============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 8 1.040 -3.763 5.076 3.193 -99.200 -91.000 TRP6 8 1.020 -2.878 5.178 1.009 -99.200 -91.000 PHE 16 1.000 6.609 0.502 16.134 -99.200 -91.000 TYR 19 0.840 9.461 5.949 16.585 -99.200 -91.000 PHE 27 1.000 13.384 -7.366 26.130 -99.200 -91.000 PHE 49 1.000 -3.868 15.570 6.455 -99.200 -91.000 PHE 57 1.000 0.701 -3.225 22.705 -99.200 -91.000 TYR 60 0.840 -0.918 8.436 19.027 -99.200 -91.000 PHE 64 1.000 -2.250 15.997 11.248 -99.200 -91.000 PHE 70 1.000 -1.070 18.704 17.087 -99.200 -91.000 HIS 73 0.900 -0.931 16.843 26.708 -99.200 -91.000 TRP 88 1.040 0.457 20.021 2.854 -99.200 -91.000 TRP6 88 1.020 0.345 17.717 2.328 -99.200 -91.000 TRP 106 1.040 4.392 11.979 12.348 -99.200 -91.000 TRP6 106 1.020 3.005 12.824 10.638 -99.200 -91.000 TRP 109 1.040 6.909 9.578 0.165 -99.200 -91.000 TRP6 109 1.020 8.376 9.324 2.007 -99.200 -91.000 TYR 116 0.840 6.385 4.435 -0.361 -99.200 -91.000 PHE 130 1.000 0.955 1.923 7.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1opaA1 THR 1 HA -3.07 -0.08 0.18 -0.75 4.39 0.66 1opaA1 THR 1 HB -0.47 -0.04 0.02 -0.04 4.32 3.79 1opaA1 THR 1 HG23 -0.63 -0.01 -0.09 -0.04 1.22 0.45 1opaA1 LYS 2 H -0.91 0.24 0.12 -0.55 8.42 7.33 1opaA1 LYS 2 HA -0.10 0.08 0.64 -0.75 4.32 4.19 1opaA1 LYS 2 HB2 -0.06 0.04 -0.27 -0.04 1.87 1.55 1opaA1 LYS 2 HB3 0.14 0.00 -0.07 -0.04 1.79 1.82 1opaA1 LYS 2 HG2 0.01 -0.08 0.20 -0.04 1.46 1.55 1opaA1 LYS 2 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1opaA1 LYS 2 HD2 0.11 0.04 0.05 -0.04 1.69 1.86 1opaA1 LYS 2 HD3 0.15 0.04 0.01 -0.04 1.68 1.84 1opaA1 LYS 2 HE2 0.07 -0.02 0.06 -0.04 2.99 3.06 1opaA1 LYS 2 HE3 0.12 0.02 0.04 -0.04 2.99 3.12 1opaA1 ASP 3 H 0.08 0.16 0.15 -0.55 8.40 8.25 1opaA1 ASP 3 HA 0.14 0.04 0.55 -0.75 4.63 4.61 1opaA1 ASP 3 HB2 0.06 0.01 0.13 -0.04 2.71 2.87 1opaA1 ASP 3 HB3 0.11 0.05 0.17 -0.04 2.70 2.99 1opaA1 GLN 4 H 0.20 0.14 0.15 -0.55 8.47 8.42 1opaA1 GLN 4 HA 0.33 0.22 0.72 -0.75 4.36 4.87 1opaA1 GLN 4 HB2 0.40 -0.01 -0.05 -0.04 2.15 2.45 1opaA1 GLN 4 HB3 0.18 -0.01 0.00 -0.04 2.02 2.15 1opaA1 GLN 4 HG2 0.24 0.02 -0.31 -0.04 2.40 2.32 1opaA1 GLN 4 HG3 0.50 0.14 -0.28 -0.04 2.39 2.71 1opaA1 GLN 4 HE21 0.27 0.12 -0.20 -0.04 6.97 7.11 1opaA1 GLN 4 HE22 0.41 -0.02 -0.10 -0.04 7.69 7.95 1opaA1 ASN 5 H 0.17 -0.01 -0.08 -0.55 8.53 8.07 1opaA1 ASN 5 HA 0.14 0.16 0.43 -0.75 4.76 4.73 1opaA1 ASN 5 HB2 0.06 -0.03 0.10 -0.04 2.88 2.97 1opaA1 ASN 5 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 1opaA1 ASN 5 HD21 -0.03 0.33 0.19 -0.04 7.03 7.47 1opaA1 ASN 5 HD22 0.02 -0.06 0.09 -0.04 7.74 7.75 1opaA1 GLY 6 H 0.08 0.47 0.40 -0.55 8.43 8.84 1opaA1 GLY 6 HA2 -0.20 -0.04 0.28 -0.51 4.01 3.55 1opaA1 GLY 6 HA3 -0.53 0.22 0.84 -0.51 4.01 4.03 1opaA1 THR 7 H -0.42 0.14 0.24 -0.55 8.28 7.68 1opaA1 THR 7 HA -0.07 0.25 0.96 -0.75 4.39 4.78 1opaA1 THR 7 HB -0.17 -0.11 0.23 -0.04 4.32 4.23 1opaA1 THR 7 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.12 1opaA1 TRP 8 H 0.16 0.69 0.36 -0.55 7.97 8.62 1opaA1 TRP 8 HA 0.03 0.27 0.89 -0.75 4.62 5.06 1opaA1 TRP 8 HB2 -0.19 -0.05 0.06 -0.04 3.23 3.02 1opaA1 TRP 8 HB3 0.03 -0.04 -0.18 -0.04 3.23 3.00 1opaA1 TRP 8 HD1 -0.11 0.08 -0.31 -0.04 7.22 6.85 1opaA1 TRP 8 HE1 -0.02 0.26 -0.37 -0.04 10.20 10.03 1opaA1 TRP 8 HE3 0.01 -0.04 -0.54 -0.04 7.59 6.98 1opaA1 TRP 8 HZ2 0.03 0.07 -0.30 -0.04 7.44 7.19 1opaA1 TRP 8 HZ3 0.00 0.07 -0.58 -0.04 7.13 6.58 1opaA1 TRP 8 HH2 0.04 0.04 -0.23 -0.04 7.19 7.00 1opaA1 GLU 9 H 0.20 0.74 0.34 -0.55 8.60 9.34 1opaA1 GLU 9 HA 0.17 0.27 1.12 -0.75 4.29 5.10 1opaA1 GLU 9 HB2 0.04 0.02 0.18 -0.04 2.09 2.28 1opaA1 GLU 9 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1opaA1 GLU 9 HG2 0.05 0.02 -0.10 -0.04 2.34 2.27 1opaA1 GLU 9 HG3 0.02 -0.06 -0.14 -0.04 2.34 2.12 1opaA1 MET 10 H -0.00 0.57 0.38 -0.55 8.47 8.87 1opaA1 MET 10 HA -0.79 0.09 0.67 -0.75 4.52 3.73 1opaA1 MET 10 HB2 -0.57 -0.01 0.11 -0.04 2.15 1.63 1opaA1 MET 10 HB3 -0.22 -0.15 0.19 -0.04 2.03 1.80 1opaA1 MET 10 HG2 -0.31 0.02 -0.21 -0.04 2.63 2.10 1opaA1 MET 10 HG3 -0.66 0.07 0.15 -0.04 2.56 2.08 1opaA1 MET 10 HE3 -0.39 -0.01 -0.01 -0.04 2.10 1.66 1opaA1 GLU 11 H -0.34 0.57 0.52 -0.55 8.60 8.81 1opaA1 GLU 11 HA -0.12 0.21 0.80 -0.75 4.29 4.42 1opaA1 GLU 11 HB2 -0.07 -0.04 0.16 -0.04 2.09 2.09 1opaA1 GLU 11 HB3 -0.07 0.05 0.05 -0.04 1.99 1.98 1opaA1 GLU 11 HG2 -0.13 -0.01 -0.20 -0.04 2.34 1.97 1opaA1 GLU 11 HG3 -0.14 -0.02 -0.12 -0.04 2.34 2.02 1opaA1 SER 12 H -0.29 0.32 0.39 -0.55 8.46 8.33 1opaA1 SER 12 HA -0.11 0.12 0.74 -0.75 4.49 4.49 1opaA1 SER 12 HB2 -0.10 0.07 -0.33 -0.04 3.95 3.56 1opaA1 SER 12 HB3 -0.14 -0.10 0.04 -0.04 3.93 3.69 1opaA1 ASN 13 H -0.09 0.21 0.06 -0.55 8.53 8.17 1opaA1 ASN 13 HA -0.14 0.15 0.78 -0.75 4.76 4.79 1opaA1 ASN 13 HB2 -0.20 0.09 -0.14 -0.04 2.88 2.59 1opaA1 ASN 13 HB3 -0.10 -0.02 0.12 -0.04 2.79 2.75 1opaA1 ASN 13 HD21 -0.45 -0.06 -0.08 -0.04 7.03 6.39 1opaA1 ASN 13 HD22 -0.19 0.22 -0.10 -0.04 7.74 7.63 1opaA1 GLU 14 H -0.04 0.83 0.33 -0.55 8.60 9.18 1opaA1 GLU 14 HA 0.01 0.09 0.95 -0.75 4.29 4.59 1opaA1 GLU 14 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1opaA1 GLU 14 HB3 0.01 0.06 0.27 -0.04 1.99 2.29 1opaA1 GLU 14 HG2 0.03 0.02 -0.18 -0.04 2.34 2.17 1opaA1 GLU 14 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1opaA1 ASN 15 H 0.04 0.20 0.24 -0.55 8.53 8.46 1opaA1 ASN 15 HA 0.06 -0.03 0.37 -0.75 4.76 4.40 1opaA1 ASN 15 HB2 0.05 0.02 0.07 -0.04 2.88 2.97 1opaA1 ASN 15 HB3 0.06 0.32 0.22 -0.04 2.79 3.35 1opaA1 ASN 15 HD21 0.06 -0.06 0.07 -0.04 7.03 7.05 1opaA1 ASN 15 HD22 0.07 0.47 0.18 -0.04 7.74 8.42 1opaA1 PHE 16 H 0.19 0.19 -0.25 -0.55 8.34 7.92 1opaA1 PHE 16 HA 0.06 0.12 0.29 -0.75 4.62 4.34 1opaA1 PHE 16 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.07 1opaA1 PHE 16 HB3 -0.00 0.01 -0.03 -0.04 3.06 2.99 1opaA1 PHE 16 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 1opaA1 PHE 16 HE2 0.06 0.05 -0.17 -0.04 7.38 7.28 1opaA1 PHE 16 HZ 0.08 0.04 -0.10 -0.04 7.32 7.30 1opaA1 GLU 17 H 0.07 0.04 -0.24 -0.55 8.60 7.92 1opaA1 GLU 17 HA -0.14 0.12 0.29 -0.75 4.29 3.81 1opaA1 GLU 17 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1opaA1 GLU 17 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1opaA1 GLU 17 HG2 -0.07 0.02 -0.04 -0.04 2.34 2.21 1opaA1 GLU 17 HG3 -0.02 0.05 -0.05 -0.04 2.34 2.27 1opaA1 GLY 18 H 0.03 0.08 -0.23 -0.55 8.43 7.76 1opaA1 GLY 18 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 1opaA1 GLY 18 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 1opaA1 TYR 19 H 0.12 0.39 -0.33 -0.55 8.29 7.91 1opaA1 TYR 19 HA -0.03 0.05 0.26 -0.75 4.56 4.09 1opaA1 TYR 19 HB2 0.03 0.03 -0.10 -0.04 3.06 2.98 1opaA1 TYR 19 HB3 -0.10 0.12 0.10 -0.04 2.98 3.06 1opaA1 TYR 19 HD2 -0.09 0.03 -0.24 -0.04 7.15 6.81 1opaA1 TYR 19 HE2 0.06 0.11 -0.22 -0.04 6.85 6.76 1opaA1 MET 20 H -0.25 0.58 -0.08 -0.55 8.47 8.18 1opaA1 MET 20 HA -0.40 0.01 0.32 -0.75 4.52 3.70 1opaA1 MET 20 HB2 -0.28 0.08 0.05 -0.04 2.15 1.96 1opaA1 MET 20 HB3 -0.23 -0.05 -0.05 -0.04 2.03 1.66 1opaA1 MET 20 HG2 -0.48 -0.04 -0.05 -0.04 2.63 2.02 1opaA1 MET 20 HG3 -1.05 0.19 -0.00 -0.04 2.56 1.65 1opaA1 MET 20 HE3 -0.29 -0.01 -0.15 -0.04 2.10 1.62 1opaA1 LYS 21 H -0.12 0.45 -0.36 -0.55 8.42 7.83 1opaA1 LYS 21 HA -0.06 0.07 0.41 -0.75 4.32 3.99 1opaA1 LYS 21 HB2 -0.04 0.06 0.08 -0.04 1.87 1.94 1opaA1 LYS 21 HB3 -0.03 0.08 0.12 -0.04 1.79 1.91 1opaA1 LYS 21 HG2 -0.01 0.00 -0.08 -0.04 1.46 1.33 1opaA1 LYS 21 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 1opaA1 LYS 21 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 1opaA1 LYS 21 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1opaA1 LYS 21 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1opaA1 LYS 21 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 1opaA1 ALA 22 H -0.10 0.55 -0.11 -0.55 8.40 8.19 1opaA1 ALA 22 HA -0.06 0.01 0.47 -0.75 4.34 4.01 1opaA1 ALA 22 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1opaA1 LEU 23 H -0.24 0.32 -0.37 -0.55 8.37 7.54 1opaA1 LEU 23 HA -0.13 0.08 0.61 -0.75 4.35 4.15 1opaA1 LEU 23 HB2 -0.27 0.09 0.08 -0.04 1.64 1.50 1opaA1 LEU 23 HB3 -0.16 -0.10 0.08 -0.04 1.64 1.42 1opaA1 LEU 23 HG -0.60 0.14 -0.07 -0.04 1.64 1.07 1opaA1 LEU 23 HD13 -0.35 -0.04 -0.07 -0.04 0.93 0.42 1opaA1 LEU 23 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1opaA1 ASP 24 H -0.09 0.33 -0.64 -0.55 8.40 7.46 1opaA1 ASP 24 HA -0.04 0.10 0.23 -0.75 4.63 4.17 1opaA1 ASP 24 HB2 -0.03 0.09 0.15 -0.04 2.71 2.88 1opaA1 ASP 24 HB3 -0.02 -0.09 0.13 -0.04 2.70 2.67 1opaA1 ILE 25 H -0.09 0.43 -0.18 -0.55 8.25 7.86 1opaA1 ILE 25 HA -0.02 0.05 0.48 -0.75 4.18 3.94 1opaA1 ILE 25 HB -0.10 -0.02 -0.07 -0.04 1.89 1.66 1opaA1 ILE 25 HG12 -0.04 0.07 -0.23 -0.04 1.49 1.25 1opaA1 ILE 25 HG13 -0.10 0.04 -0.21 -0.04 1.21 0.90 1opaA1 ILE 25 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.69 1opaA1 ILE 25 HD13 -0.09 -0.04 -0.10 -0.04 0.88 0.60 1opaA1 ASP 26 H 0.01 0.11 0.12 -0.55 8.40 8.10 1opaA1 ASP 26 HA 0.04 0.11 0.32 -0.75 4.63 4.35 1opaA1 ASP 26 HB2 0.06 -0.06 0.07 -0.04 2.71 2.74 1opaA1 ASP 26 HB3 0.03 0.14 0.12 -0.04 2.70 2.96 1opaA1 PHE 27 H 0.18 0.17 0.14 -0.55 8.34 8.28 1opaA1 PHE 27 HA -0.03 0.10 0.27 -0.75 4.62 4.21 1opaA1 PHE 27 HB2 -0.02 0.07 0.14 -0.04 3.15 3.30 1opaA1 PHE 27 HB3 -0.01 -0.04 0.14 -0.04 3.06 3.11 1opaA1 PHE 27 HD2 -0.02 -0.00 -0.05 -0.04 7.28 7.17 1opaA1 PHE 27 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1opaA1 PHE 27 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 1opaA1 ALA 28 H 0.12 0.10 -0.11 -0.55 8.40 7.97 1opaA1 ALA 28 HA -0.12 0.07 0.31 -0.75 4.34 3.85 1opaA1 ALA 28 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1opaA1 THR 29 H -0.01 0.13 -0.23 -0.55 8.28 7.61 1opaA1 THR 29 HA -0.03 0.06 0.32 -0.75 4.39 3.99 1opaA1 THR 29 HB 0.01 0.10 -0.02 -0.04 4.32 4.37 1opaA1 THR 29 HG23 0.18 0.01 -0.09 -0.04 1.22 1.28 1opaA1 ARG 30 H -0.14 0.40 -0.31 -0.55 8.46 7.86 1opaA1 ARG 30 HA -0.16 -0.00 0.26 -0.75 4.34 3.69 1opaA1 ARG 30 HB2 -0.25 0.10 0.07 -0.04 1.90 1.78 1opaA1 ARG 30 HB3 -0.16 -0.09 -0.04 -0.04 1.80 1.46 1opaA1 ARG 30 HG2 -0.13 -0.08 -0.20 -0.04 1.67 1.23 1opaA1 ARG 30 HG3 -0.08 0.20 -0.42 -0.04 1.67 1.32 1opaA1 ARG 30 HD2 -0.13 -0.05 -0.09 -0.04 3.22 2.90 1opaA1 ARG 30 HD3 -0.08 0.12 -0.32 -0.04 3.22 2.90 1opaA1 LYS 31 H -0.36 0.48 -0.13 -0.55 8.42 7.86 1opaA1 LYS 31 HA -0.22 -0.02 0.32 -0.75 4.32 3.64 1opaA1 LYS 31 HB2 -0.25 0.18 0.14 -0.04 1.87 1.89 1opaA1 LYS 31 HB3 -0.19 -0.03 0.02 -0.04 1.79 1.55 1opaA1 LYS 31 HG2 -0.95 0.15 0.03 -0.04 1.46 0.66 1opaA1 LYS 31 HG3 -0.44 -0.04 -0.00 -0.04 1.46 0.93 1opaA1 LYS 31 HD2 -0.20 -0.01 0.00 -0.04 1.69 1.44 1opaA1 LYS 31 HD3 -0.23 0.01 0.04 -0.04 1.68 1.45 1opaA1 LYS 31 HE2 -0.66 -0.02 -0.02 -0.04 2.99 2.25 1opaA1 LYS 31 HE3 -0.17 -0.03 -0.04 -0.04 2.99 2.72 1opaA1 ILE 32 H -0.23 0.33 -0.25 -0.55 8.25 7.55 1opaA1 ILE 32 HA -0.19 0.16 0.80 -0.75 4.18 4.19 1opaA1 ILE 32 HB -0.24 -0.03 0.13 -0.04 1.89 1.71 1opaA1 ILE 32 HG12 -0.14 0.13 0.05 -0.04 1.49 1.49 1opaA1 ILE 32 HG13 -0.48 0.11 -0.11 -0.04 1.21 0.69 1opaA1 ILE 32 HG23 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1opaA1 ILE 32 HD13 0.16 -0.03 -0.04 -0.04 0.88 0.93 1opaA1 ALA 33 H -0.30 0.42 -0.33 -0.55 8.40 7.63 1opaA1 ALA 33 HA -0.84 0.07 0.66 -0.75 4.34 3.48 1opaA1 ALA 33 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1opaA1 VAL 34 H -0.05 0.33 -0.05 -0.55 8.24 7.92 1opaA1 VAL 34 HA 0.24 0.01 0.28 -0.75 4.13 3.91 1opaA1 VAL 34 HB 0.00 0.07 0.14 -0.04 2.12 2.29 1opaA1 VAL 34 HG13 0.09 -0.03 -0.08 -0.04 0.97 0.91 1opaA1 VAL 34 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 1opaA1 ARG 35 H -0.02 0.37 0.34 -0.55 8.46 8.60 1opaA1 ARG 35 HA -0.03 0.07 0.66 -0.75 4.34 4.29 1opaA1 ARG 35 HB2 -0.02 0.01 0.15 -0.04 1.90 2.01 1opaA1 ARG 35 HB3 -0.01 0.04 0.09 -0.04 1.80 1.87 1opaA1 ARG 35 HG2 0.04 0.22 0.01 -0.04 1.67 1.90 1opaA1 ARG 35 HG3 0.08 -0.24 0.15 -0.04 1.67 1.62 1opaA1 ARG 35 HD2 0.02 -0.07 0.12 -0.04 3.22 3.25 1opaA1 ARG 35 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 1opaA1 LEU 36 H -0.04 0.11 0.17 -0.55 8.37 8.06 1opaA1 LEU 36 HA -0.10 0.16 0.67 -0.75 4.35 4.32 1opaA1 LEU 36 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.61 1opaA1 LEU 36 HB3 -0.06 0.03 0.00 -0.04 1.64 1.56 1opaA1 LEU 36 HG -0.04 -0.00 0.00 -0.04 1.64 1.56 1opaA1 LEU 36 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.80 1opaA1 LEU 36 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 1opaA1 THR 37 H -0.04 0.06 0.04 -0.55 8.28 7.80 1opaA1 THR 37 HA -0.06 0.24 0.85 -0.75 4.39 4.67 1opaA1 THR 37 HB -0.02 -0.08 0.17 -0.04 4.32 4.36 1opaA1 THR 37 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1opaA1 GLN 38 H -0.03 0.26 0.21 -0.55 8.47 8.37 1opaA1 GLN 38 HA 0.03 0.24 0.84 -0.75 4.36 4.73 1opaA1 GLN 38 HB2 0.04 -0.08 -0.06 -0.04 2.15 2.00 1opaA1 GLN 38 HB3 0.11 0.06 -0.06 -0.04 2.02 2.08 1opaA1 GLN 38 HG2 -0.02 0.03 -0.09 -0.04 2.40 2.28 1opaA1 GLN 38 HG3 -0.10 0.02 -0.44 -0.04 2.39 1.83 1opaA1 GLN 38 HE21 -0.37 -0.05 -0.07 -0.04 6.97 6.43 1opaA1 GLN 38 HE22 -0.26 0.18 -0.03 -0.04 7.69 7.54 1opaA1 THR 39 H 0.08 0.64 0.36 -0.55 8.28 8.82 1opaA1 THR 39 HA 0.17 0.40 1.14 -0.75 4.39 5.34 1opaA1 THR 39 HB 0.05 -0.04 0.11 -0.04 4.32 4.40 1opaA1 THR 39 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1opaA1 LYS 40 H 0.16 0.65 0.39 -0.55 8.42 9.06 1opaA1 LYS 40 HA -0.02 0.30 1.04 -0.75 4.32 4.90 1opaA1 LYS 40 HB2 -0.47 -0.03 -0.04 -0.04 1.87 1.30 1opaA1 LYS 40 HB3 -0.19 -0.03 0.03 -0.04 1.79 1.56 1opaA1 LYS 40 HG2 -0.22 0.03 -0.08 -0.04 1.46 1.15 1opaA1 LYS 40 HG3 -0.22 -0.00 0.02 -0.04 1.46 1.22 1opaA1 LYS 40 HD2 -1.30 -0.02 -0.16 -0.04 1.69 0.17 1opaA1 LYS 40 HD3 -0.77 0.00 -0.16 -0.04 1.68 0.72 1opaA1 LYS 40 HE2 -0.54 -0.01 -0.16 -0.04 2.99 2.24 1opaA1 LYS 40 HE3 -0.38 0.01 -0.15 -0.04 2.99 2.42 1opaA1 ILE 41 H 0.04 0.56 0.37 -0.55 8.25 8.67 1opaA1 ILE 41 HA 0.11 0.36 1.07 -0.75 4.18 4.96 1opaA1 ILE 41 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 1opaA1 ILE 41 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 1opaA1 ILE 41 HG13 0.02 -0.04 -0.17 -0.04 1.21 0.99 1opaA1 ILE 41 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1opaA1 ILE 41 HD13 0.00 0.01 -0.13 -0.04 0.88 0.73 1opaA1 ILE 42 H 0.15 0.62 0.34 -0.55 8.25 8.81 1opaA1 ILE 42 HA 0.08 0.27 1.09 -0.75 4.18 4.87 1opaA1 ILE 42 HB 0.31 0.16 0.14 -0.04 1.89 2.46 1opaA1 ILE 42 HG12 0.08 -0.00 -0.11 -0.04 1.49 1.42 1opaA1 ILE 42 HG13 0.12 -0.12 -0.49 -0.04 1.21 0.68 1opaA1 ILE 42 HG23 0.19 -0.05 -0.32 -0.04 0.93 0.71 1opaA1 ILE 42 HD13 -0.09 0.00 -0.15 -0.04 0.88 0.61 1opaA1 VAL 43 H 0.01 0.78 0.32 -0.55 8.24 8.80 1opaA1 VAL 43 HA -0.03 0.09 0.82 -0.75 4.13 4.26 1opaA1 VAL 43 HB -0.04 -0.03 0.16 -0.04 2.12 2.16 1opaA1 VAL 43 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.83 1opaA1 VAL 43 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1opaA1 GLN 44 H -0.10 0.21 0.06 -0.55 8.47 8.10 1opaA1 GLN 44 HA -0.47 0.40 0.95 -0.75 4.36 4.48 1opaA1 GLN 44 HB2 -0.70 0.01 -0.16 -0.04 2.15 1.27 1opaA1 GLN 44 HB3 -0.19 -0.14 0.07 -0.04 2.02 1.71 1opaA1 GLN 44 HG2 -0.23 -0.07 -0.27 -0.04 2.40 1.78 1opaA1 GLN 44 HG3 -1.01 0.17 -0.14 -0.04 2.39 1.37 1opaA1 GLN 44 HE21 0.44 0.43 0.05 -0.04 6.97 7.85 1opaA1 GLN 44 HE22 0.25 0.06 -0.07 -0.04 7.69 7.89 1opaA1 ASP 45 H -0.18 0.72 0.02 -0.55 8.40 8.42 1opaA1 ASP 45 HA -0.06 0.09 0.81 -0.75 4.63 4.72 1opaA1 ASP 45 HB2 -0.06 0.00 -0.09 -0.04 2.71 2.52 1opaA1 ASP 45 HB3 -0.05 -0.00 0.15 -0.04 2.70 2.75 1opaA1 GLY 46 H -0.03 0.17 -0.02 -0.55 8.43 8.01 1opaA1 GLY 46 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 1opaA1 GLY 46 HA3 0.03 0.01 0.36 -0.51 4.01 3.89 1opaA1 ASP 47 H 0.09 0.12 0.24 -0.55 8.40 8.30 1opaA1 ASP 47 HA 0.31 0.13 0.56 -0.75 4.63 4.87 1opaA1 ASP 47 HB2 0.18 -0.01 0.22 -0.04 2.71 3.06 1opaA1 ASP 47 HB3 0.18 0.02 0.12 -0.04 2.70 2.98 1opaA1 ASN 48 H 0.01 0.46 -0.07 -0.55 8.53 8.38 1opaA1 ASN 48 HA 0.04 0.21 0.97 -0.75 4.76 5.23 1opaA1 ASN 48 HB2 -0.04 0.03 0.16 -0.04 2.88 2.99 1opaA1 ASN 48 HB3 -0.04 0.03 -0.00 -0.04 2.79 2.73 1opaA1 ASN 48 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1opaA1 ASN 48 HD22 0.01 0.08 0.10 -0.04 7.74 7.89 1opaA1 PHE 49 H -0.10 0.71 0.42 -0.55 8.34 8.82 1opaA1 PHE 49 HA -0.18 0.26 0.99 -0.75 4.62 4.94 1opaA1 PHE 49 HB2 -1.46 0.00 0.06 -0.04 3.15 1.71 1opaA1 PHE 49 HB3 -0.58 0.00 -0.09 -0.04 3.06 2.35 1opaA1 PHE 49 HD2 -0.08 0.04 -0.26 -0.04 7.28 6.94 1opaA1 PHE 49 HE2 0.16 -0.01 -0.13 -0.04 7.38 7.36 1opaA1 PHE 49 HZ 0.31 0.03 -0.08 -0.04 7.32 7.54 1opaA1 LYS 50 H -0.06 0.67 0.31 -0.55 8.42 8.79 1opaA1 LYS 50 HA -0.06 0.11 0.78 -0.75 4.32 4.39 1opaA1 LYS 50 HB2 -0.04 -0.05 0.20 -0.04 1.87 1.94 1opaA1 LYS 50 HB3 -0.03 0.01 0.06 -0.04 1.79 1.79 1opaA1 LYS 50 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1opaA1 LYS 50 HG3 -0.06 0.09 -0.12 -0.04 1.46 1.33 1opaA1 LYS 50 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.49 1opaA1 LYS 50 HD3 -0.05 -0.01 -0.11 -0.04 1.68 1.47 1opaA1 LYS 50 HE2 -0.08 -0.05 -0.46 -0.04 2.99 2.36 1opaA1 LYS 50 HE3 -0.10 0.16 -0.20 -0.04 2.99 2.81 1opaA1 THR 51 H 0.01 0.61 0.28 -0.55 8.28 8.63 1opaA1 THR 51 HA 0.04 0.38 1.18 -0.75 4.39 5.23 1opaA1 THR 51 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1opaA1 THR 51 HG23 0.11 -0.01 -0.21 -0.04 1.22 1.06 1opaA1 LYS 52 H 0.02 0.57 0.38 -0.55 8.42 8.83 1opaA1 LYS 52 HA 0.02 0.16 0.83 -0.75 4.32 4.59 1opaA1 LYS 52 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1opaA1 LYS 52 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 1opaA1 LYS 52 HG2 0.00 0.15 -0.17 -0.04 1.46 1.40 1opaA1 LYS 52 HG3 0.01 -0.01 -0.21 -0.04 1.46 1.20 1opaA1 LYS 52 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1opaA1 LYS 52 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1opaA1 LYS 52 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1opaA1 LYS 52 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1opaA1 THR 53 H 0.06 0.78 0.30 -0.55 8.28 8.87 1opaA1 THR 53 HA 0.02 0.21 0.93 -0.75 4.39 4.80 1opaA1 THR 53 HB 0.11 -0.06 0.21 -0.04 4.32 4.54 1opaA1 THR 53 HG23 0.01 0.00 -0.10 -0.04 1.22 1.08 1opaA1 ASN 54 H 0.05 0.74 0.31 -0.55 8.53 9.08 1opaA1 ASN 54 HA 0.05 0.18 1.06 -0.75 4.76 5.30 1opaA1 ASN 54 HB2 0.04 -0.05 0.14 -0.04 2.88 2.97 1opaA1 ASN 54 HB3 0.03 0.06 -0.01 -0.04 2.79 2.83 1opaA1 ASN 54 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 1opaA1 ASN 54 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.66 1opaA1 SER 55 H 0.06 0.51 0.36 -0.55 8.46 8.84 1opaA1 SER 55 HA 0.04 0.16 0.72 -0.75 4.49 4.67 1opaA1 SER 55 HB2 0.06 0.02 0.27 -0.04 3.95 4.26 1opaA1 SER 55 HB3 0.06 0.03 0.01 -0.04 3.93 3.99 1opaA1 THR 56 H 0.06 0.17 0.19 -0.55 8.28 8.15 1opaA1 THR 56 HA 0.05 0.09 0.48 -0.75 4.39 4.26 1opaA1 THR 56 HB 0.06 -0.02 0.14 -0.04 4.32 4.47 1opaA1 THR 56 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 1opaA1 PHE 57 H 0.21 -0.02 -0.16 -0.55 8.34 7.81 1opaA1 PHE 57 HA 0.02 0.11 0.56 -0.75 4.62 4.56 1opaA1 PHE 57 HB2 0.03 0.06 0.14 -0.04 3.15 3.33 1opaA1 PHE 57 HB3 0.04 -0.06 0.16 -0.04 3.06 3.16 1opaA1 PHE 57 HD2 0.05 -0.03 0.02 -0.04 7.28 7.27 1opaA1 PHE 57 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1opaA1 PHE 57 HZ 0.02 -0.08 -0.06 -0.04 7.32 7.16 1opaA1 ARG 58 H 0.11 0.20 0.07 -0.55 8.46 8.29 1opaA1 ARG 58 HA -0.13 0.09 0.57 -0.75 4.34 4.12 1opaA1 ARG 58 HB2 -0.70 0.07 -0.36 -0.04 1.90 0.87 1opaA1 ARG 58 HB3 -0.01 -0.04 -0.08 -0.04 1.80 1.63 1opaA1 ARG 58 HG2 0.02 0.11 0.02 -0.04 1.67 1.78 1opaA1 ARG 58 HG3 -0.13 -0.03 0.13 -0.04 1.67 1.60 1opaA1 ARG 58 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1opaA1 ARG 58 HD3 0.00 -0.02 0.09 -0.04 3.22 3.25 1opaA1 ASN 59 H 0.00 0.23 0.21 -0.55 8.53 8.43 1opaA1 ASN 59 HA 0.07 0.32 1.04 -0.75 4.76 5.44 1opaA1 ASN 59 HB2 0.01 -0.04 0.07 -0.04 2.88 2.88 1opaA1 ASN 59 HB3 0.03 0.02 0.02 -0.04 2.79 2.82 1opaA1 ASN 59 HD21 0.02 0.10 -0.03 -0.04 7.03 7.09 1opaA1 ASN 59 HD22 0.04 0.28 -0.25 -0.04 7.74 7.76 1opaA1 TYR 60 H 0.16 0.57 0.34 -0.55 8.29 8.81 1opaA1 TYR 60 HA 0.04 0.16 0.69 -0.75 4.56 4.69 1opaA1 TYR 60 HB2 0.06 0.02 -0.05 -0.04 3.06 3.05 1opaA1 TYR 60 HB3 0.03 -0.06 0.02 -0.04 2.98 2.93 1opaA1 TYR 60 HD2 0.07 0.02 -0.11 -0.04 7.15 7.08 1opaA1 TYR 60 HE2 0.12 0.04 -0.08 -0.04 6.85 6.90 1opaA1 ASP 61 H -0.38 0.34 0.14 -0.55 8.40 7.96 1opaA1 ASP 61 HA -0.01 0.16 0.89 -0.75 4.63 4.92 1opaA1 ASP 61 HB2 -0.08 -0.01 0.07 -0.04 2.71 2.64 1opaA1 ASP 61 HB3 -0.03 0.06 0.12 -0.04 2.70 2.81 1opaA1 LEU 62 H 0.04 0.57 0.17 -0.55 8.37 8.60 1opaA1 LEU 62 HA 0.03 0.13 0.83 -0.75 4.35 4.59 1opaA1 LEU 62 HB2 0.24 -0.01 -0.30 -0.04 1.64 1.53 1opaA1 LEU 62 HB3 0.28 -0.04 -0.07 -0.04 1.64 1.77 1opaA1 LEU 62 HG 0.48 0.07 -0.26 -0.04 1.64 1.89 1opaA1 LEU 62 HD13 0.32 -0.01 0.03 -0.04 0.93 1.23 1opaA1 LEU 62 HD23 0.51 -0.01 -0.17 -0.04 0.89 1.17 1opaA1 ASP 63 H 0.03 0.24 0.19 -0.55 8.40 8.32 1opaA1 ASP 63 HA -0.10 0.33 0.93 -0.75 4.63 5.03 1opaA1 ASP 63 HB2 -0.05 -0.04 0.14 -0.04 2.71 2.72 1opaA1 ASP 63 HB3 -0.07 0.04 0.09 -0.04 2.70 2.71 1opaA1 PHE 64 H -0.30 0.61 0.36 -0.55 8.34 8.46 1opaA1 PHE 64 HA -0.34 0.08 0.46 -0.75 4.62 4.08 1opaA1 PHE 64 HB2 -0.12 0.07 0.04 -0.04 3.15 3.10 1opaA1 PHE 64 HB3 -0.40 0.11 -0.08 -0.04 3.06 2.66 1opaA1 PHE 64 HD2 0.04 0.01 -0.52 -0.04 7.28 6.77 1opaA1 PHE 64 HE2 -0.27 0.00 -0.22 -0.04 7.38 6.85 1opaA1 PHE 64 HZ -0.36 0.01 -0.18 -0.04 7.32 6.74 1opaA1 THR 65 H 0.11 0.27 0.20 -0.55 8.28 8.31 1opaA1 THR 65 HA 0.15 0.36 0.97 -0.75 4.39 5.11 1opaA1 THR 65 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1opaA1 THR 65 HG23 0.09 0.03 -0.07 -0.04 1.22 1.24 1opaA1 VAL 66 H 0.25 0.56 0.27 -0.55 8.24 8.77 1opaA1 VAL 66 HA 0.09 0.13 0.52 -0.75 4.13 4.12 1opaA1 VAL 66 HB 0.24 -0.06 0.21 -0.04 2.12 2.46 1opaA1 VAL 66 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 1opaA1 VAL 66 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 1opaA1 GLY 67 H 0.02 0.60 0.40 -0.55 8.43 8.90 1opaA1 GLY 67 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 1opaA1 GLY 67 HA3 0.07 0.08 0.45 -0.51 4.01 4.10 1opaA1 VAL 68 H 0.11 0.47 -0.21 -0.55 8.24 8.06 1opaA1 VAL 68 HA 0.07 0.10 0.93 -0.75 4.13 4.48 1opaA1 VAL 68 HB 0.11 -0.00 0.14 -0.04 2.12 2.32 1opaA1 VAL 68 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 1opaA1 VAL 68 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 1opaA1 GLU 69 H 0.06 0.10 0.14 -0.55 8.60 8.36 1opaA1 GLU 69 HA 0.02 0.17 0.55 -0.75 4.29 4.28 1opaA1 GLU 69 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1opaA1 GLU 69 HB3 0.02 -0.04 0.10 -0.04 1.99 2.04 1opaA1 GLU 69 HG2 -0.05 0.06 -0.13 -0.04 2.34 2.17 1opaA1 GLU 69 HG3 -0.09 -0.00 -0.11 -0.04 2.34 2.09 1opaA1 PHE 70 H -0.22 0.67 0.47 -0.55 8.34 8.70 1opaA1 PHE 70 HA 0.02 0.10 0.73 -0.75 4.62 4.72 1opaA1 PHE 70 HB2 0.06 -0.01 0.17 -0.04 3.15 3.33 1opaA1 PHE 70 HB3 0.05 0.09 -0.11 -0.04 3.06 3.04 1opaA1 PHE 70 HD2 0.05 0.20 -0.08 -0.04 7.28 7.41 1opaA1 PHE 70 HE2 -0.01 -0.06 -0.09 -0.04 7.38 7.19 1opaA1 PHE 70 HZ -0.00 -0.04 -0.12 -0.04 7.32 7.11 1opaA1 ASP 71 H 0.20 0.16 0.22 -0.55 8.40 8.43 1opaA1 ASP 71 HA -0.09 0.22 1.03 -0.75 4.63 5.04 1opaA1 ASP 71 HB2 0.20 -0.02 0.12 -0.04 2.71 2.97 1opaA1 ASP 71 HB3 -0.07 0.04 0.04 -0.04 2.70 2.66 1opaA1 GLU 72 H -0.14 0.68 0.41 -0.55 8.60 9.01 1opaA1 GLU 72 HA 0.27 0.13 0.79 -0.75 4.29 4.73 1opaA1 GLU 72 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.92 1opaA1 GLU 72 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.92 1opaA1 GLU 72 HG2 0.20 -0.04 -0.26 -0.04 2.34 2.20 1opaA1 GLU 72 HG3 0.32 0.05 -0.02 -0.04 2.34 2.64 1opaA1 HIS 73 H 0.32 0.28 0.14 -0.55 8.41 8.61 1opaA1 HIS 73 HA 0.05 0.22 0.78 -0.75 4.63 4.94 1opaA1 HIS 73 HB2 0.06 -0.01 0.22 -0.04 3.26 3.49 1opaA1 HIS 73 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 1opaA1 HIS 73 HD2 0.08 0.02 -0.13 -0.04 6.97 6.89 1opaA1 HIS 73 HE1 0.03 0.00 -0.05 -0.04 7.75 7.68 1opaA1 THR 74 H 0.08 0.75 0.08 -0.55 8.28 8.65 1opaA1 THR 74 HA 0.27 0.21 0.51 -0.75 4.39 4.62 1opaA1 THR 74 HB 0.09 -0.06 0.14 -0.04 4.32 4.45 1opaA1 THR 74 HG23 0.10 0.04 -0.14 -0.04 1.22 1.18 1opaA1 LYS 75 H 0.18 0.58 -0.24 -0.55 8.42 8.38 1opaA1 LYS 75 HA 0.09 -0.00 0.37 -0.75 4.32 4.03 1opaA1 LYS 75 HB2 0.07 0.03 0.05 -0.04 1.87 1.97 1opaA1 LYS 75 HB3 0.09 -0.00 0.05 -0.04 1.79 1.89 1opaA1 LYS 75 HG2 0.12 0.11 0.23 -0.04 1.46 1.89 1opaA1 LYS 75 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 1opaA1 LYS 75 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1opaA1 LYS 75 HD3 0.06 -0.00 0.09 -0.04 1.68 1.78 1opaA1 LYS 75 HE2 -0.01 0.02 0.11 -0.04 2.99 3.07 1opaA1 LYS 75 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.97 1opaA1 GLY 76 H 0.07 0.15 0.12 -0.55 8.43 8.23 1opaA1 GLY 76 HA2 0.06 0.01 0.35 -0.51 4.01 3.93 1opaA1 GLY 76 HA3 0.11 0.14 0.43 -0.51 4.01 4.17 1opaA1 LEU 77 H 0.11 0.28 -0.56 -0.55 8.37 7.65 1opaA1 LEU 77 HA 0.07 0.16 0.63 -0.75 4.35 4.46 1opaA1 LEU 77 HB2 0.03 0.06 -0.11 -0.04 1.64 1.57 1opaA1 LEU 77 HB3 0.03 -0.14 0.17 -0.04 1.64 1.66 1opaA1 LEU 77 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 1opaA1 LEU 77 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 1opaA1 LEU 77 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 1opaA1 ASP 78 H 0.01 0.09 0.12 -0.55 8.40 8.07 1opaA1 ASP 78 HA 0.00 0.19 0.60 -0.75 4.63 4.66 1opaA1 ASP 78 HB2 -0.03 0.11 0.09 -0.04 2.71 2.85 1opaA1 ASP 78 HB3 -0.05 0.05 0.04 -0.04 2.70 2.69 1opaA1 GLY 79 H 0.05 0.51 -0.09 -0.55 8.43 8.36 1opaA1 GLY 79 HA2 0.07 -0.09 -0.20 -0.51 4.01 3.28 1opaA1 GLY 79 HA3 0.04 0.06 0.17 -0.51 4.01 3.78 1opaA1 ARG 80 H 0.02 -0.01 -0.15 -0.55 8.46 7.78 1opaA1 ARG 80 HA 0.00 0.21 0.79 -0.75 4.34 4.59 1opaA1 ARG 80 HB2 -0.01 -0.07 -0.05 -0.04 1.90 1.73 1opaA1 ARG 80 HB3 -0.02 0.05 0.02 -0.04 1.80 1.81 1opaA1 ARG 80 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1opaA1 ARG 80 HG3 -0.01 0.10 -0.21 -0.04 1.67 1.51 1opaA1 ARG 80 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1opaA1 ARG 80 HD3 -0.02 -0.09 0.02 -0.04 3.22 3.08 1opaA1 ASN 81 H -0.04 0.19 0.19 -0.55 8.53 8.32 1opaA1 ASN 81 HA -0.19 0.25 0.98 -0.75 4.76 5.05 1opaA1 ASN 81 HB2 -0.07 -0.04 0.18 -0.04 2.88 2.91 1opaA1 ASN 81 HB3 -0.16 0.04 0.05 -0.04 2.79 2.67 1opaA1 ASN 81 HD21 0.05 0.02 -0.02 -0.04 7.03 7.04 1opaA1 ASN 81 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1opaA1 VAL 82 H -0.16 0.62 0.36 -0.55 8.24 8.52 1opaA1 VAL 82 HA -0.09 0.24 0.77 -0.75 4.13 4.30 1opaA1 VAL 82 HB -0.10 0.03 -0.21 -0.04 2.12 1.79 1opaA1 VAL 82 HG13 -0.05 -0.04 -0.35 -0.04 0.97 0.49 1opaA1 VAL 82 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.66 1opaA1 LYS 83 H -0.12 0.56 0.30 -0.55 8.42 8.60 1opaA1 LYS 83 HA -0.18 0.20 1.09 -0.75 4.32 4.68 1opaA1 LYS 83 HB2 -0.10 -0.05 0.21 -0.04 1.87 1.88 1opaA1 LYS 83 HB3 -0.11 0.02 0.02 -0.04 1.79 1.67 1opaA1 LYS 83 HG2 -0.08 0.02 -0.03 -0.04 1.46 1.34 1opaA1 LYS 83 HG3 -0.08 -0.01 -0.03 -0.04 1.46 1.30 1opaA1 LYS 83 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1opaA1 LYS 83 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1opaA1 LYS 83 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1opaA1 LYS 83 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1opaA1 THR 84 H -0.49 0.79 0.42 -0.55 8.28 8.46 1opaA1 THR 84 HA -0.35 0.37 1.12 -0.75 4.39 4.77 1opaA1 THR 84 HB -1.59 0.01 0.06 -0.04 4.32 2.75 1opaA1 THR 84 HG23 -0.41 -0.00 -0.17 -0.04 1.22 0.60 1opaA1 LEU 85 H -0.32 0.59 0.40 -0.55 8.37 8.49 1opaA1 LEU 85 HA -0.13 0.16 0.71 -0.75 4.35 4.33 1opaA1 LEU 85 HB2 -0.13 0.01 -0.10 -0.04 1.64 1.38 1opaA1 LEU 85 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.52 1opaA1 LEU 85 HG -0.11 0.00 -0.30 -0.04 1.64 1.19 1opaA1 LEU 85 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.69 1opaA1 LEU 85 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 1opaA1 VAL 86 H -0.13 0.24 0.15 -0.55 8.24 7.95 1opaA1 VAL 86 HA -0.49 0.42 1.07 -0.75 4.13 4.37 1opaA1 VAL 86 HB -0.34 -0.03 0.05 -0.04 2.12 1.75 1opaA1 VAL 86 HG13 -0.59 0.01 -0.20 -0.04 0.97 0.15 1opaA1 VAL 86 HG23 -0.97 -0.01 -0.21 -0.04 0.95 -0.27 1opaA1 THR 87 H -0.29 0.68 0.36 -0.55 8.28 8.47 1opaA1 THR 87 HA -0.14 0.08 0.78 -0.75 4.39 4.36 1opaA1 THR 87 HB 0.00 0.05 0.11 -0.04 4.32 4.45 1opaA1 THR 87 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.92 1opaA1 TRP 88 H 0.19 0.16 0.17 -0.55 7.97 7.94 1opaA1 TRP 88 HA 0.04 0.26 0.93 -0.75 4.62 5.09 1opaA1 TRP 88 HB2 0.04 -0.08 0.13 -0.04 3.23 3.28 1opaA1 TRP 88 HB3 0.05 0.28 -0.09 -0.04 3.23 3.43 1opaA1 TRP 88 HD1 0.09 -0.04 -0.00 -0.04 7.22 7.23 1opaA1 TRP 88 HE1 0.20 -0.01 -0.06 -0.04 10.20 10.30 1opaA1 TRP 88 HE3 0.10 0.10 -0.60 -0.04 7.59 7.16 1opaA1 TRP 88 HZ2 0.40 0.04 -0.03 -0.04 7.44 7.80 1opaA1 TRP 88 HZ3 0.18 0.16 -0.24 -0.04 7.13 7.19 1opaA1 TRP 88 HH2 0.30 0.13 0.01 -0.04 7.19 7.59 1opaA1 GLU 89 H 0.27 0.81 0.11 -0.55 8.60 9.25 1opaA1 GLU 89 HA 0.09 0.08 0.71 -0.75 4.29 4.41 1opaA1 GLU 89 HB2 0.04 -0.01 -0.08 -0.04 2.09 2.00 1opaA1 GLU 89 HB3 0.05 -0.02 0.17 -0.04 1.99 2.15 1opaA1 GLU 89 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.24 1opaA1 GLU 89 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1opaA1 GLY 90 H 0.08 0.18 -0.03 -0.55 8.43 8.12 1opaA1 GLY 90 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1opaA1 GLY 90 HA3 0.02 -0.01 0.52 -0.51 4.01 4.03 1opaA1 ASN 91 H 0.04 0.08 0.19 -0.55 8.53 8.29 1opaA1 ASN 91 HA -0.02 0.33 0.72 -0.75 4.76 5.04 1opaA1 ASN 91 HB2 0.04 -0.06 0.09 -0.04 2.88 2.92 1opaA1 ASN 91 HB3 0.09 -0.05 0.12 -0.04 2.79 2.91 1opaA1 ASN 91 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.92 1opaA1 ASN 91 HD22 -0.01 -0.06 -0.00 -0.04 7.74 7.63 1opaA1 THR 92 H 0.22 0.53 -0.19 -0.55 8.28 8.30 1opaA1 THR 92 HA 0.38 0.18 0.79 -0.75 4.39 4.98 1opaA1 THR 92 HB 0.07 0.01 0.09 -0.04 4.32 4.45 1opaA1 THR 92 HG23 0.14 0.01 -0.18 -0.04 1.22 1.14 1opaA1 LEU 93 H 0.29 0.68 0.34 -0.55 8.37 9.13 1opaA1 LEU 93 HA -0.41 0.16 0.70 -0.75 4.35 4.05 1opaA1 LEU 93 HB2 -0.28 0.03 0.09 -0.04 1.64 1.44 1opaA1 LEU 93 HB3 0.10 -0.06 0.19 -0.04 1.64 1.82 1opaA1 LEU 93 HG -0.34 -0.01 -0.15 -0.04 1.64 1.09 1opaA1 LEU 93 HD13 -1.42 0.02 -0.13 -0.04 0.93 -0.64 1opaA1 LEU 93 HD23 -0.27 -0.01 -0.12 -0.04 0.89 0.45 1opaA1 VAL 94 H -0.24 0.75 0.38 -0.55 8.24 8.58 1opaA1 VAL 94 HA -0.15 0.21 1.03 -0.75 4.13 4.46 1opaA1 VAL 94 HB -0.13 -0.04 0.04 -0.04 2.12 1.95 1opaA1 VAL 94 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 1opaA1 VAL 94 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 1opaA1 CYS 95 H -0.56 0.67 0.39 -0.55 8.50 8.45 1opaA1 CYS 95 HA -0.67 0.35 1.15 -0.75 4.58 4.65 1opaA1 CYS 95 HB2 -2.24 -0.02 -0.11 -0.04 2.97 0.55 1opaA1 CYS 95 HB3 -2.31 -0.03 0.12 -0.04 2.97 0.70 1opaA1 VAL 96 H -0.37 0.58 0.38 -0.55 8.24 8.27 1opaA1 VAL 96 HA -0.21 0.24 0.93 -0.75 4.13 4.34 1opaA1 VAL 96 HB -0.18 -0.03 0.14 -0.04 2.12 2.01 1opaA1 VAL 96 HG13 -0.11 0.00 -0.03 -0.04 0.97 0.79 1opaA1 VAL 96 HG23 -0.15 0.01 -0.17 -0.04 0.95 0.59 1opaA1 GLN 97 H -0.14 0.75 0.20 -0.55 8.47 8.73 1opaA1 GLN 97 HA -0.19 0.15 0.72 -0.75 4.36 4.28 1opaA1 GLN 97 HB2 -0.06 0.05 -0.06 -0.04 2.15 2.03 1opaA1 GLN 97 HB3 -0.08 -0.04 -0.10 -0.04 2.02 1.77 1opaA1 GLN 97 HG2 -0.14 -0.00 -0.16 -0.04 2.40 2.05 1opaA1 GLN 97 HG3 -0.20 -0.05 -0.42 -0.04 2.39 1.67 1opaA1 GLN 97 HE21 0.17 -0.00 -0.14 -0.04 6.97 6.96 1opaA1 GLN 97 HE22 0.09 -0.01 -0.15 -0.04 7.69 7.58 1opaA1 LYS 98 H -0.14 0.68 0.21 -0.55 8.42 8.63 1opaA1 LYS 98 HA -0.07 0.10 0.62 -0.75 4.32 4.21 1opaA1 LYS 98 HB2 -0.09 -0.02 0.21 -0.04 1.87 1.93 1opaA1 LYS 98 HB3 -0.06 0.02 0.05 -0.04 1.79 1.75 1opaA1 LYS 98 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.36 1opaA1 LYS 98 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.34 1opaA1 LYS 98 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.47 1opaA1 LYS 98 HD3 -0.13 -0.00 -0.09 -0.04 1.68 1.42 1opaA1 LYS 98 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.85 1opaA1 LYS 98 HE3 -0.09 -0.04 -0.03 -0.04 2.99 2.79 1opaA1 GLY 99 H -0.05 0.37 0.23 -0.55 8.43 8.44 1opaA1 GLY 99 HA2 -0.05 0.06 0.39 -0.51 4.01 3.90 1opaA1 GLY 99 HA3 -0.05 0.07 0.53 -0.51 4.01 4.05 1opaA1 GLU 100 H -0.03 0.17 0.17 -0.55 8.60 8.36 1opaA1 GLU 100 HA -0.03 0.08 0.40 -0.75 4.29 3.99 1opaA1 GLU 100 HB2 -0.02 0.01 0.13 -0.04 2.09 2.16 1opaA1 GLU 100 HB3 -0.03 -0.02 0.18 -0.04 1.99 2.08 1opaA1 GLU 100 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 1opaA1 GLU 100 HG3 -0.02 0.02 -0.20 -0.04 2.34 2.09 1opaA1 LYS 101 H -0.03 0.05 -0.14 -0.55 8.42 7.74 1opaA1 LYS 101 HA -0.02 0.10 0.61 -0.75 4.32 4.25 1opaA1 LYS 101 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 1opaA1 LYS 101 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.74 1opaA1 LYS 101 HG2 -0.04 -0.10 -0.03 -0.04 1.46 1.25 1opaA1 LYS 101 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.36 1opaA1 LYS 101 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1opaA1 LYS 101 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1opaA1 LYS 101 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.78 1opaA1 LYS 101 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 1opaA1 GLU 102 H -0.02 0.13 0.21 -0.55 8.60 8.38 1opaA1 GLU 102 HA -0.02 0.10 0.55 -0.75 4.29 4.17 1opaA1 GLU 102 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1opaA1 GLU 102 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 1opaA1 GLU 102 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1opaA1 GLU 102 HG3 -0.02 0.06 0.11 -0.04 2.34 2.45 1opaA1 ASN 103 H -0.02 0.14 0.16 -0.55 8.53 8.27 1opaA1 ASN 103 HA -0.01 0.04 0.28 -0.75 4.76 4.31 1opaA1 ASN 103 HB2 0.00 -0.05 -0.04 -0.04 2.88 2.75 1opaA1 ASN 103 HB3 0.01 0.07 0.04 -0.04 2.79 2.87 1opaA1 ASN 103 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.90 1opaA1 ASN 103 HD22 0.03 0.56 0.05 -0.04 7.74 8.34 1opaA1 ARG 104 H -0.02 0.15 -0.13 -0.55 8.46 7.92 1opaA1 ARG 104 HA 0.06 0.38 0.81 -0.75 4.34 4.84 1opaA1 ARG 104 HB2 -0.00 -0.04 -0.13 -0.04 1.90 1.69 1opaA1 ARG 104 HB3 -0.02 0.17 0.13 -0.04 1.80 2.04 1opaA1 ARG 104 HG2 0.04 -0.03 -0.19 -0.04 1.67 1.45 1opaA1 ARG 104 HG3 0.07 0.07 0.07 -0.04 1.67 1.84 1opaA1 ARG 104 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1opaA1 ARG 104 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 1opaA1 GLY 105 H 0.11 0.61 0.33 -0.55 8.43 8.93 1opaA1 GLY 105 HA2 -0.11 -0.06 0.27 -0.51 4.01 3.60 1opaA1 GLY 105 HA3 -0.13 0.27 0.53 -0.51 4.01 4.17 1opaA1 TRP 106 H -0.25 0.54 0.36 -0.55 7.97 8.07 1opaA1 TRP 106 HA -0.01 0.21 0.83 -0.75 4.62 4.90 1opaA1 TRP 106 HB2 -0.05 0.07 0.05 -0.04 3.23 3.25 1opaA1 TRP 106 HB3 -0.06 0.04 -0.04 -0.04 3.23 3.13 1opaA1 TRP 106 HD1 -0.03 0.02 -0.25 -0.04 7.22 6.92 1opaA1 TRP 106 HE1 -0.05 -0.01 -0.18 -0.04 10.20 9.92 1opaA1 TRP 106 HE3 -0.07 0.05 -0.54 -0.04 7.59 6.98 1opaA1 TRP 106 HZ2 -0.28 -0.00 -0.20 -0.04 7.44 6.92 1opaA1 TRP 106 HZ3 -0.18 0.02 -0.22 -0.04 7.13 6.71 1opaA1 TRP 106 HH2 -0.31 0.00 -0.20 -0.04 7.19 6.64 1opaA1 LYS 107 H 0.33 0.56 0.42 -0.55 8.42 9.17 1opaA1 LYS 107 HA 0.28 0.35 1.00 -0.75 4.32 5.19 1opaA1 LYS 107 HB2 0.40 -0.07 0.07 -0.04 1.87 2.23 1opaA1 LYS 107 HB3 0.32 0.02 -0.00 -0.04 1.79 2.09 1opaA1 LYS 107 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1opaA1 LYS 107 HG3 0.11 -0.05 -0.29 -0.04 1.46 1.18 1opaA1 LYS 107 HD2 0.08 -0.02 -0.08 -0.04 1.69 1.63 1opaA1 LYS 107 HD3 0.01 0.01 -0.08 -0.04 1.68 1.57 1opaA1 LYS 107 HE2 0.04 0.00 -0.13 -0.04 2.99 2.87 1opaA1 LYS 107 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1opaA1 GLN 108 H 0.40 0.62 0.32 -0.55 8.47 9.26 1opaA1 GLN 108 HA 0.04 0.38 1.04 -0.75 4.36 5.06 1opaA1 GLN 108 HB2 -0.06 -0.03 -0.16 -0.04 2.15 1.85 1opaA1 GLN 108 HB3 0.23 -0.03 0.06 -0.04 2.02 2.25 1opaA1 GLN 108 HG2 -0.04 -0.03 -0.24 -0.04 2.40 2.05 1opaA1 GLN 108 HG3 -0.26 0.09 -0.07 -0.04 2.39 2.12 1opaA1 GLN 108 HE21 -0.17 -0.02 -0.16 -0.04 6.97 6.59 1opaA1 GLN 108 HE22 -0.03 -0.00 -0.15 -0.04 7.69 7.47 1opaA1 TRP 109 H -0.21 0.54 0.37 -0.55 7.97 8.13 1opaA1 TRP 109 HA 0.16 0.18 0.78 -0.75 4.62 4.98 1opaA1 TRP 109 HB2 0.11 0.10 0.04 -0.04 3.23 3.44 1opaA1 TRP 109 HB3 0.12 -0.03 -0.12 -0.04 3.23 3.16 1opaA1 TRP 109 HD1 0.00 0.09 -0.36 -0.04 7.22 6.91 1opaA1 TRP 109 HE1 -0.41 -0.01 -0.11 -0.04 10.20 9.63 1opaA1 TRP 109 HE3 0.09 -0.10 -0.41 -0.04 7.59 7.13 1opaA1 TRP 109 HZ2 -0.14 -0.00 -0.09 -0.04 7.44 7.16 1opaA1 TRP 109 HZ3 0.07 0.01 -0.19 -0.04 7.13 6.97 1opaA1 TRP 109 HH2 0.03 -0.00 -0.12 -0.04 7.19 7.06 1opaA1 VAL 110 H 0.30 0.23 0.16 -0.55 8.24 8.39 1opaA1 VAL 110 HA 0.01 0.25 0.98 -0.75 4.13 4.62 1opaA1 VAL 110 HB 0.19 -0.02 0.07 -0.04 2.12 2.32 1opaA1 VAL 110 HG13 0.27 0.00 -0.17 -0.04 0.97 1.03 1opaA1 VAL 110 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.63 1opaA1 GLU 111 H 0.25 0.79 0.14 -0.55 8.60 9.24 1opaA1 GLU 111 HA 0.21 0.06 0.70 -0.75 4.29 4.51 1opaA1 GLU 111 HB2 0.35 0.02 -0.23 -0.04 2.09 2.19 1opaA1 GLU 111 HB3 0.36 -0.01 0.10 -0.04 1.99 2.40 1opaA1 GLU 111 HG2 0.08 -0.02 -0.03 -0.04 2.34 2.33 1opaA1 GLU 111 HG3 0.15 -0.02 -0.04 -0.04 2.34 2.38 1opaA1 GLY 112 H 0.15 0.17 0.08 -0.55 8.43 8.29 1opaA1 GLY 112 HA2 0.12 0.05 0.37 -0.51 4.01 4.04 1opaA1 GLY 112 HA3 0.14 0.02 0.49 -0.51 4.01 4.15 1opaA1 ASP 113 H 0.14 0.15 0.26 -0.55 8.40 8.40 1opaA1 ASP 113 HA 0.20 0.21 0.77 -0.75 4.63 5.05 1opaA1 ASP 113 HB2 0.05 0.02 0.25 -0.04 2.71 2.99 1opaA1 ASP 113 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 1opaA1 LYS 114 H 0.24 0.42 -0.13 -0.55 8.42 8.39 1opaA1 LYS 114 HA 0.28 0.25 1.14 -0.75 4.32 5.23 1opaA1 LYS 114 HB2 0.11 0.04 0.12 -0.04 1.87 2.10 1opaA1 LYS 114 HB3 -0.34 0.03 0.06 -0.04 1.79 1.50 1opaA1 LYS 114 HG2 0.06 0.07 -0.02 -0.04 1.46 1.53 1opaA1 LYS 114 HG3 0.10 -0.15 -0.13 -0.04 1.46 1.25 1opaA1 LYS 114 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.70 1opaA1 LYS 114 HD3 -0.10 0.00 -0.06 -0.04 1.68 1.48 1opaA1 LYS 114 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1opaA1 LYS 114 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1opaA1 LEU 115 H -0.17 0.51 0.27 -0.55 8.37 8.43 1opaA1 LEU 115 HA -0.46 0.23 0.90 -0.75 4.35 4.26 1opaA1 LEU 115 HB2 -2.23 0.02 -0.13 -0.04 1.64 -0.74 1opaA1 LEU 115 HB3 -0.82 -0.09 0.01 -0.04 1.64 0.69 1opaA1 LEU 115 HG -0.69 0.05 -0.16 -0.04 1.64 0.80 1opaA1 LEU 115 HD13 -1.40 -0.00 -0.19 -0.04 0.93 -0.70 1opaA1 LEU 115 HD23 -0.62 -0.01 -0.46 -0.04 0.89 -0.25 1opaA1 TYR 116 H -0.48 0.70 0.38 -0.55 8.29 8.34 1opaA1 TYR 116 HA -0.39 0.23 1.01 -0.75 4.56 4.66 1opaA1 TYR 116 HB2 -2.43 -0.02 0.13 -0.04 3.06 0.70 1opaA1 TYR 116 HB3 -1.10 0.01 0.03 -0.04 2.98 1.88 1opaA1 TYR 116 HD2 -0.34 0.07 -0.08 -0.04 7.15 6.76 1opaA1 TYR 116 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 1opaA1 LEU 117 H -0.21 0.66 0.35 -0.55 8.37 8.63 1opaA1 LEU 117 HA -0.16 0.31 0.97 -0.75 4.35 4.72 1opaA1 LEU 117 HB2 -0.28 0.01 -0.15 -0.04 1.64 1.18 1opaA1 LEU 117 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.51 1opaA1 LEU 117 HG -0.16 -0.03 -0.32 -0.04 1.64 1.09 1opaA1 LEU 117 HD13 -0.33 0.03 -0.13 -0.04 0.93 0.47 1opaA1 LEU 117 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.36 1opaA1 GLU 118 H 0.12 0.69 0.38 -0.55 8.60 9.25 1opaA1 GLU 118 HA 0.04 0.30 1.15 -0.75 4.29 5.03 1opaA1 GLU 118 HB2 0.28 -0.06 0.21 -0.04 2.09 2.47 1opaA1 GLU 118 HB3 0.15 0.04 -0.02 -0.04 1.99 2.12 1opaA1 GLU 118 HG2 0.18 0.02 -0.00 -0.04 2.34 2.50 1opaA1 GLU 118 HG3 0.44 -0.03 -0.11 -0.04 2.34 2.59 1opaA1 LEU 119 H -0.05 0.61 0.36 -0.55 8.37 8.74 1opaA1 LEU 119 HA 0.06 0.19 0.98 -0.75 4.35 4.83 1opaA1 LEU 119 HB2 -0.60 -0.09 0.08 -0.04 1.64 0.99 1opaA1 LEU 119 HB3 -0.77 0.06 0.02 -0.04 1.64 0.91 1opaA1 LEU 119 HG -0.18 -0.05 -0.27 -0.04 1.64 1.10 1opaA1 LEU 119 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 1opaA1 LEU 119 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1opaA1 THR 120 H 0.15 0.64 0.37 -0.55 8.28 8.89 1opaA1 THR 120 HA 0.15 0.31 1.04 -0.75 4.39 5.14 1opaA1 THR 120 HB 0.08 0.13 0.02 -0.04 4.32 4.51 1opaA1 THR 120 HG23 0.08 -0.04 -0.28 -0.04 1.22 0.94 1opaA1 CYS 121 H 0.15 0.55 0.08 -0.55 8.50 8.73 1opaA1 CYS 121 HA 0.06 0.10 0.24 -0.75 4.58 4.23 1opaA1 CYS 121 HB2 0.03 0.04 -0.04 -0.04 2.97 2.96 1opaA1 CYS 121 HB3 -0.03 -0.07 0.04 -0.04 2.97 2.87 1opaA1 GLY 122 H 0.02 0.63 0.12 -0.55 8.43 8.66 1opaA1 GLY 122 HA2 0.01 0.01 0.28 -0.51 4.01 3.79 1opaA1 GLY 122 HA3 0.00 -0.05 0.39 -0.51 4.01 3.85 1opaA1 ASP 123 H 0.01 0.10 0.22 -0.55 8.40 8.18 1opaA1 ASP 123 HA 0.02 0.19 0.77 -0.75 4.63 4.86 1opaA1 ASP 123 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1opaA1 ASP 123 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1opaA1 GLN 124 H 0.05 0.51 0.02 -0.55 8.47 8.49 1opaA1 GLN 124 HA 0.06 0.10 0.85 -0.75 4.36 4.61 1opaA1 GLN 124 HB2 0.09 0.12 0.05 -0.04 2.15 2.37 1opaA1 GLN 124 HB3 0.11 -0.07 -0.23 -0.04 2.02 1.79 1opaA1 GLN 124 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.29 1opaA1 GLN 124 HG3 0.02 0.19 -0.12 -0.04 2.39 2.43 1opaA1 GLN 124 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 1opaA1 GLN 124 HE22 0.02 -0.06 -0.18 -0.04 7.69 7.42 1opaA1 VAL 125 H 0.07 0.21 0.18 -0.55 8.24 8.15 1opaA1 VAL 125 HA 0.08 0.36 0.94 -0.75 4.13 4.76 1opaA1 VAL 125 HB 0.06 -0.07 0.03 -0.04 2.12 2.10 1opaA1 VAL 125 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 1opaA1 VAL 125 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 1opaA1 CYS 126 H 0.00 0.67 0.33 -0.55 8.50 8.96 1opaA1 CYS 126 HA 0.06 0.23 0.85 -0.75 4.58 4.97 1opaA1 CYS 126 HB2 0.11 0.03 -0.14 -0.04 2.97 2.93 1opaA1 CYS 126 HB3 -0.16 -0.04 0.09 -0.04 2.97 2.81 1opaA1 ARG 127 H 0.02 0.35 0.25 -0.55 8.46 8.52 1opaA1 ARG 127 HA 0.00 0.34 1.15 -0.75 4.34 5.08 1opaA1 ARG 127 HB2 0.03 -0.10 0.11 -0.04 1.90 1.90 1opaA1 ARG 127 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 1opaA1 ARG 127 HG2 0.09 0.06 -0.07 -0.04 1.67 1.71 1opaA1 ARG 127 HG3 0.06 -0.06 -0.37 -0.04 1.67 1.26 1opaA1 ARG 127 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 1opaA1 ARG 127 HD3 0.11 0.01 -0.06 -0.04 3.22 3.23 1opaA1 GLN 128 H -0.07 0.77 0.40 -0.55 8.47 9.03 1opaA1 GLN 128 HA -0.17 0.17 0.87 -0.75 4.36 4.47 1opaA1 GLN 128 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 1opaA1 GLN 128 HB3 -0.28 0.08 0.10 -0.04 2.02 1.88 1opaA1 GLN 128 HG2 -0.16 -0.02 -0.10 -0.04 2.40 2.07 1opaA1 GLN 128 HG3 -0.09 -0.04 -0.35 -0.04 2.39 1.86 1opaA1 GLN 128 HE21 -0.53 0.02 -0.11 -0.04 6.97 6.32 1opaA1 GLN 128 HE22 -0.30 -0.07 -0.13 -0.04 7.69 7.14 1opaA1 VAL 129 H -0.33 0.44 0.34 -0.55 8.24 8.13 1opaA1 VAL 129 HA -0.38 0.30 1.00 -0.75 4.13 4.30 1opaA1 VAL 129 HB -0.22 -0.09 0.07 -0.04 2.12 1.84 1opaA1 VAL 129 HG13 -0.48 0.02 -0.08 -0.04 0.97 0.39 1opaA1 VAL 129 HG23 -0.13 -0.01 -0.18 -0.04 0.95 0.60 1opaA1 PHE 130 H -0.10 0.63 0.38 -0.55 8.34 8.69 1opaA1 PHE 130 HA -0.05 0.20 0.86 -0.75 4.62 4.88 1opaA1 PHE 130 HB2 -0.10 -0.04 -0.06 -0.04 3.15 2.91 1opaA1 PHE 130 HB3 0.17 -0.04 -0.29 -0.04 3.06 2.86 1opaA1 PHE 130 HD2 -0.13 0.09 -0.43 -0.04 7.28 6.78 1opaA1 PHE 130 HE2 -0.16 -0.02 -0.26 -0.04 7.38 6.90 1opaA1 PHE 130 HZ -0.18 0.00 -0.16 -0.04 7.32 6.94 1opaA1 LYS 131 H 0.18 0.68 0.33 -0.55 8.42 9.06 1opaA1 LYS 131 HA 0.20 0.20 1.00 -0.75 4.32 4.96 1opaA1 LYS 131 HB2 0.03 -0.05 0.04 -0.04 1.87 1.85 1opaA1 LYS 131 HB3 0.04 -0.01 0.11 -0.04 1.79 1.89 1opaA1 LYS 131 HG2 0.03 0.22 0.07 -0.04 1.46 1.74 1opaA1 LYS 131 HG3 0.05 -0.05 0.09 -0.04 1.46 1.52 1opaA1 LYS 131 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 1opaA1 LYS 131 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.64 1opaA1 LYS 131 HE2 0.02 -0.06 0.04 -0.04 2.99 2.94 1opaA1 LYS 131 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1opaA1 LYS 132 H 0.09 0.58 0.37 -0.55 8.42 8.90 1opaA1 LYS 132 HA -0.70 0.14 0.70 -0.75 4.32 3.70 1opaA1 LYS 132 HB2 -0.69 0.07 0.15 -0.04 1.87 1.36 1opaA1 LYS 132 HB3 -0.28 -0.02 0.18 -0.04 1.79 1.63 1opaA1 LYS 132 HG2 -0.51 -0.09 0.05 -0.04 1.46 0.87 1opaA1 LYS 132 HG3 -1.41 -0.01 0.08 -0.04 1.46 0.09 1opaA1 LYS 132 HD2 -0.38 0.03 0.02 -0.04 1.69 1.32 1opaA1 LYS 132 HD3 -0.23 -0.03 0.03 -0.04 1.68 1.40 1opaA1 LYS 132 HE2 -0.32 0.28 0.10 -0.04 2.99 3.01 1opaA1 LYS 132 HE3 -0.10 -0.03 0.01 -0.04 2.99 2.84 1opaA1 LYS 133 H -0.33 0.65 0.35 -0.55 8.42 8.54 1opaA1 LYS 133 HA -0.09 0.15 0.47 -0.75 4.32 4.10 1opaA1 LYS 133 HB2 -0.07 0.02 -0.02 -0.04 1.87 1.76 1opaA1 LYS 133 HB3 -0.13 -0.02 0.09 -0.04 1.79 1.69 1opaA1 LYS 133 HG2 -0.07 -0.01 0.06 -0.04 1.46 1.40 1opaA1 LYS 133 HG3 -0.05 0.02 0.03 -0.04 1.46 1.43 1opaA1 LYS 133 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 1opaA1 LYS 133 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.56 1opaA1 LYS 133 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1opaA1 LYS 133 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.94