============================================================================= 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 -8.020 6.239 -16.490 -99.200 -91.000 PHE 31 1.000 -9.241 5.026 -10.030 -99.200 -91.000 HIS 41 0.900 -8.520 -14.647 0.153 -99.200 -91.000 HIS 42 0.900 -2.956 -8.872 -2.579 -99.200 -91.000 TRP 43 1.040 -10.375 -6.164 -3.654 -99.200 -91.000 TRP6 43 1.020 -11.139 -6.858 -5.814 -99.200 -91.000 HIS 49 0.900 11.122 -7.733 -8.807 -99.200 -91.000 PHE 81 1.000 0.976 11.489 -9.504 -99.200 -91.000 TYR 87 0.840 2.994 -2.403 -2.044 -99.200 -91.000 TYR 98 0.840 0.187 1.111 -8.055 -99.200 -91.000 TRP 99 1.040 4.155 5.057 -15.596 -99.200 -91.000 TRP6 99 1.020 5.774 3.412 -14.961 -99.200 -91.000 TYR 106 0.840 -18.125 0.707 -19.703 -99.200 -91.000 HIS 114 0.900 0.112 -18.571 -11.175 -99.200 -91.000 HIS 116 0.900 -3.777 -10.398 -9.094 -99.200 -91.000 TYR 119 0.840 -12.756 -9.016 -14.319 -99.200 -91.000 TRP 121 1.040 -13.559 -2.724 -15.422 -99.200 -91.000 TRP6 121 1.020 -11.739 -1.283 -16.009 -99.200 -91.000 PHE 133 1.000 -2.628 -2.051 -0.282 -99.200 -91.000 HIS 144 0.900 -10.580 8.965 -10.369 -99.200 -91.000 PHE 146 1.000 -2.205 14.185 -16.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsaA4 GLY 1 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 1xsaA4 GLY 1 HA3 0.01 -0.02 0.23 -0.51 4.01 3.71 1xsaA4 PRO 2 HA 0.02 0.09 0.42 -0.51 4.44 4.46 1xsaA4 PRO 2 HB2 0.02 -0.03 0.01 -0.04 2.28 2.24 1xsaA4 PRO 2 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1xsaA4 PRO 2 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 1xsaA4 PRO 2 HG3 0.01 -0.00 0.05 -0.04 2.03 2.05 1xsaA4 PRO 2 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1xsaA4 PRO 2 HD3 0.01 0.20 0.15 -0.04 3.65 3.96 1xsaA4 LEU 3 H 0.02 0.04 -0.25 -0.55 8.37 7.64 1xsaA4 LEU 3 HA 0.10 0.09 0.54 -0.75 4.35 4.33 1xsaA4 LEU 3 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 1xsaA4 LEU 3 HB3 -0.01 -0.03 -0.36 -0.04 1.64 1.20 1xsaA4 LEU 3 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 1xsaA4 LEU 3 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1xsaA4 LEU 3 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.65 1xsaA4 GLY 4 H 0.20 0.31 0.24 -0.55 8.43 8.63 1xsaA4 GLY 4 HA2 0.06 -0.07 0.34 -0.51 4.01 3.83 1xsaA4 GLY 4 HA3 0.05 0.07 0.50 -0.51 4.01 4.12 1xsaA4 SER 5 H 0.03 0.07 0.14 -0.55 8.46 8.15 1xsaA4 SER 5 HA 0.03 0.01 0.45 -0.75 4.49 4.22 1xsaA4 SER 5 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 1xsaA4 SER 5 HB3 0.01 -0.02 0.14 -0.04 3.93 4.03 1xsaA4 MET 6 H -0.04 0.00 0.12 -0.55 8.47 8.01 1xsaA4 MET 6 HA -0.10 -0.06 0.40 -0.75 4.52 4.00 1xsaA4 MET 6 HB2 -0.09 0.25 -0.02 -0.04 2.15 2.26 1xsaA4 MET 6 HB3 -0.09 0.00 0.06 -0.04 2.03 1.96 1xsaA4 MET 6 HG2 -0.03 -0.14 -0.47 -0.04 2.63 1.94 1xsaA4 MET 6 HG3 -0.04 0.03 -0.11 -0.04 2.56 2.40 1xsaA4 MET 6 HE3 -0.04 0.01 0.03 -0.04 2.10 2.06 1xsaA4 ALA 7 H -0.19 0.08 0.13 -0.55 8.40 7.88 1xsaA4 ALA 7 HA -1.43 0.11 0.70 -0.75 4.34 2.97 1xsaA4 ALA 7 HB3 -0.13 -0.01 0.02 -0.04 1.41 1.24 1xsaA4 LEU 8 H -0.20 0.08 0.07 -0.55 8.37 7.77 1xsaA4 LEU 8 HA -0.07 0.21 0.91 -0.75 4.35 4.65 1xsaA4 LEU 8 HB2 0.07 -0.10 0.17 -0.04 1.64 1.74 1xsaA4 LEU 8 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1xsaA4 LEU 8 HG -0.05 -0.05 -0.01 -0.04 1.64 1.48 1xsaA4 LEU 8 HD13 0.10 -0.05 0.06 -0.04 0.93 1.01 1xsaA4 LEU 8 HD23 -0.08 0.10 -0.34 -0.04 0.89 0.52 1xsaA4 ARG 9 H 0.19 0.18 0.20 -0.55 8.46 8.49 1xsaA4 ARG 9 HA 0.01 0.31 1.05 -0.75 4.34 4.95 1xsaA4 ARG 9 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 1xsaA4 ARG 9 HB3 0.05 -0.01 0.16 -0.04 1.80 1.96 1xsaA4 ARG 9 HG2 0.03 -0.06 -0.20 -0.04 1.67 1.40 1xsaA4 ARG 9 HG3 0.02 0.09 -0.24 -0.04 1.67 1.51 1xsaA4 ARG 9 HD2 0.04 -0.07 -0.09 -0.04 3.22 3.06 1xsaA4 ARG 9 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1xsaA4 ALA 10 H 0.02 1.23 0.45 -0.55 8.40 9.56 1xsaA4 ALA 10 HA 0.08 0.10 1.00 -0.75 4.34 4.76 1xsaA4 ALA 10 HB3 0.12 0.00 -0.28 -0.04 1.41 1.21 1xsaA4 CYS 11 H 0.12 0.71 0.29 -0.55 8.50 9.07 1xsaA4 CYS 11 HA 0.19 -0.06 1.02 -0.75 4.58 4.98 1xsaA4 CYS 11 HB2 0.31 -0.08 0.10 -0.04 2.97 3.26 1xsaA4 CYS 11 HB3 0.47 -0.11 0.05 -0.04 2.97 3.34 1xsaA4 GLY 12 H 0.33 1.09 0.50 -0.55 8.43 9.81 1xsaA4 GLY 12 HA2 0.11 0.21 1.00 -0.51 4.01 4.82 1xsaA4 GLY 12 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 1xsaA4 LEU 13 H -0.03 0.43 0.16 -0.55 8.37 8.38 1xsaA4 LEU 13 HA 0.19 -0.00 0.99 -0.75 4.35 4.77 1xsaA4 LEU 13 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1xsaA4 LEU 13 HB3 0.06 0.03 -0.26 -0.04 1.64 1.43 1xsaA4 LEU 13 HG 0.07 -0.01 -0.37 -0.04 1.64 1.29 1xsaA4 LEU 13 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 1xsaA4 LEU 13 HD23 0.17 0.01 -0.20 -0.04 0.89 0.83 1xsaA4 ILE 14 H 0.09 1.19 0.36 -0.55 8.25 9.34 1xsaA4 ILE 14 HA -0.15 0.02 0.49 -0.75 4.18 3.79 1xsaA4 ILE 14 HB 0.14 0.01 0.17 -0.04 1.89 2.17 1xsaA4 ILE 14 HG12 -0.01 -0.10 -0.17 -0.04 1.49 1.17 1xsaA4 ILE 14 HG13 0.01 0.04 -0.18 -0.04 1.21 1.03 1xsaA4 ILE 14 HG23 0.10 0.01 -0.11 -0.04 0.93 0.89 1xsaA4 ILE 14 HD13 -0.26 -0.01 -0.15 -0.04 0.88 0.42 1xsaA4 ILE 15 H -0.02 0.35 0.40 -0.55 8.25 8.43 1xsaA4 ILE 15 HA 0.04 0.09 0.58 -0.75 4.18 4.14 1xsaA4 ILE 15 HB -0.10 0.05 0.24 -0.04 1.89 2.04 1xsaA4 ILE 15 HG12 -0.00 -0.09 -0.13 -0.04 1.49 1.22 1xsaA4 ILE 15 HG13 -0.06 0.23 0.16 -0.04 1.21 1.50 1xsaA4 ILE 15 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 1xsaA4 ILE 15 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.80 1xsaA4 PHE 16 H -0.20 0.44 0.40 -0.55 8.34 8.42 1xsaA4 PHE 16 HA 0.39 0.16 0.94 -0.75 4.62 5.35 1xsaA4 PHE 16 HB2 -0.24 0.07 0.07 -0.04 3.15 3.01 1xsaA4 PHE 16 HB3 0.21 -0.04 -0.26 -0.04 3.06 2.93 1xsaA4 PHE 16 HD2 0.08 0.04 -0.26 -0.04 7.28 7.10 1xsaA4 PHE 16 HE2 0.07 -0.11 -0.12 -0.04 7.38 7.19 1xsaA4 PHE 16 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 1xsaA4 ARG 17 H 0.35 0.49 0.31 -0.55 8.46 9.06 1xsaA4 ARG 17 HA -0.12 0.10 1.02 -0.75 4.34 4.58 1xsaA4 ARG 17 HB2 -0.94 0.00 -0.05 -0.04 1.90 0.88 1xsaA4 ARG 17 HB3 -0.72 -0.03 0.07 -0.04 1.80 1.09 1xsaA4 ARG 17 HG2 -0.94 -0.01 -0.05 -0.04 1.67 0.63 1xsaA4 ARG 17 HG3 -0.19 0.05 -0.49 -0.04 1.67 1.00 1xsaA4 ARG 17 HD2 -0.15 -0.12 0.15 -0.04 3.22 3.06 1xsaA4 ARG 17 HD3 -0.33 0.05 -0.11 -0.04 3.22 2.80 1xsaA4 ARG 18 H 0.09 0.15 0.14 -0.55 8.46 8.28 1xsaA4 ARG 18 HA 0.11 0.24 0.77 -0.75 4.34 4.71 1xsaA4 ARG 18 HB2 0.09 0.08 -0.09 -0.04 1.90 1.94 1xsaA4 ARG 18 HB3 0.20 -0.09 -0.05 -0.04 1.80 1.83 1xsaA4 ARG 18 HG2 0.11 -0.09 0.13 -0.04 1.67 1.79 1xsaA4 ARG 18 HG3 0.08 0.10 -0.08 -0.04 1.67 1.73 1xsaA4 ARG 18 HD2 0.16 -0.04 -0.06 -0.04 3.22 3.23 1xsaA4 ARG 18 HD3 0.13 -0.05 -0.04 -0.04 3.22 3.22 1xsaA4 CYS 19 H 0.07 0.80 0.32 -0.55 8.50 9.14 1xsaA4 CYS 19 HA 0.12 0.11 0.60 -0.75 4.58 4.65 1xsaA4 CYS 19 HB2 0.04 -0.06 0.03 -0.04 2.97 2.94 1xsaA4 CYS 19 HB3 0.02 -0.11 0.16 -0.04 2.97 3.01 1xsaA4 LEU 20 H -0.06 0.09 0.14 -0.55 8.37 8.00 1xsaA4 LEU 20 HA -0.02 0.09 0.39 -0.75 4.35 4.05 1xsaA4 LEU 20 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.63 1xsaA4 LEU 20 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 1xsaA4 LEU 20 HG -0.12 -0.07 0.17 -0.04 1.64 1.58 1xsaA4 LEU 20 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 1xsaA4 LEU 20 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 1xsaA4 ILE 21 H -0.01 0.09 -0.15 -0.55 8.25 7.63 1xsaA4 ILE 21 HA -0.00 0.16 0.42 -0.75 4.18 4.00 1xsaA4 ILE 21 HB -0.01 -0.09 -0.44 -0.04 1.89 1.30 1xsaA4 ILE 21 HG12 -0.01 -0.01 0.20 -0.04 1.49 1.62 1xsaA4 ILE 21 HG13 -0.01 0.08 0.10 -0.04 1.21 1.35 1xsaA4 ILE 21 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1xsaA4 ILE 21 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 1xsaA4 PRO 22 HA -0.01 -0.10 0.19 -0.51 4.44 4.01 1xsaA4 PRO 22 HB2 -0.02 0.17 -0.04 -0.04 2.28 2.36 1xsaA4 PRO 22 HB3 -0.02 -0.14 0.05 -0.04 2.02 1.87 1xsaA4 PRO 22 HG2 -0.02 0.13 0.09 -0.04 2.03 2.19 1xsaA4 PRO 22 HG3 -0.02 -0.12 0.13 -0.04 2.03 1.98 1xsaA4 PRO 22 HD2 -0.01 0.18 0.19 -0.04 3.68 4.00 1xsaA4 PRO 22 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 1xsaA4 LYS 23 H -0.00 -0.04 -0.02 -0.55 8.42 7.80 1xsaA4 LYS 23 HA -0.01 0.25 0.58 -0.75 4.32 4.39 1xsaA4 LYS 23 HB2 0.00 -0.32 0.27 -0.04 1.87 1.79 1xsaA4 LYS 23 HB3 -0.00 0.10 0.13 -0.04 1.79 1.98 1xsaA4 LYS 23 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 1xsaA4 LYS 23 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1xsaA4 LYS 23 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1xsaA4 LYS 23 HD3 -0.01 0.12 -0.19 -0.04 1.68 1.56 1xsaA4 LYS 23 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1xsaA4 LYS 23 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xsaA4 VAL 24 H -0.00 0.01 0.18 -0.55 8.24 7.87 1xsaA4 VAL 24 HA -0.01 0.27 0.73 -0.75 4.13 4.37 1xsaA4 VAL 24 HB -0.00 0.07 0.08 -0.04 2.12 2.22 1xsaA4 VAL 24 HG13 -0.00 -0.10 0.13 -0.04 0.97 0.96 1xsaA4 VAL 24 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 1xsaA4 ASP 25 H -0.00 -0.30 0.20 -0.55 8.40 7.75 1xsaA4 ASP 25 HA -0.01 0.15 0.37 -0.75 4.63 4.38 1xsaA4 ASP 25 HB2 -0.01 -0.05 -0.18 -0.04 2.71 2.44 1xsaA4 ASP 25 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.77 1xsaA4 ASN 26 H -0.00 -0.25 0.21 -0.55 8.53 7.93 1xsaA4 ASN 26 HA 0.00 0.08 0.62 -0.75 4.76 4.71 1xsaA4 ASN 26 HB2 0.01 -0.06 0.09 -0.04 2.88 2.89 1xsaA4 ASN 26 HB3 0.02 0.12 0.16 -0.04 2.79 3.06 1xsaA4 ASN 26 HD21 0.02 0.07 0.07 -0.04 7.03 7.15 1xsaA4 ASN 26 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 1xsaA4 ASN 27 H -0.02 -0.13 -0.48 -0.55 8.53 7.35 1xsaA4 ASN 27 HA -0.04 -0.01 0.33 -0.75 4.76 4.29 1xsaA4 ASN 27 HB2 -0.07 0.36 0.16 -0.04 2.88 3.29 1xsaA4 ASN 27 HB3 -0.12 -0.02 0.09 -0.04 2.79 2.70 1xsaA4 ASN 27 HD21 -0.05 -0.05 -0.07 -0.04 7.03 6.83 1xsaA4 ASN 27 HD22 -0.05 0.08 -0.05 -0.04 7.74 7.68 1xsaA4 ALA 28 H -0.02 0.17 0.05 -0.55 8.40 8.05 1xsaA4 ALA 28 HA 0.03 0.07 0.18 -0.75 4.34 3.86 1xsaA4 ALA 28 HB3 0.01 0.06 -0.16 -0.04 1.41 1.29 1xsaA4 ILE 29 H -0.02 -0.09 -0.42 -0.55 8.25 7.18 1xsaA4 ILE 29 HA 0.08 0.25 0.72 -0.75 4.18 4.48 1xsaA4 ILE 29 HB 0.13 -0.08 0.02 -0.04 1.89 1.91 1xsaA4 ILE 29 HG12 0.04 -0.07 -0.21 -0.04 1.49 1.20 1xsaA4 ILE 29 HG13 -0.01 -0.01 -0.08 -0.04 1.21 1.07 1xsaA4 ILE 29 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.53 1xsaA4 ILE 29 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.71 1xsaA4 GLU 30 H 0.07 0.43 0.31 -0.55 8.60 8.87 1xsaA4 GLU 30 HA -0.05 0.12 0.95 -0.75 4.29 4.55 1xsaA4 GLU 30 HB2 0.20 -0.06 -0.00 -0.04 2.09 2.19 1xsaA4 GLU 30 HB3 0.21 -0.04 -0.17 -0.04 1.99 1.95 1xsaA4 GLU 30 HG2 0.06 0.04 -0.36 -0.04 2.34 2.03 1xsaA4 GLU 30 HG3 0.05 0.07 -0.55 -0.04 2.34 1.88 1xsaA4 PHE 31 H 0.12 1.06 0.45 -0.55 8.34 9.41 1xsaA4 PHE 31 HA 0.17 0.30 1.13 -0.75 4.62 5.46 1xsaA4 PHE 31 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 1xsaA4 PHE 31 HB3 -0.03 0.03 -0.04 -0.04 3.06 2.97 1xsaA4 PHE 31 HD2 0.06 0.12 -0.20 -0.04 7.28 7.22 1xsaA4 PHE 31 HE2 -0.07 -0.05 -0.13 -0.04 7.38 7.09 1xsaA4 PHE 31 HZ -1.18 0.12 -0.00 -0.04 7.32 6.22 1xsaA4 LEU 32 H -0.02 0.63 0.23 -0.55 8.37 8.66 1xsaA4 LEU 32 HA -0.66 0.42 1.05 -0.75 4.35 4.41 1xsaA4 LEU 32 HB2 -3.38 -0.01 -0.10 -0.04 1.64 -1.89 1xsaA4 LEU 32 HB3 -0.87 -0.04 0.07 -0.04 1.64 0.77 1xsaA4 LEU 32 HG -0.40 -0.03 -0.23 -0.04 1.64 0.94 1xsaA4 LEU 32 HD13 -0.57 0.05 -0.13 -0.04 0.93 0.23 1xsaA4 LEU 32 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.37 1xsaA4 LEU 33 H -0.17 0.35 0.22 -0.55 8.37 8.22 1xsaA4 LEU 33 HA 0.03 0.16 0.68 -0.75 4.35 4.47 1xsaA4 LEU 33 HB2 -0.04 -0.00 -0.06 -0.04 1.64 1.49 1xsaA4 LEU 33 HB3 0.41 -0.05 -0.15 -0.04 1.64 1.81 1xsaA4 LEU 33 HG -0.02 -0.04 -0.41 -0.04 1.64 1.13 1xsaA4 LEU 33 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1xsaA4 LEU 33 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.65 1xsaA4 LEU 34 H 0.19 0.32 0.13 -0.55 8.37 8.46 1xsaA4 LEU 34 HA 0.21 0.34 1.10 -0.75 4.35 5.26 1xsaA4 LEU 34 HB2 -0.46 0.03 0.09 -0.04 1.64 1.25 1xsaA4 LEU 34 HB3 -0.19 0.00 0.01 -0.04 1.64 1.42 1xsaA4 LEU 34 HG -0.15 -0.07 -0.22 -0.04 1.64 1.16 1xsaA4 LEU 34 HD13 -0.40 -0.01 -0.24 -0.04 0.93 0.24 1xsaA4 LEU 34 HD23 0.05 0.10 -0.16 -0.04 0.89 0.84 1xsaA4 GLN 35 H -0.55 0.49 0.16 -0.55 8.47 8.02 1xsaA4 GLN 35 HA -0.93 0.47 0.80 -0.75 4.36 3.95 1xsaA4 GLN 35 HB2 -3.21 -0.02 -0.12 -0.04 2.15 -1.24 1xsaA4 GLN 35 HB3 -0.84 -0.07 0.01 -0.04 2.02 1.08 1xsaA4 GLN 35 HG2 -0.65 -0.06 -0.31 -0.04 2.40 1.35 1xsaA4 GLN 35 HG3 -1.56 0.04 -0.44 -0.04 2.39 0.38 1xsaA4 GLN 35 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.91 1xsaA4 GLN 35 HE22 -0.07 0.18 -0.10 -0.04 7.69 7.65 1xsaA4 ALA 36 H -0.60 0.45 0.25 -0.55 8.40 7.96 1xsaA4 ALA 36 HA -0.46 0.07 0.74 -0.75 4.34 3.94 1xsaA4 ALA 36 HB3 -0.66 0.03 0.15 -0.04 1.41 0.90 1xsaA4 SER 37 H -0.28 0.17 0.34 -0.55 8.46 8.15 1xsaA4 SER 37 HA -0.56 0.17 0.58 -0.75 4.49 3.92 1xsaA4 SER 37 HB2 -0.26 0.03 0.06 -0.04 3.95 3.73 1xsaA4 SER 37 HB3 -0.17 0.00 0.08 -0.04 3.93 3.80 1xsaA4 ASP 38 H -0.21 0.08 -0.18 -0.55 8.40 7.55 1xsaA4 ASP 38 HA -0.05 0.20 0.69 -0.75 4.63 4.71 1xsaA4 ASP 38 HB2 -0.09 0.03 0.08 -0.04 2.71 2.68 1xsaA4 ASP 38 HB3 -0.01 0.01 0.16 -0.04 2.70 2.81 1xsaA4 GLY 39 H -0.07 0.09 -0.64 -0.55 8.43 7.26 1xsaA4 GLY 39 HA2 0.03 0.25 0.77 -0.51 4.01 4.55 1xsaA4 GLY 39 HA3 0.02 -0.10 0.33 -0.51 4.01 3.75 1xsaA4 ILE 40 H 0.09 0.11 0.11 -0.55 8.25 8.02 1xsaA4 ILE 40 HA -0.13 0.21 0.69 -0.75 4.18 4.20 1xsaA4 ILE 40 HB -0.05 0.04 0.12 -0.04 1.89 1.97 1xsaA4 ILE 40 HG12 0.08 0.12 -0.42 -0.04 1.49 1.22 1xsaA4 ILE 40 HG13 0.10 0.00 -0.06 -0.04 1.21 1.21 1xsaA4 ILE 40 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1xsaA4 ILE 40 HD13 0.26 -0.05 0.01 -0.04 0.88 1.06 1xsaA4 HIS 41 H 0.12 -0.06 -0.23 -0.55 8.41 7.69 1xsaA4 HIS 41 HA -0.32 0.19 0.29 -0.75 4.63 4.04 1xsaA4 HIS 41 HB2 -0.07 0.18 0.47 -0.04 3.26 3.80 1xsaA4 HIS 41 HB3 -0.17 -0.08 0.04 -0.04 3.20 2.95 1xsaA4 HIS 41 HD2 -0.05 -0.05 -0.05 -0.04 6.97 6.78 1xsaA4 HIS 41 HE1 -0.05 0.09 -0.03 -0.04 7.75 7.71 1xsaA4 HIS 42 H -0.58 0.01 0.20 -0.55 8.41 7.49 1xsaA4 HIS 42 HA 0.04 0.28 0.91 -0.75 4.63 5.10 1xsaA4 HIS 42 HB2 0.23 0.13 0.05 -0.04 3.26 3.62 1xsaA4 HIS 42 HB3 0.09 -0.03 -0.08 -0.04 3.20 3.14 1xsaA4 HIS 42 HD2 0.11 0.10 -0.56 -0.04 6.97 6.57 1xsaA4 HIS 42 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 1xsaA4 TRP 43 H 0.41 0.31 0.17 -0.55 7.97 8.32 1xsaA4 TRP 43 HA 0.15 0.36 0.74 -0.75 4.62 5.11 1xsaA4 TRP 43 HB2 0.09 0.33 -0.10 -0.04 3.23 3.52 1xsaA4 TRP 43 HB3 0.07 -0.11 -0.25 -0.04 3.23 2.90 1xsaA4 TRP 43 HD1 0.04 0.13 -0.03 -0.04 7.22 7.32 1xsaA4 TRP 43 HE1 0.02 0.02 -0.12 -0.04 10.20 10.07 1xsaA4 TRP 43 HE3 0.00 -0.10 -0.73 -0.04 7.59 6.72 1xsaA4 TRP 43 HZ2 -0.01 0.02 -0.14 -0.04 7.44 7.26 1xsaA4 TRP 43 HZ3 -0.04 0.28 -0.24 -0.04 7.13 7.09 1xsaA4 TRP 43 HH2 -0.05 -0.02 -0.28 -0.04 7.19 6.80 1xsaA4 THR 44 H 0.33 0.34 0.27 -0.55 8.28 8.67 1xsaA4 THR 44 HA 0.17 0.05 0.50 -0.75 4.39 4.35 1xsaA4 THR 44 HB 0.04 0.12 -0.18 -0.04 4.32 4.27 1xsaA4 THR 44 HG23 0.22 0.01 -0.09 -0.04 1.22 1.31 1xsaA4 PRO 45 HA -0.12 0.20 0.53 -0.51 4.44 4.54 1xsaA4 PRO 45 HB2 -0.49 -0.05 -0.19 -0.04 2.28 1.51 1xsaA4 PRO 45 HB3 -0.25 0.10 0.17 -0.04 2.02 2.00 1xsaA4 PRO 45 HG2 -0.81 -0.03 -0.05 -0.04 2.03 1.10 1xsaA4 PRO 45 HG3 -0.23 0.05 0.02 -0.04 2.03 1.83 1xsaA4 PRO 45 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1xsaA4 PRO 45 HD3 0.02 0.11 0.13 -0.04 3.65 3.87 1xsaA4 PRO 46 HA -0.16 0.06 0.32 -0.51 4.44 4.14 1xsaA4 PRO 46 HB2 -0.07 -0.09 0.23 -0.04 2.28 2.31 1xsaA4 PRO 46 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 1xsaA4 PRO 46 HG2 -0.11 0.03 0.17 -0.04 2.03 2.08 1xsaA4 PRO 46 HG3 -0.15 0.07 0.08 -0.04 2.03 1.99 1xsaA4 PRO 46 HD2 -0.14 0.13 0.33 -0.04 3.68 3.95 1xsaA4 PRO 46 HD3 -0.15 0.20 0.26 -0.04 3.65 3.92 1xsaA4 LYS 47 H 0.00 0.25 0.28 -0.55 8.42 8.40 1xsaA4 LYS 47 HA 0.08 0.22 1.02 -0.75 4.32 4.88 1xsaA4 LYS 47 HB2 0.22 -0.08 -0.32 -0.04 1.87 1.65 1xsaA4 LYS 47 HB3 0.13 -0.01 -0.29 -0.04 1.79 1.58 1xsaA4 LYS 47 HG2 0.10 0.09 0.07 -0.04 1.46 1.68 1xsaA4 LYS 47 HG3 0.15 -0.05 -0.26 -0.04 1.46 1.27 1xsaA4 LYS 47 HD2 0.33 -0.06 -0.22 -0.04 1.69 1.70 1xsaA4 LYS 47 HD3 0.24 0.02 -0.14 -0.04 1.68 1.77 1xsaA4 LYS 47 HE2 0.16 -0.01 -0.15 -0.04 2.99 2.95 1xsaA4 LYS 47 HE3 -0.13 -0.05 -0.14 -0.04 2.99 2.63 1xsaA4 GLY 48 H 0.10 0.53 0.27 -0.55 8.43 8.77 1xsaA4 GLY 48 HA2 0.10 0.17 0.86 -0.51 4.01 4.63 1xsaA4 GLY 48 HA3 0.07 0.04 0.31 -0.51 4.01 3.92 1xsaA4 HIS 49 H 0.16 0.11 0.12 -0.55 8.41 8.25 1xsaA4 HIS 49 HA 0.03 0.03 0.44 -0.75 4.63 4.37 1xsaA4 HIS 49 HB2 0.02 -0.03 0.05 -0.04 3.26 3.26 1xsaA4 HIS 49 HB3 0.02 -0.00 0.03 -0.04 3.20 3.20 1xsaA4 HIS 49 HD2 0.01 -0.11 -0.21 -0.04 6.97 6.62 1xsaA4 HIS 49 HE1 -0.00 -0.10 0.22 -0.04 7.75 7.83 1xsaA4 VAL 50 H -0.73 0.31 0.29 -0.55 8.24 7.55 1xsaA4 VAL 50 HA -0.21 0.06 0.83 -0.75 4.13 4.06 1xsaA4 VAL 50 HB -0.12 0.22 0.18 -0.04 2.12 2.35 1xsaA4 VAL 50 HG13 -0.14 -0.01 -0.13 -0.04 0.97 0.65 1xsaA4 VAL 50 HG23 -0.04 -0.04 -0.18 -0.04 0.95 0.65 1xsaA4 GLU 51 H -0.14 0.07 0.19 -0.55 8.60 8.18 1xsaA4 GLU 51 HA -0.06 0.31 0.83 -0.75 4.29 4.61 1xsaA4 GLU 51 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 1xsaA4 GLU 51 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 1xsaA4 GLU 51 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 1xsaA4 GLU 51 HG3 0.05 0.13 0.02 -0.04 2.34 2.50 1xsaA4 PRO 52 HA -0.01 0.09 0.30 -0.51 4.44 4.31 1xsaA4 PRO 52 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1xsaA4 PRO 52 HB3 0.01 0.16 0.04 -0.04 2.02 2.19 1xsaA4 PRO 52 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1xsaA4 PRO 52 HG3 0.02 0.13 -0.04 -0.04 2.03 2.10 1xsaA4 PRO 52 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1xsaA4 PRO 52 HD3 0.04 0.19 -0.12 -0.04 3.65 3.71 1xsaA4 GLY 53 H -0.02 -0.14 -1.05 -0.55 8.43 6.67 1xsaA4 GLY 53 HA2 -0.01 0.22 0.87 -0.51 4.01 4.58 1xsaA4 GLY 53 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1xsaA4 GLU 54 H -0.03 0.01 0.03 -0.55 8.60 8.06 1xsaA4 GLU 54 HA -0.02 0.13 0.75 -0.75 4.29 4.39 1xsaA4 GLU 54 HB2 -0.03 0.05 -0.04 -0.04 2.09 2.04 1xsaA4 GLU 54 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 1xsaA4 GLU 54 HG2 -0.03 -0.06 0.12 -0.04 2.34 2.33 1xsaA4 GLU 54 HG3 -0.06 0.02 0.25 -0.04 2.34 2.51 1xsaA4 ASP 55 H -0.03 0.03 0.10 -0.55 8.40 7.96 1xsaA4 ASP 55 HA -0.01 0.28 0.59 -0.75 4.63 4.74 1xsaA4 ASP 55 HB2 -0.03 0.14 0.09 -0.04 2.71 2.87 1xsaA4 ASP 55 HB3 -0.05 -0.34 0.04 -0.04 2.70 2.31 1xsaA4 ASP 56 H 0.05 0.20 0.12 -0.55 8.40 8.22 1xsaA4 ASP 56 HA 0.12 0.20 0.36 -0.75 4.63 4.54 1xsaA4 ASP 56 HB2 0.30 -0.10 0.15 -0.04 2.71 3.03 1xsaA4 ASP 56 HB3 0.40 0.07 -0.02 -0.04 2.70 3.11 1xsaA4 LEU 57 H -0.07 0.14 -0.00 -0.55 8.37 7.89 1xsaA4 LEU 57 HA -0.50 0.15 0.43 -0.75 4.35 3.68 1xsaA4 LEU 57 HB2 -1.95 0.07 0.05 -0.04 1.64 -0.23 1xsaA4 LEU 57 HB3 -0.55 -0.02 0.06 -0.04 1.64 1.09 1xsaA4 LEU 57 HG -0.46 -0.05 -0.31 -0.04 1.64 0.78 1xsaA4 LEU 57 HD13 -1.21 0.02 -0.04 -0.04 0.93 -0.34 1xsaA4 LEU 57 HD23 -0.55 0.02 -0.06 -0.04 0.89 0.27 1xsaA4 GLU 58 H -0.14 0.04 -0.29 -0.55 8.60 7.66 1xsaA4 GLU 58 HA -0.11 0.08 0.33 -0.75 4.29 3.83 1xsaA4 GLU 58 HB2 -0.05 -0.18 0.12 -0.04 2.09 1.94 1xsaA4 GLU 58 HB3 -0.05 0.10 0.06 -0.04 1.99 2.06 1xsaA4 GLU 58 HG2 -0.11 -0.09 0.05 -0.04 2.34 2.15 1xsaA4 GLU 58 HG3 -0.06 0.09 0.06 -0.04 2.34 2.39 1xsaA4 THR 59 H -0.01 0.36 -0.73 -0.55 8.28 7.35 1xsaA4 THR 59 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 1xsaA4 THR 59 HB 0.05 0.22 0.24 -0.04 4.32 4.79 1xsaA4 THR 59 HG23 0.05 -0.03 -0.16 -0.04 1.22 1.04 1xsaA4 ALA 60 H 0.08 0.36 -0.13 -0.55 8.40 8.16 1xsaA4 ALA 60 HA 0.11 0.28 0.36 -0.75 4.34 4.33 1xsaA4 ALA 60 HB3 0.24 -0.04 -0.20 -0.04 1.41 1.38 1xsaA4 LEU 61 H -0.05 0.87 -0.13 -0.55 8.37 8.51 1xsaA4 LEU 61 HA -0.03 0.02 0.35 -0.75 4.35 3.93 1xsaA4 LEU 61 HB2 -0.08 0.06 0.13 -0.04 1.64 1.70 1xsaA4 LEU 61 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.48 1xsaA4 LEU 61 HG -0.15 0.02 -0.07 -0.04 1.64 1.41 1xsaA4 LEU 61 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 1xsaA4 LEU 61 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1xsaA4 ARG 62 H -0.02 0.56 -0.34 -0.55 8.46 8.11 1xsaA4 ARG 62 HA -0.02 -0.03 0.43 -0.75 4.34 3.97 1xsaA4 ARG 62 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.98 1xsaA4 ARG 62 HB3 -0.00 0.14 0.29 -0.04 1.80 2.18 1xsaA4 ARG 62 HG2 -0.00 -0.01 -0.22 -0.04 1.67 1.40 1xsaA4 ARG 62 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1xsaA4 ARG 62 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xsaA4 ARG 62 HD3 -0.00 0.05 0.01 -0.04 3.22 3.23 1xsaA4 ALA 63 H 0.01 1.00 0.05 -0.55 8.40 8.91 1xsaA4 ALA 63 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1xsaA4 ALA 63 HB3 0.03 0.01 -0.06 -0.04 1.41 1.36 1xsaA4 THR 64 H -0.00 1.01 -0.06 -0.55 8.28 8.68 1xsaA4 THR 64 HA -0.04 -0.07 0.46 -0.75 4.39 3.98 1xsaA4 THR 64 HB -0.02 0.06 0.20 -0.04 4.32 4.52 1xsaA4 THR 64 HG23 -0.02 -0.05 -0.08 -0.04 1.22 1.03 1xsaA4 GLN 65 H -0.02 0.53 -0.26 -0.55 8.47 8.18 1xsaA4 GLN 65 HA -0.03 -0.01 0.28 -0.75 4.36 3.85 1xsaA4 GLN 65 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.05 1xsaA4 GLN 65 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 1xsaA4 GLN 65 HG2 -0.02 0.04 -0.30 -0.04 2.40 2.08 1xsaA4 GLN 65 HG3 -0.02 -0.04 -0.29 -0.04 2.39 2.01 1xsaA4 GLN 65 HE21 -0.01 0.04 -0.07 -0.04 6.97 6.89 1xsaA4 GLN 65 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1xsaA4 GLU 66 H -0.02 0.69 -0.03 -0.55 8.60 8.70 1xsaA4 GLU 66 HA -0.01 0.03 0.53 -0.75 4.29 4.07 1xsaA4 GLU 66 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.11 1xsaA4 GLU 66 HB3 -0.00 -0.05 0.10 -0.04 1.99 2.00 1xsaA4 GLU 66 HG2 -0.02 0.02 -0.20 -0.04 2.34 2.10 1xsaA4 GLU 66 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1xsaA4 GLU 67 H -0.03 1.18 0.15 -0.55 8.60 9.35 1xsaA4 GLU 67 HA 0.01 0.02 0.52 -0.75 4.29 4.09 1xsaA4 GLU 67 HB2 -0.06 0.19 0.06 -0.04 2.09 2.24 1xsaA4 GLU 67 HB3 -0.20 -0.03 -0.00 -0.04 1.99 1.72 1xsaA4 GLU 67 HG2 -0.10 -0.07 0.00 -0.04 2.34 2.13 1xsaA4 GLU 67 HG3 0.05 -0.01 0.00 -0.04 2.34 2.34 1xsaA4 ALA 68 H -0.09 0.28 0.08 -0.55 8.40 8.13 1xsaA4 ALA 68 HA -0.14 0.13 0.58 -0.75 4.34 4.16 1xsaA4 ALA 68 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 1xsaA4 GLY 69 H -0.06 0.03 -0.36 -0.55 8.43 7.50 1xsaA4 GLY 69 HA2 -0.04 0.26 0.44 -0.51 4.01 4.17 1xsaA4 GLY 69 HA3 -0.06 -0.03 0.77 -0.51 4.01 4.18 1xsaA4 ILE 70 H -0.04 0.38 -0.02 -0.55 8.25 8.01 1xsaA4 ILE 70 HA -0.01 0.13 0.86 -0.75 4.18 4.40 1xsaA4 ILE 70 HB -0.01 -0.04 -0.08 -0.04 1.89 1.72 1xsaA4 ILE 70 HG12 0.04 0.04 -0.30 -0.04 1.49 1.23 1xsaA4 ILE 70 HG13 -0.03 0.03 -0.40 -0.04 1.21 0.77 1xsaA4 ILE 70 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1xsaA4 ILE 70 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 1xsaA4 GLU 71 H -0.01 0.14 0.12 -0.55 8.60 8.31 1xsaA4 GLU 71 HA -0.02 0.22 0.67 -0.75 4.29 4.41 1xsaA4 GLU 71 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.09 1xsaA4 GLU 71 HB3 -0.02 0.14 0.05 -0.04 1.99 2.12 1xsaA4 GLU 71 HG2 -0.01 0.07 0.11 -0.04 2.34 2.47 1xsaA4 GLU 71 HG3 -0.02 -0.31 -0.16 -0.04 2.34 1.82 1xsaA4 ALA 72 H -0.03 0.20 0.15 -0.55 8.40 8.17 1xsaA4 ALA 72 HA -0.03 0.10 0.39 -0.75 4.34 4.05 1xsaA4 ALA 72 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1xsaA4 GLY 73 H -0.02 0.00 -0.29 -0.55 8.43 7.57 1xsaA4 GLY 73 HA2 -0.02 0.09 0.34 -0.51 4.01 3.91 1xsaA4 GLY 73 HA3 -0.02 0.01 0.25 -0.51 4.01 3.75 1xsaA4 GLN 74 H -0.02 0.21 -0.46 -0.55 8.47 7.66 1xsaA4 GLN 74 HA -0.02 0.17 0.77 -0.75 4.36 4.54 1xsaA4 GLN 74 HB2 -0.01 -0.11 0.14 -0.04 2.15 2.13 1xsaA4 GLN 74 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 1xsaA4 GLN 74 HG2 -0.01 0.05 0.07 -0.04 2.40 2.47 1xsaA4 GLN 74 HG3 -0.00 0.04 -0.16 -0.04 2.39 2.22 1xsaA4 GLN 74 HE21 0.01 -0.01 0.06 -0.04 6.97 6.98 1xsaA4 GLN 74 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.64 1xsaA4 LEU 75 H -0.02 0.29 -0.35 -0.55 8.37 7.75 1xsaA4 LEU 75 HA -0.05 0.39 1.02 -0.75 4.35 4.96 1xsaA4 LEU 75 HB2 -0.03 -0.08 -0.01 -0.04 1.64 1.47 1xsaA4 LEU 75 HB3 -0.04 -0.10 -0.15 -0.04 1.64 1.32 1xsaA4 LEU 75 HG -0.01 -0.03 -0.38 -0.04 1.64 1.18 1xsaA4 LEU 75 HD13 -0.01 -0.03 -0.37 -0.04 0.93 0.48 1xsaA4 LEU 75 HD23 -0.01 -0.00 -0.33 -0.04 0.89 0.51 1xsaA4 THR 76 H -0.05 0.33 0.28 -0.55 8.28 8.29 1xsaA4 THR 76 HA -0.02 0.19 0.96 -0.75 4.39 4.77 1xsaA4 THR 76 HB -0.01 0.03 -0.00 -0.04 4.32 4.30 1xsaA4 THR 76 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1xsaA4 ILE 77 H -0.02 0.18 0.09 -0.55 8.25 7.94 1xsaA4 ILE 77 HA 0.03 0.23 0.77 -0.75 4.18 4.46 1xsaA4 ILE 77 HB -0.06 0.00 0.16 -0.04 1.89 1.96 1xsaA4 ILE 77 HG12 -0.06 -0.02 -0.10 -0.04 1.49 1.27 1xsaA4 ILE 77 HG13 -0.12 0.00 0.02 -0.04 1.21 1.07 1xsaA4 ILE 77 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1xsaA4 ILE 77 HD13 -0.17 -0.00 -0.09 -0.04 0.88 0.57 1xsaA4 ILE 78 H 0.11 0.40 0.20 -0.55 8.25 8.41 1xsaA4 ILE 78 HA 0.08 0.06 0.32 -0.75 4.18 3.89 1xsaA4 ILE 78 HB 0.13 -0.04 0.01 -0.04 1.89 1.95 1xsaA4 ILE 78 HG12 0.37 -0.01 -0.07 -0.04 1.49 1.74 1xsaA4 ILE 78 HG13 0.22 0.00 -0.04 -0.04 1.21 1.35 1xsaA4 ILE 78 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.56 1xsaA4 ILE 78 HD13 0.21 0.00 -0.11 -0.04 0.88 0.94 1xsaA4 GLU 79 H 0.09 0.12 -0.23 -0.55 8.60 8.03 1xsaA4 GLU 79 HA 0.25 -0.03 0.27 -0.75 4.29 4.02 1xsaA4 GLU 79 HB2 0.01 0.29 -0.05 -0.04 2.09 2.29 1xsaA4 GLU 79 HB3 0.08 -0.06 0.11 -0.04 1.99 2.08 1xsaA4 GLU 79 HG2 0.03 -0.08 -0.04 -0.04 2.34 2.20 1xsaA4 GLU 79 HG3 0.01 0.25 -0.32 -0.04 2.34 2.24 1xsaA4 GLY 80 H -0.04 0.12 0.15 -0.55 8.43 8.12 1xsaA4 GLY 80 HA2 -0.01 -0.00 0.42 -0.51 4.01 3.91 1xsaA4 GLY 80 HA3 -0.92 0.09 0.35 -0.51 4.01 3.02 1xsaA4 PHE 81 H -0.14 1.15 0.40 -0.55 8.34 9.20 1xsaA4 PHE 81 HA -0.01 0.14 0.87 -0.75 4.62 4.87 1xsaA4 PHE 81 HB2 0.02 0.01 0.04 -0.04 3.15 3.17 1xsaA4 PHE 81 HB3 -0.03 -0.04 0.15 -0.04 3.06 3.10 1xsaA4 PHE 81 HD2 0.02 0.01 -0.23 -0.04 7.28 7.05 1xsaA4 PHE 81 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 1xsaA4 PHE 81 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.17 1xsaA4 LYS 82 H -0.35 0.28 0.07 -0.55 8.42 7.87 1xsaA4 LYS 82 HA -0.34 0.23 0.84 -0.75 4.32 4.30 1xsaA4 LYS 82 HB2 0.12 -0.03 -0.27 -0.04 1.87 1.65 1xsaA4 LYS 82 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 1xsaA4 LYS 82 HG2 -1.73 0.03 -0.01 -0.04 1.46 -0.29 1xsaA4 LYS 82 HG3 0.43 -0.06 -0.08 -0.04 1.46 1.71 1xsaA4 LYS 82 HD2 -0.18 -0.01 -0.61 -0.04 1.69 0.86 1xsaA4 LYS 82 HD3 -0.54 0.07 -0.21 -0.04 1.68 0.96 1xsaA4 LYS 82 HE2 -0.29 -0.05 -0.12 -0.04 2.99 2.49 1xsaA4 LYS 82 HE3 0.17 -0.01 -0.12 -0.04 2.99 3.00 1xsaA4 ARG 83 H -0.35 0.31 0.23 -0.55 8.46 8.10 1xsaA4 ARG 83 HA -0.18 0.14 0.56 -0.75 4.34 4.10 1xsaA4 ARG 83 HB2 -0.10 -0.02 0.09 -0.04 1.90 1.83 1xsaA4 ARG 83 HB3 -0.21 0.09 -0.27 -0.04 1.80 1.36 1xsaA4 ARG 83 HG2 -0.05 0.01 -0.52 -0.04 1.67 1.06 1xsaA4 ARG 83 HG3 0.15 0.03 -0.17 -0.04 1.67 1.64 1xsaA4 ARG 83 HD2 0.08 -0.11 -0.22 -0.04 3.22 2.93 1xsaA4 ARG 83 HD3 -0.11 -0.12 0.12 -0.04 3.22 3.08 1xsaA4 GLU 84 H -0.12 0.17 0.09 -0.55 8.60 8.21 1xsaA4 GLU 84 HA -0.18 0.12 0.76 -0.75 4.29 4.24 1xsaA4 GLU 84 HB2 -0.08 -0.02 0.18 -0.04 2.09 2.12 1xsaA4 GLU 84 HB3 -0.09 0.02 -0.00 -0.04 1.99 1.87 1xsaA4 GLU 84 HG2 -0.09 0.03 -0.11 -0.04 2.34 2.12 1xsaA4 GLU 84 HG3 -0.09 -0.06 -0.10 -0.04 2.34 2.04 1xsaA4 LEU 85 H -0.22 0.13 0.56 -0.55 8.37 8.30 1xsaA4 LEU 85 HA -0.16 -0.07 0.42 -0.75 4.35 3.79 1xsaA4 LEU 85 HB2 -0.58 -0.10 0.02 -0.04 1.64 0.94 1xsaA4 LEU 85 HB3 -0.58 -0.03 -0.10 -0.04 1.64 0.89 1xsaA4 LEU 85 HG -0.24 -0.04 -0.05 -0.04 1.64 1.26 1xsaA4 LEU 85 HD13 -0.27 0.00 -0.15 -0.04 0.93 0.47 1xsaA4 LEU 85 HD23 -0.78 -0.01 -0.23 -0.04 0.89 -0.17 1xsaA4 ASN 86 H -0.07 0.09 0.26 -0.55 8.53 8.26 1xsaA4 ASN 86 HA -0.20 0.34 1.10 -0.75 4.76 5.25 1xsaA4 ASN 86 HB2 -0.06 -0.08 0.12 -0.04 2.88 2.82 1xsaA4 ASN 86 HB3 -0.11 0.03 -0.03 -0.04 2.79 2.64 1xsaA4 ASN 86 HD21 -0.07 -0.06 -0.05 -0.04 7.03 6.80 1xsaA4 ASN 86 HD22 -0.06 -0.04 -0.05 -0.04 7.74 7.55 1xsaA4 TYR 87 H -0.53 0.54 0.29 -0.55 8.29 8.04 1xsaA4 TYR 87 HA -0.03 0.10 0.66 -0.75 4.56 4.53 1xsaA4 TYR 87 HB2 -0.02 -0.10 0.12 -0.04 3.06 3.01 1xsaA4 TYR 87 HB3 -0.12 -0.00 -0.17 -0.04 2.98 2.64 1xsaA4 TYR 87 HD2 -0.19 -0.15 -0.34 -0.04 7.15 6.43 1xsaA4 TYR 87 HE2 -0.20 0.01 -0.18 -0.04 6.85 6.45 1xsaA4 VAL 88 H 0.16 0.13 0.10 -0.55 8.24 8.09 1xsaA4 VAL 88 HA -0.06 0.41 0.58 -0.75 4.13 4.31 1xsaA4 VAL 88 HB 0.01 -0.10 -0.42 -0.04 2.12 1.57 1xsaA4 VAL 88 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 1xsaA4 VAL 88 HG23 0.07 0.03 -0.20 -0.04 0.95 0.81 1xsaA4 ALA 89 H 0.39 -0.10 -0.10 -0.55 8.40 8.04 1xsaA4 ALA 89 HA 0.26 0.02 0.29 -0.75 4.34 4.15 1xsaA4 ALA 89 HB3 0.16 0.04 -0.02 -0.04 1.41 1.55 1xsaA4 ARG 90 H 0.09 0.05 0.21 -0.55 8.46 8.26 1xsaA4 ARG 90 HA 0.05 0.01 0.45 -0.75 4.34 4.10 1xsaA4 ARG 90 HB2 0.04 0.02 0.17 -0.04 1.90 2.08 1xsaA4 ARG 90 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 1xsaA4 ARG 90 HG2 0.05 0.02 0.06 -0.04 1.67 1.75 1xsaA4 ARG 90 HG3 0.07 -0.07 0.11 -0.04 1.67 1.74 1xsaA4 ARG 90 HD2 0.05 -0.04 0.03 -0.04 3.22 3.22 1xsaA4 ARG 90 HD3 0.04 0.02 0.05 -0.04 3.22 3.28 1xsaA4 ASN 91 H 0.04 0.27 0.11 -0.55 8.53 8.39 1xsaA4 ASN 91 HA 0.02 -0.02 0.29 -0.75 4.76 4.29 1xsaA4 ASN 91 HB2 0.00 -0.14 0.17 -0.04 2.88 2.87 1xsaA4 ASN 91 HB3 0.01 0.23 -0.14 -0.04 2.79 2.85 1xsaA4 ASN 91 HD21 0.02 -0.10 -0.31 -0.04 7.03 6.59 1xsaA4 ASN 91 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.58 1xsaA4 LYS 92 H -0.01 0.06 0.10 -0.55 8.42 8.01 1xsaA4 LYS 92 HA -0.03 0.00 0.42 -0.75 4.32 3.96 1xsaA4 LYS 92 HB2 -0.02 -0.04 -0.46 -0.04 1.87 1.31 1xsaA4 LYS 92 HB3 -0.05 0.05 0.12 -0.04 1.79 1.88 1xsaA4 LYS 92 HG2 -0.03 0.05 0.03 -0.04 1.46 1.46 1xsaA4 LYS 92 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.38 1xsaA4 LYS 92 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 1xsaA4 LYS 92 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 1xsaA4 LYS 92 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.95 1xsaA4 LYS 92 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1xsaA4 PRO 93 HA -0.11 0.08 0.23 -0.51 4.44 4.13 1xsaA4 PRO 93 HB2 -0.07 0.03 -0.06 -0.04 2.28 2.14 1xsaA4 PRO 93 HB3 -0.06 -0.04 -0.07 -0.04 2.02 1.81 1xsaA4 PRO 93 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1xsaA4 PRO 93 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 1xsaA4 PRO 93 HD2 -0.04 0.12 0.19 -0.04 3.68 3.91 1xsaA4 PRO 93 HD3 -0.03 0.03 0.18 -0.04 3.65 3.79 1xsaA4 LYS 94 H -0.31 0.46 0.36 -0.55 8.42 8.37 1xsaA4 LYS 94 HA -0.14 0.14 0.95 -0.75 4.32 4.52 1xsaA4 LYS 94 HB2 -0.38 -0.10 0.05 -0.04 1.87 1.40 1xsaA4 LYS 94 HB3 -0.17 0.19 0.07 -0.04 1.79 1.84 1xsaA4 LYS 94 HG2 -0.12 0.05 -0.09 -0.04 1.46 1.26 1xsaA4 LYS 94 HG3 -0.16 0.21 -0.28 -0.04 1.46 1.20 1xsaA4 LYS 94 HD2 -0.13 -0.11 -0.07 -0.04 1.69 1.34 1xsaA4 LYS 94 HD3 -0.12 0.04 -0.19 -0.04 1.68 1.38 1xsaA4 LYS 94 HE2 -0.07 0.12 0.01 -0.04 2.99 3.00 1xsaA4 LYS 94 HE3 -0.06 -0.14 0.02 -0.04 2.99 2.76 1xsaA4 THR 95 H -0.10 0.39 0.26 -0.55 8.28 8.28 1xsaA4 THR 95 HA -0.15 0.11 0.76 -0.75 4.39 4.36 1xsaA4 THR 95 HB -0.05 -0.03 0.13 -0.04 4.32 4.33 1xsaA4 THR 95 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 1xsaA4 VAL 96 H -0.14 0.56 0.24 -0.55 8.24 8.35 1xsaA4 VAL 96 HA -0.01 0.23 0.82 -0.75 4.13 4.41 1xsaA4 VAL 96 HB -0.09 0.12 -0.06 -0.04 2.12 2.05 1xsaA4 VAL 96 HG13 0.01 -0.05 -0.37 -0.04 0.97 0.51 1xsaA4 VAL 96 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.63 1xsaA4 ILE 97 H 0.04 0.57 0.39 -0.55 8.25 8.69 1xsaA4 ILE 97 HA -0.25 0.10 1.29 -0.75 4.18 4.57 1xsaA4 ILE 97 HB -0.22 -0.09 0.15 -0.04 1.89 1.69 1xsaA4 ILE 97 HG12 -0.14 -0.02 -0.24 -0.04 1.49 1.06 1xsaA4 ILE 97 HG13 -0.01 0.22 -0.02 -0.04 1.21 1.36 1xsaA4 ILE 97 HG23 -1.19 -0.02 -0.02 -0.04 0.93 -0.34 1xsaA4 ILE 97 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 1xsaA4 TYR 98 H -0.18 0.26 0.27 -0.55 8.29 8.09 1xsaA4 TYR 98 HA -0.01 0.27 0.88 -0.75 4.56 4.95 1xsaA4 TYR 98 HB2 -0.09 -0.05 0.09 -0.04 3.06 2.98 1xsaA4 TYR 98 HB3 -0.05 0.04 -0.09 -0.04 2.98 2.84 1xsaA4 TYR 98 HD2 -0.05 0.09 -0.39 -0.04 7.15 6.76 1xsaA4 TYR 98 HE2 -0.05 -0.01 -0.18 -0.04 6.85 6.57 1xsaA4 TRP 99 H 0.30 0.42 0.38 -0.55 7.97 8.53 1xsaA4 TRP 99 HA 0.10 0.32 1.00 -0.75 4.62 5.29 1xsaA4 TRP 99 HB2 0.03 0.04 0.11 -0.04 3.23 3.38 1xsaA4 TRP 99 HB3 0.03 0.04 -0.01 -0.04 3.23 3.25 1xsaA4 TRP 99 HD1 0.02 -0.01 0.04 -0.04 7.22 7.24 1xsaA4 TRP 99 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 1xsaA4 TRP 99 HE3 0.05 0.21 -0.07 -0.04 7.59 7.74 1xsaA4 TRP 99 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.37 1xsaA4 TRP 99 HZ3 0.03 0.09 -0.31 -0.04 7.13 6.90 1xsaA4 TRP 99 HH2 0.01 -0.10 -0.15 -0.04 7.19 6.91 1xsaA4 LEU 100 H 0.31 0.20 0.26 -0.55 8.37 8.58 1xsaA4 LEU 100 HA 0.26 0.21 0.80 -0.75 4.35 4.87 1xsaA4 LEU 100 HB2 0.11 -0.03 0.23 -0.04 1.64 1.91 1xsaA4 LEU 100 HB3 0.29 0.04 0.06 -0.04 1.64 1.99 1xsaA4 LEU 100 HG 0.12 0.02 0.07 -0.04 1.64 1.80 1xsaA4 LEU 100 HD13 0.00 0.04 0.10 -0.04 0.93 1.03 1xsaA4 LEU 100 HD23 0.11 0.01 0.03 -0.04 0.89 1.01 1xsaA4 ALA 101 H 0.30 0.68 0.31 -0.55 8.40 9.15 1xsaA4 ALA 101 HA 0.03 0.19 0.87 -0.75 4.34 4.67 1xsaA4 ALA 101 HB3 0.01 -0.00 -0.24 -0.04 1.41 1.13 1xsaA4 GLU 102 H -0.15 0.27 0.28 -0.55 8.60 8.45 1xsaA4 GLU 102 HA -1.01 0.45 1.14 -0.75 4.29 4.13 1xsaA4 GLU 102 HB2 -0.31 -0.01 -0.04 -0.04 2.09 1.68 1xsaA4 GLU 102 HB3 -0.11 -0.05 0.12 -0.04 1.99 1.91 1xsaA4 GLU 102 HG2 -0.16 0.06 -0.29 -0.04 2.34 1.91 1xsaA4 GLU 102 HG3 -0.28 0.03 0.11 -0.04 2.34 2.17 1xsaA4 VAL 103 H -0.25 0.37 0.22 -0.55 8.24 8.04 1xsaA4 VAL 103 HA -0.06 0.32 0.88 -0.75 4.13 4.51 1xsaA4 VAL 103 HB -0.07 -0.02 0.02 -0.04 2.12 2.01 1xsaA4 VAL 103 HG13 0.17 -0.01 -0.14 -0.04 0.97 0.95 1xsaA4 VAL 103 HG23 -0.33 0.03 0.02 -0.04 0.95 0.63 1xsaA4 LYS 104 H -0.05 0.63 0.30 -0.55 8.42 8.75 1xsaA4 LYS 104 HA -0.03 0.07 0.40 -0.75 4.32 4.00 1xsaA4 LYS 104 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1xsaA4 LYS 104 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 1xsaA4 LYS 104 HG2 -0.03 0.22 0.22 -0.04 1.46 1.83 1xsaA4 LYS 104 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1xsaA4 LYS 104 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1xsaA4 LYS 104 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1xsaA4 LYS 104 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1xsaA4 LYS 104 HE3 -0.02 0.08 -0.23 -0.04 2.99 2.77 1xsaA4 ASP 105 H -0.06 0.04 -0.69 -0.55 8.40 7.14 1xsaA4 ASP 105 HA -0.02 0.17 0.86 -0.75 4.63 4.88 1xsaA4 ASP 105 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 1xsaA4 ASP 105 HB3 -0.02 -0.04 -0.07 -0.04 2.70 2.52 1xsaA4 TYR 106 H 0.04 0.26 0.05 -0.55 8.29 8.10 1xsaA4 TYR 106 HA -0.33 0.10 0.34 -0.75 4.56 3.92 1xsaA4 TYR 106 HB2 -0.13 0.07 0.10 -0.04 3.06 3.05 1xsaA4 TYR 106 HB3 -0.12 -0.04 0.05 -0.04 2.98 2.83 1xsaA4 TYR 106 HD2 -0.15 0.06 -0.20 -0.04 7.15 6.82 1xsaA4 TYR 106 HE2 -0.11 -0.00 -0.07 -0.04 6.85 6.63 1xsaA4 ASP 107 H 0.03 -0.00 -0.40 -0.55 8.40 7.49 1xsaA4 ASP 107 HA -0.02 0.21 0.69 -0.75 4.63 4.77 1xsaA4 ASP 107 HB2 0.05 0.03 0.10 -0.04 2.71 2.86 1xsaA4 ASP 107 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.70 1xsaA4 VAL 108 H -0.10 0.53 -0.59 -0.55 8.24 7.52 1xsaA4 VAL 108 HA 0.01 -0.09 0.27 -0.75 4.13 3.57 1xsaA4 VAL 108 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 1xsaA4 VAL 108 HG13 0.15 0.03 -0.16 -0.04 0.97 0.95 1xsaA4 VAL 108 HG23 0.05 -0.05 -0.12 -0.04 0.95 0.79 1xsaA4 GLU 109 H 0.02 0.04 0.12 -0.55 8.60 8.24 1xsaA4 GLU 109 HA 0.04 0.14 0.70 -0.75 4.29 4.42 1xsaA4 GLU 109 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 1xsaA4 GLU 109 HB3 -0.00 -0.03 0.20 -0.04 1.99 2.12 1xsaA4 GLU 109 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1xsaA4 GLU 109 HG3 -0.04 0.04 -0.37 -0.04 2.34 1.93 1xsaA4 ILE 110 H -0.06 0.20 0.04 -0.55 8.25 7.88 1xsaA4 ILE 110 HA -0.14 0.16 0.45 -0.75 4.18 3.89 1xsaA4 ILE 110 HB -1.80 -0.06 0.15 -0.04 1.89 0.13 1xsaA4 ILE 110 HG12 0.28 0.08 -0.04 -0.04 1.49 1.76 1xsaA4 ILE 110 HG13 0.27 -0.07 -0.12 -0.04 1.21 1.26 1xsaA4 ILE 110 HG23 -0.38 0.03 -0.11 -0.04 0.93 0.43 1xsaA4 ILE 110 HD13 0.25 -0.02 -0.33 -0.04 0.88 0.75 1xsaA4 ARG 111 H -0.11 0.32 0.28 -0.55 8.46 8.40 1xsaA4 ARG 111 HA -0.11 -0.02 0.55 -0.75 4.34 4.01 1xsaA4 ARG 111 HB2 -0.05 0.07 0.21 -0.04 1.90 2.09 1xsaA4 ARG 111 HB3 -0.04 -0.04 -0.11 -0.04 1.80 1.58 1xsaA4 ARG 111 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 1xsaA4 ARG 111 HG3 -0.05 -0.03 -0.15 -0.04 1.67 1.40 1xsaA4 ARG 111 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xsaA4 ARG 111 HD3 -0.02 0.07 0.06 -0.04 3.22 3.29 1xsaA4 LEU 112 H -0.07 0.08 0.08 -0.55 8.37 7.92 1xsaA4 LEU 112 HA -0.05 0.42 0.77 -0.75 4.35 4.73 1xsaA4 LEU 112 HB2 0.01 -0.06 0.25 -0.04 1.64 1.79 1xsaA4 LEU 112 HB3 0.03 -0.02 0.14 -0.04 1.64 1.75 1xsaA4 LEU 112 HG -0.10 0.00 -0.00 -0.04 1.64 1.50 1xsaA4 LEU 112 HD13 0.15 -0.03 -0.41 -0.04 0.93 0.59 1xsaA4 LEU 112 HD23 -0.18 0.01 -0.39 -0.04 0.89 0.29 1xsaA4 SER 113 H -0.02 0.48 0.11 -0.55 8.46 8.49 1xsaA4 SER 113 HA 0.01 -0.03 0.40 -0.75 4.49 4.13 1xsaA4 SER 113 HB2 -0.02 0.12 0.06 -0.04 3.95 4.06 1xsaA4 SER 113 HB3 0.01 -0.14 0.09 -0.04 3.93 3.85 1xsaA4 HIS 114 H 0.10 0.06 0.12 -0.55 8.41 8.15 1xsaA4 HIS 114 HA -0.01 0.00 0.32 -0.75 4.63 4.19 1xsaA4 HIS 114 HB2 -0.01 0.00 0.12 -0.04 3.26 3.33 1xsaA4 HIS 114 HB3 -0.00 -0.04 0.19 -0.04 3.20 3.31 1xsaA4 HIS 114 HD2 0.00 -0.02 0.05 -0.04 6.97 6.96 1xsaA4 HIS 114 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 1xsaA4 GLU 115 H -0.04 0.13 0.12 -0.55 8.60 8.27 1xsaA4 GLU 115 HA -0.27 -0.05 0.40 -0.75 4.29 3.61 1xsaA4 GLU 115 HB2 -0.22 0.16 -0.60 -0.04 2.09 1.39 1xsaA4 GLU 115 HB3 0.07 -0.04 0.00 -0.04 1.99 1.97 1xsaA4 GLU 115 HG2 -0.23 -0.11 0.03 -0.04 2.34 1.98 1xsaA4 GLU 115 HG3 -0.34 0.05 0.16 -0.04 2.34 2.17 1xsaA4 HIS 116 H 0.05 0.49 0.16 -0.55 8.41 8.56 1xsaA4 HIS 116 HA -0.14 -0.03 1.01 -0.75 4.63 4.71 1xsaA4 HIS 116 HB2 -0.07 0.19 0.11 -0.04 3.26 3.46 1xsaA4 HIS 116 HB3 -0.10 -0.00 -0.03 -0.04 3.20 3.03 1xsaA4 HIS 116 HD2 -0.18 -0.04 -0.59 -0.04 6.97 6.11 1xsaA4 HIS 116 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 1xsaA4 GLN 117 H -0.11 0.21 0.33 -0.55 8.47 8.36 1xsaA4 GLN 117 HA 0.02 0.27 0.91 -0.75 4.36 4.80 1xsaA4 GLN 117 HB2 -0.11 -0.03 0.10 -0.04 2.15 2.07 1xsaA4 GLN 117 HB3 -0.03 0.02 0.18 -0.04 2.02 2.15 1xsaA4 GLN 117 HG2 -0.02 0.11 -0.12 -0.04 2.40 2.33 1xsaA4 GLN 117 HG3 -0.07 -0.13 -0.27 -0.04 2.39 1.88 1xsaA4 GLN 117 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.86 1xsaA4 GLN 117 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.52 1xsaA4 ALA 118 H -0.03 0.12 0.10 -0.55 8.40 8.05 1xsaA4 ALA 118 HA 0.09 0.20 0.89 -0.75 4.34 4.77 1xsaA4 ALA 118 HB3 -0.24 -0.03 0.01 -0.04 1.41 1.10 1xsaA4 TYR 119 H 0.09 0.27 0.16 -0.55 8.29 8.25 1xsaA4 TYR 119 HA 0.26 0.31 0.84 -0.75 4.56 5.22 1xsaA4 TYR 119 HB2 -0.09 0.02 -0.01 -0.04 3.06 2.95 1xsaA4 TYR 119 HB3 -0.00 0.03 -0.32 -0.04 2.98 2.64 1xsaA4 TYR 119 HD2 -0.06 -0.04 -0.17 -0.04 7.15 6.84 1xsaA4 TYR 119 HE2 0.15 -0.00 -0.01 -0.04 6.85 6.94 1xsaA4 ARG 120 H 0.02 0.44 0.27 -0.55 8.46 8.63 1xsaA4 ARG 120 HA -0.25 0.17 0.84 -0.75 4.34 4.34 1xsaA4 ARG 120 HB2 -0.35 -0.04 -0.07 -0.04 1.90 1.40 1xsaA4 ARG 120 HB3 -0.15 0.01 -0.03 -0.04 1.80 1.59 1xsaA4 ARG 120 HG2 -0.09 0.09 -0.07 -0.04 1.67 1.56 1xsaA4 ARG 120 HG3 0.16 -0.15 -0.70 -0.04 1.67 0.95 1xsaA4 ARG 120 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.03 1xsaA4 ARG 120 HD3 -0.29 -0.02 -0.11 -0.04 3.22 2.76 1xsaA4 TRP 121 H 0.11 0.17 0.12 -0.55 7.97 7.83 1xsaA4 TRP 121 HA -0.01 0.29 0.83 -0.75 4.62 4.98 1xsaA4 TRP 121 HB2 -0.07 -0.03 0.17 -0.04 3.23 3.26 1xsaA4 TRP 121 HB3 -0.08 0.01 -0.02 -0.04 3.23 3.09 1xsaA4 TRP 121 HD1 0.01 -0.02 -0.05 -0.04 7.22 7.12 1xsaA4 TRP 121 HE1 0.11 0.06 -0.12 -0.04 10.20 10.20 1xsaA4 TRP 121 HE3 -0.04 -0.00 -0.32 -0.04 7.59 7.18 1xsaA4 TRP 121 HZ2 -0.04 0.01 -0.16 -0.04 7.44 7.21 1xsaA4 TRP 121 HZ3 -0.03 -0.15 -0.31 -0.04 7.13 6.60 1xsaA4 TRP 121 HH2 -0.09 -0.05 -0.21 -0.04 7.19 6.80 1xsaA4 LEU 122 H 0.09 0.70 0.32 -0.55 8.37 8.94 1xsaA4 LEU 122 HA 0.06 0.19 0.93 -0.75 4.35 4.78 1xsaA4 LEU 122 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.53 1xsaA4 LEU 122 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 1xsaA4 LEU 122 HG -0.09 -0.13 -0.69 -0.04 1.64 0.69 1xsaA4 LEU 122 HD13 -0.27 0.03 -0.19 -0.04 0.93 0.46 1xsaA4 LEU 122 HD23 -0.21 0.00 -0.16 -0.04 0.89 0.49 1xsaA4 GLY 123 H 0.04 0.03 0.22 -0.55 8.43 8.18 1xsaA4 GLY 123 HA2 0.03 0.43 0.80 -0.51 4.01 4.76 1xsaA4 GLY 123 HA3 0.04 0.05 0.50 -0.51 4.01 4.09 1xsaA4 LEU 124 H 0.13 0.29 0.16 -0.55 8.37 8.41 1xsaA4 LEU 124 HA 0.60 0.11 0.34 -0.75 4.35 4.65 1xsaA4 LEU 124 HB2 0.55 0.11 0.06 -0.04 1.64 2.31 1xsaA4 LEU 124 HB3 0.11 -0.04 0.12 -0.04 1.64 1.80 1xsaA4 LEU 124 HG 0.12 -0.02 -0.35 -0.04 1.64 1.35 1xsaA4 LEU 124 HD13 0.22 0.01 -0.11 -0.04 0.93 1.01 1xsaA4 LEU 124 HD23 0.16 0.02 -0.05 -0.04 0.89 0.97 1xsaA4 GLU 125 H 0.07 0.14 -0.09 -0.55 8.60 8.18 1xsaA4 GLU 125 HA 0.03 0.12 0.40 -0.75 4.29 4.08 1xsaA4 GLU 125 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 1xsaA4 GLU 125 HB3 0.02 0.05 0.12 -0.04 1.99 2.13 1xsaA4 GLU 125 HG2 0.02 -0.24 0.08 -0.04 2.34 2.15 1xsaA4 GLU 125 HG3 0.00 0.09 -0.15 -0.04 2.34 2.24 1xsaA4 GLU 126 H 0.03 0.06 -0.19 -0.55 8.60 7.95 1xsaA4 GLU 126 HA -0.04 0.08 0.40 -0.75 4.29 3.97 1xsaA4 GLU 126 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 1xsaA4 GLU 126 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1xsaA4 GLU 126 HG2 -0.17 0.04 -0.16 -0.04 2.34 2.01 1xsaA4 GLU 126 HG3 -0.11 0.01 0.06 -0.04 2.34 2.26 1xsaA4 ALA 127 H 0.08 0.45 -0.45 -0.55 8.40 7.92 1xsaA4 ALA 127 HA -0.07 0.02 0.38 -0.75 4.34 3.92 1xsaA4 ALA 127 HB3 0.18 0.03 -0.02 -0.04 1.41 1.56 1xsaA4 CYS 128 H 0.03 0.43 -0.37 -0.55 8.50 8.03 1xsaA4 CYS 128 HA -0.01 -0.05 0.41 -0.75 4.58 4.17 1xsaA4 CYS 128 HB2 0.01 -0.07 0.07 -0.04 2.97 2.95 1xsaA4 CYS 128 HB3 0.02 0.15 0.27 -0.04 2.97 3.37 1xsaA4 GLN 129 H -0.04 0.38 -0.14 -0.55 8.47 8.13 1xsaA4 GLN 129 HA -0.04 0.04 0.38 -0.75 4.36 3.99 1xsaA4 GLN 129 HB2 -0.05 0.03 -0.10 -0.04 2.15 1.99 1xsaA4 GLN 129 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1xsaA4 GLN 129 HG2 -0.07 0.16 0.16 -0.04 2.40 2.61 1xsaA4 GLN 129 HG3 -0.07 -0.04 0.06 -0.04 2.39 2.30 1xsaA4 GLN 129 HE21 -0.01 -0.08 -0.18 -0.04 6.97 6.66 1xsaA4 GLN 129 HE22 -0.03 -0.04 -0.08 -0.04 7.69 7.50 1xsaA4 LEU 130 H -0.12 0.31 -0.25 -0.55 8.37 7.77 1xsaA4 LEU 130 HA -0.01 0.04 0.32 -0.75 4.35 3.95 1xsaA4 LEU 130 HB2 -0.24 0.02 0.03 -0.04 1.64 1.41 1xsaA4 LEU 130 HB3 -0.69 -0.07 -0.07 -0.04 1.64 0.77 1xsaA4 LEU 130 HG -0.32 0.22 0.10 -0.04 1.64 1.60 1xsaA4 LEU 130 HD13 -0.95 -0.04 -0.12 -0.04 0.93 -0.21 1xsaA4 LEU 130 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 1xsaA4 ALA 131 H 0.00 0.46 -0.26 -0.55 8.40 8.05 1xsaA4 ALA 131 HA 0.32 0.14 0.36 -0.75 4.34 4.41 1xsaA4 ALA 131 HB3 0.12 -0.04 0.07 -0.04 1.41 1.52 1xsaA4 GLN 132 H -0.07 0.41 -0.09 -0.55 8.47 8.18 1xsaA4 GLN 132 HA -0.17 0.01 0.30 -0.75 4.36 3.74 1xsaA4 GLN 132 HB2 -0.23 -0.08 0.09 -0.04 2.15 1.90 1xsaA4 GLN 132 HB3 -0.30 0.25 -0.55 -0.04 2.02 1.38 1xsaA4 GLN 132 HG2 -1.94 0.10 -0.01 -0.04 2.40 0.51 1xsaA4 GLN 132 HG3 -0.55 -0.17 -0.02 -0.04 2.39 1.61 1xsaA4 GLN 132 HE21 -0.43 -0.10 -0.01 -0.04 6.97 6.39 1xsaA4 GLN 132 HE22 -0.07 -0.03 0.00 -0.04 7.69 7.55 1xsaA4 PHE 133 H -0.08 0.04 -0.68 -0.55 8.34 7.07 1xsaA4 PHE 133 HA -0.02 0.22 0.86 -0.75 4.62 4.92 1xsaA4 PHE 133 HB2 -0.08 -0.25 0.06 -0.04 3.15 2.84 1xsaA4 PHE 133 HB3 -0.07 -0.03 0.08 -0.04 3.06 3.00 1xsaA4 PHE 133 HD2 -0.07 -0.17 -0.00 -0.04 7.28 7.00 1xsaA4 PHE 133 HE2 -0.06 0.14 0.14 -0.04 7.38 7.55 1xsaA4 PHE 133 HZ -0.11 -0.06 0.03 -0.04 7.32 7.14 1xsaA4 LYS 134 H 0.09 0.26 0.17 -0.55 8.42 8.39 1xsaA4 LYS 134 HA 0.03 0.10 0.35 -0.75 4.32 4.04 1xsaA4 LYS 134 HB2 0.03 0.09 0.15 -0.04 1.87 2.09 1xsaA4 LYS 134 HB3 0.05 -0.02 0.14 -0.04 1.79 1.91 1xsaA4 LYS 134 HG2 0.02 0.04 -0.02 -0.04 1.46 1.47 1xsaA4 LYS 134 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1xsaA4 LYS 134 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1xsaA4 LYS 134 HD3 0.01 0.04 0.02 -0.04 1.68 1.72 1xsaA4 LYS 134 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1xsaA4 LYS 134 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1xsaA4 GLU 135 H 0.08 0.13 -0.14 -0.55 8.60 8.12 1xsaA4 GLU 135 HA 0.00 0.10 0.43 -0.75 4.29 4.07 1xsaA4 GLU 135 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.05 1xsaA4 GLU 135 HB3 -0.07 -0.01 0.03 -0.04 1.99 1.90 1xsaA4 GLU 135 HG2 0.04 -0.09 0.12 -0.04 2.34 2.37 1xsaA4 GLU 135 HG3 0.00 0.28 0.19 -0.04 2.34 2.78 1xsaA4 MET 136 H 0.09 0.06 -0.33 -0.55 8.47 7.75 1xsaA4 MET 136 HA 0.08 0.05 0.37 -0.75 4.52 4.26 1xsaA4 MET 136 HB2 0.30 0.00 0.13 -0.04 2.15 2.54 1xsaA4 MET 136 HB3 0.15 0.06 -0.04 -0.04 2.03 2.16 1xsaA4 MET 136 HG2 0.03 -0.05 -0.04 -0.04 2.63 2.53 1xsaA4 MET 136 HG3 -0.12 0.03 0.01 -0.04 2.56 2.44 1xsaA4 MET 136 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 1xsaA4 LYS 137 H 0.06 0.73 -0.10 -0.55 8.42 8.55 1xsaA4 LYS 137 HA -0.02 0.04 0.35 -0.75 4.32 3.93 1xsaA4 LYS 137 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 1xsaA4 LYS 137 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1xsaA4 LYS 137 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 1xsaA4 LYS 137 HG3 0.02 0.18 -0.04 -0.04 1.46 1.58 1xsaA4 LYS 137 HD2 -0.00 -0.04 -0.13 -0.04 1.69 1.48 1xsaA4 LYS 137 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 1xsaA4 LYS 137 HE2 -0.05 0.08 -0.07 -0.04 2.99 2.91 1xsaA4 LYS 137 HE3 -0.04 -0.03 -0.55 -0.04 2.99 2.32 1xsaA4 ALA 138 H -0.00 0.51 -0.30 -0.55 8.40 8.07 1xsaA4 ALA 138 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1xsaA4 ALA 138 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1xsaA4 ALA 139 H -0.04 0.94 -0.01 -0.55 8.40 8.74 1xsaA4 ALA 139 HA -0.16 -0.02 0.35 -0.75 4.34 3.75 1xsaA4 ALA 139 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 1xsaA4 LEU 140 H -0.15 0.83 -0.19 -0.55 8.37 8.31 1xsaA4 LEU 140 HA -0.66 0.03 0.39 -0.75 4.35 3.35 1xsaA4 LEU 140 HB2 -0.25 0.12 0.08 -0.04 1.64 1.55 1xsaA4 LEU 140 HB3 -0.82 -0.08 -0.05 -0.04 1.64 0.65 1xsaA4 LEU 140 HG -0.39 -0.05 -0.03 -0.04 1.64 1.12 1xsaA4 LEU 140 HD13 -0.17 -0.02 -0.22 -0.04 0.93 0.48 1xsaA4 LEU 140 HD23 -1.62 -0.01 -0.08 -0.04 0.89 -0.87 1xsaA4 GLN 141 H -0.08 0.55 -0.20 -0.55 8.47 8.20 1xsaA4 GLN 141 HA 0.14 -0.00 0.48 -0.75 4.36 4.22 1xsaA4 GLN 141 HB2 0.04 -0.06 0.07 -0.04 2.15 2.15 1xsaA4 GLN 141 HB3 -0.01 0.22 0.26 -0.04 2.02 2.45 1xsaA4 GLN 141 HG2 -0.02 0.03 -0.16 -0.04 2.40 2.21 1xsaA4 GLN 141 HG3 0.02 -0.05 -0.22 -0.04 2.39 2.09 1xsaA4 GLN 141 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 1xsaA4 GLN 141 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 1xsaA4 GLU 142 H -0.13 1.38 0.18 -0.55 8.60 9.48 1xsaA4 GLU 142 HA -0.12 -0.01 0.42 -0.75 4.29 3.83 1xsaA4 GLU 142 HB2 -0.54 0.07 0.04 -0.04 2.09 1.61 1xsaA4 GLU 142 HB3 -0.88 -0.06 -0.01 -0.04 1.99 1.00 1xsaA4 GLU 142 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 1xsaA4 GLU 142 HG3 -0.09 0.02 0.09 -0.04 2.34 2.32 1xsaA4 GLY 143 H -0.25 0.58 -0.34 -0.55 8.43 7.88 1xsaA4 GLY 143 HA2 -0.17 -0.03 0.40 -0.51 4.01 3.70 1xsaA4 GLY 143 HA3 -0.12 0.11 0.31 -0.51 4.01 3.80 1xsaA4 HIS 144 H 0.06 0.52 -0.34 -0.55 8.41 8.11 1xsaA4 HIS 144 HA -0.04 -0.05 0.35 -0.75 4.63 4.14 1xsaA4 HIS 144 HB2 0.10 0.22 0.25 -0.04 3.26 3.80 1xsaA4 HIS 144 HB3 0.03 -0.05 -0.06 -0.04 3.20 3.07 1xsaA4 HIS 144 HD2 -0.18 -0.05 -0.02 -0.04 6.97 6.68 1xsaA4 HIS 144 HE1 -0.31 -0.11 -0.10 -0.04 7.75 7.19 1xsaA4 GLN 145 H 0.07 0.47 -0.40 -0.55 8.47 8.06 1xsaA4 GLN 145 HA 0.05 -0.02 0.33 -0.75 4.36 3.96 1xsaA4 GLN 145 HB2 0.04 0.00 0.13 -0.04 2.15 2.27 1xsaA4 GLN 145 HB3 0.06 0.20 0.16 -0.04 2.02 2.40 1xsaA4 GLN 145 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.37 1xsaA4 GLN 145 HG3 0.06 0.00 -0.19 -0.04 2.39 2.22 1xsaA4 GLN 145 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 1xsaA4 GLN 145 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1xsaA4 PHE 146 H 0.19 0.42 -0.21 -0.55 8.34 8.19 1xsaA4 PHE 146 HA 0.07 0.05 0.42 -0.75 4.62 4.40 1xsaA4 PHE 146 HB2 0.14 0.01 0.09 -0.04 3.15 3.35 1xsaA4 PHE 146 HB3 0.07 0.06 0.11 -0.04 3.06 3.26 1xsaA4 PHE 146 HD2 0.12 -0.00 -0.27 -0.04 7.28 7.09 1xsaA4 PHE 146 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 1xsaA4 PHE 146 HZ 0.08 0.00 -0.03 -0.04 7.32 7.34 1xsaA4 LEU 147 H 0.18 0.47 -0.10 -0.55 8.37 8.37 1xsaA4 LEU 147 HA 0.18 -0.03 0.34 -0.75 4.35 4.08 1xsaA4 LEU 147 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 1xsaA4 LEU 147 HB3 -0.11 -0.07 -0.00 -0.04 1.64 1.42 1xsaA4 LEU 147 HG -0.10 0.37 0.08 -0.04 1.64 1.95 1xsaA4 LEU 147 HD13 -1.35 -0.02 -0.12 -0.04 0.93 -0.60 1xsaA4 LEU 147 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1xsaA4 CYS 148 H 0.04 0.69 -0.27 -0.55 8.50 8.41 1xsaA4 CYS 148 HA -0.01 -0.07 0.30 -0.75 4.58 4.05 1xsaA4 CYS 148 HB2 -0.02 -0.10 0.05 -0.04 2.97 2.85 1xsaA4 CYS 148 HB3 0.00 0.10 0.08 -0.04 2.97 3.11 1xsaA4 SER 149 H -0.08 0.31 -0.61 -0.55 8.46 7.54 1xsaA4 SER 149 HA -0.10 0.02 0.56 -0.75 4.49 4.21 1xsaA4 SER 149 HB2 -0.21 0.03 0.17 -0.04 3.95 3.89 1xsaA4 SER 149 HB3 -0.62 0.05 0.11 -0.04 3.93 3.43 1xsaA4 ILE 150 H -0.05 0.37 -0.39 -0.55 8.25 7.62 1xsaA4 ILE 150 HA -0.03 0.14 0.67 -0.75 4.18 4.21 1xsaA4 ILE 150 HB 0.10 -0.04 0.21 -0.04 1.89 2.13 1xsaA4 ILE 150 HG12 0.11 0.01 -0.11 -0.04 1.49 1.45 1xsaA4 ILE 150 HG13 0.12 0.29 0.02 -0.04 1.21 1.59 1xsaA4 ILE 150 HG23 0.13 0.05 0.10 -0.04 0.93 1.17 1xsaA4 ILE 150 HD13 0.44 -0.03 -0.06 -0.04 0.88 1.18 1xsaA4 GLU 151 H 0.06 0.11 0.12 -0.55 8.60 8.35 1xsaA4 GLU 151 HA 0.02 0.25 0.58 -0.75 4.29 4.38 1xsaA4 GLU 151 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1xsaA4 GLU 151 HB3 0.03 0.02 0.13 -0.04 1.99 2.12 1xsaA4 GLU 151 HG2 0.03 0.07 -0.06 -0.04 2.34 2.34 1xsaA4 GLU 151 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 1xsaA4 ALA 152 H 0.04 0.05 -0.58 -0.55 8.40 7.37 1xsaA4 ALA 152 HA 0.05 0.01 0.33 -0.75 4.34 3.97 1xsaA4 ALA 152 HB3 0.03 -0.03 -0.11 -0.04 1.41 1.27 1xsaA4 LEU 153 H 0.00 0.34 -0.37 -0.55 8.37 7.79 1xsaA4 LEU 153 HA -0.00 0.18 0.54 -0.75 4.35 4.31 1xsaA4 LEU 153 HB2 -0.02 -0.05 -0.24 -0.04 1.64 1.29 1xsaA4 LEU 153 HB3 -0.02 0.14 0.05 -0.04 1.64 1.77 1xsaA4 LEU 153 HG -0.01 0.01 0.05 -0.04 1.64 1.64 1xsaA4 LEU 153 HD13 -0.02 0.00 0.05 -0.04 0.93 0.93 1xsaA4 LEU 153 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81