============================================================================= 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 1.755 -3.020 0.933 -99.200 -91.000 TYR 6 0.840 -3.415 0.447 1.347 -99.200 -91.000 HIS 11 0.900 -14.005 -5.135 -3.987 -99.200 -91.000 HIS 17 0.900 -9.893 -4.071 -14.044 -99.200 -91.000 TRP 18 1.040 -8.216 3.131 -9.340 -99.200 -91.000 TRP6 18 1.020 -6.363 2.725 -7.942 -99.200 -91.000 PHE 28 1.000 7.367 -6.144 1.751 -99.200 -91.000 TYR 33 0.840 4.215 -0.217 8.027 -99.200 -91.000 TYR 36 0.840 -6.522 3.026 11.033 -99.200 -91.000 HIS 40 0.900 -16.730 6.299 1.756 -99.200 -91.000 TYR 41 0.840 -10.882 6.103 0.740 -99.200 -91.000 HIS 52 0.900 -1.637 -11.505 5.574 -99.200 -91.000 TYR 56 0.840 -0.829 -6.999 -7.711 -99.200 -91.000 TYR 76 0.840 -5.981 8.773 0.696 -99.200 -91.000 TYR 85 0.840 8.398 -8.773 -4.300 -99.200 -91.000 TRP 89 1.040 4.706 5.889 -5.283 -99.200 -91.000 TRP6 89 1.020 5.674 7.763 -4.230 -99.200 -91.000 TYR 91 0.840 -1.068 6.478 -2.262 -99.200 -91.000 TYR 93 0.840 -5.276 8.559 9.832 -99.200 -91.000 TRP 108 1.040 -9.753 -6.574 2.045 -99.200 -91.000 TRP6 108 1.020 -10.173 -4.347 2.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhsA10 MET 1 HA 0.13 -0.04 0.18 -0.75 4.52 4.05 1xhsA10 MET 1 HB2 0.15 -0.07 0.09 -0.04 2.15 2.28 1xhsA10 MET 1 HB3 0.25 0.01 -0.09 -0.04 2.03 2.17 1xhsA10 MET 1 HG2 0.36 -0.00 0.09 -0.04 2.63 3.04 1xhsA10 MET 1 HG3 0.20 0.01 0.09 -0.04 2.56 2.82 1xhsA10 MET 1 HE3 0.12 -0.00 0.03 -0.04 2.10 2.21 1xhsA10 ARG 2 H 0.20 0.09 0.14 -0.55 8.46 8.33 1xhsA10 ARG 2 HA 0.17 0.36 1.01 -0.75 4.34 5.12 1xhsA10 ARG 2 HB2 0.09 0.05 0.32 -0.04 1.90 2.32 1xhsA10 ARG 2 HB3 0.11 -0.00 0.14 -0.04 1.80 2.01 1xhsA10 ARG 2 HG2 0.09 0.01 0.01 -0.04 1.67 1.73 1xhsA10 ARG 2 HG3 0.09 -0.14 0.06 -0.04 1.67 1.64 1xhsA10 ARG 2 HD2 0.03 -0.01 0.14 -0.04 3.22 3.34 1xhsA10 ARG 2 HD3 0.06 0.03 0.10 -0.04 3.22 3.37 1xhsA10 ILE 3 H 0.22 0.57 0.42 -0.55 8.25 8.92 1xhsA10 ILE 3 HA 0.39 0.04 1.07 -0.75 4.18 4.92 1xhsA10 ILE 3 HB 0.26 -0.00 0.02 -0.04 1.89 2.13 1xhsA10 ILE 3 HG12 0.36 0.00 -0.21 -0.04 1.49 1.60 1xhsA10 ILE 3 HG13 0.27 0.08 -0.30 -0.04 1.21 1.22 1xhsA10 ILE 3 HG23 0.39 0.04 -0.04 -0.04 0.93 1.27 1xhsA10 ILE 3 HD13 0.29 -0.00 -0.10 -0.04 0.88 1.03 1xhsA10 PHE 4 H 0.45 0.48 0.17 -0.55 8.34 8.88 1xhsA10 PHE 4 HA 0.14 0.12 0.83 -0.75 4.62 4.96 1xhsA10 PHE 4 HB2 0.13 -0.03 -0.14 -0.04 3.15 3.07 1xhsA10 PHE 4 HB3 0.20 0.07 0.08 -0.04 3.06 3.37 1xhsA10 PHE 4 HD2 0.17 -0.04 -0.16 -0.04 7.28 7.21 1xhsA10 PHE 4 HE2 -0.07 0.21 -0.09 -0.04 7.38 7.38 1xhsA10 PHE 4 HZ -0.12 0.06 -0.02 -0.04 7.32 7.20 1xhsA10 VAL 5 H -0.20 0.65 0.23 -0.55 8.24 8.37 1xhsA10 VAL 5 HA -0.19 0.14 0.71 -0.75 4.13 4.04 1xhsA10 VAL 5 HB -0.01 -0.07 0.29 -0.04 2.12 2.30 1xhsA10 VAL 5 HG13 -0.26 0.00 -0.19 -0.04 0.97 0.49 1xhsA10 VAL 5 HG23 0.07 0.04 -0.00 -0.04 0.95 1.02 1xhsA10 TYR 6 H -0.42 0.30 0.10 -0.55 8.29 7.72 1xhsA10 TYR 6 HA -0.28 0.14 0.81 -0.75 4.56 4.48 1xhsA10 TYR 6 HB2 0.09 -0.03 -0.05 -0.04 3.06 3.02 1xhsA10 TYR 6 HB3 0.25 0.01 -0.09 -0.04 2.98 3.10 1xhsA10 TYR 6 HD2 0.18 0.05 -0.03 -0.04 7.15 7.31 1xhsA10 TYR 6 HE2 0.19 0.02 -0.25 -0.04 6.85 6.77 1xhsA10 GLY 7 H -0.22 0.34 0.15 -0.55 8.43 8.15 1xhsA10 GLY 7 HA2 -0.62 -0.06 0.30 -0.51 4.01 3.11 1xhsA10 GLY 7 HA3 -1.29 0.25 0.85 -0.51 4.01 3.31 1xhsA10 SER 8 H -1.85 0.16 0.09 -0.55 8.46 6.31 1xhsA10 SER 8 HA -0.24 0.06 0.57 -0.75 4.49 4.12 1xhsA10 SER 8 HB2 0.14 0.01 0.08 -0.04 3.95 4.14 1xhsA10 SER 8 HB3 -0.08 0.07 0.11 -0.04 3.93 3.98 1xhsA10 LEU 9 H -0.23 0.19 0.18 -0.55 8.37 7.96 1xhsA10 LEU 9 HA -0.32 0.30 0.71 -0.75 4.35 4.28 1xhsA10 LEU 9 HB2 -0.35 0.06 0.14 -0.04 1.64 1.45 1xhsA10 LEU 9 HB3 -0.29 0.03 0.00 -0.04 1.64 1.34 1xhsA10 LEU 9 HG -0.23 -0.03 -0.16 -0.04 1.64 1.18 1xhsA10 LEU 9 HD13 -0.60 -0.00 -0.07 -0.04 0.93 0.22 1xhsA10 LEU 9 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.87 1xhsA10 ARG 10 H -0.27 -0.02 -0.39 -0.55 8.46 7.23 1xhsA10 ARG 10 HA -0.21 0.15 0.34 -0.75 4.34 3.85 1xhsA10 ARG 10 HB2 -0.24 -0.02 0.02 -0.04 1.90 1.62 1xhsA10 ARG 10 HB3 -0.17 0.04 0.15 -0.04 1.80 1.78 1xhsA10 ARG 10 HG2 -0.13 0.06 -0.02 -0.04 1.67 1.54 1xhsA10 ARG 10 HG3 -0.15 -0.12 -0.01 -0.04 1.67 1.35 1xhsA10 ARG 10 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.07 1xhsA10 ARG 10 HD3 -0.09 0.04 0.00 -0.04 3.22 3.14 1xhsA10 HIS 11 H -0.19 0.13 -0.95 -0.55 8.41 6.85 1xhsA10 HIS 11 HA -0.09 0.19 0.79 -0.75 4.63 4.77 1xhsA10 HIS 11 HB2 -0.14 0.01 -0.06 -0.04 3.26 3.04 1xhsA10 HIS 11 HB3 -0.08 0.05 0.01 -0.04 3.20 3.14 1xhsA10 HIS 11 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 1xhsA10 HIS 11 HE1 0.21 -0.01 -0.03 -0.04 7.75 7.88 1xhsA10 LYS 12 H 0.05 0.15 0.09 -0.55 8.42 8.16 1xhsA10 LYS 12 HA -0.02 0.06 0.46 -0.75 4.32 4.06 1xhsA10 LYS 12 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 1xhsA10 LYS 12 HB3 0.04 0.06 0.03 -0.04 1.79 1.87 1xhsA10 LYS 12 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1xhsA10 LYS 12 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1xhsA10 LYS 12 HD2 0.01 0.00 0.03 -0.04 1.69 1.68 1xhsA10 LYS 12 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1xhsA10 LYS 12 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1xhsA10 LYS 12 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1xhsA10 GLN 13 H 0.23 0.22 0.16 -0.55 8.47 8.53 1xhsA10 GLN 13 HA -0.08 -0.01 -0.52 -0.75 4.36 2.99 1xhsA10 GLN 13 HB2 0.02 0.19 -0.02 -0.04 2.15 2.30 1xhsA10 GLN 13 HB3 0.02 -0.13 0.16 -0.04 2.02 2.02 1xhsA10 GLN 13 HG2 0.12 -0.01 0.04 -0.04 2.40 2.51 1xhsA10 GLN 13 HG3 0.04 0.33 0.12 -0.04 2.39 2.84 1xhsA10 GLN 13 HE21 0.07 0.02 -0.11 -0.04 6.97 6.91 1xhsA10 GLN 13 HE22 0.06 -0.04 -0.09 -0.04 7.69 7.57 1xhsA10 GLY 14 H -0.20 0.57 -0.54 -0.55 8.43 7.71 1xhsA10 GLY 14 HA2 -0.38 0.15 0.16 -0.51 4.01 3.43 1xhsA10 GLY 14 HA3 -0.21 -0.04 0.13 -0.51 4.01 3.38 1xhsA10 ASN 15 H -1.62 0.48 0.30 -0.55 8.53 7.15 1xhsA10 ASN 15 HA -1.43 0.05 0.27 -0.75 4.76 2.89 1xhsA10 ASN 15 HB2 -0.46 0.20 -0.41 -0.04 2.88 2.17 1xhsA10 ASN 15 HB3 -0.37 -0.04 0.07 -0.04 2.79 2.41 1xhsA10 ASN 15 HD21 -0.28 -0.02 0.00 -0.04 7.03 6.69 1xhsA10 ASN 15 HD22 -0.30 0.05 -0.01 -0.04 7.74 7.45 1xhsA10 SER 16 H -1.17 0.01 -0.64 -0.55 8.46 6.12 1xhsA10 SER 16 HA -0.03 0.03 0.40 -0.75 4.49 4.14 1xhsA10 SER 16 HB2 -0.25 0.34 0.05 -0.04 3.95 4.06 1xhsA10 SER 16 HB3 -0.27 0.13 0.01 -0.04 3.93 3.76 1xhsA10 HIS 17 H -0.27 0.28 -0.18 -0.55 8.41 7.70 1xhsA10 HIS 17 HA -0.10 0.45 0.20 -0.75 4.63 4.42 1xhsA10 HIS 17 HB2 -0.20 0.08 0.13 -0.04 3.26 3.23 1xhsA10 HIS 17 HB3 -0.23 -0.17 0.08 -0.04 3.20 2.84 1xhsA10 HIS 17 HD2 -0.07 -0.36 0.13 -0.04 6.97 6.62 1xhsA10 HIS 17 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.64 1xhsA10 TRP 18 H -0.12 -0.03 -1.16 -0.55 7.97 6.12 1xhsA10 TRP 18 HA -0.04 0.06 0.41 -0.75 4.62 4.30 1xhsA10 TRP 18 HB2 -0.06 -0.06 -0.00 -0.04 3.23 3.07 1xhsA10 TRP 18 HB3 -0.05 0.03 -0.06 -0.04 3.23 3.10 1xhsA10 TRP 18 HD1 -0.03 0.00 0.07 -0.04 7.22 7.22 1xhsA10 TRP 18 HE1 -0.05 0.02 0.05 -0.04 10.20 10.18 1xhsA10 TRP 18 HE3 -0.05 0.02 -0.17 -0.04 7.59 7.35 1xhsA10 TRP 18 HZ2 -0.16 0.06 0.02 -0.04 7.44 7.32 1xhsA10 TRP 18 HZ3 -0.07 0.10 -0.27 -0.04 7.13 6.86 1xhsA10 TRP 18 HH2 -0.19 0.06 -0.04 -0.04 7.19 6.98 1xhsA10 MET 19 H 0.15 -0.03 -0.11 -0.55 8.47 7.93 1xhsA10 MET 19 HA -0.04 0.24 0.72 -0.75 4.52 4.68 1xhsA10 MET 19 HB2 0.04 -0.16 0.08 -0.04 2.15 2.06 1xhsA10 MET 19 HB3 -0.00 0.00 0.01 -0.04 2.03 2.00 1xhsA10 MET 19 HG2 0.03 0.22 -0.02 -0.04 2.63 2.82 1xhsA10 MET 19 HG3 0.03 -0.06 -0.16 -0.04 2.56 2.33 1xhsA10 MET 19 HE3 -0.00 -0.03 -0.03 -0.04 2.10 2.00 1xhsA10 THR 20 H 0.04 -0.07 0.10 -0.55 8.28 7.80 1xhsA10 THR 20 HA -0.04 0.18 0.65 -0.75 4.39 4.43 1xhsA10 THR 20 HB 0.02 0.10 0.11 -0.04 4.32 4.50 1xhsA10 THR 20 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1xhsA10 ASN 21 H -0.01 0.02 -0.03 -0.55 8.53 7.96 1xhsA10 ASN 21 HA 0.06 0.15 0.66 -0.75 4.76 4.87 1xhsA10 ASN 21 HB2 0.00 -0.13 0.14 -0.04 2.88 2.86 1xhsA10 ASN 21 HB3 0.05 0.04 0.03 -0.04 2.79 2.86 1xhsA10 ASN 21 HD21 -0.00 -0.13 -0.13 -0.04 7.03 6.73 1xhsA10 ASN 21 HD22 -0.01 0.12 -0.16 -0.04 7.74 7.65 1xhsA10 ALA 22 H -0.03 0.14 0.04 -0.55 8.40 8.01 1xhsA10 ALA 22 HA -0.12 0.06 0.47 -0.75 4.34 3.99 1xhsA10 ALA 22 HB3 -0.48 0.07 -0.14 -0.04 1.41 0.81 1xhsA10 GLN 23 H 0.10 0.41 0.18 -0.55 8.47 8.61 1xhsA10 GLN 23 HA 0.07 0.18 0.88 -0.75 4.36 4.74 1xhsA10 GLN 23 HB2 0.05 -0.01 0.13 -0.04 2.15 2.27 1xhsA10 GLN 23 HB3 0.08 0.04 0.30 -0.04 2.02 2.40 1xhsA10 GLN 23 HG2 0.05 0.06 -0.20 -0.04 2.40 2.27 1xhsA10 GLN 23 HG3 0.04 0.01 0.04 -0.04 2.39 2.44 1xhsA10 GLN 23 HE21 0.03 0.06 -0.05 -0.04 6.97 6.97 1xhsA10 GLN 23 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1xhsA10 LEU 24 H 0.13 0.19 -0.06 -0.55 8.37 8.09 1xhsA10 LEU 24 HA -0.02 -0.00 0.38 -0.75 4.35 3.96 1xhsA10 LEU 24 HB2 0.19 -0.00 0.04 -0.04 1.64 1.82 1xhsA10 LEU 24 HB3 0.03 0.03 0.11 -0.04 1.64 1.77 1xhsA10 LEU 24 HG -0.15 0.06 -0.37 -0.04 1.64 1.14 1xhsA10 LEU 24 HD13 -0.49 -0.01 -0.08 -0.04 0.93 0.31 1xhsA10 LEU 24 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1xhsA10 LEU 25 H -0.22 0.36 0.45 -0.55 8.37 8.42 1xhsA10 LEU 25 HA -0.07 0.13 0.82 -0.75 4.35 4.47 1xhsA10 LEU 25 HB2 -0.23 0.12 0.09 -0.04 1.64 1.58 1xhsA10 LEU 25 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.57 1xhsA10 LEU 25 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 1xhsA10 LEU 25 HD13 0.05 0.01 -0.14 -0.04 0.93 0.82 1xhsA10 LEU 25 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 1xhsA10 GLY 26 H -0.54 0.32 0.20 -0.55 8.43 7.86 1xhsA10 GLY 26 HA2 -0.33 -0.03 0.27 -0.51 4.01 3.40 1xhsA10 GLY 26 HA3 -1.09 0.21 0.60 -0.51 4.01 3.22 1xhsA10 ASP 27 H -0.14 0.13 0.16 -0.55 8.40 8.00 1xhsA10 ASP 27 HA -0.13 -0.06 0.86 -0.75 4.63 4.54 1xhsA10 ASP 27 HB2 0.03 0.10 0.09 -0.04 2.71 2.89 1xhsA10 ASP 27 HB3 -0.06 -0.03 0.11 -0.04 2.70 2.68 1xhsA10 PHE 28 H 0.15 0.73 0.30 -0.55 8.34 8.97 1xhsA10 PHE 28 HA 0.17 0.08 0.70 -0.75 4.62 4.81 1xhsA10 PHE 28 HB2 0.42 0.10 -0.32 -0.04 3.15 3.32 1xhsA10 PHE 28 HB3 0.29 -0.06 -0.06 -0.04 3.06 3.19 1xhsA10 PHE 28 HD2 0.16 -0.02 -0.08 -0.04 7.28 7.29 1xhsA10 PHE 28 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.22 1xhsA10 PHE 28 HZ -0.01 0.03 -0.08 -0.04 7.32 7.22 1xhsA10 SER 29 H 0.15 0.14 0.10 -0.55 8.46 8.30 1xhsA10 SER 29 HA -0.01 0.34 1.03 -0.75 4.49 5.10 1xhsA10 SER 29 HB2 -0.25 0.04 -0.35 -0.04 3.95 3.36 1xhsA10 SER 29 HB3 -0.09 -0.09 0.01 -0.04 3.93 3.72 1xhsA10 ILE 30 H -0.12 0.45 0.22 -0.55 8.25 8.25 1xhsA10 ILE 30 HA -0.30 0.13 0.78 -0.75 4.18 4.03 1xhsA10 ILE 30 HB -0.12 0.12 -0.04 -0.04 1.89 1.80 1xhsA10 ILE 30 HG12 -0.26 0.06 0.13 -0.04 1.49 1.37 1xhsA10 ILE 30 HG13 -0.17 -0.05 0.01 -0.04 1.21 0.96 1xhsA10 ILE 30 HG23 -1.07 0.02 -0.19 -0.04 0.93 -0.35 1xhsA10 ILE 30 HD13 -1.18 0.00 -0.11 -0.04 0.88 -0.44 1xhsA10 ASP 31 H -0.01 0.15 0.19 -0.55 8.40 8.18 1xhsA10 ASP 31 HA 0.01 0.21 0.73 -0.75 4.63 4.82 1xhsA10 ASP 31 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 1xhsA10 ASP 31 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1xhsA10 ASN 32 H -0.05 0.07 0.19 -0.55 8.53 8.19 1xhsA10 ASN 32 HA -0.14 0.03 0.31 -0.75 4.76 4.21 1xhsA10 ASN 32 HB2 -0.34 0.30 0.29 -0.04 2.88 3.09 1xhsA10 ASN 32 HB3 -0.32 0.01 0.28 -0.04 2.79 2.72 1xhsA10 ASN 32 HD21 -0.07 0.07 -0.49 -0.04 7.03 6.50 1xhsA10 ASN 32 HD22 -0.05 -0.01 -0.09 -0.04 7.74 7.55 1xhsA10 TYR 33 H 0.02 0.74 0.04 -0.55 8.29 8.54 1xhsA10 TYR 33 HA -0.01 0.11 0.84 -0.75 4.56 4.75 1xhsA10 TYR 33 HB2 -0.05 0.01 -0.13 -0.04 3.06 2.86 1xhsA10 TYR 33 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.85 1xhsA10 TYR 33 HD2 -0.07 -0.01 -0.61 -0.04 7.15 6.41 1xhsA10 TYR 33 HE2 -0.08 -0.02 -0.10 -0.04 6.85 6.61 1xhsA10 GLN 34 H 0.13 0.71 0.19 -0.55 8.47 8.95 1xhsA10 GLN 34 HA 0.03 0.15 0.78 -0.75 4.36 4.57 1xhsA10 GLN 34 HB2 -0.06 0.03 -0.13 -0.04 2.15 1.95 1xhsA10 GLN 34 HB3 -0.14 0.04 -0.11 -0.04 2.02 1.77 1xhsA10 GLN 34 HG2 -0.02 0.05 -0.28 -0.04 2.40 2.11 1xhsA10 GLN 34 HG3 -0.01 -0.20 -0.77 -0.04 2.39 1.37 1xhsA10 GLN 34 HE21 -0.05 -0.09 -0.13 -0.04 6.97 6.66 1xhsA10 GLN 34 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.57 1xhsA10 LEU 35 H -0.03 0.36 0.25 -0.55 8.37 8.41 1xhsA10 LEU 35 HA 0.14 0.24 0.97 -0.75 4.35 4.95 1xhsA10 LEU 35 HB2 0.19 -0.01 -0.14 -0.04 1.64 1.64 1xhsA10 LEU 35 HB3 0.17 -0.11 0.05 -0.04 1.64 1.71 1xhsA10 LEU 35 HG 0.40 0.11 -0.21 -0.04 1.64 1.90 1xhsA10 LEU 35 HD13 0.40 0.05 -0.16 -0.04 0.93 1.18 1xhsA10 LEU 35 HD23 0.53 0.01 -0.26 -0.04 0.89 1.13 1xhsA10 TYR 36 H 0.36 0.97 0.49 -0.55 8.29 9.56 1xhsA10 TYR 36 HA 0.09 0.17 1.03 -0.75 4.56 5.10 1xhsA10 TYR 36 HB2 0.14 0.03 0.12 -0.04 3.06 3.31 1xhsA10 TYR 36 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.91 1xhsA10 TYR 36 HD2 0.05 0.09 -0.19 -0.04 7.15 7.06 1xhsA10 TYR 36 HE2 0.02 0.02 -0.21 -0.04 6.85 6.64 1xhsA10 SER 37 H 0.16 0.84 0.35 -0.55 8.46 9.27 1xhsA10 SER 37 HA 0.24 0.16 1.01 -0.75 4.49 5.14 1xhsA10 SER 37 HB2 0.02 -0.04 0.27 -0.04 3.95 4.16 1xhsA10 SER 37 HB3 -0.03 0.00 0.11 -0.04 3.93 3.97 1xhsA10 LEU 38 H 0.18 0.38 0.07 -0.55 8.37 8.45 1xhsA10 LEU 38 HA 0.06 0.22 0.95 -0.75 4.35 4.83 1xhsA10 LEU 38 HB2 0.03 0.01 0.21 -0.04 1.64 1.85 1xhsA10 LEU 38 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 1xhsA10 LEU 38 HG -0.03 0.23 0.00 -0.04 1.64 1.80 1xhsA10 LEU 38 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 1xhsA10 LEU 38 HD23 0.25 -0.05 -0.19 -0.04 0.89 0.86 1xhsA10 GLY 39 H 0.08 0.05 -0.11 -0.55 8.43 7.89 1xhsA10 GLY 39 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 1xhsA10 GLY 39 HA3 -0.09 0.12 0.30 -0.51 4.01 3.83 1xhsA10 HIS 40 H -0.10 0.59 0.31 -0.55 8.41 8.67 1xhsA10 HIS 40 HA -0.02 0.02 0.37 -0.75 4.63 4.24 1xhsA10 HIS 40 HB2 -0.74 -0.02 0.10 -0.04 3.26 2.56 1xhsA10 HIS 40 HB3 -0.09 0.00 0.01 -0.04 3.20 3.08 1xhsA10 HIS 40 HD2 0.03 -0.01 0.04 -0.04 6.97 6.99 1xhsA10 HIS 40 HE1 -0.03 -0.01 0.06 -0.04 7.75 7.73 1xhsA10 TYR 41 H -0.21 0.14 -0.29 -0.55 8.29 7.38 1xhsA10 TYR 41 HA 0.11 0.15 0.50 -0.75 4.56 4.57 1xhsA10 TYR 41 HB2 0.04 0.11 0.07 -0.04 3.06 3.24 1xhsA10 TYR 41 HB3 0.09 0.08 -0.04 -0.04 2.98 3.07 1xhsA10 TYR 41 HD2 0.15 0.13 -0.31 -0.04 7.15 7.08 1xhsA10 TYR 41 HE2 0.21 -0.01 -0.07 -0.04 6.85 6.93 1xhsA10 PRO 42 HA 0.43 0.13 0.77 -0.51 4.44 5.26 1xhsA10 PRO 42 HB2 0.21 0.06 0.03 -0.04 2.28 2.55 1xhsA10 PRO 42 HB3 0.23 -0.01 0.15 -0.04 2.02 2.35 1xhsA10 PRO 42 HG2 -0.55 0.14 0.09 -0.04 2.03 1.66 1xhsA10 PRO 42 HG3 -0.62 -0.03 0.08 -0.04 2.03 1.42 1xhsA10 PRO 42 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 1xhsA10 PRO 42 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 1xhsA10 GLY 43 H 0.46 0.38 0.30 -0.55 8.43 9.02 1xhsA10 GLY 43 HA2 0.42 0.21 0.63 -0.51 4.01 4.75 1xhsA10 GLY 43 HA3 0.39 -0.01 0.35 -0.51 4.01 4.24 1xhsA10 ALA 44 H 0.04 0.38 0.32 -0.55 8.40 8.60 1xhsA10 ALA 44 HA 0.26 0.22 1.21 -0.75 4.34 5.27 1xhsA10 ALA 44 HB3 -0.09 0.00 -0.04 -0.04 1.41 1.25 1xhsA10 VAL 45 H 0.22 0.58 0.34 -0.55 8.24 8.83 1xhsA10 VAL 45 HA 0.24 0.14 0.63 -0.75 4.13 4.38 1xhsA10 VAL 45 HB 0.28 0.14 0.09 -0.04 2.12 2.58 1xhsA10 VAL 45 HG13 0.52 -0.02 -0.23 -0.04 0.97 1.20 1xhsA10 VAL 45 HG23 0.33 0.00 -0.23 -0.04 0.95 1.01 1xhsA10 PRO 46 HA -0.23 0.22 0.76 -0.51 4.44 4.67 1xhsA10 PRO 46 HB2 -0.06 0.05 0.04 -0.04 2.28 2.26 1xhsA10 PRO 46 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 1xhsA10 PRO 46 HG2 0.08 0.03 0.14 -0.04 2.03 2.24 1xhsA10 PRO 46 HG3 0.09 0.05 0.09 -0.04 2.03 2.22 1xhsA10 PRO 46 HD2 0.18 0.11 0.25 -0.04 3.68 4.18 1xhsA10 PRO 46 HD3 0.22 0.12 0.13 -0.04 3.65 4.09 1xhsA10 GLY 47 H -0.21 0.80 -0.02 -0.55 8.43 8.46 1xhsA10 GLY 47 HA2 -0.03 0.12 0.41 -0.51 4.01 4.01 1xhsA10 GLY 47 HA3 -0.01 -0.07 0.16 -0.51 4.01 3.57 1xhsA10 ASN 48 H -0.02 0.18 -0.22 -0.55 8.53 7.93 1xhsA10 ASN 48 HA -0.06 0.07 0.75 -0.75 4.76 4.77 1xhsA10 ASN 48 HB2 -0.03 0.07 -0.14 -0.04 2.88 2.75 1xhsA10 ASN 48 HB3 -0.02 0.01 0.12 -0.04 2.79 2.85 1xhsA10 ASN 48 HD21 -0.03 0.07 0.07 -0.04 7.03 7.10 1xhsA10 ASN 48 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1xhsA10 GLY 49 H -0.03 0.02 0.13 -0.55 8.43 8.01 1xhsA10 GLY 49 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1xhsA10 GLY 49 HA3 0.02 0.08 0.36 -0.51 4.01 3.95 1xhsA10 THR 50 H 0.01 0.34 0.23 -0.55 8.28 8.31 1xhsA10 THR 50 HA -0.01 0.29 0.86 -0.75 4.39 4.78 1xhsA10 THR 50 HB -0.09 -0.00 0.11 -0.04 4.32 4.29 1xhsA10 THR 50 HG23 -0.12 -0.02 -0.43 -0.04 1.22 0.61 1xhsA10 VAL 51 H 0.03 0.80 0.18 -0.55 8.24 8.70 1xhsA10 VAL 51 HA 0.12 0.20 0.52 -0.75 4.13 4.21 1xhsA10 VAL 51 HB 0.14 -0.04 0.11 -0.04 2.12 2.29 1xhsA10 VAL 51 HG13 0.26 -0.01 -0.25 -0.04 0.97 0.93 1xhsA10 VAL 51 HG23 0.13 0.01 -0.29 -0.04 0.95 0.77 1xhsA10 HIS 52 H 0.23 0.59 0.35 -0.55 8.41 9.04 1xhsA10 HIS 52 HA 0.07 0.02 0.57 -0.75 4.63 4.53 1xhsA10 HIS 52 HB2 0.10 -0.14 0.33 -0.04 3.26 3.51 1xhsA10 HIS 52 HB3 0.05 -0.00 0.08 -0.04 3.20 3.28 1xhsA10 HIS 52 HD2 0.08 0.01 -0.05 -0.04 6.97 6.97 1xhsA10 HIS 52 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1xhsA10 GLY 53 H 0.07 0.29 0.23 -0.55 8.43 8.47 1xhsA10 GLY 53 HA2 -0.21 0.23 1.00 -0.51 4.01 4.52 1xhsA10 GLY 53 HA3 -0.72 0.03 0.22 -0.51 4.01 3.04 1xhsA10 GLU 54 H -0.33 0.56 0.31 -0.55 8.60 8.59 1xhsA10 GLU 54 HA -0.17 -0.01 1.07 -0.75 4.29 4.42 1xhsA10 GLU 54 HB2 -0.14 0.04 0.08 -0.04 2.09 2.03 1xhsA10 GLU 54 HB3 -0.65 0.02 -0.08 -0.04 1.99 1.23 1xhsA10 GLU 54 HG2 -0.10 -0.04 -0.04 -0.04 2.34 2.12 1xhsA10 GLU 54 HG3 -0.06 -0.00 -0.29 -0.04 2.34 1.94 1xhsA10 VAL 55 H -0.25 0.55 0.27 -0.55 8.24 8.26 1xhsA10 VAL 55 HA 0.03 0.21 0.91 -0.75 4.13 4.52 1xhsA10 VAL 55 HB -0.26 0.05 0.16 -0.04 2.12 2.03 1xhsA10 VAL 55 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.82 1xhsA10 VAL 55 HG23 0.39 -0.02 -0.11 -0.04 0.95 1.16 1xhsA10 TYR 56 H 0.11 0.68 0.44 -0.55 8.29 8.97 1xhsA10 TYR 56 HA -0.02 0.09 1.04 -0.75 4.56 4.91 1xhsA10 TYR 56 HB2 0.00 0.10 0.08 -0.04 3.06 3.20 1xhsA10 TYR 56 HB3 0.00 -0.05 -0.03 -0.04 2.98 2.86 1xhsA10 TYR 56 HD2 -0.07 0.03 -0.23 -0.04 7.15 6.85 1xhsA10 TYR 56 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.63 1xhsA10 ARG 57 H 0.21 0.34 0.25 -0.55 8.46 8.71 1xhsA10 ARG 57 HA 0.13 0.26 0.95 -0.75 4.34 4.93 1xhsA10 ARG 57 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 1xhsA10 ARG 57 HB3 0.09 -0.02 0.27 -0.04 1.80 2.09 1xhsA10 ARG 57 HG2 0.08 0.10 -0.04 -0.04 1.67 1.78 1xhsA10 ARG 57 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 1xhsA10 ARG 57 HD2 0.06 -0.09 -0.05 -0.04 3.22 3.10 1xhsA10 ARG 57 HD3 0.07 0.05 -0.58 -0.04 3.22 2.71 1xhsA10 ILE 58 H 0.13 0.74 0.22 -0.55 8.25 8.80 1xhsA10 ILE 58 HA 0.07 0.05 0.81 -0.75 4.18 4.35 1xhsA10 ILE 58 HB 0.11 -0.16 0.16 -0.04 1.89 1.96 1xhsA10 ILE 58 HG12 0.22 -0.03 -0.05 -0.04 1.49 1.59 1xhsA10 ILE 58 HG13 0.17 0.08 0.04 -0.04 1.21 1.46 1xhsA10 ILE 58 HG23 0.06 -0.04 -0.15 -0.04 0.93 0.76 1xhsA10 ILE 58 HD13 0.14 0.01 -0.19 -0.04 0.88 0.80 1xhsA10 ASP 59 H 0.06 0.01 0.14 -0.55 8.40 8.06 1xhsA10 ASP 59 HA 0.04 0.07 0.53 -0.75 4.63 4.51 1xhsA10 ASP 59 HB2 0.03 0.09 0.15 -0.04 2.71 2.94 1xhsA10 ASP 59 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 1xhsA10 ASN 60 H 0.04 0.12 0.25 -0.55 8.53 8.39 1xhsA10 ASN 60 HA 0.07 0.36 0.51 -0.75 4.76 4.95 1xhsA10 ASN 60 HB2 0.04 -0.08 0.17 -0.04 2.88 2.98 1xhsA10 ASN 60 HB3 0.06 -0.00 0.07 -0.04 2.79 2.87 1xhsA10 ASN 60 HD21 0.07 -0.02 0.05 -0.04 7.03 7.08 1xhsA10 ASN 60 HD22 0.07 0.02 0.05 -0.04 7.74 7.84 1xhsA10 ALA 61 H 0.02 0.10 -0.03 -0.55 8.40 7.94 1xhsA10 ALA 61 HA -0.01 0.12 0.39 -0.75 4.34 4.09 1xhsA10 ALA 61 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1xhsA10 THR 62 H -0.00 0.05 -0.30 -0.55 8.28 7.47 1xhsA10 THR 62 HA -0.06 0.08 0.38 -0.75 4.39 4.04 1xhsA10 THR 62 HB 0.03 0.23 0.03 -0.04 4.32 4.56 1xhsA10 THR 62 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1xhsA10 LEU 63 H -0.01 0.31 -0.51 -0.55 8.37 7.62 1xhsA10 LEU 63 HA -0.11 0.03 0.37 -0.75 4.35 3.88 1xhsA10 LEU 63 HB2 0.06 0.18 0.07 -0.04 1.64 1.91 1xhsA10 LEU 63 HB3 0.02 0.13 0.19 -0.04 1.64 1.94 1xhsA10 LEU 63 HG 0.16 0.02 -0.12 -0.04 1.64 1.67 1xhsA10 LEU 63 HD13 -0.25 -0.02 -0.22 -0.04 0.93 0.40 1xhsA10 LEU 63 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.81 1xhsA10 ALA 64 H -0.04 0.68 0.05 -0.55 8.40 8.54 1xhsA10 ALA 64 HA -0.11 0.01 0.35 -0.75 4.34 3.84 1xhsA10 ALA 64 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1xhsA10 GLU 65 H -0.09 0.44 -0.50 -0.55 8.60 7.90 1xhsA10 GLU 65 HA -0.08 0.07 0.49 -0.75 4.29 4.01 1xhsA10 GLU 65 HB2 -0.07 0.01 0.04 -0.04 2.09 2.03 1xhsA10 GLU 65 HB3 -0.11 0.05 0.13 -0.04 1.99 2.01 1xhsA10 GLU 65 HG2 -0.11 0.01 -0.22 -0.04 2.34 1.98 1xhsA10 GLU 65 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.22 1xhsA10 LEU 66 H -0.20 0.61 -0.02 -0.55 8.37 8.22 1xhsA10 LEU 66 HA -0.26 0.04 0.45 -0.75 4.35 3.82 1xhsA10 LEU 66 HB2 -0.50 0.07 0.16 -0.04 1.64 1.33 1xhsA10 LEU 66 HB3 -0.37 0.06 0.18 -0.04 1.64 1.48 1xhsA10 LEU 66 HG -0.58 -0.01 0.04 -0.04 1.64 1.04 1xhsA10 LEU 66 HD13 -1.61 -0.01 -0.03 -0.04 0.93 -0.76 1xhsA10 LEU 66 HD23 -0.42 -0.02 -0.22 -0.04 0.89 0.19 1xhsA10 ASP 67 H -0.18 0.79 -0.08 -0.55 8.40 8.38 1xhsA10 ASP 67 HA -0.09 -0.04 0.30 -0.75 4.63 4.05 1xhsA10 ASP 67 HB2 -0.22 0.11 0.06 -0.04 2.71 2.62 1xhsA10 ASP 67 HB3 -0.20 0.06 0.05 -0.04 2.70 2.57 1xhsA10 ALA 68 H -0.12 0.44 -0.29 -0.55 8.40 7.89 1xhsA10 ALA 68 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1xhsA10 ALA 68 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 1xhsA10 LEU 69 H -0.11 0.28 -0.45 -0.55 8.37 7.55 1xhsA10 LEU 69 HA -0.07 0.09 0.60 -0.75 4.35 4.22 1xhsA10 LEU 69 HB2 -0.12 0.10 0.20 -0.04 1.64 1.78 1xhsA10 LEU 69 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.44 1xhsA10 LEU 69 HG -0.08 0.02 -0.01 -0.04 1.64 1.54 1xhsA10 LEU 69 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1xhsA10 LEU 69 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1xhsA10 ARG 70 H -0.11 0.73 0.11 -0.55 8.46 8.64 1xhsA10 ARG 70 HA -0.07 0.09 0.34 -0.75 4.34 3.95 1xhsA10 ARG 70 HB2 -0.13 -0.03 0.08 -0.04 1.90 1.77 1xhsA10 ARG 70 HB3 -0.10 -0.02 0.05 -0.04 1.80 1.69 1xhsA10 ARG 70 HG2 0.27 -0.05 -0.18 -0.04 1.67 1.67 1xhsA10 ARG 70 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1xhsA10 ARG 70 HD2 -0.14 -0.00 -0.02 -0.04 3.22 3.02 1xhsA10 ARG 70 HD3 -0.15 -0.03 -0.06 -0.04 3.22 2.94 1xhsA10 THR 71 H -0.04 0.24 -0.02 -0.55 8.28 7.92 1xhsA10 THR 71 HA -0.03 -0.03 0.81 -0.75 4.39 4.38 1xhsA10 THR 71 HB 0.02 0.05 0.07 -0.04 4.32 4.42 1xhsA10 THR 71 HG23 0.35 -0.01 -0.05 -0.04 1.22 1.47 1xhsA10 ARG 72 H -0.05 0.34 0.10 -0.55 8.46 8.29 1xhsA10 ARG 72 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 1xhsA10 ARG 72 HB2 -0.06 0.29 -0.09 -0.04 1.90 2.01 1xhsA10 ARG 72 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 1xhsA10 ARG 72 HG2 -0.04 -0.03 -0.15 -0.04 1.67 1.42 1xhsA10 ARG 72 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.58 1xhsA10 ARG 72 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.08 1xhsA10 ARG 72 HD3 -0.04 0.19 0.05 -0.04 3.22 3.37 1xhsA10 GLY 73 H -0.05 0.49 0.45 -0.55 8.43 8.78 1xhsA10 GLY 73 HA2 -0.03 0.09 0.62 -0.51 4.01 4.18 1xhsA10 GLY 73 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 1xhsA10 GLY 74 H -0.07 0.16 0.04 -0.55 8.43 8.01 1xhsA10 GLY 74 HA2 -0.03 0.11 0.15 -0.51 4.01 3.73 1xhsA10 GLY 74 HA3 -0.05 0.16 0.66 -0.51 4.01 4.27 1xhsA10 GLU 75 H -0.16 0.20 0.24 -0.55 8.60 8.34 1xhsA10 GLU 75 HA -0.23 0.19 0.77 -0.75 4.29 4.27 1xhsA10 GLU 75 HB2 -0.28 0.08 0.22 -0.04 2.09 2.06 1xhsA10 GLU 75 HB3 -0.74 0.03 0.10 -0.04 1.99 1.34 1xhsA10 GLU 75 HG2 -0.82 -0.09 -0.05 -0.04 2.34 1.33 1xhsA10 GLU 75 HG3 -0.25 -0.00 0.09 -0.04 2.34 2.13 1xhsA10 TYR 76 H -0.13 0.09 0.00 -0.55 8.29 7.70 1xhsA10 TYR 76 HA 0.03 0.19 0.50 -0.75 4.56 4.53 1xhsA10 TYR 76 HB2 0.36 -0.08 -0.21 -0.04 3.06 3.08 1xhsA10 TYR 76 HB3 0.22 0.08 -0.22 -0.04 2.98 3.01 1xhsA10 TYR 76 HD2 0.09 -0.06 -0.14 -0.04 7.15 7.00 1xhsA10 TYR 76 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.63 1xhsA10 ALA 77 H 0.13 0.80 0.10 -0.55 8.40 8.88 1xhsA10 ALA 77 HA 0.04 0.12 0.73 -0.75 4.34 4.48 1xhsA10 ALA 77 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1xhsA10 ARG 78 H 0.01 0.23 0.10 -0.55 8.46 8.26 1xhsA10 ARG 78 HA -0.21 0.08 0.56 -0.75 4.34 4.02 1xhsA10 ARG 78 HB2 0.04 0.04 0.17 -0.04 1.90 2.11 1xhsA10 ARG 78 HB3 0.23 -0.04 -0.02 -0.04 1.80 1.92 1xhsA10 ARG 78 HG2 -0.65 -0.03 -0.09 -0.04 1.67 0.86 1xhsA10 ARG 78 HG3 -0.13 0.05 -0.08 -0.04 1.67 1.47 1xhsA10 ARG 78 HD2 -0.61 -0.02 -0.02 -0.04 3.22 2.52 1xhsA10 ARG 78 HD3 -0.27 -0.06 -0.03 -0.04 3.22 2.83 1xhsA10 GLN 79 H -0.00 0.89 0.36 -0.55 8.47 9.17 1xhsA10 GLN 79 HA 0.03 0.14 0.87 -0.75 4.36 4.64 1xhsA10 GLN 79 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1xhsA10 GLN 79 HB3 -0.05 -0.02 0.23 -0.04 2.02 2.15 1xhsA10 GLN 79 HG2 -0.04 -0.03 -0.24 -0.04 2.40 2.06 1xhsA10 GLN 79 HG3 0.01 0.02 -0.03 -0.04 2.39 2.36 1xhsA10 GLN 79 HE21 0.22 -0.01 -0.03 -0.04 6.97 7.11 1xhsA10 GLN 79 HE22 0.08 0.01 -0.04 -0.04 7.69 7.70 1xhsA10 LEU 80 H -0.05 0.25 0.06 -0.55 8.37 8.08 1xhsA10 LEU 80 HA -0.38 0.11 0.69 -0.75 4.35 4.02 1xhsA10 LEU 80 HB2 -0.84 -0.01 0.03 -0.04 1.64 0.78 1xhsA10 LEU 80 HB3 -0.31 0.00 0.14 -0.04 1.64 1.44 1xhsA10 LEU 80 HG -0.42 0.03 -0.30 -0.04 1.64 0.91 1xhsA10 LEU 80 HD13 -1.48 0.04 -0.25 -0.04 0.93 -0.80 1xhsA10 LEU 80 HD23 -0.46 -0.00 -0.07 -0.04 0.89 0.31 1xhsA10 ILE 81 H -0.18 0.62 0.42 -0.55 8.25 8.56 1xhsA10 ILE 81 HA -0.08 0.16 0.89 -0.75 4.18 4.41 1xhsA10 ILE 81 HB -0.02 0.02 -0.08 -0.04 1.89 1.77 1xhsA10 ILE 81 HG12 -0.12 0.13 0.07 -0.04 1.49 1.53 1xhsA10 ILE 81 HG13 -0.02 -0.14 -0.02 -0.04 1.21 0.98 1xhsA10 ILE 81 HG23 -0.14 0.04 -0.16 -0.04 0.93 0.62 1xhsA10 ILE 81 HD13 -0.28 -0.01 -0.16 -0.04 0.88 0.39 1xhsA10 GLN 82 H -0.05 0.18 0.13 -0.55 8.47 8.19 1xhsA10 GLN 82 HA -0.08 0.12 1.00 -0.75 4.36 4.65 1xhsA10 GLN 82 HB2 -0.05 -0.04 0.18 -0.04 2.15 2.20 1xhsA10 GLN 82 HB3 -0.07 0.13 0.10 -0.04 2.02 2.14 1xhsA10 GLN 82 HG2 -0.07 -0.01 0.03 -0.04 2.40 2.30 1xhsA10 GLN 82 HG3 -0.06 -0.00 0.03 -0.04 2.39 2.31 1xhsA10 GLN 82 HE21 -0.11 -0.03 -0.07 -0.04 6.97 6.71 1xhsA10 GLN 82 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 1xhsA10 THR 83 H -0.05 0.22 -0.21 -0.55 8.28 7.69 1xhsA10 THR 83 HA -0.27 0.25 0.58 -0.75 4.39 4.19 1xhsA10 THR 83 HB -0.18 0.08 -0.07 -0.04 4.32 4.11 1xhsA10 THR 83 HG23 0.24 0.05 -0.30 -0.04 1.22 1.17 1xhsA10 PRO 84 HA -0.33 0.12 0.45 -0.51 4.44 4.18 1xhsA10 PRO 84 HB2 -1.05 0.05 -0.04 -0.04 2.28 1.21 1xhsA10 PRO 84 HB3 -0.43 0.04 0.12 -0.04 2.02 1.71 1xhsA10 PRO 84 HG2 -0.66 0.05 0.03 -0.04 2.03 1.42 1xhsA10 PRO 84 HG3 -0.45 0.06 0.05 -0.04 2.03 1.64 1xhsA10 PRO 84 HD2 -1.00 0.11 0.07 -0.04 3.68 2.81 1xhsA10 PRO 84 HD3 -1.00 0.18 0.14 -0.04 3.65 2.93 1xhsA10 TYR 85 H -0.19 -0.07 -1.02 -0.55 8.29 6.45 1xhsA10 TYR 85 HA -0.06 0.25 0.76 -0.75 4.56 4.76 1xhsA10 TYR 85 HB2 -0.04 -0.06 -0.14 -0.04 3.06 2.78 1xhsA10 TYR 85 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 1xhsA10 TYR 85 HD2 -0.07 0.01 -0.15 -0.04 7.15 6.89 1xhsA10 TYR 85 HE2 -0.04 0.02 -0.14 -0.04 6.85 6.65 1xhsA10 GLY 86 H -0.08 0.49 -0.30 -0.55 8.43 7.98 1xhsA10 GLY 86 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 1xhsA10 GLY 86 HA3 0.01 0.20 0.92 -0.51 4.01 4.62 1xhsA10 SER 87 H 0.01 0.37 -0.01 -0.55 8.46 8.29 1xhsA10 SER 87 HA -0.07 0.14 0.90 -0.75 4.49 4.70 1xhsA10 SER 87 HB2 -0.10 0.11 -0.32 -0.04 3.95 3.60 1xhsA10 SER 87 HB3 -0.09 -0.04 -0.09 -0.04 3.93 3.66 1xhsA10 ALA 88 H -0.12 0.73 0.30 -0.55 8.40 8.77 1xhsA10 ALA 88 HA 0.02 0.30 0.63 -0.75 4.34 4.53 1xhsA10 ALA 88 HB3 0.19 -0.02 -0.32 -0.04 1.41 1.22 1xhsA10 TRP 89 H 0.29 0.48 0.28 -0.55 7.97 8.47 1xhsA10 TRP 89 HA -0.04 0.09 0.67 -0.75 4.62 4.58 1xhsA10 TRP 89 HB2 0.15 -0.01 0.18 -0.04 3.23 3.52 1xhsA10 TRP 89 HB3 -0.23 0.01 -0.08 -0.04 3.23 2.89 1xhsA10 TRP 89 HD1 0.09 0.15 0.02 -0.04 7.22 7.44 1xhsA10 TRP 89 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 1xhsA10 TRP 89 HE3 -0.18 -0.04 -0.22 -0.04 7.59 7.10 1xhsA10 TRP 89 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 1xhsA10 TRP 89 HZ3 -0.07 0.09 -0.08 -0.04 7.13 7.03 1xhsA10 TRP 89 HH2 -0.02 0.03 -0.03 -0.04 7.19 7.12 1xhsA10 MET 90 H 0.06 0.61 0.21 -0.55 8.47 8.80 1xhsA10 MET 90 HA 0.24 0.12 0.93 -0.75 4.52 5.06 1xhsA10 MET 90 HB2 -0.18 -0.03 0.04 -0.04 2.15 1.94 1xhsA10 MET 90 HB3 -0.13 0.08 0.23 -0.04 2.03 2.17 1xhsA10 MET 90 HG2 -0.24 -0.01 -0.03 -0.04 2.63 2.30 1xhsA10 MET 90 HG3 -0.60 -0.01 -0.09 -0.04 2.56 1.82 1xhsA10 MET 90 HE3 -0.41 -0.02 -0.26 -0.04 2.10 1.37 1xhsA10 TYR 91 H 0.38 0.20 0.09 -0.55 8.29 8.41 1xhsA10 TYR 91 HA 0.12 0.26 0.72 -0.75 4.56 4.92 1xhsA10 TYR 91 HB2 0.21 0.00 0.13 -0.04 3.06 3.36 1xhsA10 TYR 91 HB3 -0.02 0.02 -0.11 -0.04 2.98 2.83 1xhsA10 TYR 91 HD2 0.22 0.04 -0.16 -0.04 7.15 7.21 1xhsA10 TYR 91 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 1xhsA10 VAL 92 H 0.10 0.68 0.30 -0.55 8.24 8.77 1xhsA10 VAL 92 HA 0.11 0.27 0.96 -0.75 4.13 4.73 1xhsA10 VAL 92 HB 0.07 0.01 0.19 -0.04 2.12 2.34 1xhsA10 VAL 92 HG13 0.10 0.04 -0.01 -0.04 0.97 1.05 1xhsA10 VAL 92 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 1xhsA10 TYR 93 H 0.32 0.36 0.23 -0.55 8.29 8.64 1xhsA10 TYR 93 HA 0.30 0.02 0.44 -0.75 4.56 4.56 1xhsA10 TYR 93 HB2 0.06 -0.04 0.04 -0.04 3.06 3.07 1xhsA10 TYR 93 HB3 0.04 0.04 0.02 -0.04 2.98 3.04 1xhsA10 TYR 93 HD2 0.01 -0.08 -0.12 -0.04 7.15 6.92 1xhsA10 TYR 93 HE2 -0.01 0.07 -0.59 -0.04 6.85 6.28 1xhsA10 GLN 94 H 0.07 0.23 0.27 -0.55 8.47 8.48 1xhsA10 GLN 94 HA -0.60 0.16 0.66 -0.75 4.36 3.81 1xhsA10 GLN 94 HB2 -0.06 -0.21 -0.44 -0.04 2.15 1.40 1xhsA10 GLN 94 HB3 -0.13 0.18 -0.47 -0.04 2.02 1.56 1xhsA10 GLN 94 HG2 -0.07 -0.03 -0.21 -0.04 2.40 2.04 1xhsA10 GLN 94 HG3 -0.13 0.02 0.05 -0.04 2.39 2.28 1xhsA10 GLN 94 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.79 1xhsA10 GLN 94 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 1xhsA10 ARG 95 H 0.15 -0.10 -0.01 -0.55 8.46 7.95 1xhsA10 ARG 95 HA 0.02 0.29 1.07 -0.75 4.34 4.96 1xhsA10 ARG 95 HB2 0.15 -0.09 0.18 -0.04 1.90 2.11 1xhsA10 ARG 95 HB3 0.07 -0.03 0.08 -0.04 1.80 1.88 1xhsA10 ARG 95 HG2 -0.10 0.18 -0.11 -0.04 1.67 1.60 1xhsA10 ARG 95 HG3 -0.04 -0.06 0.04 -0.04 1.67 1.58 1xhsA10 ARG 95 HD2 -0.07 -0.05 0.05 -0.04 3.22 3.10 1xhsA10 ARG 95 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.18 1xhsA10 PRO 96 HA 0.08 0.19 0.20 -0.51 4.44 4.40 1xhsA10 PRO 96 HB2 -0.00 -0.05 0.10 -0.04 2.28 2.29 1xhsA10 PRO 96 HB3 0.05 0.10 0.02 -0.04 2.02 2.14 1xhsA10 PRO 96 HG2 0.04 -0.02 0.10 -0.04 2.03 2.11 1xhsA10 PRO 96 HG3 0.10 0.11 0.09 -0.04 2.03 2.29 1xhsA10 PRO 96 HD2 0.22 0.08 0.02 -0.04 3.68 3.96 1xhsA10 PRO 96 HD3 0.29 0.09 0.22 -0.04 3.65 4.21 1xhsA10 VAL 97 H -0.15 0.06 0.05 -0.55 8.24 7.65 1xhsA10 VAL 97 HA -0.26 -0.09 0.28 -0.75 4.13 3.30 1xhsA10 VAL 97 HB -0.35 -0.04 0.02 -0.04 2.12 1.70 1xhsA10 VAL 97 HG13 -1.73 -0.02 -0.14 -0.04 0.97 -0.96 1xhsA10 VAL 97 HG23 -0.29 0.06 -0.00 -0.04 0.95 0.67 1xhsA10 ASP 98 H -0.04 0.11 -0.15 -0.55 8.40 7.77 1xhsA10 ASP 98 HA 0.00 -0.01 0.32 -0.75 4.63 4.18 1xhsA10 ASP 98 HB2 -0.00 0.33 0.11 -0.04 2.71 3.11 1xhsA10 ASP 98 HB3 0.00 -0.02 -0.07 -0.04 2.70 2.57 1xhsA10 GLY 99 H 0.01 0.18 0.14 -0.55 8.43 8.22 1xhsA10 GLY 99 HA2 0.01 0.04 0.35 -0.51 4.01 3.91 1xhsA10 GLY 99 HA3 0.01 0.20 0.85 -0.51 4.01 4.57 1xhsA10 LEU 100 H 0.03 -0.01 0.03 -0.55 8.37 7.87 1xhsA10 LEU 100 HA 0.04 0.30 0.92 -0.75 4.35 4.85 1xhsA10 LEU 100 HB2 0.08 -0.06 -0.11 -0.04 1.64 1.51 1xhsA10 LEU 100 HB3 0.11 0.09 -0.01 -0.04 1.64 1.78 1xhsA10 LEU 100 HG -0.00 -0.20 -0.32 -0.04 1.64 1.08 1xhsA10 LEU 100 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 1xhsA10 LEU 100 HD23 0.04 0.09 -0.07 -0.04 0.89 0.90 1xhsA10 LYS 101 H 0.07 0.49 0.28 -0.55 8.42 8.70 1xhsA10 LYS 101 HA 0.03 0.19 1.03 -0.75 4.32 4.82 1xhsA10 LYS 101 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1xhsA10 LYS 101 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1xhsA10 LYS 101 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1xhsA10 LYS 101 HG3 0.01 0.01 -0.11 -0.04 1.46 1.32 1xhsA10 LYS 101 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1xhsA10 LYS 101 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1xhsA10 LYS 101 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xhsA10 LYS 101 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xhsA10 LEU 102 H 0.01 0.21 0.16 -0.55 8.37 8.20 1xhsA10 LEU 102 HA -0.16 0.17 0.86 -0.75 4.35 4.46 1xhsA10 LEU 102 HB2 -0.06 0.02 -0.08 -0.04 1.64 1.47 1xhsA10 LEU 102 HB3 -0.04 0.00 0.10 -0.04 1.64 1.66 1xhsA10 LEU 102 HG -0.14 -0.08 -0.50 -0.04 1.64 0.88 1xhsA10 LEU 102 HD13 -0.72 0.04 -0.24 -0.04 0.93 -0.04 1xhsA10 LEU 102 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1xhsA10 ILE 103 H -0.11 0.97 0.38 -0.55 8.25 8.94 1xhsA10 ILE 103 HA -0.02 0.15 0.88 -0.75 4.18 4.42 1xhsA10 ILE 103 HB 0.04 -0.10 0.31 -0.04 1.89 2.10 1xhsA10 ILE 103 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 1xhsA10 ILE 103 HG13 0.01 0.08 -0.06 -0.04 1.21 1.20 1xhsA10 ILE 103 HG23 0.04 -0.02 0.04 -0.04 0.93 0.95 1xhsA10 ILE 103 HD13 0.06 0.08 -0.13 -0.04 0.88 0.86 1xhsA10 GLU 104 H -0.02 0.32 0.13 -0.55 8.60 8.47 1xhsA10 GLU 104 HA -0.04 0.08 0.22 -0.75 4.29 3.80 1xhsA10 GLU 104 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 1xhsA10 GLU 104 HB3 -0.01 0.06 0.21 -0.04 1.99 2.21 1xhsA10 GLU 104 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1xhsA10 GLU 104 HG3 -0.03 0.09 0.07 -0.04 2.34 2.43 1xhsA10 SER 105 H 0.02 0.11 -0.70 -0.55 8.46 7.34 1xhsA10 SER 105 HA 0.02 0.13 0.80 -0.75 4.49 4.70 1xhsA10 SER 105 HB2 0.05 -0.09 -0.14 -0.04 3.95 3.72 1xhsA10 SER 105 HB3 0.06 -0.01 0.07 -0.04 3.93 4.01 1xhsA10 GLY 106 H 0.07 -0.03 0.05 -0.55 8.43 7.98 1xhsA10 GLY 106 HA2 0.14 0.01 0.22 -0.51 4.01 3.86 1xhsA10 GLY 106 HA3 0.12 0.20 0.03 -0.51 4.01 3.84 1xhsA10 ASP 107 H 0.14 0.02 -0.09 -0.55 8.40 7.92 1xhsA10 ASP 107 HA 0.32 0.17 1.02 -0.75 4.63 5.38 1xhsA10 ASP 107 HB2 0.16 0.13 0.02 -0.04 2.71 2.98 1xhsA10 ASP 107 HB3 0.06 0.02 0.03 -0.04 2.70 2.77 1xhsA10 TRP 108 H 0.31 0.21 0.15 -0.55 7.97 8.08 1xhsA10 TRP 108 HA 0.05 0.13 0.29 -0.75 4.62 4.34 1xhsA10 TRP 108 HB2 0.04 0.07 0.08 -0.04 3.23 3.39 1xhsA10 TRP 108 HB3 -0.00 -0.02 0.07 -0.04 3.23 3.23 1xhsA10 TRP 108 HD1 -0.03 0.02 -0.08 -0.04 7.22 7.09 1xhsA10 TRP 108 HE1 0.01 0.08 0.03 -0.04 10.20 10.27 1xhsA10 TRP 108 HE3 0.09 -0.01 -0.05 -0.04 7.59 7.58 1xhsA10 TRP 108 HZ2 0.08 0.07 0.01 -0.04 7.44 7.56 1xhsA10 TRP 108 HZ3 0.11 0.04 0.03 -0.04 7.13 7.28 1xhsA10 TRP 108 HH2 0.07 0.02 -0.06 -0.04 7.19 7.18 1xhsA10 LEU 109 H 0.06 -0.13 -0.26 -0.55 8.37 7.48 1xhsA10 LEU 109 HA -0.25 0.32 0.79 -0.75 4.35 4.45 1xhsA10 LEU 109 HB2 -0.02 -0.06 -0.13 -0.04 1.64 1.39 1xhsA10 LEU 109 HB3 -0.05 0.13 -0.12 -0.04 1.64 1.56 1xhsA10 LEU 109 HG 0.19 -0.01 -0.40 -0.04 1.64 1.38 1xhsA10 LEU 109 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.97 1xhsA10 LEU 109 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1xhsA10 ASP 110 H -0.03 -0.07 -0.06 -0.55 8.40 7.69 1xhsA10 ASP 110 HA -0.03 0.00 0.33 -0.75 4.63 4.18 1xhsA10 ASP 110 HB2 -0.03 -0.04 -0.14 -0.04 2.71 2.47 1xhsA10 ASP 110 HB3 -0.06 0.29 0.18 -0.04 2.70 3.08 1xhsA10 ARG 111 H -0.06 0.81 -0.48 -0.55 8.46 8.18 1xhsA10 ARG 111 HA -0.03 0.15 0.63 -0.75 4.34 4.33 1xhsA10 ARG 111 HB2 -0.03 0.04 0.13 -0.04 1.90 2.00 1xhsA10 ARG 111 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 1xhsA10 ARG 111 HG2 -0.07 0.23 0.19 -0.04 1.67 1.98 1xhsA10 ARG 111 HG3 -0.06 -0.06 0.14 -0.04 1.67 1.65 1xhsA10 ARG 111 HD2 -0.04 -0.01 0.06 -0.04 3.22 3.19 1xhsA10 ARG 111 HD3 -0.05 -0.02 0.06 -0.04 3.22 3.17 1xhsA10 ASP 112 H -0.03 0.35 -0.22 -0.55 8.40 7.96 1xhsA10 ASP 112 HA -0.02 0.24 0.78 -0.75 4.63 4.88 1xhsA10 ASP 112 HB2 -0.03 -0.05 -0.12 -0.04 2.71 2.47 1xhsA10 ASP 112 HB3 -0.03 0.04 0.07 -0.04 2.70 2.74 1xhsA10 LYS 113 H -0.02 0.10 0.01 -0.55 8.42 7.96 1xhsA10 LYS 113 HA -0.01 0.04 0.18 -0.75 4.32 3.78 1xhsA10 LYS 113 HB2 -0.01 0.17 -0.13 -0.04 1.87 1.86 1xhsA10 LYS 113 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 1xhsA10 LYS 113 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1xhsA10 LYS 113 HG3 -0.01 -0.08 -0.11 -0.04 1.46 1.21 1xhsA10 LYS 113 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1xhsA10 LYS 113 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 1xhsA10 LYS 113 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xhsA10 LYS 113 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97