============================================================================= 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 16 1.000 -8.007 6.246 -16.485 -99.200 -91.000 PHE 31 1.000 -9.370 5.099 -10.028 -99.200 -91.000 HIS 41 0.900 -8.197 -15.287 0.171 -99.200 -91.000 HIS 42 0.900 -2.965 -9.061 -2.136 -99.200 -91.000 TRP 43 1.040 -10.514 -6.408 -3.583 -99.200 -91.000 TRP6 43 1.020 -11.027 -6.931 -5.863 -99.200 -91.000 HIS 49 0.900 11.083 -7.840 -9.006 -99.200 -91.000 PHE 81 1.000 0.625 10.130 -9.540 -99.200 -91.000 TYR 87 0.840 2.426 -2.760 -2.078 -99.200 -91.000 TYR 98 0.840 0.192 1.150 -8.286 -99.200 -91.000 TRP 99 1.040 4.214 5.036 -15.547 -99.200 -91.000 TRP6 99 1.020 5.668 3.327 -14.726 -99.200 -91.000 TYR 106 0.840 -17.686 1.443 -19.624 -99.200 -91.000 HIS 114 0.900 0.501 -18.451 -11.486 -99.200 -91.000 HIS 116 0.900 -3.310 -10.422 -9.660 -99.200 -91.000 TYR 119 0.840 -12.539 -8.889 -14.348 -99.200 -91.000 TRP 121 1.040 -13.509 -2.671 -15.399 -99.200 -91.000 TRP6 121 1.020 -11.712 -1.213 -16.020 -99.200 -91.000 PHE 133 1.000 -3.144 -1.908 -0.646 -99.200 -91.000 HIS 144 0.900 -10.820 9.001 -10.321 -99.200 -91.000 PHE 146 1.000 -2.292 14.202 -16.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsaA17 GLY 1 HA2 0.01 -0.06 0.10 -0.51 4.01 3.55 1xsaA17 GLY 1 HA3 0.01 -0.09 0.13 -0.51 4.01 3.55 1xsaA17 PRO 2 HA 0.02 -0.02 0.49 -0.51 4.44 4.41 1xsaA17 PRO 2 HB2 0.01 0.04 -0.03 -0.04 2.28 2.27 1xsaA17 PRO 2 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1xsaA17 PRO 2 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1xsaA17 PRO 2 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1xsaA17 PRO 2 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1xsaA17 PRO 2 HD3 0.01 0.03 0.13 -0.04 3.65 3.78 1xsaA17 LEU 3 H 0.02 0.06 0.19 -0.55 8.37 8.10 1xsaA17 LEU 3 HA 0.09 0.13 0.58 -0.75 4.35 4.40 1xsaA17 LEU 3 HB2 0.01 -0.11 -0.03 -0.04 1.64 1.47 1xsaA17 LEU 3 HB3 0.01 0.09 -0.16 -0.04 1.64 1.54 1xsaA17 LEU 3 HG 0.02 -0.01 0.08 -0.04 1.64 1.69 1xsaA17 LEU 3 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.70 1xsaA17 LEU 3 HD23 0.04 0.03 -0.12 -0.04 0.89 0.81 1xsaA17 GLY 4 H 0.16 0.34 0.24 -0.55 8.43 8.62 1xsaA17 GLY 4 HA2 0.05 -0.04 0.42 -0.51 4.01 3.93 1xsaA17 GLY 4 HA3 0.04 0.01 0.39 -0.51 4.01 3.95 1xsaA17 SER 5 H 0.03 0.04 0.14 -0.55 8.46 8.13 1xsaA17 SER 5 HA 0.05 0.00 0.39 -0.75 4.49 4.18 1xsaA17 SER 5 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1xsaA17 SER 5 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 1xsaA17 MET 6 H -0.01 -0.01 0.12 -0.55 8.47 8.02 1xsaA17 MET 6 HA -0.08 -0.07 0.41 -0.75 4.52 4.02 1xsaA17 MET 6 HB2 -0.08 0.25 0.07 -0.04 2.15 2.35 1xsaA17 MET 6 HB3 -0.08 -0.00 0.06 -0.04 2.03 1.97 1xsaA17 MET 6 HG2 -0.03 -0.04 -0.06 -0.04 2.63 2.46 1xsaA17 MET 6 HG3 -0.02 -0.11 -0.64 -0.04 2.56 1.75 1xsaA17 MET 6 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.02 1xsaA17 ALA 7 H -0.19 0.07 0.14 -0.55 8.40 7.87 1xsaA17 ALA 7 HA -1.74 0.14 0.70 -0.75 4.34 2.68 1xsaA17 ALA 7 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.23 1xsaA17 LEU 8 H -0.39 0.08 0.07 -0.55 8.37 7.59 1xsaA17 LEU 8 HA -0.09 0.18 0.85 -0.75 4.35 4.54 1xsaA17 LEU 8 HB2 0.06 -0.06 0.14 -0.04 1.64 1.74 1xsaA17 LEU 8 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1xsaA17 LEU 8 HG -0.14 -0.07 -0.08 -0.04 1.64 1.31 1xsaA17 LEU 8 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 1xsaA17 LEU 8 HD23 -0.08 0.11 -0.38 -0.04 0.89 0.50 1xsaA17 ARG 9 H 0.20 0.20 0.21 -0.55 8.46 8.52 1xsaA17 ARG 9 HA 0.02 0.23 1.10 -0.75 4.34 4.94 1xsaA17 ARG 9 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1xsaA17 ARG 9 HB3 0.05 0.01 0.08 -0.04 1.80 1.90 1xsaA17 ARG 9 HG2 0.05 -0.04 0.11 -0.04 1.67 1.76 1xsaA17 ARG 9 HG3 0.06 0.06 -0.35 -0.04 1.67 1.40 1xsaA17 ARG 9 HD2 0.05 -0.08 -0.06 -0.04 3.22 3.08 1xsaA17 ARG 9 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1xsaA17 ALA 10 H 0.05 1.36 0.43 -0.55 8.40 9.69 1xsaA17 ALA 10 HA 0.11 0.09 0.97 -0.75 4.34 4.75 1xsaA17 ALA 10 HB3 0.14 0.02 -0.28 -0.04 1.41 1.24 1xsaA17 CYS 11 H 0.14 0.60 0.21 -0.55 8.50 8.91 1xsaA17 CYS 11 HA 0.24 -0.11 1.01 -0.75 4.58 4.97 1xsaA17 CYS 11 HB2 0.34 -0.09 0.08 -0.04 2.97 3.26 1xsaA17 CYS 11 HB3 0.60 -0.12 -0.01 -0.04 2.97 3.40 1xsaA17 GLY 12 H 0.42 1.18 0.53 -0.55 8.43 10.01 1xsaA17 GLY 12 HA2 0.16 0.10 0.91 -0.51 4.01 4.67 1xsaA17 GLY 12 HA3 0.15 0.10 0.39 -0.51 4.01 4.14 1xsaA17 LEU 13 H -0.02 0.49 0.23 -0.55 8.37 8.52 1xsaA17 LEU 13 HA 0.21 -0.01 1.01 -0.75 4.35 4.80 1xsaA17 LEU 13 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1xsaA17 LEU 13 HB3 0.06 0.04 -0.26 -0.04 1.64 1.44 1xsaA17 LEU 13 HG 0.07 -0.02 -0.39 -0.04 1.64 1.26 1xsaA17 LEU 13 HD13 -0.00 -0.00 -0.20 -0.04 0.93 0.68 1xsaA17 LEU 13 HD23 0.18 0.03 -0.21 -0.04 0.89 0.84 1xsaA17 ILE 14 H 0.08 1.17 0.37 -0.55 8.25 9.33 1xsaA17 ILE 14 HA -0.19 0.02 0.44 -0.75 4.18 3.70 1xsaA17 ILE 14 HB 0.12 -0.01 0.10 -0.04 1.89 2.06 1xsaA17 ILE 14 HG12 -0.01 -0.11 -0.19 -0.04 1.49 1.14 1xsaA17 ILE 14 HG13 -0.04 0.03 -0.18 -0.04 1.21 0.98 1xsaA17 ILE 14 HG23 0.04 0.01 -0.12 -0.04 0.93 0.83 1xsaA17 ILE 14 HD13 -0.25 -0.01 -0.16 -0.04 0.88 0.41 1xsaA17 ILE 15 H -0.05 0.36 0.45 -0.55 8.25 8.46 1xsaA17 ILE 15 HA 0.03 0.06 0.59 -0.75 4.18 4.11 1xsaA17 ILE 15 HB -0.12 0.08 0.28 -0.04 1.89 2.09 1xsaA17 ILE 15 HG12 -0.01 -0.09 -0.11 -0.04 1.49 1.23 1xsaA17 ILE 15 HG13 -0.06 0.21 0.17 -0.04 1.21 1.49 1xsaA17 ILE 15 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.76 1xsaA17 ILE 15 HD13 -0.06 -0.01 -0.00 -0.04 0.88 0.77 1xsaA17 PHE 16 H -0.17 0.47 0.41 -0.55 8.34 8.50 1xsaA17 PHE 16 HA 0.38 0.14 0.90 -0.75 4.62 5.28 1xsaA17 PHE 16 HB2 -0.20 0.10 0.07 -0.04 3.15 3.08 1xsaA17 PHE 16 HB3 0.29 -0.04 -0.29 -0.04 3.06 2.99 1xsaA17 PHE 16 HD2 0.07 0.05 -0.28 -0.04 7.28 7.08 1xsaA17 PHE 16 HE2 0.06 -0.10 -0.13 -0.04 7.38 7.17 1xsaA17 PHE 16 HZ 0.07 -0.04 -0.12 -0.04 7.32 7.19 1xsaA17 ARG 17 H 0.36 0.43 0.29 -0.55 8.46 8.99 1xsaA17 ARG 17 HA -0.17 0.07 1.07 -0.75 4.34 4.56 1xsaA17 ARG 17 HB2 -0.64 0.08 0.05 -0.04 1.90 1.35 1xsaA17 ARG 17 HB3 -1.14 -0.03 -0.07 -0.04 1.80 0.51 1xsaA17 ARG 17 HG2 -0.28 -0.08 0.13 -0.04 1.67 1.40 1xsaA17 ARG 17 HG3 -0.54 0.05 -0.16 -0.04 1.67 0.98 1xsaA17 ARG 17 HD2 -1.96 0.07 0.02 -0.04 3.22 1.31 1xsaA17 ARG 17 HD3 -2.98 -0.01 -0.04 -0.04 3.22 0.15 1xsaA17 ARG 18 H 0.09 0.14 0.16 -0.55 8.46 8.29 1xsaA17 ARG 18 HA 0.13 0.27 0.89 -0.75 4.34 4.87 1xsaA17 ARG 18 HB2 0.11 0.11 -0.08 -0.04 1.90 2.00 1xsaA17 ARG 18 HB3 0.25 -0.10 -0.06 -0.04 1.80 1.85 1xsaA17 ARG 18 HG2 0.13 -0.11 0.15 -0.04 1.67 1.81 1xsaA17 ARG 18 HG3 0.10 0.13 -0.09 -0.04 1.67 1.77 1xsaA17 ARG 18 HD2 0.16 0.03 -0.11 -0.04 3.22 3.26 1xsaA17 ARG 18 HD3 0.29 -0.08 -0.05 -0.04 3.22 3.34 1xsaA17 CYS 19 H 0.11 0.67 0.30 -0.55 8.50 9.03 1xsaA17 CYS 19 HA 0.14 0.10 0.63 -0.75 4.58 4.70 1xsaA17 CYS 19 HB2 0.03 -0.02 0.07 -0.04 2.97 3.02 1xsaA17 CYS 19 HB3 -0.03 -0.08 0.18 -0.04 2.97 3.00 1xsaA17 LEU 20 H -0.06 0.08 0.16 -0.55 8.37 8.00 1xsaA17 LEU 20 HA -0.01 0.10 0.40 -0.75 4.35 4.08 1xsaA17 LEU 20 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.61 1xsaA17 LEU 20 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 1xsaA17 LEU 20 HG -0.11 -0.08 0.18 -0.04 1.64 1.59 1xsaA17 LEU 20 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 1xsaA17 LEU 20 HD23 -0.05 0.02 0.04 -0.04 0.89 0.85 1xsaA17 ILE 21 H -0.01 0.07 -0.15 -0.55 8.25 7.61 1xsaA17 ILE 21 HA 0.00 0.20 0.44 -0.75 4.18 4.07 1xsaA17 ILE 21 HB -0.01 -0.07 -0.45 -0.04 1.89 1.31 1xsaA17 ILE 21 HG12 -0.01 -0.06 0.07 -0.04 1.49 1.45 1xsaA17 ILE 21 HG13 -0.00 0.04 0.22 -0.04 1.21 1.42 1xsaA17 ILE 21 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.66 1xsaA17 ILE 21 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 1xsaA17 PRO 22 HA -0.01 -0.14 0.28 -0.51 4.44 4.06 1xsaA17 PRO 22 HB2 -0.02 0.16 -0.05 -0.04 2.28 2.32 1xsaA17 PRO 22 HB3 -0.03 -0.13 0.07 -0.04 2.02 1.89 1xsaA17 PRO 22 HG2 -0.02 0.10 0.08 -0.04 2.03 2.15 1xsaA17 PRO 22 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.05 1xsaA17 PRO 22 HD2 -0.01 0.16 0.20 -0.04 3.68 3.99 1xsaA17 PRO 22 HD3 -0.01 0.27 0.23 -0.04 3.65 4.10 1xsaA17 LYS 23 H -0.01 -0.04 -0.04 -0.55 8.42 7.78 1xsaA17 LYS 23 HA -0.01 0.25 0.58 -0.75 4.32 4.38 1xsaA17 LYS 23 HB2 -0.00 -0.33 0.26 -0.04 1.87 1.76 1xsaA17 LYS 23 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 1xsaA17 LYS 23 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1xsaA17 LYS 23 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1xsaA17 LYS 23 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 1xsaA17 LYS 23 HD3 -0.02 0.11 -0.19 -0.04 1.68 1.54 1xsaA17 LYS 23 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1xsaA17 LYS 23 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1xsaA17 VAL 24 H -0.01 -0.03 0.19 -0.55 8.24 7.85 1xsaA17 VAL 24 HA -0.01 0.30 0.81 -0.75 4.13 4.47 1xsaA17 VAL 24 HB -0.01 0.07 0.05 -0.04 2.12 2.20 1xsaA17 VAL 24 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1xsaA17 VAL 24 HG23 -0.00 -0.07 0.07 -0.04 0.95 0.90 1xsaA17 ASP 25 H -0.01 -0.44 0.25 -0.55 8.40 7.65 1xsaA17 ASP 25 HA -0.02 0.15 0.36 -0.75 4.63 4.36 1xsaA17 ASP 25 HB2 -0.01 0.27 -0.09 -0.04 2.71 2.84 1xsaA17 ASP 25 HB3 -0.01 -0.04 -0.11 -0.04 2.70 2.51 1xsaA17 ASN 26 H -0.01 -0.37 0.25 -0.55 8.53 7.86 1xsaA17 ASN 26 HA -0.00 0.09 0.62 -0.75 4.76 4.72 1xsaA17 ASN 26 HB2 0.01 -0.05 0.11 -0.04 2.88 2.90 1xsaA17 ASN 26 HB3 0.02 0.12 0.17 -0.04 2.79 3.06 1xsaA17 ASN 26 HD21 0.01 0.07 0.07 -0.04 7.03 7.14 1xsaA17 ASN 26 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1xsaA17 ASN 27 H -0.02 -0.16 -0.46 -0.55 8.53 7.34 1xsaA17 ASN 27 HA -0.04 -0.02 0.33 -0.75 4.76 4.28 1xsaA17 ASN 27 HB2 -0.08 0.34 0.06 -0.04 2.88 3.16 1xsaA17 ASN 27 HB3 -0.13 -0.04 0.09 -0.04 2.79 2.67 1xsaA17 ASN 27 HD21 -0.10 -0.12 -0.03 -0.04 7.03 6.75 1xsaA17 ASN 27 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.63 1xsaA17 ALA 28 H -0.02 0.16 0.04 -0.55 8.40 8.04 1xsaA17 ALA 28 HA 0.04 0.10 0.29 -0.75 4.34 4.01 1xsaA17 ALA 28 HB3 0.02 0.02 -0.25 -0.04 1.41 1.16 1xsaA17 ILE 29 H -0.01 -0.08 -0.39 -0.55 8.25 7.21 1xsaA17 ILE 29 HA 0.09 0.31 0.86 -0.75 4.18 4.68 1xsaA17 ILE 29 HB 0.16 -0.09 0.03 -0.04 1.89 1.95 1xsaA17 ILE 29 HG12 0.06 -0.03 -0.29 -0.04 1.49 1.19 1xsaA17 ILE 29 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.06 1xsaA17 ILE 29 HG23 -0.19 0.01 -0.21 -0.04 0.93 0.49 1xsaA17 ILE 29 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1xsaA17 GLU 30 H 0.05 0.44 0.31 -0.55 8.60 8.86 1xsaA17 GLU 30 HA -0.12 0.09 0.91 -0.75 4.29 4.41 1xsaA17 GLU 30 HB2 0.18 -0.05 -0.03 -0.04 2.09 2.15 1xsaA17 GLU 30 HB3 0.17 -0.02 -0.22 -0.04 1.99 1.88 1xsaA17 GLU 30 HG2 0.04 0.03 -0.34 -0.04 2.34 2.03 1xsaA17 GLU 30 HG3 0.05 0.03 -0.55 -0.04 2.34 1.83 1xsaA17 PHE 31 H 0.07 1.10 0.45 -0.55 8.34 9.40 1xsaA17 PHE 31 HA 0.14 0.29 1.14 -0.75 4.62 5.44 1xsaA17 PHE 31 HB2 -0.04 -0.07 0.02 -0.04 3.15 3.02 1xsaA17 PHE 31 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.98 1xsaA17 PHE 31 HD2 0.03 0.12 -0.20 -0.04 7.28 7.20 1xsaA17 PHE 31 HE2 -0.15 -0.06 -0.14 -0.04 7.38 6.99 1xsaA17 PHE 31 HZ -1.34 0.09 -0.03 -0.04 7.32 5.99 1xsaA17 LEU 32 H -0.08 0.62 0.21 -0.55 8.37 8.58 1xsaA17 LEU 32 HA -0.65 0.48 1.10 -0.75 4.35 4.53 1xsaA17 LEU 32 HB2 -3.32 -0.02 -0.09 -0.04 1.64 -1.83 1xsaA17 LEU 32 HB3 -0.97 -0.05 0.07 -0.04 1.64 0.65 1xsaA17 LEU 32 HG -0.39 -0.01 -0.24 -0.04 1.64 0.96 1xsaA17 LEU 32 HD13 -0.54 0.02 -0.15 -0.04 0.93 0.22 1xsaA17 LEU 32 HD23 -0.39 -0.01 -0.09 -0.04 0.89 0.35 1xsaA17 LEU 33 H -0.18 0.29 0.24 -0.55 8.37 8.17 1xsaA17 LEU 33 HA 0.03 0.16 0.77 -0.75 4.35 4.55 1xsaA17 LEU 33 HB2 -0.13 -0.05 -0.02 -0.04 1.64 1.40 1xsaA17 LEU 33 HB3 0.40 -0.01 -0.11 -0.04 1.64 1.88 1xsaA17 LEU 33 HG -0.03 -0.03 -0.38 -0.04 1.64 1.16 1xsaA17 LEU 33 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1xsaA17 LEU 33 HD23 0.09 0.00 -0.30 -0.04 0.89 0.65 1xsaA17 LEU 34 H 0.26 1.37 0.50 -0.55 8.37 9.96 1xsaA17 LEU 34 HA 0.29 0.36 1.16 -0.75 4.35 5.41 1xsaA17 LEU 34 HB2 -0.11 -0.02 0.02 -0.04 1.64 1.49 1xsaA17 LEU 34 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1xsaA17 LEU 34 HG -0.10 -0.08 -0.25 -0.04 1.64 1.17 1xsaA17 LEU 34 HD13 -0.48 -0.01 -0.24 -0.04 0.93 0.15 1xsaA17 LEU 34 HD23 0.07 0.11 -0.12 -0.04 0.89 0.91 1xsaA17 GLN 35 H -0.58 0.45 0.15 -0.55 8.47 7.94 1xsaA17 GLN 35 HA -0.79 0.44 0.90 -0.75 4.36 4.16 1xsaA17 GLN 35 HB2 -3.68 -0.06 -0.11 -0.04 2.15 -1.73 1xsaA17 GLN 35 HB3 -0.97 -0.06 0.02 -0.04 2.02 0.98 1xsaA17 GLN 35 HG2 -0.67 0.02 -0.36 -0.04 2.40 1.35 1xsaA17 GLN 35 HG3 -1.42 -0.01 -0.56 -0.04 2.39 0.35 1xsaA17 GLN 35 HE21 -0.13 0.28 -0.16 -0.04 6.97 6.91 1xsaA17 GLN 35 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.55 1xsaA17 ALA 36 H -0.47 0.44 0.22 -0.55 8.40 8.03 1xsaA17 ALA 36 HA -0.38 -0.01 0.61 -0.75 4.34 3.81 1xsaA17 ALA 36 HB3 -0.55 0.05 0.13 -0.04 1.41 1.01 1xsaA17 SER 37 H -0.29 0.20 0.30 -0.55 8.46 8.12 1xsaA17 SER 37 HA -0.54 0.16 0.61 -0.75 4.49 3.96 1xsaA17 SER 37 HB2 -0.24 0.05 0.06 -0.04 3.95 3.78 1xsaA17 SER 37 HB3 -0.19 -0.00 0.08 -0.04 3.93 3.77 1xsaA17 ASP 38 H -0.24 0.11 -0.07 -0.55 8.40 7.65 1xsaA17 ASP 38 HA -0.07 0.17 0.85 -0.75 4.63 4.83 1xsaA17 ASP 38 HB2 -0.12 0.03 0.17 -0.04 2.71 2.75 1xsaA17 ASP 38 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 1xsaA17 GLY 39 H 0.03 0.26 -0.01 -0.55 8.43 8.17 1xsaA17 GLY 39 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 1xsaA17 GLY 39 HA3 0.04 0.15 0.86 -0.51 4.01 4.54 1xsaA17 ILE 40 H 0.08 0.01 -0.03 -0.55 8.25 7.77 1xsaA17 ILE 40 HA -0.03 0.17 0.62 -0.75 4.18 4.19 1xsaA17 ILE 40 HB 0.05 0.04 -0.03 -0.04 1.89 1.91 1xsaA17 ILE 40 HG12 0.12 0.07 -0.12 -0.04 1.49 1.52 1xsaA17 ILE 40 HG13 0.10 -0.07 -0.48 -0.04 1.21 0.72 1xsaA17 ILE 40 HG23 -0.00 0.05 0.02 -0.04 0.93 0.96 1xsaA17 ILE 40 HD13 0.31 0.03 -0.10 -0.04 0.88 1.07 1xsaA17 HIS 41 H 0.12 -0.13 -0.07 -0.55 8.41 7.79 1xsaA17 HIS 41 HA -0.30 0.39 0.34 -0.75 4.63 4.31 1xsaA17 HIS 41 HB2 -0.07 0.18 0.38 -0.04 3.26 3.71 1xsaA17 HIS 41 HB3 -0.16 -0.05 0.06 -0.04 3.20 3.02 1xsaA17 HIS 41 HD2 -0.06 -0.03 -0.05 -0.04 6.97 6.78 1xsaA17 HIS 41 HE1 -0.05 -0.01 -0.13 -0.04 7.75 7.52 1xsaA17 HIS 42 H -0.56 0.06 0.11 -0.55 8.41 7.48 1xsaA17 HIS 42 HA 0.04 0.23 0.88 -0.75 4.63 5.03 1xsaA17 HIS 42 HB2 0.19 0.10 0.03 -0.04 3.26 3.54 1xsaA17 HIS 42 HB3 0.08 -0.01 -0.12 -0.04 3.20 3.11 1xsaA17 HIS 42 HD2 0.10 0.10 -0.64 -0.04 6.97 6.48 1xsaA17 HIS 42 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1xsaA17 TRP 43 H 0.36 0.22 0.16 -0.55 7.97 8.17 1xsaA17 TRP 43 HA 0.13 0.19 0.66 -0.75 4.62 4.85 1xsaA17 TRP 43 HB2 0.01 0.28 0.10 -0.04 3.23 3.59 1xsaA17 TRP 43 HB3 0.04 -0.08 -0.24 -0.04 3.23 2.90 1xsaA17 TRP 43 HD1 0.01 0.07 -0.04 -0.04 7.22 7.22 1xsaA17 TRP 43 HE1 0.00 0.01 -0.10 -0.04 10.20 10.07 1xsaA17 TRP 43 HE3 0.01 -0.02 -0.54 -0.04 7.59 7.00 1xsaA17 TRP 43 HZ2 -0.02 0.01 -0.12 -0.04 7.44 7.26 1xsaA17 TRP 43 HZ3 -0.03 0.38 -0.32 -0.04 7.13 7.12 1xsaA17 TRP 43 HH2 -0.06 -0.04 -0.31 -0.04 7.19 6.74 1xsaA17 THR 44 H 0.44 0.50 0.32 -0.55 8.28 8.99 1xsaA17 THR 44 HA 0.35 0.04 0.46 -0.75 4.39 4.49 1xsaA17 THR 44 HB 0.30 0.02 -0.47 -0.04 4.32 4.13 1xsaA17 THR 44 HG23 0.25 0.08 -0.16 -0.04 1.22 1.35 1xsaA17 PRO 45 HA -0.04 0.18 0.74 -0.51 4.44 4.81 1xsaA17 PRO 45 HB2 -0.28 0.13 0.01 -0.04 2.28 2.09 1xsaA17 PRO 45 HB3 -0.16 0.00 0.07 -0.04 2.02 1.89 1xsaA17 PRO 45 HG2 -0.21 0.03 -0.18 -0.04 2.03 1.63 1xsaA17 PRO 45 HG3 -0.28 -0.02 -0.06 -0.04 2.03 1.64 1xsaA17 PRO 45 HD2 0.16 0.11 0.13 -0.04 3.68 4.04 1xsaA17 PRO 45 HD3 0.19 0.10 0.15 -0.04 3.65 4.05 1xsaA17 PRO 46 HA -0.18 0.04 0.30 -0.51 4.44 4.09 1xsaA17 PRO 46 HB2 -0.07 -0.11 0.14 -0.04 2.28 2.20 1xsaA17 PRO 46 HB3 -0.11 0.12 0.05 -0.04 2.02 2.03 1xsaA17 PRO 46 HG2 -0.11 0.00 0.16 -0.04 2.03 2.05 1xsaA17 PRO 46 HG3 -0.16 0.08 0.05 -0.04 2.03 1.96 1xsaA17 PRO 46 HD2 -0.14 0.12 0.32 -0.04 3.68 3.95 1xsaA17 PRO 46 HD3 -0.13 0.24 0.28 -0.04 3.65 4.00 1xsaA17 LYS 47 H 0.03 0.21 0.15 -0.55 8.42 8.26 1xsaA17 LYS 47 HA 0.11 0.15 0.75 -0.75 4.32 4.58 1xsaA17 LYS 47 HB2 0.26 -0.05 -0.36 -0.04 1.87 1.67 1xsaA17 LYS 47 HB3 0.18 0.02 -0.46 -0.04 1.79 1.49 1xsaA17 LYS 47 HG2 0.16 0.12 0.07 -0.04 1.46 1.77 1xsaA17 LYS 47 HG3 0.20 -0.06 -0.14 -0.04 1.46 1.42 1xsaA17 LYS 47 HD2 0.35 -0.07 -0.23 -0.04 1.69 1.71 1xsaA17 LYS 47 HD3 0.38 0.01 -0.18 -0.04 1.68 1.85 1xsaA17 LYS 47 HE2 0.09 0.07 -0.06 -0.04 2.99 3.05 1xsaA17 LYS 47 HE3 0.22 -0.03 -0.11 -0.04 2.99 3.03 1xsaA17 GLY 48 H 0.10 0.32 0.25 -0.55 8.43 8.56 1xsaA17 GLY 48 HA2 0.12 0.19 0.97 -0.51 4.01 4.78 1xsaA17 GLY 48 HA3 0.09 0.02 0.35 -0.51 4.01 3.96 1xsaA17 HIS 49 H 0.17 0.09 0.13 -0.55 8.41 8.26 1xsaA17 HIS 49 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1xsaA17 HIS 49 HB2 0.02 -0.02 0.06 -0.04 3.26 3.29 1xsaA17 HIS 49 HB3 0.03 -0.01 0.03 -0.04 3.20 3.21 1xsaA17 HIS 49 HD2 0.02 -0.12 -0.24 -0.04 6.97 6.58 1xsaA17 HIS 49 HE1 0.00 -0.09 0.23 -0.04 7.75 7.85 1xsaA17 VAL 50 H -0.64 0.29 0.28 -0.55 8.24 7.61 1xsaA17 VAL 50 HA -0.22 0.07 0.85 -0.75 4.13 4.08 1xsaA17 VAL 50 HB -0.09 0.15 0.18 -0.04 2.12 2.32 1xsaA17 VAL 50 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 1xsaA17 VAL 50 HG23 -0.04 -0.03 -0.15 -0.04 0.95 0.69 1xsaA17 GLU 51 H -0.15 0.08 0.19 -0.55 8.60 8.17 1xsaA17 GLU 51 HA -0.07 0.32 0.84 -0.75 4.29 4.63 1xsaA17 GLU 51 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 1xsaA17 GLU 51 HB3 -0.02 -0.11 0.02 -0.04 1.99 1.84 1xsaA17 GLU 51 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1xsaA17 GLU 51 HG3 0.05 0.14 -0.03 -0.04 2.34 2.46 1xsaA17 PRO 52 HA -0.01 0.10 0.35 -0.51 4.44 4.37 1xsaA17 PRO 52 HB2 0.00 0.00 0.10 -0.04 2.28 2.34 1xsaA17 PRO 52 HB3 0.01 0.15 0.13 -0.04 2.02 2.28 1xsaA17 PRO 52 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1xsaA17 PRO 52 HG3 0.02 0.15 0.00 -0.04 2.03 2.16 1xsaA17 PRO 52 HD2 0.02 0.05 0.11 -0.04 3.68 3.81 1xsaA17 PRO 52 HD3 0.04 0.18 -0.20 -0.04 3.65 3.62 1xsaA17 GLY 53 H -0.02 -0.14 -1.10 -0.55 8.43 6.62 1xsaA17 GLY 53 HA2 -0.01 0.22 0.86 -0.51 4.01 4.57 1xsaA17 GLY 53 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1xsaA17 GLU 54 H -0.03 0.02 0.03 -0.55 8.60 8.07 1xsaA17 GLU 54 HA -0.03 0.13 0.78 -0.75 4.29 4.42 1xsaA17 GLU 54 HB2 -0.03 0.06 -0.02 -0.04 2.09 2.05 1xsaA17 GLU 54 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1xsaA17 GLU 54 HG2 -0.04 -0.06 0.11 -0.04 2.34 2.31 1xsaA17 GLU 54 HG3 -0.07 0.04 0.27 -0.04 2.34 2.54 1xsaA17 ASP 55 H -0.04 0.03 0.10 -0.55 8.40 7.94 1xsaA17 ASP 55 HA -0.02 0.28 0.56 -0.75 4.63 4.70 1xsaA17 ASP 55 HB2 -0.04 0.12 0.10 -0.04 2.71 2.85 1xsaA17 ASP 55 HB3 -0.07 -0.33 0.03 -0.04 2.70 2.29 1xsaA17 ASP 56 H 0.02 0.19 0.12 -0.55 8.40 8.19 1xsaA17 ASP 56 HA 0.09 0.20 0.38 -0.75 4.63 4.55 1xsaA17 ASP 56 HB2 0.19 -0.10 0.17 -0.04 2.71 2.93 1xsaA17 ASP 56 HB3 0.38 0.06 -0.03 -0.04 2.70 3.07 1xsaA17 LEU 57 H -0.12 0.15 0.02 -0.55 8.37 7.86 1xsaA17 LEU 57 HA -0.74 0.15 0.41 -0.75 4.35 3.41 1xsaA17 LEU 57 HB2 -1.95 0.08 0.05 -0.04 1.64 -0.21 1xsaA17 LEU 57 HB3 -0.56 -0.03 0.08 -0.04 1.64 1.09 1xsaA17 LEU 57 HG -0.49 -0.05 -0.40 -0.04 1.64 0.65 1xsaA17 LEU 57 HD13 -1.28 0.02 -0.03 -0.04 0.93 -0.40 1xsaA17 LEU 57 HD23 -0.53 0.02 -0.05 -0.04 0.89 0.28 1xsaA17 GLU 58 H -0.16 0.05 -0.30 -0.55 8.60 7.63 1xsaA17 GLU 58 HA -0.12 0.07 0.32 -0.75 4.29 3.81 1xsaA17 GLU 58 HB2 -0.06 -0.15 0.09 -0.04 2.09 1.93 1xsaA17 GLU 58 HB3 -0.06 0.09 0.05 -0.04 1.99 2.03 1xsaA17 GLU 58 HG2 -0.12 -0.09 0.04 -0.04 2.34 2.14 1xsaA17 GLU 58 HG3 -0.07 0.09 0.05 -0.04 2.34 2.37 1xsaA17 THR 59 H -0.03 0.32 -0.77 -0.55 8.28 7.25 1xsaA17 THR 59 HA -0.01 -0.02 0.41 -0.75 4.39 4.02 1xsaA17 THR 59 HB 0.03 0.24 0.26 -0.04 4.32 4.82 1xsaA17 THR 59 HG23 0.06 -0.05 -0.13 -0.04 1.22 1.05 1xsaA17 ALA 60 H 0.05 0.32 -0.22 -0.55 8.40 8.00 1xsaA17 ALA 60 HA 0.12 0.26 0.31 -0.75 4.34 4.28 1xsaA17 ALA 60 HB3 0.24 -0.03 -0.20 -0.04 1.41 1.38 1xsaA17 LEU 61 H -0.07 0.80 -0.07 -0.55 8.37 8.49 1xsaA17 LEU 61 HA -0.03 0.01 0.32 -0.75 4.35 3.89 1xsaA17 LEU 61 HB2 -0.08 0.07 0.13 -0.04 1.64 1.71 1xsaA17 LEU 61 HB3 -0.06 -0.10 0.04 -0.04 1.64 1.48 1xsaA17 LEU 61 HG -0.16 0.07 -0.05 -0.04 1.64 1.45 1xsaA17 LEU 61 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 1xsaA17 LEU 61 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1xsaA17 ARG 62 H -0.02 0.59 -0.44 -0.55 8.46 8.04 1xsaA17 ARG 62 HA -0.01 -0.04 0.44 -0.75 4.34 3.98 1xsaA17 ARG 62 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1xsaA17 ARG 62 HB3 0.00 0.18 0.30 -0.04 1.80 2.24 1xsaA17 ARG 62 HG2 0.01 -0.01 -0.24 -0.04 1.67 1.39 1xsaA17 ARG 62 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 1xsaA17 ARG 62 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xsaA17 ARG 62 HD3 0.00 0.07 0.02 -0.04 3.22 3.27 1xsaA17 ALA 63 H 0.02 0.88 0.06 -0.55 8.40 8.82 1xsaA17 ALA 63 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 1xsaA17 ALA 63 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1xsaA17 THR 64 H 0.00 0.85 -0.21 -0.55 8.28 8.37 1xsaA17 THR 64 HA -0.04 -0.04 0.39 -0.75 4.39 3.94 1xsaA17 THR 64 HB -0.02 0.09 0.17 -0.04 4.32 4.52 1xsaA17 THR 64 HG23 -0.02 -0.04 -0.11 -0.04 1.22 1.00 1xsaA17 GLN 65 H -0.02 0.38 -0.20 -0.55 8.47 8.09 1xsaA17 GLN 65 HA -0.03 -0.07 0.25 -0.75 4.36 3.75 1xsaA17 GLN 65 HB2 -0.02 -0.13 -0.40 -0.04 2.15 1.56 1xsaA17 GLN 65 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 1xsaA17 GLN 65 HG2 -0.01 0.05 -0.34 -0.04 2.40 2.05 1xsaA17 GLN 65 HG3 -0.02 -0.00 -0.28 -0.04 2.39 2.05 1xsaA17 GLN 65 HE21 -0.01 0.08 -0.08 -0.04 6.97 6.92 1xsaA17 GLN 65 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1xsaA17 GLU 66 H -0.01 0.54 0.01 -0.55 8.60 8.59 1xsaA17 GLU 66 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1xsaA17 GLU 66 HB2 0.02 0.02 0.16 -0.04 2.09 2.24 1xsaA17 GLU 66 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.92 1xsaA17 GLU 66 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 1xsaA17 GLU 66 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 1xsaA17 GLU 67 H -0.03 0.74 -0.01 -0.55 8.60 8.76 1xsaA17 GLU 67 HA 0.05 0.05 0.54 -0.75 4.29 4.18 1xsaA17 GLU 67 HB2 -0.14 0.09 0.08 -0.04 2.09 2.08 1xsaA17 GLU 67 HB3 -0.54 -0.03 -0.00 -0.04 1.99 1.37 1xsaA17 GLU 67 HG2 0.15 0.03 -0.07 -0.04 2.34 2.40 1xsaA17 GLU 67 HG3 0.03 -0.05 0.05 -0.04 2.34 2.32 1xsaA17 ALA 68 H -0.09 0.27 -0.14 -0.55 8.40 7.89 1xsaA17 ALA 68 HA -0.16 0.15 0.72 -0.75 4.34 4.30 1xsaA17 ALA 68 HB3 -0.14 -0.01 0.03 -0.04 1.41 1.24 1xsaA17 GLY 69 H -0.06 0.09 0.10 -0.55 8.43 8.01 1xsaA17 GLY 69 HA2 -0.04 0.06 0.49 -0.51 4.01 4.00 1xsaA17 GLY 69 HA3 -0.07 -0.11 1.04 -0.51 4.01 4.36 1xsaA17 ILE 70 H -0.05 0.28 -0.02 -0.55 8.25 7.91 1xsaA17 ILE 70 HA -0.01 0.11 0.79 -0.75 4.18 4.32 1xsaA17 ILE 70 HB -0.01 -0.02 -0.10 -0.04 1.89 1.71 1xsaA17 ILE 70 HG12 0.03 0.03 -0.31 -0.04 1.49 1.20 1xsaA17 ILE 70 HG13 -0.05 0.01 -0.26 -0.04 1.21 0.88 1xsaA17 ILE 70 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 1xsaA17 ILE 70 HD13 0.07 -0.00 -0.13 -0.04 0.88 0.78 1xsaA17 GLU 71 H -0.01 0.15 0.14 -0.55 8.60 8.33 1xsaA17 GLU 71 HA -0.02 0.23 0.73 -0.75 4.29 4.47 1xsaA17 GLU 71 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 1xsaA17 GLU 71 HB3 -0.02 0.13 0.04 -0.04 1.99 2.11 1xsaA17 GLU 71 HG2 -0.01 0.07 0.12 -0.04 2.34 2.48 1xsaA17 GLU 71 HG3 -0.02 -0.29 -0.13 -0.04 2.34 1.86 1xsaA17 ALA 72 H -0.03 0.21 0.15 -0.55 8.40 8.18 1xsaA17 ALA 72 HA -0.03 0.10 0.38 -0.75 4.34 4.03 1xsaA17 ALA 72 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1xsaA17 GLY 73 H -0.02 -0.00 -0.30 -0.55 8.43 7.56 1xsaA17 GLY 73 HA2 -0.02 0.09 0.35 -0.51 4.01 3.92 1xsaA17 GLY 73 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1xsaA17 GLN 74 H -0.02 0.21 -0.44 -0.55 8.47 7.68 1xsaA17 GLN 74 HA -0.02 0.18 0.78 -0.75 4.36 4.55 1xsaA17 GLN 74 HB2 -0.01 -0.09 0.14 -0.04 2.15 2.14 1xsaA17 GLN 74 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.96 1xsaA17 GLN 74 HG2 -0.01 0.36 0.02 -0.04 2.40 2.72 1xsaA17 GLN 74 HG3 -0.00 -0.04 -0.15 -0.04 2.39 2.15 1xsaA17 GLN 74 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.91 1xsaA17 GLN 74 HE22 0.00 0.07 0.05 -0.04 7.69 7.78 1xsaA17 LEU 75 H -0.02 0.27 -0.36 -0.55 8.37 7.71 1xsaA17 LEU 75 HA -0.05 0.38 1.00 -0.75 4.35 4.92 1xsaA17 LEU 75 HB2 -0.03 -0.09 -0.04 -0.04 1.64 1.44 1xsaA17 LEU 75 HB3 -0.04 -0.09 -0.13 -0.04 1.64 1.33 1xsaA17 LEU 75 HG -0.02 -0.06 -0.38 -0.04 1.64 1.14 1xsaA17 LEU 75 HD13 -0.02 -0.04 -0.40 -0.04 0.93 0.43 1xsaA17 LEU 75 HD23 -0.02 0.00 -0.34 -0.04 0.89 0.49 1xsaA17 THR 76 H -0.05 0.28 0.27 -0.55 8.28 8.23 1xsaA17 THR 76 HA -0.02 0.20 0.95 -0.75 4.39 4.77 1xsaA17 THR 76 HB -0.01 0.04 0.01 -0.04 4.32 4.32 1xsaA17 THR 76 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1xsaA17 ILE 77 H -0.02 0.19 0.06 -0.55 8.25 7.93 1xsaA17 ILE 77 HA 0.04 0.23 0.64 -0.75 4.18 4.33 1xsaA17 ILE 77 HB -0.05 0.01 0.18 -0.04 1.89 1.99 1xsaA17 ILE 77 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.32 1xsaA17 ILE 77 HG13 -0.13 -0.02 0.01 -0.04 1.21 1.03 1xsaA17 ILE 77 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.82 1xsaA17 ILE 77 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.63 1xsaA17 ILE 78 H 0.09 0.37 0.27 -0.55 8.25 8.43 1xsaA17 ILE 78 HA 0.06 0.02 0.27 -0.75 4.18 3.78 1xsaA17 ILE 78 HB 0.08 -0.05 0.06 -0.04 1.89 1.93 1xsaA17 ILE 78 HG12 0.27 -0.01 -0.05 -0.04 1.49 1.66 1xsaA17 ILE 78 HG13 0.16 -0.00 -0.01 -0.04 1.21 1.32 1xsaA17 ILE 78 HG23 -0.22 0.02 -0.27 -0.04 0.93 0.42 1xsaA17 ILE 78 HD13 0.26 0.03 -0.05 -0.04 0.88 1.07 1xsaA17 GLU 79 H 0.08 0.13 -0.21 -0.55 8.60 8.06 1xsaA17 GLU 79 HA 0.25 -0.03 0.26 -0.75 4.29 4.02 1xsaA17 GLU 79 HB2 0.05 0.26 -0.51 -0.04 2.09 1.85 1xsaA17 GLU 79 HB3 0.05 -0.20 0.35 -0.04 1.99 2.16 1xsaA17 GLU 79 HG2 0.22 -0.02 -0.02 -0.04 2.34 2.48 1xsaA17 GLU 79 HG3 0.12 -0.05 -0.02 -0.04 2.34 2.35 1xsaA17 GLY 80 H 0.04 0.15 0.11 -0.55 8.43 8.18 1xsaA17 GLY 80 HA2 0.12 0.01 0.40 -0.51 4.01 4.03 1xsaA17 GLY 80 HA3 -0.56 0.10 0.36 -0.51 4.01 3.40 1xsaA17 PHE 81 H -0.08 1.12 0.05 -0.55 8.34 8.89 1xsaA17 PHE 81 HA 0.00 0.14 0.85 -0.75 4.62 4.85 1xsaA17 PHE 81 HB2 -0.00 0.02 0.01 -0.04 3.15 3.14 1xsaA17 PHE 81 HB3 -0.05 -0.05 0.15 -0.04 3.06 3.07 1xsaA17 PHE 81 HD2 -0.00 0.05 -0.21 -0.04 7.28 7.08 1xsaA17 PHE 81 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1xsaA17 PHE 81 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 1xsaA17 LYS 82 H -0.53 0.25 0.02 -0.55 8.42 7.60 1xsaA17 LYS 82 HA -0.59 0.31 0.77 -0.75 4.32 4.05 1xsaA17 LYS 82 HB2 -0.04 0.00 -0.18 -0.04 1.87 1.61 1xsaA17 LYS 82 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.68 1xsaA17 LYS 82 HG2 -1.53 0.03 -0.10 -0.04 1.46 -0.18 1xsaA17 LYS 82 HG3 0.53 -0.07 -0.09 -0.04 1.46 1.80 1xsaA17 LYS 82 HD2 -0.10 0.00 -0.10 -0.04 1.69 1.45 1xsaA17 LYS 82 HD3 -0.34 0.01 -0.89 -0.04 1.68 0.43 1xsaA17 LYS 82 HE2 -0.00 -0.02 -0.16 -0.04 2.99 2.76 1xsaA17 LYS 82 HE3 0.36 -0.03 -0.09 -0.04 2.99 3.18 1xsaA17 ARG 83 H -0.43 0.31 0.23 -0.55 8.46 8.03 1xsaA17 ARG 83 HA -0.27 0.18 0.72 -0.75 4.34 4.22 1xsaA17 ARG 83 HB2 -0.23 -0.02 -0.08 -0.04 1.90 1.53 1xsaA17 ARG 83 HB3 -0.18 -0.01 0.07 -0.04 1.80 1.64 1xsaA17 ARG 83 HG2 -0.71 -0.13 -0.62 -0.04 1.67 0.16 1xsaA17 ARG 83 HG3 -0.39 -0.00 -0.09 -0.04 1.67 1.16 1xsaA17 ARG 83 HD2 -0.19 -0.09 0.18 -0.04 3.22 3.08 1xsaA17 ARG 83 HD3 -0.25 0.29 0.20 -0.04 3.22 3.42 1xsaA17 GLU 84 H -0.15 0.16 0.11 -0.55 8.60 8.18 1xsaA17 GLU 84 HA -0.18 0.11 0.70 -0.75 4.29 4.17 1xsaA17 GLU 84 HB2 -0.09 -0.02 0.18 -0.04 2.09 2.11 1xsaA17 GLU 84 HB3 -0.09 0.02 -0.04 -0.04 1.99 1.84 1xsaA17 GLU 84 HG2 -0.06 0.04 -0.05 -0.04 2.34 2.23 1xsaA17 GLU 84 HG3 -0.11 -0.00 -0.16 -0.04 2.34 2.03 1xsaA17 LEU 85 H -0.24 0.46 0.66 -0.55 8.37 8.70 1xsaA17 LEU 85 HA -0.15 -0.05 0.48 -0.75 4.35 3.87 1xsaA17 LEU 85 HB2 -0.70 -0.05 -0.03 -0.04 1.64 0.82 1xsaA17 LEU 85 HB3 -0.66 -0.04 -0.11 -0.04 1.64 0.80 1xsaA17 LEU 85 HG -0.18 -0.08 -0.12 -0.04 1.64 1.21 1xsaA17 LEU 85 HD13 -0.11 0.03 -0.20 -0.04 0.93 0.61 1xsaA17 LEU 85 HD23 -0.56 -0.01 -0.22 -0.04 0.89 0.07 1xsaA17 ASN 86 H -0.07 0.10 0.24 -0.55 8.53 8.25 1xsaA17 ASN 86 HA -0.22 0.31 0.98 -0.75 4.76 5.07 1xsaA17 ASN 86 HB2 -0.07 -0.09 0.05 -0.04 2.88 2.73 1xsaA17 ASN 86 HB3 -0.14 0.10 -0.03 -0.04 2.79 2.68 1xsaA17 ASN 86 HD21 -0.08 -0.05 -0.08 -0.04 7.03 6.78 1xsaA17 ASN 86 HD22 -0.07 -0.02 -0.06 -0.04 7.74 7.54 1xsaA17 TYR 87 H -0.60 0.52 0.22 -0.55 8.29 7.88 1xsaA17 TYR 87 HA -0.08 0.08 0.60 -0.75 4.56 4.41 1xsaA17 TYR 87 HB2 -0.23 -0.10 0.12 -0.04 3.06 2.81 1xsaA17 TYR 87 HB3 -0.21 0.05 -0.13 -0.04 2.98 2.65 1xsaA17 TYR 87 HD2 -0.28 -0.26 -0.35 -0.04 7.15 6.22 1xsaA17 TYR 87 HE2 -0.23 0.03 -0.17 -0.04 6.85 6.44 1xsaA17 VAL 88 H 0.09 0.20 0.10 -0.55 8.24 8.08 1xsaA17 VAL 88 HA -0.08 0.24 0.59 -0.75 4.13 4.13 1xsaA17 VAL 88 HB -0.01 0.03 0.03 -0.04 2.12 2.13 1xsaA17 VAL 88 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.78 1xsaA17 VAL 88 HG23 0.04 0.01 -0.05 -0.04 0.95 0.92 1xsaA17 ALA 89 H 0.28 0.12 -0.21 -0.55 8.40 8.05 1xsaA17 ALA 89 HA 0.10 0.09 0.33 -0.75 4.34 4.11 1xsaA17 ALA 89 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 1xsaA17 ARG 90 H 0.03 -0.03 -0.82 -0.55 8.46 7.09 1xsaA17 ARG 90 HA 0.02 0.24 0.78 -0.75 4.34 4.62 1xsaA17 ARG 90 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 1xsaA17 ARG 90 HB3 -0.00 0.04 0.14 -0.04 1.80 1.94 1xsaA17 ARG 90 HG2 0.03 0.06 -0.09 -0.04 1.67 1.62 1xsaA17 ARG 90 HG3 0.02 -0.13 -0.29 -0.04 1.67 1.23 1xsaA17 ARG 90 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1xsaA17 ARG 90 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1xsaA17 ASN 91 H 0.01 1.19 -0.11 -0.55 8.53 9.07 1xsaA17 ASN 91 HA -0.00 -0.01 0.35 -0.75 4.76 4.34 1xsaA17 ASN 91 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 1xsaA17 ASN 91 HB3 0.00 -0.03 -0.45 -0.04 2.79 2.27 1xsaA17 ASN 91 HD21 -0.02 -0.06 -0.11 -0.04 7.03 6.81 1xsaA17 ASN 91 HD22 -0.02 -0.07 0.14 -0.04 7.74 7.74 1xsaA17 LYS 92 H -0.05 -0.12 -0.89 -0.55 8.42 6.81 1xsaA17 LYS 92 HA -0.06 0.25 0.87 -0.75 4.32 4.62 1xsaA17 LYS 92 HB2 -0.06 -0.06 0.04 -0.04 1.87 1.75 1xsaA17 LYS 92 HB3 -0.08 0.02 0.03 -0.04 1.79 1.71 1xsaA17 LYS 92 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.36 1xsaA17 LYS 92 HG3 -0.04 0.08 -0.28 -0.04 1.46 1.18 1xsaA17 LYS 92 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.67 1xsaA17 LYS 92 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1xsaA17 LYS 92 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1xsaA17 LYS 92 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 1xsaA17 PRO 93 HA -0.17 0.12 0.21 -0.51 4.44 4.09 1xsaA17 PRO 93 HB2 -0.08 0.03 0.17 -0.04 2.28 2.36 1xsaA17 PRO 93 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.87 1xsaA17 PRO 93 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 1xsaA17 PRO 93 HG3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 1xsaA17 PRO 93 HD2 -0.06 0.13 0.13 -0.04 3.68 3.84 1xsaA17 PRO 93 HD3 -0.05 0.22 -0.27 -0.04 3.65 3.51 1xsaA17 LYS 94 H -0.31 0.47 0.66 -0.55 8.42 8.69 1xsaA17 LYS 94 HA -0.14 0.10 0.65 -0.75 4.32 4.17 1xsaA17 LYS 94 HB2 -0.30 -0.11 0.10 -0.04 1.87 1.52 1xsaA17 LYS 94 HB3 -0.14 0.15 0.07 -0.04 1.79 1.82 1xsaA17 LYS 94 HG2 -0.12 0.04 -0.03 -0.04 1.46 1.31 1xsaA17 LYS 94 HG3 -0.15 0.18 0.02 -0.04 1.46 1.47 1xsaA17 LYS 94 HD2 -0.11 -0.08 -0.04 -0.04 1.69 1.42 1xsaA17 LYS 94 HD3 -0.12 -0.09 -0.31 -0.04 1.68 1.12 1xsaA17 LYS 94 HE2 -0.08 -0.04 0.02 -0.04 2.99 2.84 1xsaA17 LYS 94 HE3 -0.09 -0.15 0.04 -0.04 2.99 2.75 1xsaA17 THR 95 H -0.10 0.58 0.39 -0.55 8.28 8.60 1xsaA17 THR 95 HA -0.15 0.12 0.79 -0.75 4.39 4.40 1xsaA17 THR 95 HB -0.04 -0.00 0.16 -0.04 4.32 4.40 1xsaA17 THR 95 HG23 -0.05 -0.03 -0.17 -0.04 1.22 0.93 1xsaA17 VAL 96 H -0.13 0.56 0.21 -0.55 8.24 8.33 1xsaA17 VAL 96 HA 0.02 0.20 0.78 -0.75 4.13 4.38 1xsaA17 VAL 96 HB -0.08 0.17 -0.05 -0.04 2.12 2.11 1xsaA17 VAL 96 HG13 -0.03 -0.04 -0.40 -0.04 0.97 0.45 1xsaA17 VAL 96 HG23 0.04 0.03 -0.30 -0.04 0.95 0.69 1xsaA17 ILE 97 H 0.07 0.50 0.35 -0.55 8.25 8.63 1xsaA17 ILE 97 HA -0.25 0.24 1.24 -0.75 4.18 4.65 1xsaA17 ILE 97 HB -0.14 -0.11 0.11 -0.04 1.89 1.71 1xsaA17 ILE 97 HG12 -0.07 -0.04 -0.28 -0.04 1.49 1.05 1xsaA17 ILE 97 HG13 0.07 0.27 0.03 -0.04 1.21 1.54 1xsaA17 ILE 97 HG23 -0.78 -0.02 -0.14 -0.04 0.93 -0.05 1xsaA17 ILE 97 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.79 1xsaA17 TYR 98 H -0.23 0.39 0.32 -0.55 8.29 8.22 1xsaA17 TYR 98 HA 0.02 0.27 0.87 -0.75 4.56 4.96 1xsaA17 TYR 98 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.03 1xsaA17 TYR 98 HB3 -0.00 0.03 -0.12 -0.04 2.98 2.85 1xsaA17 TYR 98 HD2 -0.01 0.12 -0.35 -0.04 7.15 6.88 1xsaA17 TYR 98 HE2 0.02 0.00 -0.20 -0.04 6.85 6.64 1xsaA17 TRP 99 H 0.33 0.39 0.40 -0.55 7.97 8.54 1xsaA17 TRP 99 HA 0.14 0.41 1.06 -0.75 4.62 5.48 1xsaA17 TRP 99 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 1xsaA17 TRP 99 HB3 0.04 0.03 0.03 -0.04 3.23 3.29 1xsaA17 TRP 99 HD1 0.03 -0.01 0.02 -0.04 7.22 7.22 1xsaA17 TRP 99 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 1xsaA17 TRP 99 HE3 0.07 0.29 -0.03 -0.04 7.59 7.88 1xsaA17 TRP 99 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 1xsaA17 TRP 99 HZ3 0.06 0.04 -0.15 -0.04 7.13 7.04 1xsaA17 TRP 99 HH2 0.02 -0.06 -0.21 -0.04 7.19 6.90 1xsaA17 LEU 100 H 0.29 0.21 0.27 -0.55 8.37 8.60 1xsaA17 LEU 100 HA 0.25 0.20 0.75 -0.75 4.35 4.79 1xsaA17 LEU 100 HB2 0.08 -0.04 0.27 -0.04 1.64 1.91 1xsaA17 LEU 100 HB3 0.27 0.04 0.06 -0.04 1.64 1.97 1xsaA17 LEU 100 HG 0.11 0.01 0.09 -0.04 1.64 1.81 1xsaA17 LEU 100 HD13 -0.11 0.03 0.09 -0.04 0.93 0.90 1xsaA17 LEU 100 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 1xsaA17 ALA 101 H 0.28 0.67 0.31 -0.55 8.40 9.11 1xsaA17 ALA 101 HA 0.02 0.18 0.88 -0.75 4.34 4.66 1xsaA17 ALA 101 HB3 0.00 -0.00 -0.24 -0.04 1.41 1.13 1xsaA17 GLU 102 H -0.16 0.22 0.28 -0.55 8.60 8.40 1xsaA17 GLU 102 HA -1.04 0.51 1.16 -0.75 4.29 4.16 1xsaA17 GLU 102 HB2 -0.22 -0.01 -0.02 -0.04 2.09 1.80 1xsaA17 GLU 102 HB3 -0.10 -0.05 0.14 -0.04 1.99 1.93 1xsaA17 GLU 102 HG2 -0.14 0.08 -0.25 -0.04 2.34 1.98 1xsaA17 GLU 102 HG3 -0.22 -0.01 0.12 -0.04 2.34 2.19 1xsaA17 VAL 103 H -0.27 0.34 0.24 -0.55 8.24 8.00 1xsaA17 VAL 103 HA -0.07 0.28 0.85 -0.75 4.13 4.44 1xsaA17 VAL 103 HB -0.09 -0.03 -0.00 -0.04 2.12 1.95 1xsaA17 VAL 103 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1xsaA17 VAL 103 HG23 -0.39 0.03 -0.01 -0.04 0.95 0.54 1xsaA17 LYS 104 H -0.05 0.62 0.31 -0.55 8.42 8.75 1xsaA17 LYS 104 HA -0.03 0.10 0.45 -0.75 4.32 4.08 1xsaA17 LYS 104 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1xsaA17 LYS 104 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 1xsaA17 LYS 104 HG2 -0.03 0.17 0.25 -0.04 1.46 1.80 1xsaA17 LYS 104 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1xsaA17 LYS 104 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 1xsaA17 LYS 104 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1xsaA17 LYS 104 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1xsaA17 LYS 104 HE3 -0.03 0.16 -0.15 -0.04 2.99 2.93 1xsaA17 ASP 105 H -0.06 0.04 -0.59 -0.55 8.40 7.23 1xsaA17 ASP 105 HA -0.02 0.18 0.84 -0.75 4.63 4.88 1xsaA17 ASP 105 HB2 -0.03 -0.00 0.12 -0.04 2.71 2.76 1xsaA17 ASP 105 HB3 -0.02 -0.04 -0.05 -0.04 2.70 2.55 1xsaA17 TYR 106 H 0.04 0.29 0.02 -0.55 8.29 8.09 1xsaA17 TYR 106 HA -0.33 0.10 0.33 -0.75 4.56 3.90 1xsaA17 TYR 106 HB2 -0.13 0.07 0.10 -0.04 3.06 3.05 1xsaA17 TYR 106 HB3 -0.13 -0.03 0.01 -0.04 2.98 2.79 1xsaA17 TYR 106 HD2 -0.16 0.07 -0.15 -0.04 7.15 6.87 1xsaA17 TYR 106 HE2 -0.12 0.01 -0.11 -0.04 6.85 6.59 1xsaA17 ASP 107 H 0.01 -0.02 -0.50 -0.55 8.40 7.35 1xsaA17 ASP 107 HA -0.01 0.22 0.72 -0.75 4.63 4.80 1xsaA17 ASP 107 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 1xsaA17 ASP 107 HB3 0.04 0.03 0.11 -0.04 2.70 2.83 1xsaA17 VAL 108 H -0.11 0.56 -0.51 -0.55 8.24 7.64 1xsaA17 VAL 108 HA 0.01 -0.08 0.27 -0.75 4.13 3.58 1xsaA17 VAL 108 HB -0.01 -0.00 0.10 -0.04 2.12 2.16 1xsaA17 VAL 108 HG13 0.15 0.02 -0.18 -0.04 0.97 0.93 1xsaA17 VAL 108 HG23 0.05 -0.06 -0.14 -0.04 0.95 0.76 1xsaA17 GLU 109 H 0.02 0.06 0.09 -0.55 8.60 8.22 1xsaA17 GLU 109 HA 0.06 0.17 0.73 -0.75 4.29 4.50 1xsaA17 GLU 109 HB2 0.03 0.03 0.05 -0.04 2.09 2.15 1xsaA17 GLU 109 HB3 0.01 -0.07 0.18 -0.04 1.99 2.07 1xsaA17 GLU 109 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 1xsaA17 GLU 109 HG3 -0.02 0.08 -0.36 -0.04 2.34 2.00 1xsaA17 ILE 110 H -0.05 0.22 -0.00 -0.55 8.25 7.87 1xsaA17 ILE 110 HA -0.18 0.05 0.36 -0.75 4.18 3.66 1xsaA17 ILE 110 HB -2.18 -0.05 0.14 -0.04 1.89 -0.24 1xsaA17 ILE 110 HG12 0.24 0.07 -0.05 -0.04 1.49 1.71 1xsaA17 ILE 110 HG13 0.20 -0.04 -0.11 -0.04 1.21 1.22 1xsaA17 ILE 110 HG23 -0.43 0.02 -0.12 -0.04 0.93 0.36 1xsaA17 ILE 110 HD13 0.22 -0.02 -0.28 -0.04 0.88 0.77 1xsaA17 ARG 111 H -0.12 0.16 0.42 -0.55 8.46 8.36 1xsaA17 ARG 111 HA -0.10 0.01 0.67 -0.75 4.34 4.17 1xsaA17 ARG 111 HB2 -0.05 0.03 0.23 -0.04 1.90 2.07 1xsaA17 ARG 111 HB3 -0.03 -0.04 -0.09 -0.04 1.80 1.59 1xsaA17 ARG 111 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.54 1xsaA17 ARG 111 HG3 -0.04 -0.01 -0.22 -0.04 1.67 1.36 1xsaA17 ARG 111 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1xsaA17 ARG 111 HD3 -0.02 0.06 0.05 -0.04 3.22 3.27 1xsaA17 LEU 112 H -0.06 0.10 0.05 -0.55 8.37 7.92 1xsaA17 LEU 112 HA -0.04 0.24 0.49 -0.75 4.35 4.29 1xsaA17 LEU 112 HB2 0.02 -0.03 0.23 -0.04 1.64 1.82 1xsaA17 LEU 112 HB3 0.05 -0.02 0.09 -0.04 1.64 1.71 1xsaA17 LEU 112 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 1xsaA17 LEU 112 HD13 0.17 -0.01 -0.42 -0.04 0.93 0.63 1xsaA17 LEU 112 HD23 -0.16 0.04 -0.36 -0.04 0.89 0.37 1xsaA17 SER 113 H 0.00 0.48 0.05 -0.55 8.46 8.45 1xsaA17 SER 113 HA 0.03 -0.02 0.39 -0.75 4.49 4.14 1xsaA17 SER 113 HB2 0.03 0.13 0.05 -0.04 3.95 4.12 1xsaA17 SER 113 HB3 0.05 -0.15 0.11 -0.04 3.93 3.90 1xsaA17 HIS 114 H 0.12 0.05 0.11 -0.55 8.41 8.15 1xsaA17 HIS 114 HA -0.01 -0.00 0.33 -0.75 4.63 4.19 1xsaA17 HIS 114 HB2 -0.01 0.00 0.12 -0.04 3.26 3.34 1xsaA17 HIS 114 HB3 0.00 -0.04 0.19 -0.04 3.20 3.30 1xsaA17 HIS 114 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1xsaA17 HIS 114 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 1xsaA17 GLU 115 H -0.15 0.12 0.10 -0.55 8.60 8.13 1xsaA17 GLU 115 HA -0.49 -0.07 0.39 -0.75 4.29 3.38 1xsaA17 GLU 115 HB2 -0.11 0.14 -0.63 -0.04 2.09 1.46 1xsaA17 GLU 115 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1xsaA17 GLU 115 HG2 -0.25 -0.11 0.09 -0.04 2.34 2.03 1xsaA17 GLU 115 HG3 -0.45 0.13 0.25 -0.04 2.34 2.23 1xsaA17 HIS 116 H 0.06 0.47 0.15 -0.55 8.41 8.54 1xsaA17 HIS 116 HA -0.15 -0.01 0.98 -0.75 4.63 4.70 1xsaA17 HIS 116 HB2 -0.06 0.24 0.14 -0.04 3.26 3.54 1xsaA17 HIS 116 HB3 -0.09 -0.05 -0.02 -0.04 3.20 3.00 1xsaA17 HIS 116 HD2 -0.09 0.00 -0.31 -0.04 6.97 6.54 1xsaA17 HIS 116 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1xsaA17 GLN 117 H -0.11 0.28 0.21 -0.55 8.47 8.31 1xsaA17 GLN 117 HA 0.01 0.25 0.88 -0.75 4.36 4.74 1xsaA17 GLN 117 HB2 -0.08 -0.06 -0.08 -0.04 2.15 1.89 1xsaA17 GLN 117 HB3 -0.11 0.01 0.11 -0.04 2.02 1.99 1xsaA17 GLN 117 HG2 -0.01 0.00 0.22 -0.04 2.40 2.57 1xsaA17 GLN 117 HG3 -0.01 0.05 0.11 -0.04 2.39 2.50 1xsaA17 GLN 117 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1xsaA17 GLN 117 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1xsaA17 ALA 118 H 0.01 0.14 -0.02 -0.55 8.40 7.98 1xsaA17 ALA 118 HA 0.07 0.13 0.70 -0.75 4.34 4.48 1xsaA17 ALA 118 HB3 -0.32 -0.04 -0.02 -0.04 1.41 0.99 1xsaA17 TYR 119 H 0.06 0.25 0.15 -0.55 8.29 8.21 1xsaA17 TYR 119 HA 0.29 0.37 0.90 -0.75 4.56 5.37 1xsaA17 TYR 119 HB2 -0.09 0.03 0.02 -0.04 3.06 2.98 1xsaA17 TYR 119 HB3 0.00 0.02 -0.28 -0.04 2.98 2.68 1xsaA17 TYR 119 HD2 -0.06 -0.05 -0.18 -0.04 7.15 6.82 1xsaA17 TYR 119 HE2 0.16 -0.01 -0.01 -0.04 6.85 6.95 1xsaA17 ARG 120 H 0.01 0.41 0.29 -0.55 8.46 8.61 1xsaA17 ARG 120 HA -0.20 0.18 0.89 -0.75 4.34 4.46 1xsaA17 ARG 120 HB2 -0.35 -0.04 -0.07 -0.04 1.90 1.40 1xsaA17 ARG 120 HB3 -0.14 -0.00 -0.01 -0.04 1.80 1.61 1xsaA17 ARG 120 HG2 -0.05 0.10 -0.15 -0.04 1.67 1.53 1xsaA17 ARG 120 HG3 0.17 -0.12 -0.51 -0.04 1.67 1.17 1xsaA17 ARG 120 HD2 0.08 0.01 -0.12 -0.04 3.22 3.14 1xsaA17 ARG 120 HD3 -0.60 -0.03 -0.12 -0.04 3.22 2.43 1xsaA17 TRP 121 H 0.12 0.17 0.11 -0.55 7.97 7.84 1xsaA17 TRP 121 HA -0.01 0.30 0.85 -0.75 4.62 5.00 1xsaA17 TRP 121 HB2 -0.04 -0.03 0.18 -0.04 3.23 3.30 1xsaA17 TRP 121 HB3 -0.08 0.01 -0.01 -0.04 3.23 3.11 1xsaA17 TRP 121 HD1 0.05 -0.01 -0.06 -0.04 7.22 7.16 1xsaA17 TRP 121 HE1 0.12 0.04 -0.13 -0.04 10.20 10.19 1xsaA17 TRP 121 HE3 -0.06 -0.00 -0.31 -0.04 7.59 7.18 1xsaA17 TRP 121 HZ2 -0.05 -0.01 -0.16 -0.04 7.44 7.18 1xsaA17 TRP 121 HZ3 -0.06 -0.17 -0.26 -0.04 7.13 6.60 1xsaA17 TRP 121 HH2 -0.11 -0.05 -0.21 -0.04 7.19 6.78 1xsaA17 LEU 122 H 0.06 0.74 0.30 -0.55 8.37 8.93 1xsaA17 LEU 122 HA 0.05 0.20 0.97 -0.75 4.35 4.81 1xsaA17 LEU 122 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.53 1xsaA17 LEU 122 HB3 -0.05 -0.07 0.09 -0.04 1.64 1.57 1xsaA17 LEU 122 HG -0.11 -0.11 -0.59 -0.04 1.64 0.79 1xsaA17 LEU 122 HD13 -0.29 0.03 -0.18 -0.04 0.93 0.44 1xsaA17 LEU 122 HD23 -0.21 0.00 -0.15 -0.04 0.89 0.50 1xsaA17 GLY 123 H 0.03 0.05 0.21 -0.55 8.43 8.17 1xsaA17 GLY 123 HA2 0.01 0.40 0.75 -0.51 4.01 4.66 1xsaA17 GLY 123 HA3 0.03 0.04 0.47 -0.51 4.01 4.05 1xsaA17 LEU 124 H 0.14 0.28 0.16 -0.55 8.37 8.41 1xsaA17 LEU 124 HA 0.60 0.12 0.33 -0.75 4.35 4.65 1xsaA17 LEU 124 HB2 0.57 0.11 0.06 -0.04 1.64 2.34 1xsaA17 LEU 124 HB3 0.13 -0.05 0.13 -0.04 1.64 1.81 1xsaA17 LEU 124 HG 0.11 -0.02 -0.34 -0.04 1.64 1.35 1xsaA17 LEU 124 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 1xsaA17 LEU 124 HD23 0.16 0.02 -0.05 -0.04 0.89 0.98 1xsaA17 GLU 125 H 0.07 0.14 -0.08 -0.55 8.60 8.18 1xsaA17 GLU 125 HA 0.02 0.11 0.38 -0.75 4.29 4.05 1xsaA17 GLU 125 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1xsaA17 GLU 125 HB3 0.01 0.04 0.11 -0.04 1.99 2.12 1xsaA17 GLU 125 HG2 0.01 -0.23 0.07 -0.04 2.34 2.15 1xsaA17 GLU 125 HG3 -0.01 0.09 -0.15 -0.04 2.34 2.24 1xsaA17 GLU 126 H 0.01 0.06 -0.20 -0.55 8.60 7.93 1xsaA17 GLU 126 HA -0.06 0.08 0.40 -0.75 4.29 3.95 1xsaA17 GLU 126 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 1xsaA17 GLU 126 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1xsaA17 GLU 126 HG2 -0.19 0.04 -0.17 -0.04 2.34 1.99 1xsaA17 GLU 126 HG3 -0.13 0.01 0.07 -0.04 2.34 2.24 1xsaA17 ALA 127 H 0.06 0.50 -0.40 -0.55 8.40 8.00 1xsaA17 ALA 127 HA -0.11 0.02 0.36 -0.75 4.34 3.86 1xsaA17 ALA 127 HB3 0.15 0.03 -0.01 -0.04 1.41 1.53 1xsaA17 CYS 128 H -0.01 0.42 -0.40 -0.55 8.50 7.97 1xsaA17 CYS 128 HA -0.07 -0.03 0.40 -0.75 4.58 4.13 1xsaA17 CYS 128 HB2 -0.02 -0.07 0.06 -0.04 2.97 2.90 1xsaA17 CYS 128 HB3 -0.01 0.14 0.26 -0.04 2.97 3.32 1xsaA17 GLN 129 H -0.08 0.40 -0.15 -0.55 8.47 8.10 1xsaA17 GLN 129 HA -0.08 0.05 0.43 -0.75 4.36 4.00 1xsaA17 GLN 129 HB2 -0.08 0.03 -0.07 -0.04 2.15 1.99 1xsaA17 GLN 129 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.96 1xsaA17 GLN 129 HG2 -0.11 0.26 0.22 -0.04 2.40 2.73 1xsaA17 GLN 129 HG3 -0.10 -0.05 0.09 -0.04 2.39 2.30 1xsaA17 GLN 129 HE21 -0.03 -0.07 -0.19 -0.04 6.97 6.64 1xsaA17 GLN 129 HE22 -0.05 -0.03 -0.06 -0.04 7.69 7.51 1xsaA17 LEU 130 H -0.18 0.37 -0.14 -0.55 8.37 7.88 1xsaA17 LEU 130 HA -0.07 0.04 0.33 -0.75 4.35 3.90 1xsaA17 LEU 130 HB2 -0.29 0.03 0.01 -0.04 1.64 1.35 1xsaA17 LEU 130 HB3 -0.60 -0.06 -0.05 -0.04 1.64 0.88 1xsaA17 LEU 130 HG -0.36 0.22 0.12 -0.04 1.64 1.58 1xsaA17 LEU 130 HD13 -0.98 -0.03 -0.11 -0.04 0.93 -0.24 1xsaA17 LEU 130 HD23 -0.61 -0.01 -0.06 -0.04 0.89 0.18 1xsaA17 ALA 131 H -0.15 0.50 -0.32 -0.55 8.40 7.88 1xsaA17 ALA 131 HA -0.17 0.07 0.32 -0.75 4.34 3.81 1xsaA17 ALA 131 HB3 -0.07 0.01 0.03 -0.04 1.41 1.33 1xsaA17 GLN 132 H -0.27 0.55 -0.25 -0.55 8.47 7.96 1xsaA17 GLN 132 HA -0.20 -0.01 0.32 -0.75 4.36 3.71 1xsaA17 GLN 132 HB2 -0.17 -0.09 0.10 -0.04 2.15 1.95 1xsaA17 GLN 132 HB3 -0.35 0.20 -0.40 -0.04 2.02 1.42 1xsaA17 GLN 132 HG2 -1.19 0.25 -0.05 -0.04 2.40 1.36 1xsaA17 GLN 132 HG3 -0.15 -0.17 -0.01 -0.04 2.39 2.01 1xsaA17 GLN 132 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 1xsaA17 GLN 132 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1xsaA17 PHE 133 H -0.60 0.02 -1.36 -0.55 8.34 5.85 1xsaA17 PHE 133 HA -0.01 0.16 0.86 -0.75 4.62 4.88 1xsaA17 PHE 133 HB2 -0.06 -0.25 0.04 -0.04 3.15 2.85 1xsaA17 PHE 133 HB3 -0.04 -0.07 0.10 -0.04 3.06 3.01 1xsaA17 PHE 133 HD2 -0.06 -0.17 0.01 -0.04 7.28 7.02 1xsaA17 PHE 133 HE2 -0.05 -0.02 0.12 -0.04 7.38 7.39 1xsaA17 PHE 133 HZ -0.07 0.03 0.10 -0.04 7.32 7.34 1xsaA17 LYS 134 H 0.13 0.23 0.18 -0.55 8.42 8.41 1xsaA17 LYS 134 HA 0.03 0.12 0.40 -0.75 4.32 4.13 1xsaA17 LYS 134 HB2 0.04 0.09 0.14 -0.04 1.87 2.11 1xsaA17 LYS 134 HB3 0.05 -0.04 0.18 -0.04 1.79 1.94 1xsaA17 LYS 134 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 1xsaA17 LYS 134 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1xsaA17 LYS 134 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1xsaA17 LYS 134 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1xsaA17 LYS 134 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 1xsaA17 LYS 134 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.91 1xsaA17 GLU 135 H 0.08 0.18 0.04 -0.55 8.60 8.34 1xsaA17 GLU 135 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1xsaA17 GLU 135 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1xsaA17 GLU 135 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 1xsaA17 GLU 135 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 1xsaA17 GLU 135 HG3 0.03 -0.07 0.16 -0.04 2.34 2.42 1xsaA17 MET 136 H 0.12 0.03 -0.49 -0.55 8.47 7.58 1xsaA17 MET 136 HA 0.11 0.07 0.36 -0.75 4.52 4.31 1xsaA17 MET 136 HB2 0.28 -0.03 0.02 -0.04 2.15 2.37 1xsaA17 MET 136 HB3 0.27 0.08 -0.01 -0.04 2.03 2.33 1xsaA17 MET 136 HG2 0.37 0.01 -0.04 -0.04 2.63 2.94 1xsaA17 MET 136 HG3 0.38 0.08 -0.03 -0.04 2.56 2.95 1xsaA17 MET 136 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.98 1xsaA17 LYS 137 H 0.05 0.71 -0.18 -0.55 8.42 8.45 1xsaA17 LYS 137 HA -0.05 0.02 0.35 -0.75 4.32 3.88 1xsaA17 LYS 137 HB2 -0.02 0.12 0.05 -0.04 1.87 1.97 1xsaA17 LYS 137 HB3 0.00 0.04 0.18 -0.04 1.79 1.97 1xsaA17 LYS 137 HG2 -0.02 -0.06 -0.20 -0.04 1.46 1.14 1xsaA17 LYS 137 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 1xsaA17 LYS 137 HD2 -0.02 0.05 -0.08 -0.04 1.69 1.60 1xsaA17 LYS 137 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1xsaA17 LYS 137 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.84 1xsaA17 LYS 137 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1xsaA17 ALA 138 H 0.00 0.73 -0.13 -0.55 8.40 8.47 1xsaA17 ALA 138 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 1xsaA17 ALA 138 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1xsaA17 ALA 139 H -0.03 0.44 -0.44 -0.55 8.40 7.83 1xsaA17 ALA 139 HA -0.29 -0.02 0.34 -0.75 4.34 3.62 1xsaA17 ALA 139 HB3 0.08 0.07 0.08 -0.04 1.41 1.60 1xsaA17 LEU 140 H -0.18 0.61 -0.24 -0.55 8.37 8.01 1xsaA17 LEU 140 HA -0.70 0.05 0.42 -0.75 4.35 3.37 1xsaA17 LEU 140 HB2 -0.29 0.12 0.10 -0.04 1.64 1.54 1xsaA17 LEU 140 HB3 -0.84 -0.07 -0.06 -0.04 1.64 0.63 1xsaA17 LEU 140 HG -0.43 -0.03 -0.07 -0.04 1.64 1.07 1xsaA17 LEU 140 HD13 -0.21 0.00 -0.21 -0.04 0.93 0.48 1xsaA17 LEU 140 HD23 -1.78 -0.01 -0.09 -0.04 0.89 -1.04 1xsaA17 GLN 141 H -0.11 0.64 -0.09 -0.55 8.47 8.36 1xsaA17 GLN 141 HA 0.11 0.01 0.46 -0.75 4.36 4.19 1xsaA17 GLN 141 HB2 0.03 -0.04 0.04 -0.04 2.15 2.14 1xsaA17 GLN 141 HB3 -0.02 0.17 0.18 -0.04 2.02 2.30 1xsaA17 GLN 141 HG2 -0.00 0.03 -0.15 -0.04 2.40 2.23 1xsaA17 GLN 141 HG3 0.02 -0.04 -0.25 -0.04 2.39 2.08 1xsaA17 GLN 141 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1xsaA17 GLN 141 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 1xsaA17 GLU 142 H -0.12 1.10 0.12 -0.55 8.60 9.15 1xsaA17 GLU 142 HA -0.01 -0.00 0.42 -0.75 4.29 3.94 1xsaA17 GLU 142 HB2 -0.46 0.10 0.05 -0.04 2.09 1.74 1xsaA17 GLU 142 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 1xsaA17 GLU 142 HG2 -0.01 -0.00 0.12 -0.04 2.34 2.40 1xsaA17 GLU 142 HG3 0.11 -0.05 -0.04 -0.04 2.34 2.32 1xsaA17 GLY 143 H -0.36 0.42 -0.47 -0.55 8.43 7.47 1xsaA17 GLY 143 HA2 -0.27 -0.04 0.39 -0.51 4.01 3.58 1xsaA17 GLY 143 HA3 -0.26 0.15 0.30 -0.51 4.01 3.69 1xsaA17 HIS 144 H 0.03 0.55 -0.32 -0.55 8.41 8.12 1xsaA17 HIS 144 HA -0.04 -0.04 0.34 -0.75 4.63 4.14 1xsaA17 HIS 144 HB2 0.10 0.22 0.23 -0.04 3.26 3.77 1xsaA17 HIS 144 HB3 0.03 -0.05 -0.07 -0.04 3.20 3.07 1xsaA17 HIS 144 HD2 -0.16 -0.04 -0.02 -0.04 6.97 6.70 1xsaA17 HIS 144 HE1 -0.28 -0.12 -0.08 -0.04 7.75 7.22 1xsaA17 GLN 145 H 0.09 0.46 -0.39 -0.55 8.47 8.08 1xsaA17 GLN 145 HA 0.05 -0.02 0.34 -0.75 4.36 3.97 1xsaA17 GLN 145 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 1xsaA17 GLN 145 HB3 0.08 0.19 0.15 -0.04 2.02 2.40 1xsaA17 GLN 145 HG2 0.05 -0.03 -0.03 -0.04 2.40 2.35 1xsaA17 GLN 145 HG3 0.03 -0.00 -0.17 -0.04 2.39 2.20 1xsaA17 GLN 145 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1xsaA17 GLN 145 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1xsaA17 PHE 146 H 0.19 0.44 -0.22 -0.55 8.34 8.20 1xsaA17 PHE 146 HA 0.05 0.03 0.39 -0.75 4.62 4.34 1xsaA17 PHE 146 HB2 0.11 0.01 0.09 -0.04 3.15 3.32 1xsaA17 PHE 146 HB3 0.05 0.07 0.11 -0.04 3.06 3.26 1xsaA17 PHE 146 HD2 0.11 0.00 -0.34 -0.04 7.28 7.01 1xsaA17 PHE 146 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.35 1xsaA17 PHE 146 HZ 0.08 0.01 -0.07 -0.04 7.32 7.31 1xsaA17 LEU 147 H 0.19 0.51 -0.11 -0.55 8.37 8.40 1xsaA17 LEU 147 HA 0.21 -0.04 0.34 -0.75 4.35 4.10 1xsaA17 LEU 147 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 1xsaA17 LEU 147 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.45 1xsaA17 LEU 147 HG -0.12 0.37 0.06 -0.04 1.64 1.92 1xsaA17 LEU 147 HD13 -1.14 -0.02 -0.12 -0.04 0.93 -0.39 1xsaA17 LEU 147 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1xsaA17 CYS 148 H 0.06 0.61 -0.31 -0.55 8.50 8.31 1xsaA17 CYS 148 HA 0.01 -0.07 0.30 -0.75 4.58 4.06 1xsaA17 CYS 148 HB2 0.00 0.23 0.09 -0.04 2.97 3.25 1xsaA17 CYS 148 HB3 -0.01 -0.07 0.02 -0.04 2.97 2.87 1xsaA17 SER 149 H -0.04 0.41 -0.49 -0.55 8.46 7.80 1xsaA17 SER 149 HA -0.07 0.02 0.57 -0.75 4.49 4.26 1xsaA17 SER 149 HB2 -0.19 -0.02 0.13 -0.04 3.95 3.83 1xsaA17 SER 149 HB3 -0.44 0.08 0.08 -0.04 3.93 3.61 1xsaA17 ILE 150 H 0.04 0.42 -0.40 -0.55 8.25 7.76 1xsaA17 ILE 150 HA 0.06 0.14 0.67 -0.75 4.18 4.30 1xsaA17 ILE 150 HB 0.15 0.01 0.20 -0.04 1.89 2.21 1xsaA17 ILE 150 HG12 0.34 0.01 -0.13 -0.04 1.49 1.66 1xsaA17 ILE 150 HG13 0.30 0.26 -0.00 -0.04 1.21 1.72 1xsaA17 ILE 150 HG23 0.17 0.06 0.09 -0.04 0.93 1.21 1xsaA17 ILE 150 HD13 0.42 -0.03 -0.09 -0.04 0.88 1.14 1xsaA17 GLU 151 H 0.10 0.12 0.10 -0.55 8.60 8.38 1xsaA17 GLU 151 HA 0.04 0.19 0.61 -0.75 4.29 4.37 1xsaA17 GLU 151 HB2 0.06 -0.03 0.07 -0.04 2.09 2.14 1xsaA17 GLU 151 HB3 0.07 -0.03 0.06 -0.04 1.99 2.06 1xsaA17 GLU 151 HG2 0.04 0.07 0.14 -0.04 2.34 2.55 1xsaA17 GLU 151 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 1xsaA17 ALA 152 H 0.07 0.09 -0.74 -0.55 8.40 7.27 1xsaA17 ALA 152 HA 0.07 0.04 0.36 -0.75 4.34 4.05 1xsaA17 ALA 152 HB3 0.05 -0.04 -0.16 -0.04 1.41 1.22 1xsaA17 LEU 153 H 0.02 0.20 -0.27 -0.55 8.37 7.77 1xsaA17 LEU 153 HA -0.00 0.00 0.21 -0.75 4.35 3.81 1xsaA17 LEU 153 HB2 -0.00 0.13 0.10 -0.04 1.64 1.83 1xsaA17 LEU 153 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 1xsaA17 LEU 153 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 1xsaA17 LEU 153 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1xsaA17 LEU 153 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87