============================================================================= 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 -8.055 6.308 -16.514 -99.200 -91.000 PHE 31 1.000 -9.387 5.123 -10.054 -99.200 -91.000 HIS 41 0.900 -8.089 -14.817 0.316 -99.200 -91.000 HIS 42 0.900 -2.930 -8.729 -2.305 -99.200 -91.000 TRP 43 1.040 -10.386 -6.219 -3.589 -99.200 -91.000 TRP6 43 1.020 -11.001 -6.900 -5.798 -99.200 -91.000 HIS 49 0.900 11.240 -8.107 -9.349 -99.200 -91.000 PHE 81 1.000 0.752 9.976 -9.632 -99.200 -91.000 TYR 87 0.840 2.326 -2.741 -2.391 -99.200 -91.000 TYR 98 0.840 0.500 0.739 -8.460 -99.200 -91.000 TRP 99 1.040 4.134 5.152 -15.668 -99.200 -91.000 TRP6 99 1.020 5.686 3.474 -14.956 -99.200 -91.000 TYR 106 0.840 -17.644 1.279 -19.639 -99.200 -91.000 HIS 114 0.900 0.611 -18.329 -11.370 -99.200 -91.000 HIS 116 0.900 -3.393 -10.238 -9.346 -99.200 -91.000 TYR 119 0.840 -12.514 -8.863 -14.256 -99.200 -91.000 TRP 121 1.040 -13.434 -2.707 -15.401 -99.200 -91.000 TRP6 121 1.020 -11.731 -1.159 -16.062 -99.200 -91.000 PHE 133 1.000 -2.702 -2.066 0.034 -99.200 -91.000 HIS 144 0.900 -10.795 8.956 -10.356 -99.200 -91.000 PHE 146 1.000 -2.208 14.235 -16.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsaA18 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 1xsaA18 GLY 1 HA3 0.02 -0.06 0.22 -0.51 4.01 3.68 1xsaA18 PRO 2 HA 0.02 0.12 0.41 -0.51 4.44 4.48 1xsaA18 PRO 2 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1xsaA18 PRO 2 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1xsaA18 PRO 2 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 1xsaA18 PRO 2 HG3 0.02 0.02 0.04 -0.04 2.03 2.06 1xsaA18 PRO 2 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1xsaA18 PRO 2 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 1xsaA18 LEU 3 H 0.04 0.01 -0.71 -0.55 8.37 7.16 1xsaA18 LEU 3 HA 0.18 0.08 0.43 -0.75 4.35 4.29 1xsaA18 LEU 3 HB2 0.02 -0.02 -0.15 -0.04 1.64 1.44 1xsaA18 LEU 3 HB3 0.00 0.04 -0.42 -0.04 1.64 1.22 1xsaA18 LEU 3 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 1xsaA18 LEU 3 HD13 -0.00 0.04 -0.13 -0.04 0.93 0.80 1xsaA18 LEU 3 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1xsaA18 GLY 4 H 0.17 0.22 0.17 -0.55 8.43 8.44 1xsaA18 GLY 4 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 1xsaA18 GLY 4 HA3 0.04 0.17 0.72 -0.51 4.01 4.43 1xsaA18 SER 5 H 0.10 0.12 -0.17 -0.55 8.46 7.96 1xsaA18 SER 5 HA 0.03 0.16 0.83 -0.75 4.49 4.76 1xsaA18 SER 5 HB2 0.00 -0.13 0.15 -0.04 3.95 3.94 1xsaA18 SER 5 HB3 0.01 0.01 0.00 -0.04 3.93 3.92 1xsaA18 MET 6 H -0.02 0.18 0.16 -0.55 8.47 8.25 1xsaA18 MET 6 HA -0.09 0.13 0.69 -0.75 4.52 4.50 1xsaA18 MET 6 HB2 -0.07 0.00 0.02 -0.04 2.15 2.06 1xsaA18 MET 6 HB3 -0.09 0.03 0.10 -0.04 2.03 2.03 1xsaA18 MET 6 HG2 -0.04 0.03 -0.04 -0.04 2.63 2.55 1xsaA18 MET 6 HG3 -0.03 -0.03 0.04 -0.04 2.56 2.50 1xsaA18 MET 6 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 1xsaA18 ALA 7 H -0.22 0.14 0.15 -0.55 8.40 7.93 1xsaA18 ALA 7 HA -1.98 0.08 0.71 -0.75 4.34 2.39 1xsaA18 ALA 7 HB3 -0.23 0.01 0.02 -0.04 1.41 1.17 1xsaA18 LEU 8 H -0.30 0.07 0.07 -0.55 8.37 7.66 1xsaA18 LEU 8 HA -0.08 0.24 0.90 -0.75 4.35 4.66 1xsaA18 LEU 8 HB2 0.05 -0.07 0.15 -0.04 1.64 1.73 1xsaA18 LEU 8 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 1xsaA18 LEU 8 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 1xsaA18 LEU 8 HD13 0.10 0.00 -0.07 -0.04 0.93 0.93 1xsaA18 LEU 8 HD23 -0.06 0.06 -0.41 -0.04 0.89 0.44 1xsaA18 ARG 9 H 0.16 0.15 0.20 -0.55 8.46 8.41 1xsaA18 ARG 9 HA 0.02 0.22 1.08 -0.75 4.34 4.91 1xsaA18 ARG 9 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1xsaA18 ARG 9 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 1xsaA18 ARG 9 HG2 0.06 -0.05 0.14 -0.04 1.67 1.78 1xsaA18 ARG 9 HG3 0.06 0.08 -0.34 -0.04 1.67 1.43 1xsaA18 ARG 9 HD2 0.05 -0.07 -0.07 -0.04 3.22 3.10 1xsaA18 ARG 9 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1xsaA18 ALA 10 H 0.03 1.25 0.37 -0.55 8.40 9.50 1xsaA18 ALA 10 HA 0.10 0.11 0.93 -0.75 4.34 4.72 1xsaA18 ALA 10 HB3 0.10 0.03 -0.25 -0.04 1.41 1.25 1xsaA18 CYS 11 H 0.13 0.56 0.22 -0.55 8.50 8.87 1xsaA18 CYS 11 HA 0.21 -0.25 0.99 -0.75 4.58 4.78 1xsaA18 CYS 11 HB2 0.31 -0.09 0.09 -0.04 2.97 3.25 1xsaA18 CYS 11 HB3 0.55 -0.09 0.06 -0.04 2.97 3.45 1xsaA18 GLY 12 H 0.46 1.44 0.53 -0.55 8.43 10.32 1xsaA18 GLY 12 HA2 0.14 0.24 0.94 -0.51 4.01 4.83 1xsaA18 GLY 12 HA3 0.15 -0.00 0.19 -0.51 4.01 3.83 1xsaA18 LEU 13 H -0.10 0.36 0.12 -0.55 8.37 8.21 1xsaA18 LEU 13 HA 0.18 -0.01 1.01 -0.75 4.35 4.77 1xsaA18 LEU 13 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 1xsaA18 LEU 13 HB3 0.04 0.03 -0.25 -0.04 1.64 1.43 1xsaA18 LEU 13 HG 0.07 -0.01 -0.44 -0.04 1.64 1.23 1xsaA18 LEU 13 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 1xsaA18 LEU 13 HD23 0.18 0.02 -0.16 -0.04 0.89 0.89 1xsaA18 ILE 14 H 0.09 1.23 0.36 -0.55 8.25 9.38 1xsaA18 ILE 14 HA -0.16 0.03 0.54 -0.75 4.18 3.84 1xsaA18 ILE 14 HB 0.13 0.00 0.20 -0.04 1.89 2.18 1xsaA18 ILE 14 HG12 0.04 -0.10 -0.19 -0.04 1.49 1.20 1xsaA18 ILE 14 HG13 -0.06 0.06 -0.15 -0.04 1.21 1.03 1xsaA18 ILE 14 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1xsaA18 ILE 14 HD13 -0.21 -0.02 -0.17 -0.04 0.88 0.44 1xsaA18 ILE 15 H -0.05 0.36 0.36 -0.55 8.25 8.37 1xsaA18 ILE 15 HA 0.03 0.09 0.62 -0.75 4.18 4.17 1xsaA18 ILE 15 HB -0.13 0.06 0.22 -0.04 1.89 2.00 1xsaA18 ILE 15 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.23 1xsaA18 ILE 15 HG13 -0.06 0.15 0.05 -0.04 1.21 1.30 1xsaA18 ILE 15 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1xsaA18 ILE 15 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 1xsaA18 PHE 16 H -0.19 0.47 0.40 -0.55 8.34 8.46 1xsaA18 PHE 16 HA 0.36 0.15 0.89 -0.75 4.62 5.27 1xsaA18 PHE 16 HB2 -0.20 0.09 0.08 -0.04 3.15 3.08 1xsaA18 PHE 16 HB3 0.25 -0.04 -0.27 -0.04 3.06 2.96 1xsaA18 PHE 16 HD2 0.08 0.04 -0.25 -0.04 7.28 7.12 1xsaA18 PHE 16 HE2 0.07 -0.11 -0.12 -0.04 7.38 7.19 1xsaA18 PHE 16 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 1xsaA18 ARG 17 H 0.45 0.48 0.33 -0.55 8.46 9.17 1xsaA18 ARG 17 HA -0.06 0.08 1.02 -0.75 4.34 4.62 1xsaA18 ARG 17 HB2 -0.45 0.08 0.07 -0.04 1.90 1.55 1xsaA18 ARG 17 HB3 -0.91 -0.04 -0.10 -0.04 1.80 0.71 1xsaA18 ARG 17 HG2 -0.20 -0.07 0.10 -0.04 1.67 1.45 1xsaA18 ARG 17 HG3 -0.32 0.06 -0.27 -0.04 1.67 1.10 1xsaA18 ARG 17 HD2 -1.83 0.07 0.04 -0.04 3.22 1.46 1xsaA18 ARG 17 HD3 -3.08 -0.03 -0.04 -0.04 3.22 0.04 1xsaA18 ARG 18 H 0.14 0.13 0.16 -0.55 8.46 8.34 1xsaA18 ARG 18 HA 0.15 0.32 0.87 -0.75 4.34 4.93 1xsaA18 ARG 18 HB2 0.10 0.10 -0.08 -0.04 1.90 1.98 1xsaA18 ARG 18 HB3 0.20 -0.09 -0.05 -0.04 1.80 1.81 1xsaA18 ARG 18 HG2 0.14 -0.10 0.15 -0.04 1.67 1.82 1xsaA18 ARG 18 HG3 0.09 0.08 -0.05 -0.04 1.67 1.74 1xsaA18 ARG 18 HD2 0.16 -0.03 -0.06 -0.04 3.22 3.26 1xsaA18 ARG 18 HD3 0.16 -0.06 -0.04 -0.04 3.22 3.25 1xsaA18 CYS 19 H 0.10 0.80 0.40 -0.55 8.50 9.26 1xsaA18 CYS 19 HA -0.11 0.12 0.70 -0.75 4.58 4.53 1xsaA18 CYS 19 HB2 -0.00 -0.04 0.01 -0.04 2.97 2.90 1xsaA18 CYS 19 HB3 -0.12 -0.09 0.15 -0.04 2.97 2.86 1xsaA18 LEU 20 H -0.19 0.10 0.15 -0.55 8.37 7.88 1xsaA18 LEU 20 HA -0.07 0.10 0.42 -0.75 4.35 4.06 1xsaA18 LEU 20 HB2 -0.09 -0.02 0.08 -0.04 1.64 1.57 1xsaA18 LEU 20 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1xsaA18 LEU 20 HG -0.24 -0.07 0.16 -0.04 1.64 1.45 1xsaA18 LEU 20 HD13 -0.13 0.00 0.03 -0.04 0.93 0.79 1xsaA18 LEU 20 HD23 -0.12 0.02 0.02 -0.04 0.89 0.77 1xsaA18 ILE 21 H -0.05 0.10 -0.11 -0.55 8.25 7.65 1xsaA18 ILE 21 HA -0.02 0.14 0.42 -0.75 4.18 3.97 1xsaA18 ILE 21 HB -0.03 -0.07 -0.46 -0.04 1.89 1.29 1xsaA18 ILE 21 HG12 -0.02 -0.04 0.06 -0.04 1.49 1.45 1xsaA18 ILE 21 HG13 -0.02 -0.00 0.20 -0.04 1.21 1.35 1xsaA18 ILE 21 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1xsaA18 ILE 21 HD13 -0.02 0.05 0.04 -0.04 0.88 0.91 1xsaA18 PRO 22 HA -0.00 -0.11 0.17 -0.51 4.44 3.99 1xsaA18 PRO 22 HB2 -0.01 0.15 -0.04 -0.04 2.28 2.33 1xsaA18 PRO 22 HB3 -0.02 -0.10 0.05 -0.04 2.02 1.91 1xsaA18 PRO 22 HG2 -0.02 0.11 0.08 -0.04 2.03 2.16 1xsaA18 PRO 22 HG3 -0.02 -0.06 0.10 -0.04 2.03 2.01 1xsaA18 PRO 22 HD2 -0.02 0.17 0.18 -0.04 3.68 3.98 1xsaA18 PRO 22 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 1xsaA18 LYS 23 H 0.00 -0.11 0.01 -0.55 8.42 7.76 1xsaA18 LYS 23 HA -0.01 0.31 0.81 -0.75 4.32 4.68 1xsaA18 LYS 23 HB2 0.01 -0.26 0.27 -0.04 1.87 1.85 1xsaA18 LYS 23 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 1xsaA18 LYS 23 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.42 1xsaA18 LYS 23 HG3 0.00 0.08 -0.10 -0.04 1.46 1.40 1xsaA18 LYS 23 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 1xsaA18 LYS 23 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1xsaA18 LYS 23 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xsaA18 LYS 23 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1xsaA18 VAL 24 H 0.00 0.05 0.21 -0.55 8.24 7.95 1xsaA18 VAL 24 HA -0.00 0.27 0.75 -0.75 4.13 4.40 1xsaA18 VAL 24 HB -0.00 0.07 0.07 -0.04 2.12 2.21 1xsaA18 VAL 24 HG13 0.00 0.03 0.00 -0.04 0.97 0.96 1xsaA18 VAL 24 HG23 0.01 -0.08 0.08 -0.04 0.95 0.92 1xsaA18 ASP 25 H 0.00 -0.44 0.22 -0.55 8.40 7.64 1xsaA18 ASP 25 HA -0.01 0.12 0.32 -0.75 4.63 4.32 1xsaA18 ASP 25 HB2 -0.00 -0.04 -0.29 -0.04 2.71 2.33 1xsaA18 ASP 25 HB3 -0.00 -0.07 0.13 -0.04 2.70 2.72 1xsaA18 ASN 26 H 0.01 -0.37 0.25 -0.55 8.53 7.88 1xsaA18 ASN 26 HA 0.02 0.04 0.61 -0.75 4.76 4.68 1xsaA18 ASN 26 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 1xsaA18 ASN 26 HB3 0.05 0.16 0.12 -0.04 2.79 3.08 1xsaA18 ASN 26 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1xsaA18 ASN 26 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 1xsaA18 ASN 27 H -0.00 -0.20 -0.40 -0.55 8.53 7.38 1xsaA18 ASN 27 HA -0.02 -0.03 0.30 -0.75 4.76 4.26 1xsaA18 ASN 27 HB2 -0.04 0.37 -0.05 -0.04 2.88 3.12 1xsaA18 ASN 27 HB3 -0.07 -0.05 0.11 -0.04 2.79 2.73 1xsaA18 ASN 27 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 1xsaA18 ASN 27 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 1xsaA18 ALA 28 H -0.01 0.12 0.05 -0.55 8.40 8.02 1xsaA18 ALA 28 HA 0.03 0.06 0.22 -0.75 4.34 3.90 1xsaA18 ALA 28 HB3 0.01 0.09 -0.08 -0.04 1.41 1.39 1xsaA18 ILE 29 H 0.00 -0.06 -0.17 -0.55 8.25 7.47 1xsaA18 ILE 29 HA 0.12 0.24 0.73 -0.75 4.18 4.51 1xsaA18 ILE 29 HB 0.15 -0.09 0.04 -0.04 1.89 1.94 1xsaA18 ILE 29 HG12 0.06 -0.05 -0.19 -0.04 1.49 1.27 1xsaA18 ILE 29 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 1xsaA18 ILE 29 HG23 -0.16 0.00 -0.20 -0.04 0.93 0.53 1xsaA18 ILE 29 HD13 0.00 0.01 -0.12 -0.04 0.88 0.74 1xsaA18 GLU 30 H 0.12 0.47 0.33 -0.55 8.60 8.97 1xsaA18 GLU 30 HA -0.05 0.12 0.94 -0.75 4.29 4.54 1xsaA18 GLU 30 HB2 0.27 -0.06 0.00 -0.04 2.09 2.26 1xsaA18 GLU 30 HB3 0.22 -0.05 -0.20 -0.04 1.99 1.92 1xsaA18 GLU 30 HG2 0.07 0.15 -0.29 -0.04 2.34 2.23 1xsaA18 GLU 30 HG3 0.10 0.06 -0.50 -0.04 2.34 1.96 1xsaA18 PHE 31 H 0.10 1.14 0.45 -0.55 8.34 9.47 1xsaA18 PHE 31 HA 0.11 0.28 1.12 -0.75 4.62 5.37 1xsaA18 PHE 31 HB2 -0.03 -0.06 0.00 -0.04 3.15 3.02 1xsaA18 PHE 31 HB3 -0.07 0.03 -0.05 -0.04 3.06 2.93 1xsaA18 PHE 31 HD2 0.03 0.12 -0.20 -0.04 7.28 7.19 1xsaA18 PHE 31 HE2 -0.12 -0.06 -0.14 -0.04 7.38 7.03 1xsaA18 PHE 31 HZ -1.25 0.07 -0.04 -0.04 7.32 6.07 1xsaA18 LEU 32 H -0.10 0.60 0.23 -0.55 8.37 8.56 1xsaA18 LEU 32 HA -0.66 0.45 1.06 -0.75 4.35 4.44 1xsaA18 LEU 32 HB2 -3.07 -0.01 -0.10 -0.04 1.64 -1.58 1xsaA18 LEU 32 HB3 -0.95 -0.03 0.06 -0.04 1.64 0.68 1xsaA18 LEU 32 HG -0.37 -0.02 -0.30 -0.04 1.64 0.91 1xsaA18 LEU 32 HD13 -0.48 0.02 -0.16 -0.04 0.93 0.28 1xsaA18 LEU 32 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 1xsaA18 LEU 33 H -0.18 0.33 0.24 -0.55 8.37 8.21 1xsaA18 LEU 33 HA 0.02 0.16 0.71 -0.75 4.35 4.48 1xsaA18 LEU 33 HB2 -0.07 -0.01 -0.06 -0.04 1.64 1.46 1xsaA18 LEU 33 HB3 0.39 -0.04 -0.16 -0.04 1.64 1.79 1xsaA18 LEU 33 HG -0.04 -0.04 -0.42 -0.04 1.64 1.11 1xsaA18 LEU 33 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1xsaA18 LEU 33 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1xsaA18 LEU 34 H 0.23 0.39 0.08 -0.55 8.37 8.53 1xsaA18 LEU 34 HA 0.29 0.38 1.17 -0.75 4.35 5.44 1xsaA18 LEU 34 HB2 -0.24 0.06 0.06 -0.04 1.64 1.48 1xsaA18 LEU 34 HB3 -0.07 -0.02 0.01 -0.04 1.64 1.51 1xsaA18 LEU 34 HG -0.12 -0.09 -0.27 -0.04 1.64 1.12 1xsaA18 LEU 34 HD13 -0.40 0.00 -0.25 -0.04 0.93 0.25 1xsaA18 LEU 34 HD23 0.07 0.08 -0.14 -0.04 0.89 0.86 1xsaA18 GLN 35 H -0.54 0.54 0.19 -0.55 8.47 8.12 1xsaA18 GLN 35 HA -0.86 0.49 0.88 -0.75 4.36 4.12 1xsaA18 GLN 35 HB2 -3.68 -0.04 -0.12 -0.04 2.15 -1.72 1xsaA18 GLN 35 HB3 -0.93 -0.05 -0.00 -0.04 2.02 0.99 1xsaA18 GLN 35 HG2 -0.66 -0.02 -0.30 -0.04 2.40 1.38 1xsaA18 GLN 35 HG3 -1.44 0.01 -0.48 -0.04 2.39 0.44 1xsaA18 GLN 35 HE21 -0.11 0.13 -0.16 -0.04 6.97 6.80 1xsaA18 GLN 35 HE22 0.05 -0.02 -0.09 -0.04 7.69 7.59 1xsaA18 ALA 36 H -0.57 0.43 0.27 -0.55 8.40 7.98 1xsaA18 ALA 36 HA -0.39 0.04 0.69 -0.75 4.34 3.93 1xsaA18 ALA 36 HB3 -0.56 0.03 0.14 -0.04 1.41 0.97 1xsaA18 SER 37 H -0.25 0.19 0.30 -0.55 8.46 8.16 1xsaA18 SER 37 HA -0.50 0.19 0.66 -0.75 4.49 4.08 1xsaA18 SER 37 HB2 -0.24 0.05 0.04 -0.04 3.95 3.76 1xsaA18 SER 37 HB3 -0.16 -0.00 0.06 -0.04 3.93 3.79 1xsaA18 ASP 38 H -0.17 0.09 -0.03 -0.55 8.40 7.74 1xsaA18 ASP 38 HA -0.04 0.19 0.65 -0.75 4.63 4.68 1xsaA18 ASP 38 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.68 1xsaA18 ASP 38 HB3 -0.06 0.02 0.07 -0.04 2.70 2.69 1xsaA18 GLY 39 H -0.07 0.04 -0.78 -0.55 8.43 7.07 1xsaA18 GLY 39 HA2 0.04 0.26 0.80 -0.51 4.01 4.60 1xsaA18 GLY 39 HA3 0.02 -0.10 0.31 -0.51 4.01 3.72 1xsaA18 ILE 40 H 0.10 0.11 0.09 -0.55 8.25 8.00 1xsaA18 ILE 40 HA -0.12 0.22 0.70 -0.75 4.18 4.23 1xsaA18 ILE 40 HB -0.04 0.04 0.11 -0.04 1.89 1.96 1xsaA18 ILE 40 HG12 0.09 0.11 -0.41 -0.04 1.49 1.24 1xsaA18 ILE 40 HG13 0.11 0.02 -0.08 -0.04 1.21 1.22 1xsaA18 ILE 40 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1xsaA18 ILE 40 HD13 0.30 -0.05 -0.03 -0.04 0.88 1.06 1xsaA18 HIS 41 H 0.11 -0.09 -0.25 -0.55 8.41 7.64 1xsaA18 HIS 41 HA -0.30 0.26 0.33 -0.75 4.63 4.16 1xsaA18 HIS 41 HB2 -0.06 0.17 0.49 -0.04 3.26 3.82 1xsaA18 HIS 41 HB3 -0.15 -0.07 0.06 -0.04 3.20 3.00 1xsaA18 HIS 41 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.79 1xsaA18 HIS 41 HE1 -0.05 0.09 -0.03 -0.04 7.75 7.71 1xsaA18 HIS 42 H -0.59 0.04 0.20 -0.55 8.41 7.51 1xsaA18 HIS 42 HA 0.05 0.27 0.90 -0.75 4.63 5.09 1xsaA18 HIS 42 HB2 0.26 0.11 0.04 -0.04 3.26 3.64 1xsaA18 HIS 42 HB3 0.12 -0.01 -0.12 -0.04 3.20 3.14 1xsaA18 HIS 42 HD2 0.11 0.10 -0.58 -0.04 6.97 6.55 1xsaA18 HIS 42 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1xsaA18 TRP 43 H 0.42 0.30 0.16 -0.55 7.97 8.31 1xsaA18 TRP 43 HA 0.16 0.28 0.72 -0.75 4.62 5.02 1xsaA18 TRP 43 HB2 0.10 0.36 -0.05 -0.04 3.23 3.60 1xsaA18 TRP 43 HB3 0.08 -0.10 -0.27 -0.04 3.23 2.89 1xsaA18 TRP 43 HD1 0.04 0.11 -0.04 -0.04 7.22 7.28 1xsaA18 TRP 43 HE1 0.02 0.02 -0.12 -0.04 10.20 10.07 1xsaA18 TRP 43 HE3 0.02 -0.08 -0.67 -0.04 7.59 6.82 1xsaA18 TRP 43 HZ2 -0.01 0.02 -0.14 -0.04 7.44 7.27 1xsaA18 TRP 43 HZ3 -0.02 0.29 -0.27 -0.04 7.13 7.09 1xsaA18 TRP 43 HH2 -0.05 -0.03 -0.32 -0.04 7.19 6.75 1xsaA18 THR 44 H 0.37 0.47 0.29 -0.55 8.28 8.86 1xsaA18 THR 44 HA 0.16 0.03 0.51 -0.75 4.39 4.34 1xsaA18 THR 44 HB -0.01 0.10 -0.10 -0.04 4.32 4.26 1xsaA18 THR 44 HG23 0.27 0.03 -0.08 -0.04 1.22 1.40 1xsaA18 PRO 45 HA -0.10 0.18 0.50 -0.51 4.44 4.50 1xsaA18 PRO 45 HB2 -0.52 -0.08 -0.15 -0.04 2.28 1.49 1xsaA18 PRO 45 HB3 -0.29 0.16 0.17 -0.04 2.02 2.02 1xsaA18 PRO 45 HG2 -0.58 -0.03 -0.05 -0.04 2.03 1.32 1xsaA18 PRO 45 HG3 -0.21 0.07 0.04 -0.04 2.03 1.89 1xsaA18 PRO 45 HD2 0.07 0.08 0.13 -0.04 3.68 3.92 1xsaA18 PRO 45 HD3 0.03 0.11 0.15 -0.04 3.65 3.89 1xsaA18 PRO 46 HA -0.23 0.11 0.39 -0.51 4.44 4.20 1xsaA18 PRO 46 HB2 -0.10 0.02 -0.14 -0.04 2.28 2.02 1xsaA18 PRO 46 HB3 -0.20 0.06 -0.05 -0.04 2.02 1.80 1xsaA18 PRO 46 HG2 -0.10 -0.07 0.22 -0.04 2.03 2.04 1xsaA18 PRO 46 HG3 -0.14 0.08 0.12 -0.04 2.03 2.05 1xsaA18 PRO 46 HD2 -0.17 0.14 0.32 -0.04 3.68 3.93 1xsaA18 PRO 46 HD3 -0.15 0.21 0.21 -0.04 3.65 3.88 1xsaA18 LYS 47 H 0.05 0.38 0.26 -0.55 8.42 8.56 1xsaA18 LYS 47 HA 0.10 0.19 1.06 -0.75 4.32 4.91 1xsaA18 LYS 47 HB2 0.31 0.03 -0.54 -0.04 1.87 1.63 1xsaA18 LYS 47 HB3 0.23 -0.07 -0.34 -0.04 1.79 1.57 1xsaA18 LYS 47 HG2 0.36 -0.05 -0.21 -0.04 1.46 1.52 1xsaA18 LYS 47 HG3 0.21 0.03 -0.03 -0.04 1.46 1.63 1xsaA18 LYS 47 HD2 0.17 0.16 -0.65 -0.04 1.69 1.32 1xsaA18 LYS 47 HD3 0.19 -0.09 -0.37 -0.04 1.68 1.37 1xsaA18 LYS 47 HE2 0.10 -0.04 -0.31 -0.04 2.99 2.70 1xsaA18 LYS 47 HE3 0.20 0.01 -0.21 -0.04 2.99 2.94 1xsaA18 GLY 48 H 0.10 0.37 0.29 -0.55 8.43 8.64 1xsaA18 GLY 48 HA2 0.11 0.18 0.90 -0.51 4.01 4.69 1xsaA18 GLY 48 HA3 0.07 0.04 0.32 -0.51 4.01 3.93 1xsaA18 HIS 49 H 0.15 0.12 0.11 -0.55 8.41 8.25 1xsaA18 HIS 49 HA 0.03 0.00 0.36 -0.75 4.63 4.26 1xsaA18 HIS 49 HB2 0.01 0.00 0.04 -0.04 3.26 3.27 1xsaA18 HIS 49 HB3 0.02 0.04 0.01 -0.04 3.20 3.22 1xsaA18 HIS 49 HD2 0.01 -0.02 -0.28 -0.04 6.97 6.64 1xsaA18 HIS 49 HE1 0.00 -0.07 0.16 -0.04 7.75 7.79 1xsaA18 VAL 50 H -0.68 0.16 0.20 -0.55 8.24 7.37 1xsaA18 VAL 50 HA -0.22 0.08 0.77 -0.75 4.13 4.01 1xsaA18 VAL 50 HB -0.11 0.24 0.24 -0.04 2.12 2.45 1xsaA18 VAL 50 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.70 1xsaA18 VAL 50 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.71 1xsaA18 GLU 51 H -0.15 0.09 0.15 -0.55 8.60 8.14 1xsaA18 GLU 51 HA -0.09 0.02 0.67 -0.75 4.29 4.14 1xsaA18 GLU 51 HB2 -0.03 0.11 0.02 -0.04 2.09 2.14 1xsaA18 GLU 51 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 1xsaA18 GLU 51 HG2 -0.08 -0.08 0.12 -0.04 2.34 2.26 1xsaA18 GLU 51 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 1xsaA18 PRO 52 HA -0.01 0.07 0.38 -0.51 4.44 4.37 1xsaA18 PRO 52 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1xsaA18 PRO 52 HB3 0.01 0.19 0.00 -0.04 2.02 2.18 1xsaA18 PRO 52 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1xsaA18 PRO 52 HG3 0.01 0.16 -0.03 -0.04 2.03 2.14 1xsaA18 PRO 52 HD2 -0.00 0.09 0.14 -0.04 3.68 3.86 1xsaA18 PRO 52 HD3 0.02 0.11 -0.17 -0.04 3.65 3.57 1xsaA18 GLY 53 H -0.01 0.18 0.14 -0.55 8.43 8.20 1xsaA18 GLY 53 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 1xsaA18 GLY 53 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1xsaA18 GLU 54 H -0.02 0.02 -1.02 -0.55 8.60 7.03 1xsaA18 GLU 54 HA -0.03 0.12 0.70 -0.75 4.29 4.33 1xsaA18 GLU 54 HB2 -0.06 0.23 -0.02 -0.04 2.09 2.19 1xsaA18 GLU 54 HB3 -0.04 -0.15 0.10 -0.04 1.99 1.85 1xsaA18 GLU 54 HG2 -0.04 0.36 -0.50 -0.04 2.34 2.12 1xsaA18 GLU 54 HG3 -0.05 -0.19 -0.01 -0.04 2.34 2.05 1xsaA18 ASP 55 H -0.03 0.09 0.10 -0.55 8.40 8.01 1xsaA18 ASP 55 HA -0.01 0.30 0.84 -0.75 4.63 5.01 1xsaA18 ASP 55 HB2 -0.03 0.14 -0.08 -0.04 2.71 2.69 1xsaA18 ASP 55 HB3 -0.05 -0.32 -0.01 -0.04 2.70 2.28 1xsaA18 ASP 56 H 0.04 0.19 0.12 -0.55 8.40 8.20 1xsaA18 ASP 56 HA 0.12 0.20 0.42 -0.75 4.63 4.62 1xsaA18 ASP 56 HB2 0.26 -0.10 0.17 -0.04 2.71 3.01 1xsaA18 ASP 56 HB3 0.40 0.07 -0.01 -0.04 2.70 3.12 1xsaA18 LEU 57 H -0.09 0.15 0.05 -0.55 8.37 7.93 1xsaA18 LEU 57 HA -0.67 0.14 0.42 -0.75 4.35 3.49 1xsaA18 LEU 57 HB2 -1.91 0.07 0.07 -0.04 1.64 -0.18 1xsaA18 LEU 57 HB3 -0.55 -0.02 0.08 -0.04 1.64 1.11 1xsaA18 LEU 57 HG -0.48 -0.04 -0.36 -0.04 1.64 0.72 1xsaA18 LEU 57 HD13 -1.21 0.02 -0.02 -0.04 0.93 -0.33 1xsaA18 LEU 57 HD23 -0.54 0.02 -0.05 -0.04 0.89 0.28 1xsaA18 GLU 58 H -0.15 0.05 -0.29 -0.55 8.60 7.67 1xsaA18 GLU 58 HA -0.12 0.08 0.32 -0.75 4.29 3.82 1xsaA18 GLU 58 HB2 -0.06 -0.13 0.04 -0.04 2.09 1.91 1xsaA18 GLU 58 HB3 -0.06 0.11 0.03 -0.04 1.99 2.03 1xsaA18 GLU 58 HG2 -0.11 -0.12 0.03 -0.04 2.34 2.09 1xsaA18 GLU 58 HG3 -0.06 0.11 0.00 -0.04 2.34 2.35 1xsaA18 THR 59 H -0.02 0.24 -0.71 -0.55 8.28 7.24 1xsaA18 THR 59 HA -0.01 0.02 0.48 -0.75 4.39 4.13 1xsaA18 THR 59 HB 0.04 0.24 0.31 -0.04 4.32 4.87 1xsaA18 THR 59 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 1xsaA18 ALA 60 H 0.07 0.35 -0.13 -0.55 8.40 8.14 1xsaA18 ALA 60 HA 0.13 0.27 0.25 -0.75 4.34 4.23 1xsaA18 ALA 60 HB3 0.28 -0.01 -0.11 -0.04 1.41 1.53 1xsaA18 LEU 61 H -0.06 0.80 -0.15 -0.55 8.37 8.41 1xsaA18 LEU 61 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1xsaA18 LEU 61 HB2 -0.08 0.08 0.14 -0.04 1.64 1.73 1xsaA18 LEU 61 HB3 -0.06 -0.08 0.03 -0.04 1.64 1.48 1xsaA18 LEU 61 HG -0.16 0.02 -0.07 -0.04 1.64 1.40 1xsaA18 LEU 61 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 1xsaA18 LEU 61 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1xsaA18 ARG 62 H -0.02 0.50 -0.34 -0.55 8.46 8.05 1xsaA18 ARG 62 HA -0.02 -0.02 0.43 -0.75 4.34 3.97 1xsaA18 ARG 62 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 1xsaA18 ARG 62 HB3 -0.01 0.17 0.31 -0.04 1.80 2.23 1xsaA18 ARG 62 HG2 -0.01 -0.02 -0.23 -0.04 1.67 1.37 1xsaA18 ARG 62 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 1xsaA18 ARG 62 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1xsaA18 ARG 62 HD3 -0.01 0.06 0.02 -0.04 3.22 3.25 1xsaA18 ALA 63 H 0.01 0.79 0.04 -0.55 8.40 8.69 1xsaA18 ALA 63 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 1xsaA18 ALA 63 HB3 0.04 0.05 -0.11 -0.04 1.41 1.35 1xsaA18 THR 64 H -0.00 0.80 0.00 -0.55 8.28 8.53 1xsaA18 THR 64 HA -0.06 -0.02 0.48 -0.75 4.39 4.03 1xsaA18 THR 64 HB -0.03 0.02 0.18 -0.04 4.32 4.45 1xsaA18 THR 64 HG23 -0.03 -0.05 -0.06 -0.04 1.22 1.04 1xsaA18 GLN 65 H -0.03 0.54 -0.29 -0.55 8.47 8.14 1xsaA18 GLN 65 HA -0.03 -0.02 0.23 -0.75 4.36 3.77 1xsaA18 GLN 65 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 1xsaA18 GLN 65 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 1xsaA18 GLN 65 HG2 -0.02 0.04 -0.27 -0.04 2.40 2.12 1xsaA18 GLN 65 HG3 -0.02 -0.08 -0.44 -0.04 2.39 1.80 1xsaA18 GLN 65 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.91 1xsaA18 GLN 65 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.59 1xsaA18 GLU 66 H -0.02 0.67 -0.06 -0.55 8.60 8.64 1xsaA18 GLU 66 HA -0.02 0.05 0.58 -0.75 4.29 4.15 1xsaA18 GLU 66 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 1xsaA18 GLU 66 HB3 -0.01 -0.05 -0.04 -0.04 1.99 1.85 1xsaA18 GLU 66 HG2 -0.01 0.07 0.08 -0.04 2.34 2.43 1xsaA18 GLU 66 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 1xsaA18 GLU 67 H -0.03 0.59 0.22 -0.55 8.60 8.84 1xsaA18 GLU 67 HA 0.04 0.01 0.44 -0.75 4.29 4.02 1xsaA18 GLU 67 HB2 -0.12 0.06 -0.01 -0.04 2.09 1.98 1xsaA18 GLU 67 HB3 -0.43 -0.04 -0.00 -0.04 1.99 1.48 1xsaA18 GLU 67 HG2 0.14 0.01 -0.05 -0.04 2.34 2.40 1xsaA18 GLU 67 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.24 1xsaA18 ALA 68 H -0.09 0.28 -0.20 -0.55 8.40 7.85 1xsaA18 ALA 68 HA -0.15 0.13 0.68 -0.75 4.34 4.25 1xsaA18 ALA 68 HB3 -0.13 -0.05 -0.00 -0.04 1.41 1.19 1xsaA18 GLY 69 H -0.06 -0.02 -0.31 -0.55 8.43 7.49 1xsaA18 GLY 69 HA2 -0.04 0.22 0.49 -0.51 4.01 4.17 1xsaA18 GLY 69 HA3 -0.07 -0.04 0.95 -0.51 4.01 4.34 1xsaA18 ILE 70 H -0.05 0.38 0.05 -0.55 8.25 8.08 1xsaA18 ILE 70 HA -0.01 0.12 0.86 -0.75 4.18 4.39 1xsaA18 ILE 70 HB -0.01 -0.02 -0.06 -0.04 1.89 1.75 1xsaA18 ILE 70 HG12 0.03 0.04 -0.33 -0.04 1.49 1.19 1xsaA18 ILE 70 HG13 -0.04 0.02 -0.35 -0.04 1.21 0.80 1xsaA18 ILE 70 HG23 0.02 0.00 -0.19 -0.04 0.93 0.73 1xsaA18 ILE 70 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 1xsaA18 GLU 71 H -0.02 0.16 0.13 -0.55 8.60 8.33 1xsaA18 GLU 71 HA -0.03 0.19 0.60 -0.75 4.29 4.30 1xsaA18 GLU 71 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.10 1xsaA18 GLU 71 HB3 -0.02 0.15 0.07 -0.04 1.99 2.15 1xsaA18 GLU 71 HG2 -0.02 0.07 0.12 -0.04 2.34 2.47 1xsaA18 GLU 71 HG3 -0.02 -0.30 -0.16 -0.04 2.34 1.82 1xsaA18 ALA 72 H -0.03 0.20 0.16 -0.55 8.40 8.17 1xsaA18 ALA 72 HA -0.04 0.10 0.39 -0.75 4.34 4.04 1xsaA18 ALA 72 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 1xsaA18 GLY 73 H -0.03 0.00 -0.34 -0.55 8.43 7.52 1xsaA18 GLY 73 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1xsaA18 GLY 73 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1xsaA18 GLN 74 H -0.02 0.26 -0.46 -0.55 8.47 7.70 1xsaA18 GLN 74 HA -0.02 0.18 0.80 -0.75 4.36 4.56 1xsaA18 GLN 74 HB2 -0.02 -0.12 0.14 -0.04 2.15 2.11 1xsaA18 GLN 74 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 1xsaA18 GLN 74 HG2 -0.01 0.05 0.06 -0.04 2.40 2.45 1xsaA18 GLN 74 HG3 -0.01 0.04 -0.17 -0.04 2.39 2.22 1xsaA18 GLN 74 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.96 1xsaA18 GLN 74 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1xsaA18 LEU 75 H -0.03 0.33 -0.33 -0.55 8.37 7.80 1xsaA18 LEU 75 HA -0.05 0.37 1.01 -0.75 4.35 4.93 1xsaA18 LEU 75 HB2 -0.04 -0.08 -0.01 -0.04 1.64 1.47 1xsaA18 LEU 75 HB3 -0.04 -0.09 -0.15 -0.04 1.64 1.31 1xsaA18 LEU 75 HG -0.02 -0.03 -0.39 -0.04 1.64 1.17 1xsaA18 LEU 75 HD13 -0.02 -0.03 -0.35 -0.04 0.93 0.49 1xsaA18 LEU 75 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 1xsaA18 THR 76 H -0.05 0.38 0.29 -0.55 8.28 8.34 1xsaA18 THR 76 HA -0.02 0.19 0.95 -0.75 4.39 4.76 1xsaA18 THR 76 HB -0.01 0.04 0.00 -0.04 4.32 4.31 1xsaA18 THR 76 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.07 1xsaA18 ILE 77 H -0.03 0.18 0.09 -0.55 8.25 7.94 1xsaA18 ILE 77 HA 0.03 0.22 0.77 -0.75 4.18 4.45 1xsaA18 ILE 77 HB -0.06 0.00 0.17 -0.04 1.89 1.96 1xsaA18 ILE 77 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 1xsaA18 ILE 77 HG13 -0.13 0.00 0.02 -0.04 1.21 1.06 1xsaA18 ILE 77 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1xsaA18 ILE 77 HD13 -0.17 0.00 -0.08 -0.04 0.88 0.59 1xsaA18 ILE 78 H 0.10 0.37 0.19 -0.55 8.25 8.36 1xsaA18 ILE 78 HA 0.05 0.06 0.32 -0.75 4.18 3.86 1xsaA18 ILE 78 HB 0.09 -0.04 0.01 -0.04 1.89 1.91 1xsaA18 ILE 78 HG12 0.32 -0.01 -0.07 -0.04 1.49 1.69 1xsaA18 ILE 78 HG13 0.18 0.00 -0.03 -0.04 1.21 1.32 1xsaA18 ILE 78 HG23 -0.28 0.01 -0.24 -0.04 0.93 0.39 1xsaA18 ILE 78 HD13 0.21 0.01 -0.08 -0.04 0.88 0.97 1xsaA18 GLU 79 H 0.08 0.12 -0.24 -0.55 8.60 8.02 1xsaA18 GLU 79 HA 0.28 -0.02 0.27 -0.75 4.29 4.07 1xsaA18 GLU 79 HB2 0.02 0.32 0.00 -0.04 2.09 2.38 1xsaA18 GLU 79 HB3 0.10 -0.07 0.13 -0.04 1.99 2.10 1xsaA18 GLU 79 HG2 0.04 -0.08 -0.04 -0.04 2.34 2.22 1xsaA18 GLU 79 HG3 0.01 0.27 -0.31 -0.04 2.34 2.27 1xsaA18 GLY 80 H -0.00 0.14 0.15 -0.55 8.43 8.16 1xsaA18 GLY 80 HA2 0.07 -0.00 0.41 -0.51 4.01 3.98 1xsaA18 GLY 80 HA3 -0.75 0.08 0.33 -0.51 4.01 3.16 1xsaA18 PHE 81 H -0.08 1.32 0.52 -0.55 8.34 9.54 1xsaA18 PHE 81 HA 0.00 0.11 0.83 -0.75 4.62 4.81 1xsaA18 PHE 81 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 1xsaA18 PHE 81 HB3 -0.03 -0.04 0.17 -0.04 3.06 3.12 1xsaA18 PHE 81 HD2 -0.01 0.04 -0.19 -0.04 7.28 7.09 1xsaA18 PHE 81 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.20 1xsaA18 PHE 81 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 1xsaA18 LYS 82 H -0.56 0.24 0.02 -0.55 8.42 7.56 1xsaA18 LYS 82 HA -0.66 0.28 0.74 -0.75 4.32 3.93 1xsaA18 LYS 82 HB2 -0.05 0.01 -0.22 -0.04 1.87 1.57 1xsaA18 LYS 82 HB3 -0.09 0.00 -0.02 -0.04 1.79 1.64 1xsaA18 LYS 82 HG2 -1.70 0.02 -0.12 -0.04 1.46 -0.38 1xsaA18 LYS 82 HG3 0.47 -0.06 -0.09 -0.04 1.46 1.73 1xsaA18 LYS 82 HD2 -0.13 0.01 -0.10 -0.04 1.69 1.43 1xsaA18 LYS 82 HD3 -0.40 0.01 -0.87 -0.04 1.68 0.38 1xsaA18 LYS 82 HE2 -0.07 -0.03 -0.16 -0.04 2.99 2.69 1xsaA18 LYS 82 HE3 0.33 -0.03 -0.09 -0.04 2.99 3.17 1xsaA18 ARG 83 H -0.50 0.35 0.22 -0.55 8.46 7.97 1xsaA18 ARG 83 HA -0.30 0.16 0.69 -0.75 4.34 4.14 1xsaA18 ARG 83 HB2 -0.33 -0.02 -0.09 -0.04 1.90 1.43 1xsaA18 ARG 83 HB3 -0.20 -0.01 0.08 -0.04 1.80 1.62 1xsaA18 ARG 83 HG2 -0.69 -0.10 -0.62 -0.04 1.67 0.22 1xsaA18 ARG 83 HG3 -0.38 -0.01 -0.08 -0.04 1.67 1.16 1xsaA18 ARG 83 HD2 -0.20 -0.11 0.18 -0.04 3.22 3.05 1xsaA18 ARG 83 HD3 -0.25 0.26 0.22 -0.04 3.22 3.42 1xsaA18 GLU 84 H -0.16 0.16 0.12 -0.55 8.60 8.17 1xsaA18 GLU 84 HA -0.19 0.12 0.70 -0.75 4.29 4.17 1xsaA18 GLU 84 HB2 -0.10 -0.01 0.16 -0.04 2.09 2.10 1xsaA18 GLU 84 HB3 -0.10 -0.00 -0.07 -0.04 1.99 1.78 1xsaA18 GLU 84 HG2 -0.07 0.02 -0.06 -0.04 2.34 2.20 1xsaA18 GLU 84 HG3 -0.13 -0.00 -0.16 -0.04 2.34 2.01 1xsaA18 LEU 85 H -0.25 0.85 0.71 -0.55 8.37 9.13 1xsaA18 LEU 85 HA -0.13 -0.01 0.58 -0.75 4.35 4.03 1xsaA18 LEU 85 HB2 -0.55 -0.04 0.01 -0.04 1.64 1.02 1xsaA18 LEU 85 HB3 -0.69 -0.03 -0.03 -0.04 1.64 0.85 1xsaA18 LEU 85 HG -0.15 -0.04 -0.05 -0.04 1.64 1.35 1xsaA18 LEU 85 HD13 -0.06 0.01 -0.19 -0.04 0.93 0.66 1xsaA18 LEU 85 HD23 -0.49 -0.01 -0.23 -0.04 0.89 0.12 1xsaA18 ASN 86 H -0.05 0.14 0.22 -0.55 8.53 8.29 1xsaA18 ASN 86 HA -0.12 0.36 1.13 -0.75 4.76 5.38 1xsaA18 ASN 86 HB2 -0.04 -0.06 0.11 -0.04 2.88 2.85 1xsaA18 ASN 86 HB3 -0.08 0.05 -0.05 -0.04 2.79 2.67 1xsaA18 ASN 86 HD21 -0.06 -0.05 -0.09 -0.04 7.03 6.79 1xsaA18 ASN 86 HD22 -0.06 -0.00 -0.08 -0.04 7.74 7.56 1xsaA18 TYR 87 H -0.40 0.50 0.26 -0.55 8.29 8.09 1xsaA18 TYR 87 HA -0.05 0.11 0.66 -0.75 4.56 4.52 1xsaA18 TYR 87 HB2 -0.12 -0.10 0.12 -0.04 3.06 2.92 1xsaA18 TYR 87 HB3 -0.17 0.00 -0.20 -0.04 2.98 2.57 1xsaA18 TYR 87 HD2 -0.27 -0.14 -0.31 -0.04 7.15 6.39 1xsaA18 TYR 87 HE2 -0.27 0.01 -0.17 -0.04 6.85 6.38 1xsaA18 VAL 88 H 0.13 0.11 0.11 -0.55 8.24 8.04 1xsaA18 VAL 88 HA -0.14 0.40 0.59 -0.75 4.13 4.23 1xsaA18 VAL 88 HB -0.01 -0.09 -0.38 -0.04 2.12 1.60 1xsaA18 VAL 88 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 1xsaA18 VAL 88 HG23 0.07 0.01 -0.18 -0.04 0.95 0.82 1xsaA18 ALA 89 H 0.31 -0.10 -0.04 -0.55 8.40 8.03 1xsaA18 ALA 89 HA 0.32 0.04 0.30 -0.75 4.34 4.25 1xsaA18 ALA 89 HB3 0.10 0.03 -0.06 -0.04 1.41 1.43 1xsaA18 ARG 90 H 0.06 0.05 0.23 -0.55 8.46 8.24 1xsaA18 ARG 90 HA 0.06 0.00 0.46 -0.75 4.34 4.12 1xsaA18 ARG 90 HB2 0.02 0.05 0.16 -0.04 1.90 2.10 1xsaA18 ARG 90 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 1xsaA18 ARG 90 HG2 0.09 -0.02 0.05 -0.04 1.67 1.76 1xsaA18 ARG 90 HG3 0.08 -0.08 0.11 -0.04 1.67 1.74 1xsaA18 ARG 90 HD2 0.05 0.04 0.04 -0.04 3.22 3.31 1xsaA18 ARG 90 HD3 0.05 0.02 0.03 -0.04 3.22 3.28 1xsaA18 ASN 91 H -0.00 0.51 0.17 -0.55 8.53 8.66 1xsaA18 ASN 91 HA 0.01 -0.06 0.18 -0.75 4.76 4.13 1xsaA18 ASN 91 HB2 -0.01 -0.20 0.16 -0.04 2.88 2.79 1xsaA18 ASN 91 HB3 0.01 0.24 0.36 -0.04 2.79 3.36 1xsaA18 ASN 91 HD21 -0.00 -0.03 -0.11 -0.04 7.03 6.84 1xsaA18 ASN 91 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 1xsaA18 LYS 92 H -0.02 0.06 0.08 -0.55 8.42 7.99 1xsaA18 LYS 92 HA -0.04 -0.00 0.41 -0.75 4.32 3.94 1xsaA18 LYS 92 HB2 -0.06 0.12 -0.10 -0.04 1.87 1.80 1xsaA18 LYS 92 HB3 -0.06 0.05 0.03 -0.04 1.79 1.78 1xsaA18 LYS 92 HG2 -0.03 -0.09 -0.05 -0.04 1.46 1.26 1xsaA18 LYS 92 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.33 1xsaA18 LYS 92 HD2 -0.03 0.05 0.07 -0.04 1.69 1.73 1xsaA18 LYS 92 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1xsaA18 LYS 92 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1xsaA18 LYS 92 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 1xsaA18 PRO 93 HA -0.12 0.03 0.16 -0.51 4.44 3.99 1xsaA18 PRO 93 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.15 1xsaA18 PRO 93 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.83 1xsaA18 PRO 93 HG2 -0.04 0.03 0.04 -0.04 2.03 2.03 1xsaA18 PRO 93 HG3 -0.03 0.00 -0.00 -0.04 2.03 1.96 1xsaA18 PRO 93 HD2 -0.04 0.11 0.18 -0.04 3.68 3.89 1xsaA18 PRO 93 HD3 -0.03 0.04 0.14 -0.04 3.65 3.75 1xsaA18 LYS 94 H -0.28 0.36 0.29 -0.55 8.42 8.24 1xsaA18 LYS 94 HA -0.13 0.19 0.93 -0.75 4.32 4.55 1xsaA18 LYS 94 HB2 -0.35 -0.05 0.05 -0.04 1.87 1.48 1xsaA18 LYS 94 HB3 -0.16 0.00 -0.00 -0.04 1.79 1.59 1xsaA18 LYS 94 HG2 -0.13 0.06 -0.12 -0.04 1.46 1.23 1xsaA18 LYS 94 HG3 -0.17 0.33 -0.25 -0.04 1.46 1.33 1xsaA18 LYS 94 HD2 -0.17 -0.06 -0.05 -0.04 1.69 1.37 1xsaA18 LYS 94 HD3 -0.13 -0.11 -0.11 -0.04 1.68 1.29 1xsaA18 LYS 94 HE2 -0.10 0.19 0.03 -0.04 2.99 3.07 1xsaA18 LYS 94 HE3 -0.09 -0.11 -0.00 -0.04 2.99 2.75 1xsaA18 THR 95 H -0.09 0.49 0.31 -0.55 8.28 8.45 1xsaA18 THR 95 HA -0.11 0.10 0.72 -0.75 4.39 4.34 1xsaA18 THR 95 HB -0.04 0.02 0.20 -0.04 4.32 4.46 1xsaA18 THR 95 HG23 -0.05 -0.03 -0.17 -0.04 1.22 0.94 1xsaA18 VAL 96 H -0.12 0.40 0.15 -0.55 8.24 8.12 1xsaA18 VAL 96 HA -0.01 0.23 0.71 -0.75 4.13 4.30 1xsaA18 VAL 96 HB -0.16 0.25 0.07 -0.04 2.12 2.24 1xsaA18 VAL 96 HG13 -0.21 -0.05 -0.35 -0.04 0.97 0.32 1xsaA18 VAL 96 HG23 -0.05 0.04 -0.34 -0.04 0.95 0.56 1xsaA18 ILE 97 H 0.05 0.44 0.35 -0.55 8.25 8.53 1xsaA18 ILE 97 HA -0.26 0.26 1.21 -0.75 4.18 4.64 1xsaA18 ILE 97 HB -0.13 -0.09 0.11 -0.04 1.89 1.74 1xsaA18 ILE 97 HG12 -0.09 -0.05 -0.28 -0.04 1.49 1.03 1xsaA18 ILE 97 HG13 0.06 0.21 0.03 -0.04 1.21 1.47 1xsaA18 ILE 97 HG23 -0.86 -0.02 -0.18 -0.04 0.93 -0.16 1xsaA18 ILE 97 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1xsaA18 TYR 98 H -0.19 0.41 0.31 -0.55 8.29 8.27 1xsaA18 TYR 98 HA 0.04 0.31 0.87 -0.75 4.56 5.02 1xsaA18 TYR 98 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.04 1xsaA18 TYR 98 HB3 0.01 0.05 -0.12 -0.04 2.98 2.88 1xsaA18 TYR 98 HD2 -0.01 0.12 -0.36 -0.04 7.15 6.86 1xsaA18 TYR 98 HE2 -0.04 -0.00 -0.22 -0.04 6.85 6.55 1xsaA18 TRP 99 H 0.36 0.36 0.36 -0.55 7.97 8.51 1xsaA18 TRP 99 HA 0.16 0.40 1.02 -0.75 4.62 5.44 1xsaA18 TRP 99 HB2 0.05 0.02 0.11 -0.04 3.23 3.36 1xsaA18 TRP 99 HB3 0.04 0.04 0.04 -0.04 3.23 3.31 1xsaA18 TRP 99 HD1 0.02 0.00 0.04 -0.04 7.22 7.24 1xsaA18 TRP 99 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.10 1xsaA18 TRP 99 HE3 0.07 0.27 -0.03 -0.04 7.59 7.85 1xsaA18 TRP 99 HZ2 0.00 0.02 -0.07 -0.04 7.44 7.35 1xsaA18 TRP 99 HZ3 0.05 0.06 -0.20 -0.04 7.13 7.00 1xsaA18 TRP 99 HH2 0.01 -0.10 -0.18 -0.04 7.19 6.88 1xsaA18 LEU 100 H 0.33 0.22 0.29 -0.55 8.37 8.66 1xsaA18 LEU 100 HA 0.26 0.23 0.84 -0.75 4.35 4.92 1xsaA18 LEU 100 HB2 0.10 -0.02 0.24 -0.04 1.64 1.92 1xsaA18 LEU 100 HB3 0.29 0.04 0.06 -0.04 1.64 1.99 1xsaA18 LEU 100 HG 0.13 -0.00 0.06 -0.04 1.64 1.79 1xsaA18 LEU 100 HD13 -0.02 0.03 0.09 -0.04 0.93 0.99 1xsaA18 LEU 100 HD23 0.07 0.02 0.05 -0.04 0.89 0.98 1xsaA18 ALA 101 H 0.30 0.67 0.33 -0.55 8.40 9.15 1xsaA18 ALA 101 HA 0.02 0.17 0.88 -0.75 4.34 4.65 1xsaA18 ALA 101 HB3 0.00 -0.01 -0.23 -0.04 1.41 1.13 1xsaA18 GLU 102 H -0.15 0.31 0.30 -0.55 8.60 8.52 1xsaA18 GLU 102 HA -1.00 0.50 1.16 -0.75 4.29 4.19 1xsaA18 GLU 102 HB2 -0.25 -0.02 -0.02 -0.04 2.09 1.76 1xsaA18 GLU 102 HB3 -0.10 -0.04 0.13 -0.04 1.99 1.93 1xsaA18 GLU 102 HG2 -0.13 0.07 -0.26 -0.04 2.34 1.98 1xsaA18 GLU 102 HG3 -0.21 0.01 0.11 -0.04 2.34 2.21 1xsaA18 VAL 103 H -0.23 0.36 0.24 -0.55 8.24 8.06 1xsaA18 VAL 103 HA -0.06 0.32 0.88 -0.75 4.13 4.51 1xsaA18 VAL 103 HB -0.08 -0.01 0.01 -0.04 2.12 1.99 1xsaA18 VAL 103 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.94 1xsaA18 VAL 103 HG23 -0.33 0.03 0.00 -0.04 0.95 0.61 1xsaA18 LYS 104 H -0.04 0.68 0.32 -0.55 8.42 8.82 1xsaA18 LYS 104 HA -0.02 0.07 0.42 -0.75 4.32 4.03 1xsaA18 LYS 104 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.91 1xsaA18 LYS 104 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 1xsaA18 LYS 104 HG2 -0.03 0.21 0.23 -0.04 1.46 1.83 1xsaA18 LYS 104 HG3 -0.02 -0.06 -0.13 -0.04 1.46 1.21 1xsaA18 LYS 104 HD2 -0.01 0.04 0.07 -0.04 1.69 1.75 1xsaA18 LYS 104 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1xsaA18 LYS 104 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 1xsaA18 LYS 104 HE3 -0.02 0.07 -0.22 -0.04 2.99 2.78 1xsaA18 ASP 105 H -0.06 0.04 -0.64 -0.55 8.40 7.20 1xsaA18 ASP 105 HA -0.02 0.17 0.84 -0.75 4.63 4.87 1xsaA18 ASP 105 HB2 -0.04 0.00 0.12 -0.04 2.71 2.76 1xsaA18 ASP 105 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.52 1xsaA18 TYR 106 H 0.04 0.27 0.04 -0.55 8.29 8.09 1xsaA18 TYR 106 HA -0.34 0.10 0.35 -0.75 4.56 3.92 1xsaA18 TYR 106 HB2 -0.14 0.07 0.11 -0.04 3.06 3.07 1xsaA18 TYR 106 HB3 -0.13 -0.04 0.03 -0.04 2.98 2.80 1xsaA18 TYR 106 HD2 -0.16 0.07 -0.13 -0.04 7.15 6.88 1xsaA18 TYR 106 HE2 -0.12 0.03 -0.20 -0.04 6.85 6.52 1xsaA18 ASP 107 H -0.01 -0.01 -0.45 -0.55 8.40 7.37 1xsaA18 ASP 107 HA -0.12 0.22 0.71 -0.75 4.63 4.69 1xsaA18 ASP 107 HB2 0.01 -0.05 -0.02 -0.04 2.71 2.61 1xsaA18 ASP 107 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1xsaA18 VAL 108 H -0.15 0.54 -0.55 -0.55 8.24 7.52 1xsaA18 VAL 108 HA -0.01 -0.08 0.27 -0.75 4.13 3.55 1xsaA18 VAL 108 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 1xsaA18 VAL 108 HG13 0.12 0.02 -0.18 -0.04 0.97 0.89 1xsaA18 VAL 108 HG23 0.04 -0.06 -0.15 -0.04 0.95 0.75 1xsaA18 GLU 109 H 0.01 0.05 0.10 -0.55 8.60 8.22 1xsaA18 GLU 109 HA 0.04 0.16 0.74 -0.75 4.29 4.48 1xsaA18 GLU 109 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1xsaA18 GLU 109 HB3 0.00 -0.07 0.19 -0.04 1.99 2.07 1xsaA18 GLU 109 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 1xsaA18 GLU 109 HG3 -0.02 0.06 -0.28 -0.04 2.34 2.05 1xsaA18 ILE 110 H -0.07 0.21 0.01 -0.55 8.25 7.85 1xsaA18 ILE 110 HA -0.16 0.08 0.36 -0.75 4.18 3.71 1xsaA18 ILE 110 HB -2.01 -0.06 0.14 -0.04 1.89 -0.08 1xsaA18 ILE 110 HG12 0.28 0.07 -0.06 -0.04 1.49 1.75 1xsaA18 ILE 110 HG13 0.26 -0.06 -0.12 -0.04 1.21 1.25 1xsaA18 ILE 110 HG23 -0.37 0.05 -0.12 -0.04 0.93 0.45 1xsaA18 ILE 110 HD13 0.24 -0.02 -0.33 -0.04 0.88 0.73 1xsaA18 ARG 111 H -0.12 0.21 0.36 -0.55 8.46 8.36 1xsaA18 ARG 111 HA -0.11 -0.01 0.63 -0.75 4.34 4.09 1xsaA18 ARG 111 HB2 -0.05 0.06 0.25 -0.04 1.90 2.12 1xsaA18 ARG 111 HB3 -0.04 -0.05 -0.08 -0.04 1.80 1.59 1xsaA18 ARG 111 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1xsaA18 ARG 111 HG3 -0.05 -0.03 -0.19 -0.04 1.67 1.37 1xsaA18 ARG 111 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xsaA18 ARG 111 HD3 -0.02 0.07 0.07 -0.04 3.22 3.29 1xsaA18 LEU 112 H -0.06 0.10 0.07 -0.55 8.37 7.93 1xsaA18 LEU 112 HA -0.04 0.29 0.57 -0.75 4.35 4.42 1xsaA18 LEU 112 HB2 0.03 -0.05 0.23 -0.04 1.64 1.81 1xsaA18 LEU 112 HB3 0.05 -0.01 0.09 -0.04 1.64 1.74 1xsaA18 LEU 112 HG -0.06 0.02 0.01 -0.04 1.64 1.57 1xsaA18 LEU 112 HD13 0.18 -0.03 -0.36 -0.04 0.93 0.68 1xsaA18 LEU 112 HD23 -0.16 0.03 -0.36 -0.04 0.89 0.35 1xsaA18 SER 113 H -0.01 0.48 0.07 -0.55 8.46 8.45 1xsaA18 SER 113 HA 0.02 0.01 0.43 -0.75 4.49 4.19 1xsaA18 SER 113 HB2 -0.02 0.09 -0.01 -0.04 3.95 3.97 1xsaA18 SER 113 HB3 0.02 -0.13 0.09 -0.04 3.93 3.86 1xsaA18 HIS 114 H 0.10 0.07 0.10 -0.55 8.41 8.14 1xsaA18 HIS 114 HA -0.01 -0.00 0.31 -0.75 4.63 4.18 1xsaA18 HIS 114 HB2 -0.00 0.00 0.12 -0.04 3.26 3.34 1xsaA18 HIS 114 HB3 0.00 -0.03 0.18 -0.04 3.20 3.30 1xsaA18 HIS 114 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 1xsaA18 HIS 114 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1xsaA18 GLU 115 H -0.01 0.13 0.11 -0.55 8.60 8.29 1xsaA18 GLU 115 HA -0.23 -0.05 0.40 -0.75 4.29 3.65 1xsaA18 GLU 115 HB2 -0.16 0.13 -0.66 -0.04 2.09 1.36 1xsaA18 GLU 115 HB3 0.15 -0.05 0.01 -0.04 1.99 2.05 1xsaA18 GLU 115 HG2 -0.17 -0.10 0.04 -0.04 2.34 2.06 1xsaA18 GLU 115 HG3 -0.37 0.07 0.18 -0.04 2.34 2.19 1xsaA18 HIS 116 H 0.09 0.45 0.16 -0.55 8.41 8.57 1xsaA18 HIS 116 HA -0.12 -0.02 0.98 -0.75 4.63 4.71 1xsaA18 HIS 116 HB2 -0.05 0.24 0.13 -0.04 3.26 3.55 1xsaA18 HIS 116 HB3 -0.08 -0.05 -0.02 -0.04 3.20 3.02 1xsaA18 HIS 116 HD2 -0.10 -0.01 -0.41 -0.04 6.97 6.40 1xsaA18 HIS 116 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1xsaA18 GLN 117 H -0.09 0.31 0.27 -0.55 8.47 8.41 1xsaA18 GLN 117 HA 0.03 0.26 0.88 -0.75 4.36 4.77 1xsaA18 GLN 117 HB2 -0.06 -0.05 -0.09 -0.04 2.15 1.91 1xsaA18 GLN 117 HB3 -0.10 -0.00 0.13 -0.04 2.02 2.01 1xsaA18 GLN 117 HG2 -0.00 -0.00 0.22 -0.04 2.40 2.57 1xsaA18 GLN 117 HG3 0.00 0.06 0.11 -0.04 2.39 2.52 1xsaA18 GLN 117 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 1xsaA18 GLN 117 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 1xsaA18 ALA 118 H 0.04 0.15 -0.02 -0.55 8.40 8.03 1xsaA18 ALA 118 HA 0.11 0.11 0.63 -0.75 4.34 4.44 1xsaA18 ALA 118 HB3 -0.26 -0.03 -0.04 -0.04 1.41 1.04 1xsaA18 TYR 119 H 0.11 0.26 0.17 -0.55 8.29 8.28 1xsaA18 TYR 119 HA 0.32 0.36 0.91 -0.75 4.56 5.39 1xsaA18 TYR 119 HB2 -0.07 0.03 0.01 -0.04 3.06 2.98 1xsaA18 TYR 119 HB3 0.02 0.02 -0.25 -0.04 2.98 2.72 1xsaA18 TYR 119 HD2 -0.03 -0.06 -0.15 -0.04 7.15 6.87 1xsaA18 TYR 119 HE2 0.17 -0.00 -0.01 -0.04 6.85 6.97 1xsaA18 ARG 120 H -0.00 0.40 0.27 -0.55 8.46 8.57 1xsaA18 ARG 120 HA -0.22 0.17 0.85 -0.75 4.34 4.39 1xsaA18 ARG 120 HB2 -0.37 -0.05 -0.07 -0.04 1.90 1.37 1xsaA18 ARG 120 HB3 -0.16 0.00 -0.03 -0.04 1.80 1.58 1xsaA18 ARG 120 HG2 -0.07 0.12 -0.16 -0.04 1.67 1.51 1xsaA18 ARG 120 HG3 0.12 -0.14 -0.63 -0.04 1.67 0.98 1xsaA18 ARG 120 HD2 0.04 0.01 -0.14 -0.04 3.22 3.09 1xsaA18 ARG 120 HD3 -0.60 -0.03 -0.13 -0.04 3.22 2.42 1xsaA18 TRP 121 H 0.12 0.17 0.11 -0.55 7.97 7.83 1xsaA18 TRP 121 HA -0.01 0.29 0.81 -0.75 4.62 4.96 1xsaA18 TRP 121 HB2 -0.07 -0.03 0.18 -0.04 3.23 3.27 1xsaA18 TRP 121 HB3 -0.09 0.02 -0.00 -0.04 3.23 3.13 1xsaA18 TRP 121 HD1 0.03 -0.02 -0.06 -0.04 7.22 7.13 1xsaA18 TRP 121 HE1 0.11 0.05 -0.14 -0.04 10.20 10.18 1xsaA18 TRP 121 HE3 -0.05 0.00 -0.29 -0.04 7.59 7.22 1xsaA18 TRP 121 HZ2 -0.05 -0.00 -0.17 -0.04 7.44 7.18 1xsaA18 TRP 121 HZ3 -0.04 -0.18 -0.26 -0.04 7.13 6.61 1xsaA18 TRP 121 HH2 -0.10 -0.05 -0.23 -0.04 7.19 6.77 1xsaA18 LEU 122 H 0.06 0.74 0.31 -0.55 8.37 8.93 1xsaA18 LEU 122 HA 0.06 0.18 0.95 -0.75 4.35 4.78 1xsaA18 LEU 122 HB2 -0.01 0.03 -0.09 -0.04 1.64 1.54 1xsaA18 LEU 122 HB3 -0.04 -0.07 0.08 -0.04 1.64 1.57 1xsaA18 LEU 122 HG -0.10 -0.11 -0.65 -0.04 1.64 0.74 1xsaA18 LEU 122 HD13 -0.27 0.03 -0.18 -0.04 0.93 0.46 1xsaA18 LEU 122 HD23 -0.21 0.00 -0.16 -0.04 0.89 0.49 1xsaA18 GLY 123 H 0.04 0.03 0.20 -0.55 8.43 8.15 1xsaA18 GLY 123 HA2 0.04 0.43 0.78 -0.51 4.01 4.74 1xsaA18 GLY 123 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 1xsaA18 LEU 124 H 0.15 0.27 0.14 -0.55 8.37 8.38 1xsaA18 LEU 124 HA 0.60 0.12 0.32 -0.75 4.35 4.64 1xsaA18 LEU 124 HB2 0.55 0.10 0.06 -0.04 1.64 2.31 1xsaA18 LEU 124 HB3 0.12 -0.05 0.13 -0.04 1.64 1.80 1xsaA18 LEU 124 HG 0.12 -0.02 -0.34 -0.04 1.64 1.36 1xsaA18 LEU 124 HD13 0.20 0.01 -0.10 -0.04 0.93 1.00 1xsaA18 LEU 124 HD23 0.15 0.02 -0.04 -0.04 0.89 0.97 1xsaA18 GLU 125 H 0.07 0.14 -0.08 -0.55 8.60 8.19 1xsaA18 GLU 125 HA 0.03 0.11 0.39 -0.75 4.29 4.08 1xsaA18 GLU 125 HB2 0.01 0.07 0.04 -0.04 2.09 2.16 1xsaA18 GLU 125 HB3 0.02 0.04 0.12 -0.04 1.99 2.12 1xsaA18 GLU 125 HG2 0.02 -0.18 0.08 -0.04 2.34 2.21 1xsaA18 GLU 125 HG3 0.00 0.09 -0.11 -0.04 2.34 2.28 1xsaA18 GLU 126 H 0.03 0.08 -0.19 -0.55 8.60 7.96 1xsaA18 GLU 126 HA -0.05 0.07 0.38 -0.75 4.29 3.95 1xsaA18 GLU 126 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 1xsaA18 GLU 126 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.97 1xsaA18 GLU 126 HG2 -0.17 0.04 -0.17 -0.04 2.34 2.00 1xsaA18 GLU 126 HG3 -0.12 0.00 0.06 -0.04 2.34 2.25 1xsaA18 ALA 127 H 0.08 0.44 -0.49 -0.55 8.40 7.88 1xsaA18 ALA 127 HA -0.07 0.02 0.38 -0.75 4.34 3.91 1xsaA18 ALA 127 HB3 0.15 0.03 -0.02 -0.04 1.41 1.53 1xsaA18 CYS 128 H 0.02 0.43 -0.36 -0.55 8.50 8.04 1xsaA18 CYS 128 HA -0.02 -0.04 0.41 -0.75 4.58 4.17 1xsaA18 CYS 128 HB2 0.01 -0.07 0.07 -0.04 2.97 2.94 1xsaA18 CYS 128 HB3 0.01 0.14 0.28 -0.04 2.97 3.36 1xsaA18 GLN 129 H -0.04 0.39 -0.15 -0.55 8.47 8.13 1xsaA18 GLN 129 HA -0.04 0.04 0.41 -0.75 4.36 4.02 1xsaA18 GLN 129 HB2 -0.05 0.04 -0.09 -0.04 2.15 2.01 1xsaA18 GLN 129 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1xsaA18 GLN 129 HG2 -0.07 0.21 0.19 -0.04 2.40 2.69 1xsaA18 GLN 129 HG3 -0.07 -0.04 0.07 -0.04 2.39 2.31 1xsaA18 GLN 129 HE21 -0.01 -0.08 -0.22 -0.04 6.97 6.62 1xsaA18 GLN 129 HE22 -0.03 -0.04 -0.10 -0.04 7.69 7.48 1xsaA18 LEU 130 H -0.12 0.36 -0.15 -0.55 8.37 7.90 1xsaA18 LEU 130 HA 0.00 0.03 0.30 -0.75 4.35 3.93 1xsaA18 LEU 130 HB2 -0.24 0.01 0.02 -0.04 1.64 1.40 1xsaA18 LEU 130 HB3 -0.66 -0.06 -0.07 -0.04 1.64 0.80 1xsaA18 LEU 130 HG -0.32 0.22 0.12 -0.04 1.64 1.61 1xsaA18 LEU 130 HD13 -0.95 -0.04 -0.12 -0.04 0.93 -0.21 1xsaA18 LEU 130 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.19 1xsaA18 ALA 131 H -0.00 0.45 -0.32 -0.55 8.40 7.98 1xsaA18 ALA 131 HA 0.29 0.12 0.35 -0.75 4.34 4.34 1xsaA18 ALA 131 HB3 0.08 -0.03 0.05 -0.04 1.41 1.47 1xsaA18 GLN 132 H -0.06 0.49 -0.12 -0.55 8.47 8.23 1xsaA18 GLN 132 HA -0.15 0.00 0.33 -0.75 4.36 3.78 1xsaA18 GLN 132 HB2 -0.21 -0.08 0.09 -0.04 2.15 1.92 1xsaA18 GLN 132 HB3 -0.27 0.25 -0.56 -0.04 2.02 1.40 1xsaA18 GLN 132 HG2 -1.81 0.10 -0.03 -0.04 2.40 0.62 1xsaA18 GLN 132 HG3 -0.52 -0.17 -0.01 -0.04 2.39 1.65 1xsaA18 GLN 132 HE21 -0.10 -0.01 0.01 -0.04 6.97 6.83 1xsaA18 GLN 132 HE22 -0.47 -0.11 0.00 -0.04 7.69 7.07 1xsaA18 PHE 133 H -0.02 0.05 -0.89 -0.55 8.34 6.92 1xsaA18 PHE 133 HA -0.01 0.21 0.84 -0.75 4.62 4.91 1xsaA18 PHE 133 HB2 -0.09 -0.22 0.06 -0.04 3.15 2.85 1xsaA18 PHE 133 HB3 -0.06 -0.05 0.09 -0.04 3.06 2.99 1xsaA18 PHE 133 HD2 -0.05 -0.17 0.05 -0.04 7.28 7.07 1xsaA18 PHE 133 HE2 -0.01 0.15 0.15 -0.04 7.38 7.63 1xsaA18 PHE 133 HZ -0.09 -0.05 0.03 -0.04 7.32 7.16 1xsaA18 LYS 134 H 0.10 0.25 0.17 -0.55 8.42 8.40 1xsaA18 LYS 134 HA 0.03 0.11 0.37 -0.75 4.32 4.08 1xsaA18 LYS 134 HB2 0.03 0.09 0.15 -0.04 1.87 2.11 1xsaA18 LYS 134 HB3 0.05 -0.03 0.14 -0.04 1.79 1.91 1xsaA18 LYS 134 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1xsaA18 LYS 134 HG3 0.03 -0.05 -0.14 -0.04 1.46 1.26 1xsaA18 LYS 134 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1xsaA18 LYS 134 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 1xsaA18 LYS 134 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1xsaA18 LYS 134 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xsaA18 GLU 135 H 0.08 0.14 -0.10 -0.55 8.60 8.17 1xsaA18 GLU 135 HA 0.02 0.10 0.41 -0.75 4.29 4.07 1xsaA18 GLU 135 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1xsaA18 GLU 135 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1xsaA18 GLU 135 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 1xsaA18 GLU 135 HG3 0.04 -0.06 0.12 -0.04 2.34 2.40 1xsaA18 MET 136 H 0.08 0.05 -0.38 -0.55 8.47 7.68 1xsaA18 MET 136 HA 0.03 0.05 0.35 -0.75 4.52 4.21 1xsaA18 MET 136 HB2 0.25 0.01 0.11 -0.04 2.15 2.47 1xsaA18 MET 136 HB3 0.11 0.06 -0.02 -0.04 2.03 2.14 1xsaA18 MET 136 HG2 -0.19 -0.10 -0.02 -0.04 2.63 2.28 1xsaA18 MET 136 HG3 -0.01 0.17 0.05 -0.04 2.56 2.73 1xsaA18 MET 136 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1xsaA18 LYS 137 H 0.05 0.77 -0.11 -0.55 8.42 8.57 1xsaA18 LYS 137 HA -0.04 0.04 0.36 -0.75 4.32 3.93 1xsaA18 LYS 137 HB2 0.00 0.07 0.05 -0.04 1.87 1.96 1xsaA18 LYS 137 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1xsaA18 LYS 137 HG2 -0.00 -0.06 -0.10 -0.04 1.46 1.26 1xsaA18 LYS 137 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1xsaA18 LYS 137 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1xsaA18 LYS 137 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1xsaA18 LYS 137 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1xsaA18 LYS 137 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.93 1xsaA18 ALA 138 H -0.00 0.61 -0.23 -0.55 8.40 8.23 1xsaA18 ALA 138 HA -0.03 -0.00 0.48 -0.75 4.34 4.04 1xsaA18 ALA 138 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 1xsaA18 ALA 139 H -0.03 1.07 0.01 -0.55 8.40 8.90 1xsaA18 ALA 139 HA -0.20 -0.03 0.33 -0.75 4.34 3.68 1xsaA18 ALA 139 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 1xsaA18 LEU 140 H -0.18 0.73 -0.34 -0.55 8.37 8.04 1xsaA18 LEU 140 HA -0.69 0.04 0.44 -0.75 4.35 3.38 1xsaA18 LEU 140 HB2 -0.27 0.14 0.11 -0.04 1.64 1.58 1xsaA18 LEU 140 HB3 -0.76 -0.09 -0.07 -0.04 1.64 0.69 1xsaA18 LEU 140 HG -0.43 -0.06 -0.07 -0.04 1.64 1.04 1xsaA18 LEU 140 HD13 -0.20 -0.02 -0.21 -0.04 0.93 0.46 1xsaA18 LEU 140 HD23 -1.79 -0.01 -0.08 -0.04 0.89 -1.04 1xsaA18 GLN 141 H -0.10 0.72 -0.02 -0.55 8.47 8.52 1xsaA18 GLN 141 HA 0.12 -0.01 0.45 -0.75 4.36 4.16 1xsaA18 GLN 141 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 1xsaA18 GLN 141 HB3 -0.01 0.22 0.23 -0.04 2.02 2.41 1xsaA18 GLN 141 HG2 -0.01 0.02 -0.16 -0.04 2.40 2.21 1xsaA18 GLN 141 HG3 0.02 -0.05 -0.24 -0.04 2.39 2.08 1xsaA18 GLN 141 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1xsaA18 GLN 141 HE22 0.02 0.00 -0.07 -0.04 7.69 7.59 1xsaA18 GLU 142 H -0.13 1.07 0.09 -0.55 8.60 9.09 1xsaA18 GLU 142 HA -0.04 -0.00 0.40 -0.75 4.29 3.90 1xsaA18 GLU 142 HB2 -0.50 0.11 0.03 -0.04 2.09 1.68 1xsaA18 GLU 142 HB3 -0.17 -0.06 -0.01 -0.04 1.99 1.71 1xsaA18 GLU 142 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 1xsaA18 GLU 142 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 1xsaA18 GLY 143 H -0.34 0.40 -0.50 -0.55 8.43 7.44 1xsaA18 GLY 143 HA2 -0.27 -0.04 0.40 -0.51 4.01 3.59 1xsaA18 GLY 143 HA3 -0.22 0.13 0.30 -0.51 4.01 3.71 1xsaA18 HIS 144 H 0.05 0.57 -0.27 -0.55 8.41 8.21 1xsaA18 HIS 144 HA -0.05 -0.03 0.35 -0.75 4.63 4.15 1xsaA18 HIS 144 HB2 0.11 0.19 0.21 -0.04 3.26 3.73 1xsaA18 HIS 144 HB3 0.03 -0.05 -0.07 -0.04 3.20 3.07 1xsaA18 HIS 144 HD2 -0.18 -0.04 -0.01 -0.04 6.97 6.70 1xsaA18 HIS 144 HE1 -0.31 -0.12 -0.10 -0.04 7.75 7.17 1xsaA18 GLN 145 H 0.08 0.43 -0.42 -0.55 8.47 8.01 1xsaA18 GLN 145 HA 0.05 -0.01 0.35 -0.75 4.36 3.99 1xsaA18 GLN 145 HB2 0.05 -0.01 0.11 -0.04 2.15 2.25 1xsaA18 GLN 145 HB3 0.07 0.21 0.18 -0.04 2.02 2.44 1xsaA18 GLN 145 HG2 0.05 0.01 -0.27 -0.04 2.40 2.14 1xsaA18 GLN 145 HG3 0.03 -0.04 0.00 -0.04 2.39 2.34 1xsaA18 GLN 145 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1xsaA18 GLN 145 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1xsaA18 PHE 146 H 0.19 0.43 -0.15 -0.55 8.34 8.25 1xsaA18 PHE 146 HA 0.05 0.04 0.38 -0.75 4.62 4.34 1xsaA18 PHE 146 HB2 0.11 0.02 0.10 -0.04 3.15 3.33 1xsaA18 PHE 146 HB3 0.06 0.06 0.08 -0.04 3.06 3.22 1xsaA18 PHE 146 HD2 0.11 -0.00 -0.29 -0.04 7.28 7.06 1xsaA18 PHE 146 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 1xsaA18 PHE 146 HZ 0.08 0.01 -0.03 -0.04 7.32 7.34 1xsaA18 LEU 147 H 0.17 0.43 -0.21 -0.55 8.37 8.22 1xsaA18 LEU 147 HA 0.19 -0.03 0.34 -0.75 4.35 4.10 1xsaA18 LEU 147 HB2 0.02 0.15 0.10 -0.04 1.64 1.87 1xsaA18 LEU 147 HB3 -0.07 -0.06 -0.00 -0.04 1.64 1.47 1xsaA18 LEU 147 HG -0.11 0.37 0.10 -0.04 1.64 1.96 1xsaA18 LEU 147 HD13 -1.21 -0.02 -0.11 -0.04 0.93 -0.45 1xsaA18 LEU 147 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 1xsaA18 CYS 148 H 0.05 0.57 -0.29 -0.55 8.50 8.28 1xsaA18 CYS 148 HA 0.00 -0.07 0.32 -0.75 4.58 4.07 1xsaA18 CYS 148 HB2 -0.02 -0.10 0.06 -0.04 2.97 2.87 1xsaA18 CYS 148 HB3 0.01 0.15 0.14 -0.04 2.97 3.23 1xsaA18 SER 149 H -0.05 0.36 -0.56 -0.55 8.46 7.66 1xsaA18 SER 149 HA -0.09 0.02 0.58 -0.75 4.49 4.25 1xsaA18 SER 149 HB2 -0.23 -0.00 0.14 -0.04 3.95 3.82 1xsaA18 SER 149 HB3 -0.57 0.04 0.08 -0.04 3.93 3.44 1xsaA18 ILE 150 H 0.01 0.38 -0.35 -0.55 8.25 7.73 1xsaA18 ILE 150 HA 0.03 0.14 0.67 -0.75 4.18 4.26 1xsaA18 ILE 150 HB 0.14 -0.01 0.20 -0.04 1.89 2.18 1xsaA18 ILE 150 HG12 0.29 0.01 -0.11 -0.04 1.49 1.63 1xsaA18 ILE 150 HG13 0.26 0.28 0.00 -0.04 1.21 1.70 1xsaA18 ILE 150 HG23 0.16 0.05 0.10 -0.04 0.93 1.19 1xsaA18 ILE 150 HD13 0.42 -0.03 -0.07 -0.04 0.88 1.16 1xsaA18 GLU 151 H 0.08 0.12 0.11 -0.55 8.60 8.37 1xsaA18 GLU 151 HA 0.03 0.19 0.61 -0.75 4.29 4.36 1xsaA18 GLU 151 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 1xsaA18 GLU 151 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1xsaA18 GLU 151 HG2 0.03 0.07 0.14 -0.04 2.34 2.54 1xsaA18 GLU 151 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1xsaA18 ALA 152 H 0.06 0.08 -0.69 -0.55 8.40 7.30 1xsaA18 ALA 152 HA 0.06 0.03 0.36 -0.75 4.34 4.03 1xsaA18 ALA 152 HB3 0.05 -0.04 -0.13 -0.04 1.41 1.24 1xsaA18 LEU 153 H 0.01 0.20 -0.27 -0.55 8.37 7.77 1xsaA18 LEU 153 HA -0.01 -0.02 0.14 -0.75 4.35 3.71 1xsaA18 LEU 153 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 1xsaA18 LEU 153 HB3 -0.01 0.14 0.11 -0.04 1.64 1.84 1xsaA18 LEU 153 HG 0.01 -0.06 -0.17 -0.04 1.64 1.38 1xsaA18 LEU 153 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.85 1xsaA18 LEU 153 HD23 -0.01 0.06 0.04 -0.04 0.89 0.94