============================================================================= 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 -8.059 6.310 -16.520 -99.200 -91.000 PHE 31 1.000 -9.279 5.066 -10.025 -99.200 -91.000 HIS 41 0.900 -8.810 -15.183 0.382 -99.200 -91.000 HIS 42 0.900 -3.288 -10.083 -2.216 -99.200 -91.000 TRP 43 1.040 -10.505 -6.347 -3.574 -99.200 -91.000 TRP6 43 1.020 -11.109 -6.892 -5.824 -99.200 -91.000 HIS 49 0.900 10.954 -8.018 -9.276 -99.200 -91.000 PHE 81 1.000 0.832 9.858 -9.455 -99.200 -91.000 TYR 87 0.840 2.730 -2.457 -2.146 -99.200 -91.000 TYR 98 0.840 0.317 1.073 -8.134 -99.200 -91.000 TRP 99 1.040 4.158 5.084 -15.585 -99.200 -91.000 TRP6 99 1.020 5.730 3.421 -14.899 -99.200 -91.000 TYR 106 0.840 -18.156 0.952 -19.971 -99.200 -91.000 HIS 114 0.900 0.333 -18.387 -11.600 -99.200 -91.000 HIS 116 0.900 -3.957 -10.347 -8.796 -99.200 -91.000 TYR 119 0.840 -12.683 -8.955 -14.236 -99.200 -91.000 TRP 121 1.040 -13.480 -2.739 -15.363 -99.200 -91.000 TRP6 121 1.020 -11.772 -1.169 -15.953 -99.200 -91.000 PHE 133 1.000 -2.765 -2.012 -0.323 -99.200 -91.000 HIS 144 0.900 -10.747 8.959 -10.343 -99.200 -91.000 PHE 146 1.000 -2.134 14.275 -16.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsaA15 GLY 1 HA2 0.00 -0.08 0.11 -0.51 4.01 3.54 1xsaA15 GLY 1 HA3 0.00 0.00 0.19 -0.51 4.01 3.69 1xsaA15 PRO 2 HA 0.02 0.02 0.48 -0.51 4.44 4.44 1xsaA15 PRO 2 HB2 0.02 0.08 -0.03 -0.04 2.28 2.30 1xsaA15 PRO 2 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1xsaA15 PRO 2 HG2 0.01 0.05 0.02 -0.04 2.03 2.08 1xsaA15 PRO 2 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1xsaA15 PRO 2 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1xsaA15 PRO 2 HD3 0.01 0.08 0.13 -0.04 3.65 3.82 1xsaA15 LEU 3 H 0.03 0.05 0.17 -0.55 8.37 8.07 1xsaA15 LEU 3 HA 0.10 0.17 0.62 -0.75 4.35 4.49 1xsaA15 LEU 3 HB2 0.02 -0.10 0.03 -0.04 1.64 1.54 1xsaA15 LEU 3 HB3 0.01 0.05 -0.18 -0.04 1.64 1.47 1xsaA15 LEU 3 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1xsaA15 LEU 3 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 1xsaA15 LEU 3 HD23 0.05 0.06 -0.10 -0.04 0.89 0.86 1xsaA15 GLY 4 H 0.18 0.36 0.22 -0.55 8.43 8.65 1xsaA15 GLY 4 HA2 0.06 -0.06 0.37 -0.51 4.01 3.87 1xsaA15 GLY 4 HA3 0.05 0.02 0.45 -0.51 4.01 4.02 1xsaA15 SER 5 H 0.03 0.05 0.13 -0.55 8.46 8.12 1xsaA15 SER 5 HA 0.03 -0.00 0.41 -0.75 4.49 4.18 1xsaA15 SER 5 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1xsaA15 SER 5 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 1xsaA15 MET 6 H -0.04 -0.01 0.12 -0.55 8.47 7.99 1xsaA15 MET 6 HA -0.10 -0.07 0.39 -0.75 4.52 3.99 1xsaA15 MET 6 HB2 -0.08 0.29 0.11 -0.04 2.15 2.43 1xsaA15 MET 6 HB3 -0.09 0.00 0.07 -0.04 2.03 1.97 1xsaA15 MET 6 HG2 -0.04 -0.04 -0.05 -0.04 2.63 2.47 1xsaA15 MET 6 HG3 -0.03 -0.14 -0.58 -0.04 2.56 1.77 1xsaA15 MET 6 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.02 1xsaA15 ALA 7 H -0.19 0.07 0.13 -0.55 8.40 7.86 1xsaA15 ALA 7 HA -1.36 0.11 0.69 -0.75 4.34 3.02 1xsaA15 ALA 7 HB3 -0.13 0.00 -0.01 -0.04 1.41 1.23 1xsaA15 LEU 8 H -0.10 0.05 0.04 -0.55 8.37 7.82 1xsaA15 LEU 8 HA -0.06 0.18 0.85 -0.75 4.35 4.56 1xsaA15 LEU 8 HB2 0.06 -0.03 0.13 -0.04 1.64 1.75 1xsaA15 LEU 8 HB3 -0.01 0.05 0.05 -0.04 1.64 1.68 1xsaA15 LEU 8 HG -0.05 -0.10 -0.13 -0.04 1.64 1.32 1xsaA15 LEU 8 HD13 0.10 -0.00 -0.04 -0.04 0.93 0.95 1xsaA15 LEU 8 HD23 -0.07 0.10 -0.37 -0.04 0.89 0.50 1xsaA15 ARG 9 H 0.17 0.20 0.20 -0.55 8.46 8.47 1xsaA15 ARG 9 HA 0.01 0.30 1.07 -0.75 4.34 4.97 1xsaA15 ARG 9 HB2 0.01 0.00 0.03 -0.04 1.90 1.91 1xsaA15 ARG 9 HB3 0.05 0.05 0.15 -0.04 1.80 2.01 1xsaA15 ARG 9 HG2 0.04 -0.08 -0.14 -0.04 1.67 1.44 1xsaA15 ARG 9 HG3 0.03 0.11 -0.30 -0.04 1.67 1.48 1xsaA15 ARG 9 HD2 0.04 -0.09 -0.10 -0.04 3.22 3.02 1xsaA15 ARG 9 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1xsaA15 ALA 10 H 0.05 1.04 0.37 -0.55 8.40 9.31 1xsaA15 ALA 10 HA 0.10 0.01 0.84 -0.75 4.34 4.54 1xsaA15 ALA 10 HB3 0.14 -0.02 -0.06 -0.04 1.41 1.43 1xsaA15 CYS 11 H 0.14 0.19 -0.01 -0.55 8.50 8.27 1xsaA15 CYS 11 HA 0.22 -0.04 0.97 -0.75 4.58 4.97 1xsaA15 CYS 11 HB2 0.33 -0.11 0.05 -0.04 2.97 3.21 1xsaA15 CYS 11 HB3 0.58 -0.08 -0.00 -0.04 2.97 3.43 1xsaA15 GLY 12 H 0.38 1.41 0.54 -0.55 8.43 10.20 1xsaA15 GLY 12 HA2 0.13 0.21 1.00 -0.51 4.01 4.84 1xsaA15 GLY 12 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 1xsaA15 LEU 13 H -0.04 0.47 0.22 -0.55 8.37 8.47 1xsaA15 LEU 13 HA 0.19 -0.01 1.01 -0.75 4.35 4.79 1xsaA15 LEU 13 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 1xsaA15 LEU 13 HB3 0.06 0.02 -0.24 -0.04 1.64 1.44 1xsaA15 LEU 13 HG 0.06 0.03 -0.37 -0.04 1.64 1.33 1xsaA15 LEU 13 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1xsaA15 LEU 13 HD23 0.20 0.03 -0.24 -0.04 0.89 0.84 1xsaA15 ILE 14 H 0.09 1.31 0.39 -0.55 8.25 9.49 1xsaA15 ILE 14 HA -0.15 0.04 0.53 -0.75 4.18 3.85 1xsaA15 ILE 14 HB 0.11 -0.01 0.17 -0.04 1.89 2.12 1xsaA15 ILE 14 HG12 0.00 -0.09 -0.19 -0.04 1.49 1.17 1xsaA15 ILE 14 HG13 -0.09 0.05 -0.17 -0.04 1.21 0.96 1xsaA15 ILE 14 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 1xsaA15 ILE 14 HD13 -0.27 -0.01 -0.17 -0.04 0.88 0.39 1xsaA15 ILE 15 H -0.03 0.36 0.36 -0.55 8.25 8.38 1xsaA15 ILE 15 HA 0.04 0.14 0.66 -0.75 4.18 4.27 1xsaA15 ILE 15 HB -0.12 0.02 0.18 -0.04 1.89 1.94 1xsaA15 ILE 15 HG12 -0.00 -0.10 -0.14 -0.04 1.49 1.21 1xsaA15 ILE 15 HG13 -0.06 0.23 0.14 -0.04 1.21 1.48 1xsaA15 ILE 15 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1xsaA15 ILE 15 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.78 1xsaA15 PHE 16 H -0.22 0.45 0.42 -0.55 8.34 8.44 1xsaA15 PHE 16 HA 0.40 0.19 0.88 -0.75 4.62 5.33 1xsaA15 PHE 16 HB2 -0.21 0.05 0.07 -0.04 3.15 3.01 1xsaA15 PHE 16 HB3 0.19 -0.02 -0.28 -0.04 3.06 2.91 1xsaA15 PHE 16 HD2 0.06 0.05 -0.27 -0.04 7.28 7.09 1xsaA15 PHE 16 HE2 0.06 -0.10 -0.14 -0.04 7.38 7.16 1xsaA15 PHE 16 HZ 0.07 -0.04 -0.13 -0.04 7.32 7.18 1xsaA15 ARG 17 H 0.35 0.44 0.32 -0.55 8.46 9.01 1xsaA15 ARG 17 HA -0.13 0.09 1.03 -0.75 4.34 4.58 1xsaA15 ARG 17 HB2 -0.80 -0.01 -0.05 -0.04 1.90 1.00 1xsaA15 ARG 17 HB3 -0.69 -0.02 0.08 -0.04 1.80 1.13 1xsaA15 ARG 17 HG2 -0.88 -0.02 -0.04 -0.04 1.67 0.69 1xsaA15 ARG 17 HG3 -0.21 0.07 -0.43 -0.04 1.67 1.06 1xsaA15 ARG 17 HD2 -0.12 -0.17 0.17 -0.04 3.22 3.06 1xsaA15 ARG 17 HD3 -0.29 0.11 -0.02 -0.04 3.22 2.99 1xsaA15 ARG 18 H 0.08 0.14 0.15 -0.55 8.46 8.27 1xsaA15 ARG 18 HA 0.11 0.30 0.71 -0.75 4.34 4.70 1xsaA15 ARG 18 HB2 0.10 0.07 -0.08 -0.04 1.90 1.95 1xsaA15 ARG 18 HB3 0.21 -0.08 -0.06 -0.04 1.80 1.82 1xsaA15 ARG 18 HG2 0.12 -0.09 0.12 -0.04 1.67 1.77 1xsaA15 ARG 18 HG3 0.08 0.10 -0.12 -0.04 1.67 1.69 1xsaA15 ARG 18 HD2 0.18 -0.05 -0.06 -0.04 3.22 3.24 1xsaA15 ARG 18 HD3 0.14 -0.05 -0.05 -0.04 3.22 3.21 1xsaA15 CYS 19 H 0.07 0.19 0.19 -0.55 8.50 8.41 1xsaA15 CYS 19 HA 0.13 0.15 0.71 -0.75 4.58 4.81 1xsaA15 CYS 19 HB2 0.06 -0.07 0.16 -0.04 2.97 3.08 1xsaA15 CYS 19 HB3 0.12 0.17 0.14 -0.04 2.97 3.36 1xsaA15 LEU 20 H -0.04 0.09 0.14 -0.55 8.37 8.02 1xsaA15 LEU 20 HA -0.01 0.09 0.38 -0.75 4.35 4.06 1xsaA15 LEU 20 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 1xsaA15 LEU 20 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 1xsaA15 LEU 20 HG -0.10 -0.07 0.18 -0.04 1.64 1.61 1xsaA15 LEU 20 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 1xsaA15 LEU 20 HD23 -0.06 0.02 0.04 -0.04 0.89 0.84 1xsaA15 ILE 21 H -0.01 0.04 -0.10 -0.55 8.25 7.63 1xsaA15 ILE 21 HA -0.00 0.32 0.86 -0.75 4.18 4.60 1xsaA15 ILE 21 HB -0.01 -0.09 -0.10 -0.04 1.89 1.65 1xsaA15 ILE 21 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.36 1xsaA15 ILE 21 HG13 -0.01 0.11 -0.82 -0.04 1.21 0.45 1xsaA15 ILE 21 HG23 -0.01 0.04 0.02 -0.04 0.93 0.93 1xsaA15 ILE 21 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1xsaA15 PRO 22 HA -0.01 -0.29 0.58 -0.51 4.44 4.21 1xsaA15 PRO 22 HB2 -0.02 0.10 0.07 -0.04 2.28 2.40 1xsaA15 PRO 22 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.01 1xsaA15 PRO 22 HG2 -0.01 0.05 0.13 -0.04 2.03 2.16 1xsaA15 PRO 22 HG3 -0.00 0.17 0.09 -0.04 2.03 2.24 1xsaA15 PRO 22 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 1xsaA15 PRO 22 HD3 0.00 0.30 0.25 -0.04 3.65 4.15 1xsaA15 LYS 23 H -0.01 0.00 0.06 -0.55 8.42 7.92 1xsaA15 LYS 23 HA -0.01 0.23 0.51 -0.75 4.32 4.29 1xsaA15 LYS 23 HB2 -0.01 -0.58 0.29 -0.04 1.87 1.52 1xsaA15 LYS 23 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1xsaA15 LYS 23 HG2 0.00 0.09 -0.05 -0.04 1.46 1.45 1xsaA15 LYS 23 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1xsaA15 LYS 23 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1xsaA15 LYS 23 HD3 -0.01 0.05 -0.31 -0.04 1.68 1.37 1xsaA15 LYS 23 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 1xsaA15 LYS 23 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.95 1xsaA15 VAL 24 H -0.02 -0.36 0.14 -0.55 8.24 7.45 1xsaA15 VAL 24 HA -0.03 0.18 0.45 -0.75 4.13 3.98 1xsaA15 VAL 24 HB -0.02 0.28 0.09 -0.04 2.12 2.44 1xsaA15 VAL 24 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 1xsaA15 VAL 24 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1xsaA15 ASP 25 H -0.01 0.17 0.19 -0.55 8.40 8.20 1xsaA15 ASP 25 HA -0.01 0.20 0.67 -0.75 4.63 4.73 1xsaA15 ASP 25 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1xsaA15 ASP 25 HB3 -0.01 0.00 0.08 -0.04 2.70 2.74 1xsaA15 ASN 26 H -0.01 -0.34 0.02 -0.55 8.53 7.66 1xsaA15 ASN 26 HA 0.00 0.19 0.87 -0.75 4.76 5.07 1xsaA15 ASN 26 HB2 0.00 -0.07 0.07 -0.04 2.88 2.83 1xsaA15 ASN 26 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 1xsaA15 ASN 26 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 1xsaA15 ASN 26 HD22 0.04 0.04 -0.01 -0.04 7.74 7.77 1xsaA15 ASN 27 H -0.02 -0.54 0.01 -0.55 8.53 7.44 1xsaA15 ASN 27 HA -0.03 -0.07 0.31 -0.75 4.76 4.21 1xsaA15 ASN 27 HB2 -0.07 0.31 -0.11 -0.04 2.88 2.98 1xsaA15 ASN 27 HB3 -0.10 -0.05 0.07 -0.04 2.79 2.67 1xsaA15 ASN 27 HD21 -0.14 -0.09 -0.06 -0.04 7.03 6.70 1xsaA15 ASN 27 HD22 -0.08 0.10 -0.03 -0.04 7.74 7.68 1xsaA15 ALA 28 H -0.01 0.08 0.18 -0.55 8.40 8.10 1xsaA15 ALA 28 HA 0.03 0.11 0.40 -0.75 4.34 4.12 1xsaA15 ALA 28 HB3 0.02 0.04 -0.25 -0.04 1.41 1.18 1xsaA15 ILE 29 H -0.01 -0.09 -0.24 -0.55 8.25 7.36 1xsaA15 ILE 29 HA 0.09 0.29 0.69 -0.75 4.18 4.49 1xsaA15 ILE 29 HB 0.18 -0.08 0.03 -0.04 1.89 1.98 1xsaA15 ILE 29 HG12 0.05 -0.09 -0.20 -0.04 1.49 1.21 1xsaA15 ILE 29 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.12 1xsaA15 ILE 29 HG23 -0.19 0.01 -0.20 -0.04 0.93 0.50 1xsaA15 ILE 29 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73 1xsaA15 GLU 30 H 0.07 0.34 0.29 -0.55 8.60 8.76 1xsaA15 GLU 30 HA -0.08 0.07 0.92 -0.75 4.29 4.44 1xsaA15 GLU 30 HB2 0.19 -0.06 -0.01 -0.04 2.09 2.17 1xsaA15 GLU 30 HB3 0.19 0.00 -0.19 -0.04 1.99 1.96 1xsaA15 GLU 30 HG2 0.04 0.03 -0.33 -0.04 2.34 2.04 1xsaA15 GLU 30 HG3 0.04 0.05 -0.61 -0.04 2.34 1.79 1xsaA15 PHE 31 H 0.08 1.05 0.43 -0.55 8.34 9.34 1xsaA15 PHE 31 HA 0.12 0.30 1.11 -0.75 4.62 5.40 1xsaA15 PHE 31 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.01 1xsaA15 PHE 31 HB3 -0.08 0.03 -0.04 -0.04 3.06 2.94 1xsaA15 PHE 31 HD2 0.04 0.13 -0.19 -0.04 7.28 7.22 1xsaA15 PHE 31 HE2 -0.09 -0.05 -0.14 -0.04 7.38 7.06 1xsaA15 PHE 31 HZ -1.08 0.10 -0.03 -0.04 7.32 6.28 1xsaA15 LEU 32 H -0.13 0.52 0.21 -0.55 8.37 8.43 1xsaA15 LEU 32 HA -0.70 0.44 1.09 -0.75 4.35 4.42 1xsaA15 LEU 32 HB2 -3.51 -0.01 -0.09 -0.04 1.64 -2.02 1xsaA15 LEU 32 HB3 -1.13 -0.04 0.06 -0.04 1.64 0.49 1xsaA15 LEU 32 HG -0.42 -0.01 -0.23 -0.04 1.64 0.95 1xsaA15 LEU 32 HD13 -0.51 0.04 -0.14 -0.04 0.93 0.28 1xsaA15 LEU 32 HD23 -0.30 -0.02 -0.10 -0.04 0.89 0.43 1xsaA15 LEU 33 H -0.24 0.32 0.23 -0.55 8.37 8.14 1xsaA15 LEU 33 HA -0.03 0.17 0.73 -0.75 4.35 4.46 1xsaA15 LEU 33 HB2 -0.23 -0.02 -0.03 -0.04 1.64 1.32 1xsaA15 LEU 33 HB3 0.32 -0.02 -0.13 -0.04 1.64 1.76 1xsaA15 LEU 33 HG -0.08 -0.03 -0.34 -0.04 1.64 1.16 1xsaA15 LEU 33 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 1xsaA15 LEU 33 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 1xsaA15 LEU 34 H 0.18 0.56 0.22 -0.55 8.37 8.78 1xsaA15 LEU 34 HA 0.25 0.31 1.13 -0.75 4.35 5.28 1xsaA15 LEU 34 HB2 -0.49 0.08 0.12 -0.04 1.64 1.30 1xsaA15 LEU 34 HB3 -0.28 -0.02 0.04 -0.04 1.64 1.33 1xsaA15 LEU 34 HG -0.15 -0.09 -0.26 -0.04 1.64 1.09 1xsaA15 LEU 34 HD13 -0.40 -0.04 -0.21 -0.04 0.93 0.25 1xsaA15 LEU 34 HD23 0.05 0.10 -0.09 -0.04 0.89 0.90 1xsaA15 GLN 35 H -0.54 0.52 0.15 -0.55 8.47 8.05 1xsaA15 GLN 35 HA -0.83 0.46 0.91 -0.75 4.36 4.15 1xsaA15 GLN 35 HB2 -3.98 -0.06 -0.13 -0.04 2.15 -2.06 1xsaA15 GLN 35 HB3 -1.04 -0.06 0.02 -0.04 2.02 0.90 1xsaA15 GLN 35 HG2 -0.69 0.03 -0.32 -0.04 2.40 1.39 1xsaA15 GLN 35 HG3 -1.44 -0.02 -0.57 -0.04 2.39 0.32 1xsaA15 GLN 35 HE21 -0.13 0.16 -0.21 -0.04 6.97 6.75 1xsaA15 GLN 35 HE22 0.04 -0.03 -0.09 -0.04 7.69 7.57 1xsaA15 ALA 36 H -0.68 0.50 0.25 -0.55 8.40 7.93 1xsaA15 ALA 36 HA -0.44 -0.00 0.62 -0.75 4.34 3.76 1xsaA15 ALA 36 HB3 -0.58 0.05 0.12 -0.04 1.41 0.96 1xsaA15 SER 37 H -0.24 0.20 0.32 -0.55 8.46 8.18 1xsaA15 SER 37 HA -0.43 0.19 0.69 -0.75 4.49 4.18 1xsaA15 SER 37 HB2 -0.20 0.05 0.06 -0.04 3.95 3.82 1xsaA15 SER 37 HB3 -0.15 -0.03 0.13 -0.04 3.93 3.83 1xsaA15 ASP 38 H -0.14 0.09 0.03 -0.55 8.40 7.83 1xsaA15 ASP 38 HA -0.03 0.17 0.83 -0.75 4.63 4.85 1xsaA15 ASP 38 HB2 -0.02 -0.00 0.04 -0.04 2.71 2.68 1xsaA15 ASP 38 HB3 -0.02 0.02 0.20 -0.04 2.70 2.86 1xsaA15 GLY 39 H 0.08 0.31 0.03 -0.55 8.43 8.31 1xsaA15 GLY 39 HA2 0.06 0.04 0.28 -0.51 4.01 3.89 1xsaA15 GLY 39 HA3 0.12 0.10 0.81 -0.51 4.01 4.53 1xsaA15 ILE 40 H 0.23 0.12 0.02 -0.55 8.25 8.07 1xsaA15 ILE 40 HA -0.01 0.23 0.84 -0.75 4.18 4.49 1xsaA15 ILE 40 HB -0.01 0.04 0.10 -0.04 1.89 1.98 1xsaA15 ILE 40 HG12 0.12 0.13 -0.43 -0.04 1.49 1.27 1xsaA15 ILE 40 HG13 0.04 -0.00 -0.10 -0.04 1.21 1.11 1xsaA15 ILE 40 HG23 0.02 0.00 -0.27 -0.04 0.93 0.65 1xsaA15 ILE 40 HD13 0.19 -0.04 -0.09 -0.04 0.88 0.90 1xsaA15 HIS 41 H 0.36 -0.06 -0.20 -0.55 8.41 7.96 1xsaA15 HIS 41 HA -0.19 0.37 0.33 -0.75 4.63 4.38 1xsaA15 HIS 41 HB2 -0.03 0.19 0.39 -0.04 3.26 3.76 1xsaA15 HIS 41 HB3 -0.13 -0.04 0.04 -0.04 3.20 3.03 1xsaA15 HIS 41 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.80 1xsaA15 HIS 41 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.61 1xsaA15 HIS 42 H -0.44 0.09 0.13 -0.55 8.41 7.65 1xsaA15 HIS 42 HA 0.04 0.24 0.90 -0.75 4.63 5.06 1xsaA15 HIS 42 HB2 0.18 0.13 -0.01 -0.04 3.26 3.53 1xsaA15 HIS 42 HB3 0.09 0.00 -0.13 -0.04 3.20 3.12 1xsaA15 HIS 42 HD2 0.11 0.11 -0.18 -0.04 6.97 6.97 1xsaA15 HIS 42 HE1 -0.05 0.08 0.04 -0.04 7.75 7.77 1xsaA15 TRP 43 H 0.31 0.24 0.16 -0.55 7.97 8.13 1xsaA15 TRP 43 HA 0.02 0.22 0.63 -0.75 4.62 4.73 1xsaA15 TRP 43 HB2 0.04 0.33 0.06 -0.04 3.23 3.62 1xsaA15 TRP 43 HB3 0.03 -0.10 -0.24 -0.04 3.23 2.89 1xsaA15 TRP 43 HD1 0.01 0.09 -0.02 -0.04 7.22 7.25 1xsaA15 TRP 43 HE1 0.00 0.01 -0.11 -0.04 10.20 10.06 1xsaA15 TRP 43 HE3 -0.04 -0.03 -0.61 -0.04 7.59 6.87 1xsaA15 TRP 43 HZ2 -0.03 0.01 -0.13 -0.04 7.44 7.25 1xsaA15 TRP 43 HZ3 -0.06 0.33 -0.34 -0.04 7.13 7.01 1xsaA15 TRP 43 HH2 -0.07 -0.03 -0.31 -0.04 7.19 6.74 1xsaA15 THR 44 H 0.30 0.58 0.38 -0.55 8.28 9.00 1xsaA15 THR 44 HA 0.20 0.04 0.56 -0.75 4.39 4.43 1xsaA15 THR 44 HB 0.14 0.02 0.03 -0.04 4.32 4.46 1xsaA15 THR 44 HG23 0.28 -0.01 -0.22 -0.04 1.22 1.24 1xsaA15 PRO 45 HA -0.12 0.17 0.57 -0.51 4.44 4.54 1xsaA15 PRO 45 HB2 -0.39 0.10 -0.05 -0.04 2.28 1.89 1xsaA15 PRO 45 HB3 -0.26 0.01 0.08 -0.04 2.02 1.81 1xsaA15 PRO 45 HG2 -0.29 0.03 -0.14 -0.04 2.03 1.58 1xsaA15 PRO 45 HG3 -0.44 -0.03 -0.06 -0.04 2.03 1.47 1xsaA15 PRO 45 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 1xsaA15 PRO 45 HD3 0.04 0.10 0.12 -0.04 3.65 3.86 1xsaA15 PRO 46 HA -0.15 0.07 0.31 -0.51 4.44 4.16 1xsaA15 PRO 46 HB2 -0.06 -0.14 0.20 -0.04 2.28 2.23 1xsaA15 PRO 46 HB3 -0.09 0.11 0.10 -0.04 2.02 2.11 1xsaA15 PRO 46 HG2 -0.10 -0.01 0.18 -0.04 2.03 2.07 1xsaA15 PRO 46 HG3 -0.13 0.09 0.09 -0.04 2.03 2.03 1xsaA15 PRO 46 HD2 -0.17 0.16 0.33 -0.04 3.68 3.96 1xsaA15 PRO 46 HD3 -0.16 0.26 0.30 -0.04 3.65 4.01 1xsaA15 LYS 47 H -0.01 0.27 0.22 -0.55 8.42 8.35 1xsaA15 LYS 47 HA 0.09 0.12 0.64 -0.75 4.32 4.41 1xsaA15 LYS 47 HB2 0.22 -0.08 -0.31 -0.04 1.87 1.66 1xsaA15 LYS 47 HB3 0.11 -0.02 -0.52 -0.04 1.79 1.32 1xsaA15 LYS 47 HG2 0.12 0.15 0.04 -0.04 1.46 1.73 1xsaA15 LYS 47 HG3 0.18 0.04 -0.23 -0.04 1.46 1.41 1xsaA15 LYS 47 HD2 0.40 -0.07 -0.23 -0.04 1.69 1.75 1xsaA15 LYS 47 HD3 0.33 -0.02 -0.19 -0.04 1.68 1.76 1xsaA15 LYS 47 HE2 0.20 0.03 -0.09 -0.04 2.99 3.09 1xsaA15 LYS 47 HE3 0.04 -0.06 -0.12 -0.04 2.99 2.80 1xsaA15 GLY 48 H 0.10 0.17 0.06 -0.55 8.43 8.21 1xsaA15 GLY 48 HA2 0.12 0.25 0.91 -0.51 4.01 4.78 1xsaA15 GLY 48 HA3 0.09 -0.04 0.40 -0.51 4.01 3.95 1xsaA15 HIS 49 H 0.11 0.21 0.21 -0.55 8.41 8.40 1xsaA15 HIS 49 HA 0.05 0.12 0.71 -0.75 4.63 4.76 1xsaA15 HIS 49 HB2 0.03 0.06 -0.12 -0.04 3.26 3.19 1xsaA15 HIS 49 HB3 0.03 -0.04 -0.09 -0.04 3.20 3.06 1xsaA15 HIS 49 HD2 0.02 -0.12 -0.24 -0.04 6.97 6.58 1xsaA15 HIS 49 HE1 0.01 -0.07 0.20 -0.04 7.75 7.84 1xsaA15 VAL 50 H -0.51 0.33 0.21 -0.55 8.24 7.73 1xsaA15 VAL 50 HA -0.23 0.04 0.91 -0.75 4.13 4.10 1xsaA15 VAL 50 HB -0.07 0.10 0.15 -0.04 2.12 2.26 1xsaA15 VAL 50 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.80 1xsaA15 VAL 50 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.70 1xsaA15 GLU 51 H -0.18 0.06 0.21 -0.55 8.60 8.15 1xsaA15 GLU 51 HA -0.07 0.30 0.80 -0.75 4.29 4.57 1xsaA15 GLU 51 HB2 -0.05 -0.04 0.13 -0.04 2.09 2.09 1xsaA15 GLU 51 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1xsaA15 GLU 51 HG2 0.08 0.09 -0.02 -0.04 2.34 2.45 1xsaA15 GLU 51 HG3 0.06 0.03 -0.18 -0.04 2.34 2.21 1xsaA15 PRO 52 HA -0.00 0.10 0.34 -0.51 4.44 4.36 1xsaA15 PRO 52 HB2 0.01 -0.00 0.10 -0.04 2.28 2.35 1xsaA15 PRO 52 HB3 0.01 0.14 0.14 -0.04 2.02 2.27 1xsaA15 PRO 52 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 1xsaA15 PRO 52 HG3 0.03 0.16 0.01 -0.04 2.03 2.18 1xsaA15 PRO 52 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 1xsaA15 PRO 52 HD3 0.05 0.15 -0.33 -0.04 3.65 3.47 1xsaA15 GLY 53 H -0.02 -0.14 -1.16 -0.55 8.43 6.56 1xsaA15 GLY 53 HA2 -0.01 0.22 0.87 -0.51 4.01 4.58 1xsaA15 GLY 53 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.65 1xsaA15 GLU 54 H -0.03 0.00 0.06 -0.55 8.60 8.08 1xsaA15 GLU 54 HA -0.03 0.12 0.75 -0.75 4.29 4.38 1xsaA15 GLU 54 HB2 -0.03 0.06 0.01 -0.04 2.09 2.08 1xsaA15 GLU 54 HB3 -0.03 0.02 0.04 -0.04 1.99 1.99 1xsaA15 GLU 54 HG2 -0.04 -0.06 0.15 -0.04 2.34 2.35 1xsaA15 GLU 54 HG3 -0.08 0.06 0.28 -0.04 2.34 2.57 1xsaA15 ASP 55 H -0.03 0.02 0.09 -0.55 8.40 7.93 1xsaA15 ASP 55 HA -0.01 0.30 0.60 -0.75 4.63 4.76 1xsaA15 ASP 55 HB2 -0.03 0.12 0.09 -0.04 2.71 2.85 1xsaA15 ASP 55 HB3 -0.06 -0.31 0.04 -0.04 2.70 2.33 1xsaA15 ASP 56 H 0.04 0.19 0.11 -0.55 8.40 8.19 1xsaA15 ASP 56 HA 0.12 0.20 0.37 -0.75 4.63 4.57 1xsaA15 ASP 56 HB2 0.26 -0.10 0.15 -0.04 2.71 2.98 1xsaA15 ASP 56 HB3 0.41 0.07 -0.03 -0.04 2.70 3.11 1xsaA15 LEU 57 H -0.11 0.16 0.02 -0.55 8.37 7.89 1xsaA15 LEU 57 HA -0.70 0.15 0.41 -0.75 4.35 3.46 1xsaA15 LEU 57 HB2 -2.07 0.08 0.05 -0.04 1.64 -0.34 1xsaA15 LEU 57 HB3 -0.58 -0.02 0.07 -0.04 1.64 1.06 1xsaA15 LEU 57 HG -0.49 -0.05 -0.36 -0.04 1.64 0.69 1xsaA15 LEU 57 HD13 -1.24 0.02 -0.04 -0.04 0.93 -0.37 1xsaA15 LEU 57 HD23 -0.55 0.02 -0.06 -0.04 0.89 0.27 1xsaA15 GLU 58 H -0.16 0.06 -0.27 -0.55 8.60 7.68 1xsaA15 GLU 58 HA -0.12 0.08 0.32 -0.75 4.29 3.82 1xsaA15 GLU 58 HB2 -0.06 -0.17 0.08 -0.04 2.09 1.90 1xsaA15 GLU 58 HB3 -0.06 0.10 0.06 -0.04 1.99 2.05 1xsaA15 GLU 58 HG2 -0.11 -0.09 0.05 -0.04 2.34 2.14 1xsaA15 GLU 58 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 1xsaA15 THR 59 H -0.03 0.27 -0.81 -0.55 8.28 7.16 1xsaA15 THR 59 HA -0.01 -0.01 0.45 -0.75 4.39 4.06 1xsaA15 THR 59 HB 0.04 0.27 0.25 -0.04 4.32 4.84 1xsaA15 THR 59 HG23 0.05 -0.03 -0.22 -0.04 1.22 0.98 1xsaA15 ALA 60 H 0.07 0.37 -0.17 -0.55 8.40 8.13 1xsaA15 ALA 60 HA 0.12 0.29 0.26 -0.75 4.34 4.26 1xsaA15 ALA 60 HB3 0.26 -0.01 -0.21 -0.04 1.41 1.42 1xsaA15 LEU 61 H -0.06 0.87 -0.12 -0.55 8.37 8.52 1xsaA15 LEU 61 HA -0.03 0.02 0.34 -0.75 4.35 3.91 1xsaA15 LEU 61 HB2 -0.08 0.06 0.12 -0.04 1.64 1.70 1xsaA15 LEU 61 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 1xsaA15 LEU 61 HG -0.17 0.05 -0.06 -0.04 1.64 1.42 1xsaA15 LEU 61 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.59 1xsaA15 LEU 61 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 1xsaA15 ARG 62 H -0.02 0.56 -0.38 -0.55 8.46 8.07 1xsaA15 ARG 62 HA -0.02 -0.04 0.45 -0.75 4.34 3.98 1xsaA15 ARG 62 HB2 -0.02 0.00 0.15 -0.04 1.90 2.00 1xsaA15 ARG 62 HB3 -0.00 0.14 0.31 -0.04 1.80 2.21 1xsaA15 ARG 62 HG2 0.00 -0.02 -0.18 -0.04 1.67 1.43 1xsaA15 ARG 62 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.64 1xsaA15 ARG 62 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1xsaA15 ARG 62 HD3 -0.00 0.04 0.06 -0.04 3.22 3.27 1xsaA15 ALA 63 H 0.02 0.89 0.03 -0.55 8.40 8.79 1xsaA15 ALA 63 HA 0.01 -0.02 0.47 -0.75 4.34 4.05 1xsaA15 ALA 63 HB3 0.04 0.07 -0.01 -0.04 1.41 1.47 1xsaA15 THR 64 H -0.00 0.71 -0.27 -0.55 8.28 8.17 1xsaA15 THR 64 HA -0.03 -0.04 0.39 -0.75 4.39 3.96 1xsaA15 THR 64 HB -0.02 0.10 0.17 -0.04 4.32 4.53 1xsaA15 THR 64 HG23 -0.02 -0.04 -0.10 -0.04 1.22 1.01 1xsaA15 GLN 65 H -0.02 0.36 -0.20 -0.55 8.47 8.06 1xsaA15 GLN 65 HA -0.03 -0.05 0.29 -0.75 4.36 3.81 1xsaA15 GLN 65 HB2 -0.02 -0.04 -0.26 -0.04 2.15 1.79 1xsaA15 GLN 65 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 1xsaA15 GLN 65 HG2 -0.01 0.24 0.21 -0.04 2.40 2.79 1xsaA15 GLN 65 HG3 -0.01 0.02 -0.21 -0.04 2.39 2.15 1xsaA15 GLN 65 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1xsaA15 GLN 65 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.60 1xsaA15 GLU 66 H -0.02 0.42 -0.02 -0.55 8.60 8.45 1xsaA15 GLU 66 HA -0.02 0.03 0.42 -0.75 4.29 3.97 1xsaA15 GLU 66 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.16 1xsaA15 GLU 66 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1xsaA15 GLU 66 HG2 -0.03 0.05 -0.24 -0.04 2.34 2.08 1xsaA15 GLU 66 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1xsaA15 GLU 67 H -0.02 0.69 -0.03 -0.55 8.60 8.69 1xsaA15 GLU 67 HA 0.02 0.01 0.42 -0.75 4.29 3.99 1xsaA15 GLU 67 HB2 -0.08 0.10 0.08 -0.04 2.09 2.14 1xsaA15 GLU 67 HB3 -0.20 -0.02 0.01 -0.04 1.99 1.73 1xsaA15 GLU 67 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1xsaA15 GLU 67 HG3 0.01 -0.20 -0.14 -0.04 2.34 1.97 1xsaA15 ALA 68 H -0.07 0.20 -0.23 -0.55 8.40 7.74 1xsaA15 ALA 68 HA -0.13 0.17 0.72 -0.75 4.34 4.35 1xsaA15 ALA 68 HB3 -0.12 -0.05 -0.03 -0.04 1.41 1.17 1xsaA15 GLY 69 H -0.06 0.04 0.14 -0.55 8.43 8.01 1xsaA15 GLY 69 HA2 -0.04 0.03 0.49 -0.51 4.01 3.98 1xsaA15 GLY 69 HA3 -0.07 -0.06 1.10 -0.51 4.01 4.46 1xsaA15 ILE 70 H -0.04 0.26 0.05 -0.55 8.25 7.97 1xsaA15 ILE 70 HA -0.01 0.12 0.79 -0.75 4.18 4.33 1xsaA15 ILE 70 HB -0.00 -0.02 -0.08 -0.04 1.89 1.75 1xsaA15 ILE 70 HG12 0.05 0.05 -0.33 -0.04 1.49 1.22 1xsaA15 ILE 70 HG13 -0.02 0.01 -0.24 -0.04 1.21 0.92 1xsaA15 ILE 70 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1xsaA15 ILE 70 HD13 0.12 -0.00 -0.15 -0.04 0.88 0.80 1xsaA15 GLU 71 H -0.01 0.15 0.15 -0.55 8.60 8.34 1xsaA15 GLU 71 HA -0.02 0.22 0.71 -0.75 4.29 4.44 1xsaA15 GLU 71 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.10 1xsaA15 GLU 71 HB3 -0.02 0.13 0.05 -0.04 1.99 2.12 1xsaA15 GLU 71 HG2 -0.01 0.07 0.13 -0.04 2.34 2.49 1xsaA15 GLU 71 HG3 -0.02 -0.29 -0.13 -0.04 2.34 1.86 1xsaA15 ALA 72 H -0.03 0.21 0.15 -0.55 8.40 8.18 1xsaA15 ALA 72 HA -0.03 0.10 0.37 -0.75 4.34 4.02 1xsaA15 ALA 72 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1xsaA15 GLY 73 H -0.02 -0.01 -0.35 -0.55 8.43 7.51 1xsaA15 GLY 73 HA2 -0.02 0.09 0.35 -0.51 4.01 3.92 1xsaA15 GLY 73 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1xsaA15 GLN 74 H -0.02 0.23 -0.41 -0.55 8.47 7.73 1xsaA15 GLN 74 HA -0.02 0.18 0.78 -0.75 4.36 4.54 1xsaA15 GLN 74 HB2 -0.01 -0.11 0.15 -0.04 2.15 2.13 1xsaA15 GLN 74 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1xsaA15 GLN 74 HG2 -0.01 0.08 0.08 -0.04 2.40 2.51 1xsaA15 GLN 74 HG3 -0.00 0.03 -0.16 -0.04 2.39 2.21 1xsaA15 GLN 74 HE21 0.00 -0.02 0.06 -0.04 6.97 6.97 1xsaA15 GLN 74 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1xsaA15 LEU 75 H -0.02 0.32 -0.37 -0.55 8.37 7.75 1xsaA15 LEU 75 HA -0.05 0.38 1.02 -0.75 4.35 4.95 1xsaA15 LEU 75 HB2 -0.03 -0.08 -0.01 -0.04 1.64 1.48 1xsaA15 LEU 75 HB3 -0.04 -0.09 -0.14 -0.04 1.64 1.33 1xsaA15 LEU 75 HG -0.01 -0.03 -0.37 -0.04 1.64 1.18 1xsaA15 LEU 75 HD13 -0.01 -0.03 -0.36 -0.04 0.93 0.48 1xsaA15 LEU 75 HD23 -0.01 -0.00 -0.34 -0.04 0.89 0.49 1xsaA15 THR 76 H -0.05 0.36 0.29 -0.55 8.28 8.33 1xsaA15 THR 76 HA -0.02 0.19 0.95 -0.75 4.39 4.75 1xsaA15 THR 76 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1xsaA15 THR 76 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 1xsaA15 ILE 77 H -0.02 0.18 0.09 -0.55 8.25 7.95 1xsaA15 ILE 77 HA 0.04 0.24 0.80 -0.75 4.18 4.51 1xsaA15 ILE 77 HB -0.05 0.00 0.16 -0.04 1.89 1.96 1xsaA15 ILE 77 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 1xsaA15 ILE 77 HG13 -0.12 0.00 0.01 -0.04 1.21 1.06 1xsaA15 ILE 77 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1xsaA15 ILE 77 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.59 1xsaA15 ILE 78 H 0.11 0.41 0.20 -0.55 8.25 8.41 1xsaA15 ILE 78 HA 0.07 0.06 0.33 -0.75 4.18 3.88 1xsaA15 ILE 78 HB 0.10 -0.04 0.02 -0.04 1.89 1.94 1xsaA15 ILE 78 HG12 0.33 0.00 -0.08 -0.04 1.49 1.71 1xsaA15 ILE 78 HG13 0.20 -0.00 -0.04 -0.04 1.21 1.32 1xsaA15 ILE 78 HG23 -0.21 0.01 -0.25 -0.04 0.93 0.44 1xsaA15 ILE 78 HD13 0.21 0.01 -0.11 -0.04 0.88 0.95 1xsaA15 GLU 79 H 0.09 0.13 -0.17 -0.55 8.60 8.10 1xsaA15 GLU 79 HA 0.27 -0.02 0.28 -0.75 4.29 4.08 1xsaA15 GLU 79 HB2 0.02 0.32 0.04 -0.04 2.09 2.43 1xsaA15 GLU 79 HB3 0.10 -0.06 0.12 -0.04 1.99 2.11 1xsaA15 GLU 79 HG2 0.04 -0.08 -0.05 -0.04 2.34 2.20 1xsaA15 GLU 79 HG3 0.02 0.25 -0.36 -0.04 2.34 2.21 1xsaA15 GLY 80 H -0.02 0.14 0.14 -0.55 8.43 8.15 1xsaA15 GLY 80 HA2 0.04 0.00 0.41 -0.51 4.01 3.95 1xsaA15 GLY 80 HA3 -0.90 0.09 0.33 -0.51 4.01 3.02 1xsaA15 PHE 81 H -0.08 1.37 0.43 -0.55 8.34 9.51 1xsaA15 PHE 81 HA -0.01 0.11 0.83 -0.75 4.62 4.79 1xsaA15 PHE 81 HB2 -0.00 0.01 0.02 -0.04 3.15 3.14 1xsaA15 PHE 81 HB3 -0.04 -0.04 0.16 -0.04 3.06 3.10 1xsaA15 PHE 81 HD2 -0.02 0.06 -0.20 -0.04 7.28 7.08 1xsaA15 PHE 81 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 1xsaA15 PHE 81 HZ -0.04 -0.03 -0.10 -0.04 7.32 7.11 1xsaA15 LYS 82 H -0.56 0.24 0.01 -0.55 8.42 7.56 1xsaA15 LYS 82 HA -0.61 0.26 0.72 -0.75 4.32 3.94 1xsaA15 LYS 82 HB2 0.01 0.01 -0.23 -0.04 1.87 1.63 1xsaA15 LYS 82 HB3 -0.06 0.00 -0.02 -0.04 1.79 1.67 1xsaA15 LYS 82 HG2 -1.50 0.02 -0.11 -0.04 1.46 -0.17 1xsaA15 LYS 82 HG3 0.54 -0.07 -0.10 -0.04 1.46 1.80 1xsaA15 LYS 82 HD2 -0.09 0.01 -0.12 -0.04 1.69 1.46 1xsaA15 LYS 82 HD3 -0.34 0.02 -0.96 -0.04 1.68 0.35 1xsaA15 LYS 82 HE2 -0.07 -0.02 -0.18 -0.04 2.99 2.68 1xsaA15 LYS 82 HE3 0.35 -0.04 -0.10 -0.04 2.99 3.17 1xsaA15 ARG 83 H -0.45 0.31 0.22 -0.55 8.46 7.99 1xsaA15 ARG 83 HA -0.27 0.17 0.69 -0.75 4.34 4.17 1xsaA15 ARG 83 HB2 -0.28 -0.03 -0.09 -0.04 1.90 1.46 1xsaA15 ARG 83 HB3 -0.19 0.01 0.04 -0.04 1.80 1.61 1xsaA15 ARG 83 HG2 -0.68 -0.14 -0.66 -0.04 1.67 0.16 1xsaA15 ARG 83 HG3 -0.38 -0.00 -0.09 -0.04 1.67 1.16 1xsaA15 ARG 83 HD2 -0.19 -0.10 0.17 -0.04 3.22 3.06 1xsaA15 ARG 83 HD3 -0.24 0.28 0.21 -0.04 3.22 3.43 1xsaA15 GLU 84 H -0.15 0.17 0.09 -0.55 8.60 8.16 1xsaA15 GLU 84 HA -0.17 0.07 0.50 -0.75 4.29 3.93 1xsaA15 GLU 84 HB2 -0.09 -0.02 0.18 -0.04 2.09 2.12 1xsaA15 GLU 84 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.85 1xsaA15 GLU 84 HG2 -0.08 0.03 -0.11 -0.04 2.34 2.14 1xsaA15 GLU 84 HG3 -0.10 -0.06 -0.04 -0.04 2.34 2.09 1xsaA15 LEU 85 H -0.23 0.22 0.73 -0.55 8.37 8.55 1xsaA15 LEU 85 HA -0.14 -0.08 0.44 -0.75 4.35 3.82 1xsaA15 LEU 85 HB2 -0.59 -0.08 0.06 -0.04 1.64 0.98 1xsaA15 LEU 85 HB3 -0.65 -0.03 -0.05 -0.04 1.64 0.86 1xsaA15 LEU 85 HG -0.19 -0.04 -0.03 -0.04 1.64 1.34 1xsaA15 LEU 85 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 1xsaA15 LEU 85 HD23 -0.66 -0.01 -0.23 -0.04 0.89 -0.05 1xsaA15 ASN 86 H -0.06 0.09 0.26 -0.55 8.53 8.28 1xsaA15 ASN 86 HA -0.18 0.35 1.13 -0.75 4.76 5.30 1xsaA15 ASN 86 HB2 -0.06 -0.08 0.12 -0.04 2.88 2.82 1xsaA15 ASN 86 HB3 -0.11 0.04 -0.01 -0.04 2.79 2.67 1xsaA15 ASN 86 HD21 -0.07 -0.06 -0.06 -0.04 7.03 6.80 1xsaA15 ASN 86 HD22 -0.07 -0.03 -0.06 -0.04 7.74 7.55 1xsaA15 TYR 87 H -0.54 0.49 0.29 -0.55 8.29 7.98 1xsaA15 TYR 87 HA -0.03 0.11 0.69 -0.75 4.56 4.58 1xsaA15 TYR 87 HB2 -0.06 -0.12 0.13 -0.04 3.06 2.98 1xsaA15 TYR 87 HB3 -0.13 -0.01 -0.15 -0.04 2.98 2.65 1xsaA15 TYR 87 HD2 -0.20 -0.16 -0.32 -0.04 7.15 6.44 1xsaA15 TYR 87 HE2 -0.16 0.02 -0.15 -0.04 6.85 6.52 1xsaA15 VAL 88 H 0.17 0.14 0.10 -0.55 8.24 8.11 1xsaA15 VAL 88 HA -0.06 0.46 0.40 -0.75 4.13 4.18 1xsaA15 VAL 88 HB 0.01 -0.07 -0.48 -0.04 2.12 1.55 1xsaA15 VAL 88 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.65 1xsaA15 VAL 88 HG23 0.08 0.02 -0.23 -0.04 0.95 0.79 1xsaA15 ALA 89 H 0.39 -0.06 -0.08 -0.55 8.40 8.10 1xsaA15 ALA 89 HA 0.33 0.06 0.31 -0.75 4.34 4.29 1xsaA15 ALA 89 HB3 0.17 0.03 -0.04 -0.04 1.41 1.53 1xsaA15 ARG 90 H 0.06 0.06 0.25 -0.55 8.46 8.28 1xsaA15 ARG 90 HA 0.04 0.05 0.46 -0.75 4.34 4.13 1xsaA15 ARG 90 HB2 0.01 -0.05 0.19 -0.04 1.90 2.00 1xsaA15 ARG 90 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 1xsaA15 ARG 90 HG2 -0.01 0.02 0.05 -0.04 1.67 1.70 1xsaA15 ARG 90 HG3 -0.01 -0.06 0.11 -0.04 1.67 1.67 1xsaA15 ARG 90 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1xsaA15 ARG 90 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1xsaA15 ASN 91 H 0.03 0.25 0.17 -0.55 8.53 8.43 1xsaA15 ASN 91 HA 0.03 -0.03 0.18 -0.75 4.76 4.18 1xsaA15 ASN 91 HB2 0.01 -0.06 -0.47 -0.04 2.88 2.32 1xsaA15 ASN 91 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 1xsaA15 ASN 91 HD21 0.01 -0.08 0.05 -0.04 7.03 6.97 1xsaA15 ASN 91 HD22 0.01 -0.08 0.08 -0.04 7.74 7.71 1xsaA15 LYS 92 H -0.01 -0.04 0.23 -0.55 8.42 8.05 1xsaA15 LYS 92 HA -0.03 0.24 0.95 -0.75 4.32 4.72 1xsaA15 LYS 92 HB2 -0.05 -0.05 0.15 -0.04 1.87 1.88 1xsaA15 LYS 92 HB3 -0.05 0.09 0.03 -0.04 1.79 1.81 1xsaA15 LYS 92 HG2 -0.02 -0.01 -0.35 -0.04 1.46 1.04 1xsaA15 LYS 92 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 1xsaA15 LYS 92 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1xsaA15 LYS 92 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.66 1xsaA15 LYS 92 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1xsaA15 LYS 92 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1xsaA15 PRO 93 HA -0.13 0.13 0.34 -0.51 4.44 4.27 1xsaA15 PRO 93 HB2 -0.07 0.02 -0.06 -0.04 2.28 2.13 1xsaA15 PRO 93 HB3 -0.05 -0.05 -0.04 -0.04 2.02 1.84 1xsaA15 PRO 93 HG2 -0.05 0.03 0.12 -0.04 2.03 2.10 1xsaA15 PRO 93 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1xsaA15 PRO 93 HD2 -0.04 0.08 0.26 -0.04 3.68 3.94 1xsaA15 PRO 93 HD3 -0.03 0.26 0.18 -0.04 3.65 4.02 1xsaA15 LYS 94 H -0.33 0.41 0.39 -0.55 8.42 8.33 1xsaA15 LYS 94 HA -0.13 0.16 0.89 -0.75 4.32 4.48 1xsaA15 LYS 94 HB2 -0.34 -0.09 0.03 -0.04 1.87 1.43 1xsaA15 LYS 94 HB3 -0.15 0.24 0.11 -0.04 1.79 1.94 1xsaA15 LYS 94 HG2 -0.11 0.09 -0.09 -0.04 1.46 1.31 1xsaA15 LYS 94 HG3 -0.15 0.03 -0.51 -0.04 1.46 0.78 1xsaA15 LYS 94 HD2 -0.12 -0.08 -0.09 -0.04 1.69 1.36 1xsaA15 LYS 94 HD3 -0.10 0.05 -0.21 -0.04 1.68 1.37 1xsaA15 LYS 94 HE2 -0.07 -0.07 -0.05 -0.04 2.99 2.76 1xsaA15 LYS 94 HE3 -0.08 -0.07 -0.00 -0.04 2.99 2.80 1xsaA15 THR 95 H -0.09 0.40 0.28 -0.55 8.28 8.32 1xsaA15 THR 95 HA -0.13 0.10 0.74 -0.75 4.39 4.34 1xsaA15 THR 95 HB -0.04 0.02 0.15 -0.04 4.32 4.41 1xsaA15 THR 95 HG23 -0.05 -0.04 -0.15 -0.04 1.22 0.94 1xsaA15 VAL 96 H -0.12 0.43 0.14 -0.55 8.24 8.13 1xsaA15 VAL 96 HA 0.02 0.15 0.72 -0.75 4.13 4.26 1xsaA15 VAL 96 HB -0.03 0.20 -0.01 -0.04 2.12 2.24 1xsaA15 VAL 96 HG13 -0.01 -0.06 -0.38 -0.04 0.97 0.49 1xsaA15 VAL 96 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 1xsaA15 ILE 97 H 0.05 0.55 0.31 -0.55 8.25 8.62 1xsaA15 ILE 97 HA -0.25 0.20 1.23 -0.75 4.18 4.61 1xsaA15 ILE 97 HB -0.19 -0.10 0.10 -0.04 1.89 1.66 1xsaA15 ILE 97 HG12 -0.11 -0.04 -0.28 -0.04 1.49 1.02 1xsaA15 ILE 97 HG13 0.03 0.28 0.01 -0.04 1.21 1.49 1xsaA15 ILE 97 HG23 -0.91 -0.02 -0.18 -0.04 0.93 -0.23 1xsaA15 ILE 97 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.71 1xsaA15 TYR 98 H -0.18 0.32 0.31 -0.55 8.29 8.19 1xsaA15 TYR 98 HA 0.02 0.30 0.87 -0.75 4.56 4.99 1xsaA15 TYR 98 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.05 1xsaA15 TYR 98 HB3 -0.01 0.04 -0.13 -0.04 2.98 2.84 1xsaA15 TYR 98 HD2 -0.03 0.08 -0.41 -0.04 7.15 6.75 1xsaA15 TYR 98 HE2 -0.04 -0.00 -0.21 -0.04 6.85 6.56 1xsaA15 TRP 99 H 0.33 0.43 0.40 -0.55 7.97 8.58 1xsaA15 TRP 99 HA 0.15 0.40 1.04 -0.75 4.62 5.46 1xsaA15 TRP 99 HB2 0.05 0.03 0.10 -0.04 3.23 3.36 1xsaA15 TRP 99 HB3 0.05 0.02 0.01 -0.04 3.23 3.26 1xsaA15 TRP 99 HD1 0.03 -0.00 0.05 -0.04 7.22 7.25 1xsaA15 TRP 99 HE1 0.00 0.01 -0.07 -0.04 10.20 10.10 1xsaA15 TRP 99 HE3 0.07 0.23 -0.09 -0.04 7.59 7.75 1xsaA15 TRP 99 HZ2 0.00 0.03 -0.08 -0.04 7.44 7.35 1xsaA15 TRP 99 HZ3 0.05 0.07 -0.27 -0.04 7.13 6.93 1xsaA15 TRP 99 HH2 0.01 -0.09 -0.21 -0.04 7.19 6.86 1xsaA15 LEU 100 H 0.32 0.22 0.28 -0.55 8.37 8.64 1xsaA15 LEU 100 HA 0.24 0.23 0.81 -0.75 4.35 4.88 1xsaA15 LEU 100 HB2 0.10 -0.03 0.25 -0.04 1.64 1.91 1xsaA15 LEU 100 HB3 0.27 0.04 0.05 -0.04 1.64 1.96 1xsaA15 LEU 100 HG 0.11 -0.00 0.06 -0.04 1.64 1.77 1xsaA15 LEU 100 HD13 -0.04 0.03 0.07 -0.04 0.93 0.95 1xsaA15 LEU 100 HD23 0.05 0.02 0.03 -0.04 0.89 0.94 1xsaA15 ALA 101 H 0.29 0.77 0.32 -0.55 8.40 9.23 1xsaA15 ALA 101 HA 0.04 0.19 0.91 -0.75 4.34 4.72 1xsaA15 ALA 101 HB3 0.02 -0.01 -0.24 -0.04 1.41 1.14 1xsaA15 GLU 102 H -0.14 0.32 0.30 -0.55 8.60 8.53 1xsaA15 GLU 102 HA -1.00 0.44 1.15 -0.75 4.29 4.13 1xsaA15 GLU 102 HB2 -0.36 -0.02 -0.03 -0.04 2.09 1.64 1xsaA15 GLU 102 HB3 -0.13 -0.05 0.12 -0.04 1.99 1.89 1xsaA15 GLU 102 HG2 -0.18 0.07 -0.26 -0.04 2.34 1.93 1xsaA15 GLU 102 HG3 -0.35 0.04 0.12 -0.04 2.34 2.11 1xsaA15 VAL 103 H -0.26 0.39 0.23 -0.55 8.24 8.06 1xsaA15 VAL 103 HA -0.07 0.28 0.87 -0.75 4.13 4.47 1xsaA15 VAL 103 HB -0.07 -0.04 0.01 -0.04 2.12 1.98 1xsaA15 VAL 103 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 1xsaA15 VAL 103 HG23 -0.31 0.03 0.01 -0.04 0.95 0.64 1xsaA15 LYS 104 H -0.05 0.62 0.31 -0.55 8.42 8.74 1xsaA15 LYS 104 HA -0.04 0.09 0.43 -0.75 4.32 4.06 1xsaA15 LYS 104 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1xsaA15 LYS 104 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 1xsaA15 LYS 104 HG2 -0.03 0.22 0.23 -0.04 1.46 1.84 1xsaA15 LYS 104 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1xsaA15 LYS 104 HD2 -0.01 0.00 0.05 -0.04 1.69 1.68 1xsaA15 LYS 104 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1xsaA15 LYS 104 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1xsaA15 LYS 104 HE3 -0.02 0.12 -0.23 -0.04 2.99 2.82 1xsaA15 ASP 105 H -0.06 0.05 -0.56 -0.55 8.40 7.28 1xsaA15 ASP 105 HA -0.02 0.17 0.84 -0.75 4.63 4.87 1xsaA15 ASP 105 HB2 -0.03 -0.00 0.12 -0.04 2.71 2.76 1xsaA15 ASP 105 HB3 -0.02 -0.04 -0.07 -0.04 2.70 2.53 1xsaA15 TYR 106 H 0.05 0.28 0.05 -0.55 8.29 8.11 1xsaA15 TYR 106 HA -0.30 0.11 0.33 -0.75 4.56 3.94 1xsaA15 TYR 106 HB2 -0.13 0.06 0.11 -0.04 3.06 3.06 1xsaA15 TYR 106 HB3 -0.12 -0.04 0.04 -0.04 2.98 2.83 1xsaA15 TYR 106 HD2 -0.14 0.05 -0.18 -0.04 7.15 6.84 1xsaA15 TYR 106 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.63 1xsaA15 ASP 107 H 0.02 -0.01 -0.47 -0.55 8.40 7.39 1xsaA15 ASP 107 HA -0.05 0.23 0.73 -0.75 4.63 4.79 1xsaA15 ASP 107 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.68 1xsaA15 ASP 107 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.62 1xsaA15 VAL 108 H -0.12 0.60 -0.54 -0.55 8.24 7.64 1xsaA15 VAL 108 HA 0.00 -0.09 0.28 -0.75 4.13 3.56 1xsaA15 VAL 108 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1xsaA15 VAL 108 HG13 0.12 0.03 -0.17 -0.04 0.97 0.91 1xsaA15 VAL 108 HG23 0.06 -0.06 -0.13 -0.04 0.95 0.77 1xsaA15 GLU 109 H 0.02 0.04 0.10 -0.55 8.60 8.22 1xsaA15 GLU 109 HA 0.05 0.17 0.71 -0.75 4.29 4.45 1xsaA15 GLU 109 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1xsaA15 GLU 109 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.10 1xsaA15 GLU 109 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1xsaA15 GLU 109 HG3 -0.04 0.04 -0.36 -0.04 2.34 1.94 1xsaA15 ILE 110 H -0.03 0.23 0.01 -0.55 8.25 7.90 1xsaA15 ILE 110 HA -0.12 0.03 0.32 -0.75 4.18 3.66 1xsaA15 ILE 110 HB -1.64 -0.05 0.15 -0.04 1.89 0.31 1xsaA15 ILE 110 HG12 0.35 0.08 -0.06 -0.04 1.49 1.82 1xsaA15 ILE 110 HG13 0.44 -0.04 -0.12 -0.04 1.21 1.45 1xsaA15 ILE 110 HG23 -0.30 0.07 -0.10 -0.04 0.93 0.56 1xsaA15 ILE 110 HD13 0.29 -0.03 -0.34 -0.04 0.88 0.77 1xsaA15 ARG 111 H -0.10 0.20 0.30 -0.55 8.46 8.31 1xsaA15 ARG 111 HA -0.12 -0.03 0.56 -0.75 4.34 4.00 1xsaA15 ARG 111 HB2 -0.05 0.05 0.26 -0.04 1.90 2.11 1xsaA15 ARG 111 HB3 -0.04 -0.05 -0.07 -0.04 1.80 1.59 1xsaA15 ARG 111 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1xsaA15 ARG 111 HG3 -0.05 -0.03 -0.15 -0.04 1.67 1.40 1xsaA15 ARG 111 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1xsaA15 ARG 111 HD3 -0.02 0.06 0.05 -0.04 3.22 3.27 1xsaA15 LEU 112 H -0.10 0.10 0.09 -0.55 8.37 7.92 1xsaA15 LEU 112 HA -0.05 0.19 0.49 -0.75 4.35 4.22 1xsaA15 LEU 112 HB2 -0.00 -0.05 0.26 -0.04 1.64 1.80 1xsaA15 LEU 112 HB3 0.02 0.01 0.10 -0.04 1.64 1.73 1xsaA15 LEU 112 HG -0.14 -0.00 0.06 -0.04 1.64 1.51 1xsaA15 LEU 112 HD13 0.13 -0.02 -0.36 -0.04 0.93 0.64 1xsaA15 LEU 112 HD23 -0.21 0.03 -0.33 -0.04 0.89 0.35 1xsaA15 SER 113 H -0.03 0.45 0.04 -0.55 8.46 8.38 1xsaA15 SER 113 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 1xsaA15 SER 113 HB2 -0.03 0.11 0.02 -0.04 3.95 4.01 1xsaA15 SER 113 HB3 0.01 -0.13 0.10 -0.04 3.93 3.87 1xsaA15 HIS 114 H 0.10 0.05 0.10 -0.55 8.41 8.11 1xsaA15 HIS 114 HA -0.01 0.00 0.32 -0.75 4.63 4.18 1xsaA15 HIS 114 HB2 -0.01 0.00 0.11 -0.04 3.26 3.32 1xsaA15 HIS 114 HB3 -0.00 -0.04 0.18 -0.04 3.20 3.30 1xsaA15 HIS 114 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 1xsaA15 HIS 114 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1xsaA15 GLU 115 H -0.05 0.12 0.09 -0.55 8.60 8.22 1xsaA15 GLU 115 HA -0.25 -0.06 0.41 -0.75 4.29 3.63 1xsaA15 GLU 115 HB2 -0.26 0.17 -0.52 -0.04 2.09 1.44 1xsaA15 GLU 115 HB3 0.06 -0.02 0.03 -0.04 1.99 2.02 1xsaA15 GLU 115 HG2 -0.21 -0.07 0.03 -0.04 2.34 2.05 1xsaA15 GLU 115 HG3 -0.29 0.00 0.14 -0.04 2.34 2.16 1xsaA15 HIS 116 H 0.04 0.44 0.14 -0.55 8.41 8.49 1xsaA15 HIS 116 HA -0.14 -0.03 0.99 -0.75 4.63 4.70 1xsaA15 HIS 116 HB2 -0.08 0.24 0.16 -0.04 3.26 3.54 1xsaA15 HIS 116 HB3 -0.11 -0.02 -0.02 -0.04 3.20 3.01 1xsaA15 HIS 116 HD2 -0.08 0.02 -0.02 -0.04 6.97 6.85 1xsaA15 HIS 116 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1xsaA15 GLN 117 H -0.10 0.21 0.26 -0.55 8.47 8.29 1xsaA15 GLN 117 HA 0.01 0.26 0.90 -0.75 4.36 4.77 1xsaA15 GLN 117 HB2 -0.10 -0.01 0.08 -0.04 2.15 2.08 1xsaA15 GLN 117 HB3 -0.03 0.01 0.18 -0.04 2.02 2.14 1xsaA15 GLN 117 HG2 -0.02 0.11 -0.10 -0.04 2.40 2.34 1xsaA15 GLN 117 HG3 -0.07 -0.12 -0.31 -0.04 2.39 1.85 1xsaA15 GLN 117 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 1xsaA15 GLN 117 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 1xsaA15 ALA 118 H -0.03 0.11 0.05 -0.55 8.40 7.98 1xsaA15 ALA 118 HA 0.08 0.18 0.89 -0.75 4.34 4.73 1xsaA15 ALA 118 HB3 -0.35 -0.02 0.02 -0.04 1.41 1.02 1xsaA15 TYR 119 H 0.13 0.26 0.16 -0.55 8.29 8.29 1xsaA15 TYR 119 HA 0.27 0.32 0.87 -0.75 4.56 5.27 1xsaA15 TYR 119 HB2 -0.07 0.03 0.02 -0.04 3.06 3.00 1xsaA15 TYR 119 HB3 0.00 0.03 -0.30 -0.04 2.98 2.67 1xsaA15 TYR 119 HD2 -0.04 -0.04 -0.14 -0.04 7.15 6.89 1xsaA15 TYR 119 HE2 0.16 -0.01 -0.01 -0.04 6.85 6.95 1xsaA15 ARG 120 H -0.00 0.45 0.27 -0.55 8.46 8.63 1xsaA15 ARG 120 HA -0.27 0.17 0.84 -0.75 4.34 4.32 1xsaA15 ARG 120 HB2 -0.36 -0.05 -0.06 -0.04 1.90 1.39 1xsaA15 ARG 120 HB3 -0.15 0.01 -0.05 -0.04 1.80 1.57 1xsaA15 ARG 120 HG2 -0.07 0.07 -0.03 -0.04 1.67 1.59 1xsaA15 ARG 120 HG3 0.18 -0.11 -0.72 -0.04 1.67 0.97 1xsaA15 ARG 120 HD2 0.21 -0.02 -0.15 -0.04 3.22 3.22 1xsaA15 ARG 120 HD3 -0.22 -0.02 -0.11 -0.04 3.22 2.84 1xsaA15 TRP 121 H 0.10 0.17 0.12 -0.55 7.97 7.81 1xsaA15 TRP 121 HA -0.03 0.27 0.83 -0.75 4.62 4.94 1xsaA15 TRP 121 HB2 -0.07 -0.03 0.17 -0.04 3.23 3.26 1xsaA15 TRP 121 HB3 -0.09 0.02 -0.02 -0.04 3.23 3.10 1xsaA15 TRP 121 HD1 0.02 -0.02 -0.06 -0.04 7.22 7.12 1xsaA15 TRP 121 HE1 0.12 0.04 -0.14 -0.04 10.20 10.18 1xsaA15 TRP 121 HE3 -0.06 0.01 -0.31 -0.04 7.59 7.19 1xsaA15 TRP 121 HZ2 -0.04 -0.01 -0.16 -0.04 7.44 7.19 1xsaA15 TRP 121 HZ3 -0.04 -0.15 -0.22 -0.04 7.13 6.68 1xsaA15 TRP 121 HH2 -0.10 -0.06 -0.22 -0.04 7.19 6.77 1xsaA15 LEU 122 H 0.05 0.80 0.33 -0.55 8.37 9.00 1xsaA15 LEU 122 HA 0.04 0.20 0.94 -0.75 4.35 4.78 1xsaA15 LEU 122 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.51 1xsaA15 LEU 122 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.57 1xsaA15 LEU 122 HG -0.13 -0.12 -0.67 -0.04 1.64 0.68 1xsaA15 LEU 122 HD13 -0.32 0.02 -0.18 -0.04 0.93 0.40 1xsaA15 LEU 122 HD23 -0.22 0.00 -0.16 -0.04 0.89 0.47 1xsaA15 GLY 123 H 0.02 0.06 0.21 -0.55 8.43 8.19 1xsaA15 GLY 123 HA2 0.02 0.37 0.75 -0.51 4.01 4.64 1xsaA15 GLY 123 HA3 0.03 0.08 0.44 -0.51 4.01 4.05 1xsaA15 LEU 124 H 0.10 0.28 0.13 -0.55 8.37 8.33 1xsaA15 LEU 124 HA 0.61 0.11 0.32 -0.75 4.35 4.64 1xsaA15 LEU 124 HB2 0.49 0.10 0.04 -0.04 1.64 2.23 1xsaA15 LEU 124 HB3 0.08 -0.04 0.11 -0.04 1.64 1.75 1xsaA15 LEU 124 HG 0.11 -0.02 -0.38 -0.04 1.64 1.31 1xsaA15 LEU 124 HD13 0.22 0.01 -0.12 -0.04 0.93 1.00 1xsaA15 LEU 124 HD23 0.13 0.02 -0.06 -0.04 0.89 0.94 1xsaA15 GLU 125 H 0.05 0.15 -0.09 -0.55 8.60 8.17 1xsaA15 GLU 125 HA 0.02 0.11 0.39 -0.75 4.29 4.05 1xsaA15 GLU 125 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1xsaA15 GLU 125 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 1xsaA15 GLU 125 HG2 0.01 -0.23 0.09 -0.04 2.34 2.17 1xsaA15 GLU 125 HG3 -0.01 0.07 -0.18 -0.04 2.34 2.17 1xsaA15 GLU 126 H 0.01 0.09 -0.20 -0.55 8.60 7.95 1xsaA15 GLU 126 HA -0.06 0.07 0.41 -0.75 4.29 3.95 1xsaA15 GLU 126 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1xsaA15 GLU 126 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1xsaA15 GLU 126 HG2 -0.19 0.04 -0.17 -0.04 2.34 1.97 1xsaA15 GLU 126 HG3 -0.13 -0.01 0.07 -0.04 2.34 2.23 1xsaA15 ALA 127 H 0.06 0.48 -0.42 -0.55 8.40 7.97 1xsaA15 ALA 127 HA -0.11 0.01 0.36 -0.75 4.34 3.85 1xsaA15 ALA 127 HB3 0.15 0.03 -0.02 -0.04 1.41 1.53 1xsaA15 CYS 128 H 0.01 0.40 -0.44 -0.55 8.50 7.92 1xsaA15 CYS 128 HA -0.03 -0.04 0.41 -0.75 4.58 4.16 1xsaA15 CYS 128 HB2 -0.00 -0.07 0.07 -0.04 2.97 2.92 1xsaA15 CYS 128 HB3 0.01 0.13 0.27 -0.04 2.97 3.33 1xsaA15 GLN 129 H -0.06 0.38 -0.15 -0.55 8.47 8.09 1xsaA15 GLN 129 HA -0.06 0.05 0.43 -0.75 4.36 4.03 1xsaA15 GLN 129 HB2 -0.06 0.03 -0.08 -0.04 2.15 2.00 1xsaA15 GLN 129 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.96 1xsaA15 GLN 129 HG2 -0.09 0.26 0.22 -0.04 2.40 2.75 1xsaA15 GLN 129 HG3 -0.08 -0.05 0.08 -0.04 2.39 2.30 1xsaA15 GLN 129 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.78 1xsaA15 GLN 129 HE22 -0.02 -0.08 -0.20 -0.04 7.69 7.35 1xsaA15 LEU 130 H -0.16 0.36 -0.13 -0.55 8.37 7.89 1xsaA15 LEU 130 HA -0.05 0.03 0.30 -0.75 4.35 3.88 1xsaA15 LEU 130 HB2 -0.30 0.02 0.00 -0.04 1.64 1.32 1xsaA15 LEU 130 HB3 -0.73 -0.06 -0.07 -0.04 1.64 0.74 1xsaA15 LEU 130 HG -0.36 0.20 0.12 -0.04 1.64 1.55 1xsaA15 LEU 130 HD13 -1.01 -0.03 -0.12 -0.04 0.93 -0.27 1xsaA15 LEU 130 HD23 -0.63 -0.01 -0.06 -0.04 0.89 0.16 1xsaA15 ALA 131 H -0.06 0.39 -0.37 -0.55 8.40 7.82 1xsaA15 ALA 131 HA 0.24 0.09 0.34 -0.75 4.34 4.25 1xsaA15 ALA 131 HB3 0.09 -0.04 0.05 -0.04 1.41 1.47 1xsaA15 GLN 132 H -0.13 0.45 -0.13 -0.55 8.47 8.11 1xsaA15 GLN 132 HA -0.18 0.00 0.31 -0.75 4.36 3.74 1xsaA15 GLN 132 HB2 -0.22 -0.07 0.09 -0.04 2.15 1.90 1xsaA15 GLN 132 HB3 -0.36 0.21 -0.60 -0.04 2.02 1.23 1xsaA15 GLN 132 HG2 -1.59 0.13 -0.03 -0.04 2.40 0.86 1xsaA15 GLN 132 HG3 -0.40 -0.16 0.04 -0.04 2.39 1.83 1xsaA15 GLN 132 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.89 1xsaA15 GLN 132 HE22 -0.16 -0.09 -0.00 -0.04 7.69 7.39 1xsaA15 PHE 133 H -0.22 -0.00 -0.91 -0.55 8.34 6.66 1xsaA15 PHE 133 HA 0.00 0.21 0.85 -0.75 4.62 4.93 1xsaA15 PHE 133 HB2 -0.06 -0.26 0.05 -0.04 3.15 2.84 1xsaA15 PHE 133 HB3 -0.03 -0.05 0.09 -0.04 3.06 3.02 1xsaA15 PHE 133 HD2 -0.03 -0.18 0.03 -0.04 7.28 7.06 1xsaA15 PHE 133 HE2 0.01 0.06 0.13 -0.04 7.38 7.54 1xsaA15 PHE 133 HZ 0.04 -0.01 0.07 -0.04 7.32 7.37 1xsaA15 LYS 134 H 0.12 0.25 0.17 -0.55 8.42 8.41 1xsaA15 LYS 134 HA 0.04 0.11 0.37 -0.75 4.32 4.08 1xsaA15 LYS 134 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 1xsaA15 LYS 134 HB3 0.06 -0.02 0.13 -0.04 1.79 1.92 1xsaA15 LYS 134 HG2 0.03 -0.03 -0.15 -0.04 1.46 1.27 1xsaA15 LYS 134 HG3 0.02 0.02 0.04 -0.04 1.46 1.51 1xsaA15 LYS 134 HD2 0.03 0.03 0.02 -0.04 1.69 1.72 1xsaA15 LYS 134 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1xsaA15 LYS 134 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1xsaA15 LYS 134 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1xsaA15 GLU 135 H 0.10 0.13 -0.12 -0.55 8.60 8.16 1xsaA15 GLU 135 HA 0.03 0.11 0.43 -0.75 4.29 4.10 1xsaA15 GLU 135 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1xsaA15 GLU 135 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 1xsaA15 GLU 135 HG2 0.05 -0.09 0.14 -0.04 2.34 2.40 1xsaA15 GLU 135 HG3 0.02 0.28 0.19 -0.04 2.34 2.78 1xsaA15 MET 136 H 0.11 0.07 -0.28 -0.55 8.47 7.82 1xsaA15 MET 136 HA 0.09 0.05 0.31 -0.75 4.52 4.22 1xsaA15 MET 136 HB2 0.30 -0.01 0.09 -0.04 2.15 2.49 1xsaA15 MET 136 HB3 0.14 0.07 -0.07 -0.04 2.03 2.13 1xsaA15 MET 136 HG2 0.12 -0.04 -0.05 -0.04 2.63 2.62 1xsaA15 MET 136 HG3 -0.06 0.01 0.01 -0.04 2.56 2.48 1xsaA15 MET 136 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 1xsaA15 LYS 137 H 0.06 0.74 -0.16 -0.55 8.42 8.51 1xsaA15 LYS 137 HA -0.03 0.04 0.33 -0.75 4.32 3.91 1xsaA15 LYS 137 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 1xsaA15 LYS 137 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 1xsaA15 LYS 137 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.23 1xsaA15 LYS 137 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1xsaA15 LYS 137 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1xsaA15 LYS 137 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.62 1xsaA15 LYS 137 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1xsaA15 LYS 137 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1xsaA15 ALA 138 H 0.00 0.58 -0.25 -0.55 8.40 8.18 1xsaA15 ALA 138 HA -0.02 0.01 0.51 -0.75 4.34 4.08 1xsaA15 ALA 138 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1xsaA15 ALA 139 H -0.04 1.26 0.08 -0.55 8.40 9.15 1xsaA15 ALA 139 HA -0.34 -0.04 0.34 -0.75 4.34 3.55 1xsaA15 ALA 139 HB3 0.03 0.04 -0.02 -0.04 1.41 1.42 1xsaA15 LEU 140 H -0.18 0.83 -0.32 -0.55 8.37 8.15 1xsaA15 LEU 140 HA -0.66 0.03 0.42 -0.75 4.35 3.38 1xsaA15 LEU 140 HB2 -0.26 0.16 0.10 -0.04 1.64 1.59 1xsaA15 LEU 140 HB3 -0.75 -0.09 -0.07 -0.04 1.64 0.69 1xsaA15 LEU 140 HG -0.43 -0.06 -0.07 -0.04 1.64 1.04 1xsaA15 LEU 140 HD13 -0.20 -0.03 -0.24 -0.04 0.93 0.42 1xsaA15 LEU 140 HD23 -1.78 -0.02 -0.08 -0.04 0.89 -1.03 1xsaA15 GLN 141 H -0.09 0.57 -0.11 -0.55 8.47 8.29 1xsaA15 GLN 141 HA 0.14 -0.00 0.47 -0.75 4.36 4.21 1xsaA15 GLN 141 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1xsaA15 GLN 141 HB3 -0.01 0.22 0.26 -0.04 2.02 2.46 1xsaA15 GLN 141 HG2 0.00 0.04 -0.17 -0.04 2.40 2.24 1xsaA15 GLN 141 HG3 0.03 -0.06 -0.22 -0.04 2.39 2.11 1xsaA15 GLN 141 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1xsaA15 GLN 141 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1xsaA15 GLU 142 H -0.11 1.33 0.13 -0.55 8.60 9.41 1xsaA15 GLU 142 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1xsaA15 GLU 142 HB2 -0.44 0.08 0.03 -0.04 2.09 1.72 1xsaA15 GLU 142 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 1xsaA15 GLU 142 HG2 0.06 -0.03 0.00 -0.04 2.34 2.33 1xsaA15 GLU 142 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 1xsaA15 GLY 143 H -0.31 0.44 -0.50 -0.55 8.43 7.51 1xsaA15 GLY 143 HA2 -0.21 -0.04 0.39 -0.51 4.01 3.63 1xsaA15 GLY 143 HA3 -0.22 0.12 0.30 -0.51 4.01 3.70 1xsaA15 HIS 144 H 0.06 0.54 -0.29 -0.55 8.41 8.18 1xsaA15 HIS 144 HA -0.05 -0.04 0.34 -0.75 4.63 4.13 1xsaA15 HIS 144 HB2 0.10 0.18 0.21 -0.04 3.26 3.71 1xsaA15 HIS 144 HB3 0.02 -0.05 -0.06 -0.04 3.20 3.07 1xsaA15 HIS 144 HD2 -0.17 -0.04 -0.02 -0.04 6.97 6.70 1xsaA15 HIS 144 HE1 -0.41 -0.10 -0.13 -0.04 7.75 7.08 1xsaA15 GLN 145 H 0.10 0.43 -0.43 -0.55 8.47 8.02 1xsaA15 GLN 145 HA 0.06 -0.02 0.35 -0.75 4.36 4.00 1xsaA15 GLN 145 HB2 0.06 -0.01 0.10 -0.04 2.15 2.27 1xsaA15 GLN 145 HB3 0.10 0.20 0.18 -0.04 2.02 2.46 1xsaA15 GLN 145 HG2 0.06 0.01 -0.29 -0.04 2.40 2.14 1xsaA15 GLN 145 HG3 0.03 -0.04 -0.00 -0.04 2.39 2.34 1xsaA15 GLN 145 HE21 0.03 0.00 -0.05 -0.04 6.97 6.91 1xsaA15 GLN 145 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 1xsaA15 PHE 146 H 0.21 0.44 -0.12 -0.55 8.34 8.31 1xsaA15 PHE 146 HA 0.06 0.03 0.37 -0.75 4.62 4.32 1xsaA15 PHE 146 HB2 0.11 0.01 0.08 -0.04 3.15 3.31 1xsaA15 PHE 146 HB3 0.06 0.07 0.07 -0.04 3.06 3.23 1xsaA15 PHE 146 HD2 0.10 0.01 -0.33 -0.04 7.28 7.01 1xsaA15 PHE 146 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 1xsaA15 PHE 146 HZ 0.08 0.01 -0.03 -0.04 7.32 7.33 1xsaA15 LEU 147 H 0.17 0.46 -0.24 -0.55 8.37 8.21 1xsaA15 LEU 147 HA 0.20 -0.04 0.32 -0.75 4.35 4.07 1xsaA15 LEU 147 HB2 0.01 0.15 0.10 -0.04 1.64 1.87 1xsaA15 LEU 147 HB3 -0.08 -0.07 -0.02 -0.04 1.64 1.43 1xsaA15 LEU 147 HG -0.11 0.39 0.07 -0.04 1.64 1.95 1xsaA15 LEU 147 HD13 -1.11 -0.02 -0.15 -0.04 0.93 -0.39 1xsaA15 LEU 147 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.64 1xsaA15 CYS 148 H 0.05 0.56 -0.29 -0.55 8.50 8.28 1xsaA15 CYS 148 HA 0.01 -0.05 0.34 -0.75 4.58 4.12 1xsaA15 CYS 148 HB2 0.00 0.19 0.09 -0.04 2.97 3.21 1xsaA15 CYS 148 HB3 -0.01 -0.07 0.04 -0.04 2.97 2.89 1xsaA15 SER 149 H -0.06 0.38 -0.53 -0.55 8.46 7.71 1xsaA15 SER 149 HA -0.09 0.03 0.58 -0.75 4.49 4.26 1xsaA15 SER 149 HB2 -0.52 0.14 0.16 -0.04 3.95 3.69 1xsaA15 SER 149 HB3 -0.30 -0.10 0.17 -0.04 3.93 3.66 1xsaA15 ILE 150 H 0.00 0.41 -0.53 -0.55 8.25 7.58 1xsaA15 ILE 150 HA 0.02 0.18 0.79 -0.75 4.18 4.41 1xsaA15 ILE 150 HB 0.13 -0.03 0.19 -0.04 1.89 2.13 1xsaA15 ILE 150 HG12 0.23 0.02 -0.19 -0.04 1.49 1.51 1xsaA15 ILE 150 HG13 0.22 0.23 0.06 -0.04 1.21 1.67 1xsaA15 ILE 150 HG23 0.17 0.05 0.09 -0.04 0.93 1.20 1xsaA15 ILE 150 HD13 0.42 -0.03 -0.08 -0.04 0.88 1.15 1xsaA15 GLU 151 H 0.09 0.14 0.11 -0.55 8.60 8.40 1xsaA15 GLU 151 HA 0.03 0.17 0.59 -0.75 4.29 4.33 1xsaA15 GLU 151 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 1xsaA15 GLU 151 HB3 0.04 0.03 0.14 -0.04 1.99 2.15 1xsaA15 GLU 151 HG2 0.04 0.05 -0.07 -0.04 2.34 2.32 1xsaA15 GLU 151 HG3 0.07 -0.05 0.05 -0.04 2.34 2.37 1xsaA15 ALA 152 H 0.06 0.01 -0.71 -0.55 8.40 7.21 1xsaA15 ALA 152 HA 0.06 0.03 0.35 -0.75 4.34 4.03 1xsaA15 ALA 152 HB3 0.05 -0.03 -0.07 -0.04 1.41 1.33 1xsaA15 LEU 153 H 0.02 0.18 -0.33 -0.55 8.37 7.68 1xsaA15 LEU 153 HA 0.00 -0.00 0.15 -0.75 4.35 3.75 1xsaA15 LEU 153 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 1xsaA15 LEU 153 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1xsaA15 LEU 153 HG -0.00 0.16 0.10 -0.04 1.64 1.85 1xsaA15 LEU 153 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1xsaA15 LEU 153 HD23 -0.01 -0.07 0.06 -0.04 0.89 0.83