34 2.31 1xhsA4 GLU 104 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1xhsA4 SER 105 H 0.00 -0.03 -0.35 -0.55 8.46 7.54 1xhsA4 SER 105 HA 0.00 0.16 0.52 -0.75 4.49 4.42 1xhsA4 SER 105 HB2 -0.01 0.05 0.04 -0.04 3.95 3.98 1xhsA4 SER 105 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1xhsA4 GLY 106 H 0.02 0.07 -0.08 -0.55 8.43 7.90 1xhsA4 GLY 106 HA2 0.09 0.04 0.18 -0.51 4.01 3.81 1xhsA4 GLY 106 HA3 0.05 0.25 0.45 -0.51 4.01 4.25 1xhsA4 ASP 107 H -0.05 -0.08 0.03 -0.55 8.40 7.76 1xhsA4 ASP 107 HA -0.90 0.22 0.92 -0.75 4.63 4.11 1xhsA4 ASP 107 HB2 -0.58 -0.14 0.20 -0.04 2.71 2.16 1xhsA4 ASP 107 HB3 -0.39 0.18 0.01 -0.04 2.70 2.45 1xhsA4 TRP 108 H -1.12 0.08 0.17 -0.55 7.97 6.55 1xhsA4 TRP 108 HA 0.03 0.29 0.94 -0.75 4.62 5.13 1xhsA4 TRP 108 HB2 0.01 0.08 -0.07 -0.04 3.23 3.21 1xhsA4 TRP 108 HB3 0.03 0.08 0.06 -0.04 3.23 3.36 1xhsA4 TRP 108 HD1 0.01 0.10 0.01 -0.04 7.22 7.30 1xhsA4 TRP 108 HE1 0.02 0.09 0.03 -0.04 10.20 10.30 1xhsA4 TRP 108 HE3 0.08 0.16 -0.48 -0.04 7.59 7.31 1xhsA4 TRP 108 HZ2 0.04 0.23 -0.06 -0.04 7.44 7.61 1xhsA4 TRP 108 HZ3 0.14 0.14 -0.40 -0.04 7.13 6.97 1xhsA4 TRP 108 HH2 0.08 0.03 -0.46 -0.04 7.19 6.80 1xhsA4 LEU 109 H -0.22 -0.02 0.10 -0.55 8.37 7.69 1xhsA4 LEU 109 HA 0.05 0.30 0.78 -0.75 4.35 4.72 1xhsA4 LEU 109 HB2 0.05 -0.04 -0.16 -0.04 1.64 1.45 1xhsA4 LEU 109 HB3 0.04 0.26 -0.03 -0.04 1.64 1.87 1xhsA4 LEU 109 HG 0.32 -0.16 -0.29 -0.04 1.64 1.47 1xhsA4 LEU 109 HD13 0.15 0.02 -0.01 -0.04 0.93 1.05 1xhsA4 LEU 109 HD23 0.09 0.07 -0.04 -0.04 0.89 0.96 1xhsA4 ASP 110 H -0.15 0.02 -0.23 -0.55 8.40 7.49 1xhsA4 ASP 110 HA -0.19 0.04 0.30 -0.75 4.63 4.02 1xhsA4 ASP 110 HB2 -0.06 0.05 -0.05 -0.04 2.71 2.61 1xhsA4 ASP 110 HB3 -0.06 0.11 0.10 -0.04 2.70 2.81 1xhsA4 ARG 111 H -0.08 0.16 0.29 -0.55 8.46 8.27 1xhsA4 ARG 111 HA -0.14 0.20 0.83 -0.75 4.34 4.48 1xhsA4 ARG 111 HB2 -0.05 0.03 0.03 -0.04 1.90 1.86 1xhsA4 ARG 111 HB3 -0.07 0.04 0.14 -0.04 1.80 1.87 1xhsA4 ARG 111 HG2 -0.13 0.09 -0.17 -0.04 1.67 1.42 1xhsA4 ARG 111 HG3 -0.11 -0.22 -0.34 -0.04 1.67 0.96 1xhsA4 ARG 111 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1xhsA4 ARG 111 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.14 1xhsA4 ASP 112 H -0.06 0.34 0.17 -0.55 8.40 8.30 1xhsA4 ASP 112 HA -0.01 0.16 0.80 -0.75 4.63 4.82 1xhsA4 ASP 112 HB2 -0.01 0.08 0.25 -0.04 2.71 2.98 1xhsA4 ASP 112 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1xhsA4 LYS 113 H -0.01 0.34 -0.39 -0.55 8.42 7.81 1xhsA4 LYS 113 HA 0.05 0.10 0.19 -0.75 4.32 3.90 1xhsA4 LYS 113 HB2 0.02 0.06 0.00 -0.04 1.87 1.91 1xhsA4 LYS 113 HB3 0.07 -0.01 -0.01 -0.04 1.79 1.80 1xhsA4 LYS 113 HG2 -0.03 -0.08 -0.24 -0.04 1.46 1.06 1xhsA4 LYS 113 HG3 -0.05 0.02 -0.29 -0.04 1.46 1.10 1xhsA4 LYS 113 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1xhsA4 LYS 113 HD3 -0.08 0.03 -0.04 -0.04 1.68 1.54 1xhsA4 LYS 113 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1xhsA4 LYS 113 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.97