============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 13 0.840 -4.686 2.246 -16.585 -99.200 -91.000 PHE 23 1.000 4.941 0.749 -4.068 -99.200 -91.000 TYR 28 0.840 9.827 -3.984 -2.589 -99.200 -91.000 PHE 31 1.000 -2.659 -8.689 -8.982 -99.200 -91.000 TYR 84 0.840 1.038 16.116 4.368 -99.200 -91.000 HIS 101 0.900 -1.534 9.114 7.345 -99.200 -91.000 PHE 102 1.000 3.443 7.128 1.333 -99.200 -91.000 PHE 106 1.000 1.822 8.628 -4.677 -99.200 -91.000 TYR 118 0.840 5.802 2.121 7.409 -99.200 -91.000 HIS 127 0.900 25.790 -1.112 -7.827 -99.200 -91.000 HIS 128 0.900 29.324 -7.453 -3.272 -99.200 -91.000 HIS 129 0.900 22.821 -8.624 -7.178 -99.200 -91.000 HIS 130 0.900 28.789 -15.138 -10.264 -99.200 -91.000 HIS 131 0.900 30.566 -7.648 -9.720 -99.200 -91.000 HIS 132 0.900 31.369 -10.622 -16.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvkA9 MET 1 HA -0.00 -0.03 0.12 -0.75 4.52 3.86 2jvkA9 MET 1 HB2 -0.00 0.05 0.03 -0.04 2.15 2.19 2jvkA9 MET 1 HB3 0.00 -0.02 0.13 -0.04 2.03 2.10 2jvkA9 MET 1 HG2 -0.00 -0.04 0.04 -0.04 2.63 2.59 2jvkA9 MET 1 HG3 -0.01 0.02 0.05 -0.04 2.56 2.58 2jvkA9 MET 1 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 2jvkA9 MET 2 H -0.01 0.23 0.07 -0.55 8.47 8.22 2jvkA9 MET 2 HA -0.01 0.01 0.29 -0.75 4.52 4.05 2jvkA9 MET 2 HB2 0.00 0.19 -0.08 -0.04 2.15 2.22 2jvkA9 MET 2 HB3 0.00 -0.02 0.27 -0.04 2.03 2.24 2jvkA9 MET 2 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 2jvkA9 MET 2 HG3 0.00 -0.03 -0.06 -0.04 2.56 2.43 2jvkA9 MET 2 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2jvkA9 ASN 3 H -0.01 0.18 -0.35 -0.55 8.53 7.80 2jvkA9 ASN 3 HA 0.00 0.17 0.60 -0.75 4.76 4.78 2jvkA9 ASN 3 HB2 0.00 0.04 -0.10 -0.04 2.88 2.78 2jvkA9 ASN 3 HB3 -0.01 0.11 0.12 -0.04 2.79 2.97 2jvkA9 ASN 3 HD21 -0.02 0.15 0.15 -0.04 7.03 7.28 2jvkA9 ASN 3 HD22 -0.01 -0.20 -0.17 -0.04 7.74 7.31 2jvkA9 GLU 4 H -0.03 0.35 -0.45 -0.55 8.60 7.92 2jvkA9 GLU 4 HA -0.07 0.13 0.79 -0.75 4.29 4.39 2jvkA9 GLU 4 HB2 -0.19 -0.04 0.08 -0.04 2.09 1.89 2jvkA9 GLU 4 HB3 -0.12 0.06 0.00 -0.04 1.99 1.90 2jvkA9 GLU 4 HG2 -0.04 0.10 0.00 -0.04 2.34 2.36 2jvkA9 GLU 4 HG3 -0.08 0.00 0.01 -0.04 2.34 2.23 2jvkA9 LYS 5 H -0.04 0.28 0.02 -0.55 8.42 8.12 2jvkA9 LYS 5 HA 0.01 0.29 0.73 -0.75 4.32 4.60 2jvkA9 LYS 5 HB2 0.01 0.17 -0.16 -0.04 1.87 1.85 2jvkA9 LYS 5 HB3 0.01 -0.16 -0.11 -0.04 1.79 1.49 2jvkA9 LYS 5 HG2 0.13 0.02 -0.30 -0.04 1.46 1.27 2jvkA9 LYS 5 HG3 0.11 0.04 -0.21 -0.04 1.46 1.36 2jvkA9 LYS 5 HD2 0.09 -0.11 -0.33 -0.04 1.69 1.29 2jvkA9 LYS 5 HD3 0.43 0.01 -0.32 -0.04 1.68 1.75 2jvkA9 LYS 5 HE2 -0.02 0.12 -0.26 -0.04 2.99 2.79 2jvkA9 LYS 5 HE3 -0.17 -0.08 -0.20 -0.04 2.99 2.50 2jvkA9 ILE 6 H 0.07 0.69 0.39 -0.55 8.25 8.85 2jvkA9 ILE 6 HA -0.03 0.38 1.08 -0.75 4.18 4.86 2jvkA9 ILE 6 HB 0.11 -0.01 0.12 -0.04 1.89 2.07 2jvkA9 ILE 6 HG12 -0.20 0.05 -0.14 -0.04 1.49 1.15 2jvkA9 ILE 6 HG13 -0.14 0.05 -0.34 -0.04 1.21 0.75 2jvkA9 ILE 6 HG23 -0.07 -0.05 -0.20 -0.04 0.93 0.56 2jvkA9 ILE 6 HD13 -0.47 -0.01 -0.09 -0.04 0.88 0.27 2jvkA9 LEU 7 H 0.02 0.80 0.43 -0.55 8.37 9.07 2jvkA9 LEU 7 HA 0.13 0.07 0.73 -0.75 4.35 4.53 2jvkA9 LEU 7 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 2jvkA9 LEU 7 HB3 0.04 -0.15 -0.12 -0.04 1.64 1.37 2jvkA9 LEU 7 HG 0.01 0.12 -0.17 -0.04 1.64 1.56 2jvkA9 LEU 7 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.66 2jvkA9 LEU 7 HD23 0.08 -0.05 -0.16 -0.04 0.89 0.72 2jvkA9 ILE 8 H 0.10 0.34 0.05 -0.55 8.25 8.19 2jvkA9 ILE 8 HA 0.04 0.21 1.04 -0.75 4.18 4.72 2jvkA9 ILE 8 HB 0.03 0.13 0.32 -0.04 1.89 2.33 2jvkA9 ILE 8 HG12 0.13 -0.03 -0.11 -0.04 1.49 1.44 2jvkA9 ILE 8 HG13 0.15 -0.03 -0.79 -0.04 1.21 0.50 2jvkA9 ILE 8 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.70 2jvkA9 ILE 8 HD13 0.07 0.03 -0.13 -0.04 0.88 0.81 2jvkA9 VAL 9 H 0.03 0.66 0.25 -0.55 8.24 8.63 2jvkA9 VAL 9 HA 0.04 -0.02 0.82 -0.75 4.13 4.22 2jvkA9 VAL 9 HB 0.03 -0.22 0.32 -0.04 2.12 2.22 2jvkA9 VAL 9 HG13 0.03 -0.06 -0.36 -0.04 0.97 0.54 2jvkA9 VAL 9 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 2jvkA9 ASP 10 H 0.04 0.81 0.30 -0.55 8.40 9.00 2jvkA9 ASP 10 HA 0.04 0.08 0.76 -0.75 4.63 4.76 2jvkA9 ASP 10 HB2 0.01 0.09 -0.04 -0.04 2.71 2.73 2jvkA9 ASP 10 HB3 0.03 -0.23 0.00 -0.04 2.70 2.47 2jvkA9 ASP 11 H 0.05 0.18 0.13 -0.55 8.40 8.22 2jvkA9 ASP 11 HA 0.06 0.16 0.68 -0.75 4.63 4.77 2jvkA9 ASP 11 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 2jvkA9 ASP 11 HB3 0.04 0.13 0.08 -0.04 2.70 2.90 2jvkA9 GLN 12 H 0.06 -0.03 -0.21 -0.55 8.47 7.74 2jvkA9 GLN 12 HA 0.06 0.19 0.33 -0.75 4.36 4.19 2jvkA9 GLN 12 HB2 0.05 -0.16 0.00 -0.04 2.15 2.00 2jvkA9 GLN 12 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2jvkA9 GLN 12 HG2 0.05 -0.13 0.13 -0.04 2.40 2.41 2jvkA9 GLN 12 HG3 0.05 0.04 0.06 -0.04 2.39 2.49 2jvkA9 GLN 12 HE21 0.04 -0.02 0.02 -0.04 6.97 6.97 2jvkA9 GLN 12 HE22 0.02 0.08 0.03 -0.04 7.69 7.78 2jvkA9 TYR 13 H 0.10 0.21 -0.76 -0.55 8.29 7.29 2jvkA9 TYR 13 HA 0.00 0.10 0.32 -0.75 4.56 4.23 2jvkA9 TYR 13 HB2 0.00 0.10 -0.09 -0.04 3.06 3.03 2jvkA9 TYR 13 HB3 0.00 0.21 0.15 -0.04 2.98 3.30 2jvkA9 TYR 13 HD2 -0.00 0.00 -0.02 -0.04 7.15 7.09 2jvkA9 TYR 13 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2jvkA9 GLY 14 H 0.10 0.76 -0.05 -0.55 8.43 8.70 2jvkA9 GLY 14 HA2 -0.23 0.15 0.49 -0.51 4.01 3.91 2jvkA9 GLY 14 HA3 -0.02 0.14 0.31 -0.51 4.01 3.93 2jvkA9 ILE 15 H 0.01 0.11 -0.25 -0.55 8.25 7.57 2jvkA9 ILE 15 HA 0.04 0.14 0.34 -0.75 4.18 3.95 2jvkA9 ILE 15 HB 0.05 -0.12 -0.02 -0.04 1.89 1.75 2jvkA9 ILE 15 HG12 0.03 -0.06 0.03 -0.04 1.49 1.45 2jvkA9 ILE 15 HG13 0.06 0.01 0.02 -0.04 1.21 1.26 2jvkA9 ILE 15 HG23 0.22 0.03 -0.09 -0.04 0.93 1.05 2jvkA9 ILE 15 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 2jvkA9 ARG 16 H -0.04 0.03 -0.42 -0.55 8.46 7.48 2jvkA9 ARG 16 HA -0.07 0.05 0.30 -0.75 4.34 3.86 2jvkA9 ARG 16 HB2 -0.06 0.09 -0.04 -0.04 1.90 1.84 2jvkA9 ARG 16 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 2jvkA9 ARG 16 HG2 -0.01 -0.23 0.06 -0.04 1.67 1.45 2jvkA9 ARG 16 HG3 -0.16 0.48 0.09 -0.04 1.67 2.04 2jvkA9 ARG 16 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2jvkA9 ARG 16 HD3 0.04 0.03 0.16 -0.04 3.22 3.41 2jvkA9 ILE 17 H -0.20 0.33 -0.34 -0.55 8.25 7.48 2jvkA9 ILE 17 HA -0.17 0.05 0.47 -0.75 4.18 3.78 2jvkA9 ILE 17 HB -0.23 0.10 0.17 -0.04 1.89 1.89 2jvkA9 ILE 17 HG12 -0.59 0.31 0.13 -0.04 1.49 1.31 2jvkA9 ILE 17 HG13 -0.59 -0.02 0.00 -0.04 1.21 0.56 2jvkA9 ILE 17 HG23 -0.14 -0.00 -0.06 -0.04 0.93 0.68 2jvkA9 ILE 17 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.55 2jvkA9 LEU 18 H -0.11 0.58 -0.17 -0.55 8.37 8.12 2jvkA9 LEU 18 HA -0.10 0.03 0.36 -0.75 4.35 3.89 2jvkA9 LEU 18 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 2jvkA9 LEU 18 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 2jvkA9 LEU 18 HG -0.04 0.40 -0.05 -0.04 1.64 1.90 2jvkA9 LEU 18 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 2jvkA9 LEU 18 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 2jvkA9 LEU 19 H -0.21 0.50 -0.17 -0.55 8.37 7.95 2jvkA9 LEU 19 HA -0.82 0.04 0.48 -0.75 4.35 3.29 2jvkA9 LEU 19 HB2 -0.30 0.09 0.04 -0.04 1.64 1.43 2jvkA9 LEU 19 HB3 -1.04 0.01 -0.00 -0.04 1.64 0.56 2jvkA9 LEU 19 HG -0.26 0.17 -0.01 -0.04 1.64 1.51 2jvkA9 LEU 19 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 2jvkA9 LEU 19 HD23 -0.74 -0.02 -0.11 -0.04 0.89 -0.03 2jvkA9 ASN 20 H -0.19 0.49 -0.23 -0.55 8.53 8.06 2jvkA9 ASN 20 HA -0.01 0.01 0.35 -0.75 4.76 4.35 2jvkA9 ASN 20 HB2 -0.12 0.02 0.31 -0.04 2.88 3.04 2jvkA9 ASN 20 HB3 -0.09 0.01 -0.00 -0.04 2.79 2.67 2jvkA9 ASN 20 HD21 -0.08 0.49 -0.03 -0.04 7.03 7.37 2jvkA9 ASN 20 HD22 -0.03 -0.03 -0.33 -0.04 7.74 7.31 2jvkA9 GLU 21 H -0.12 0.83 -0.02 -0.55 8.60 8.74 2jvkA9 GLU 21 HA -0.05 0.07 0.29 -0.75 4.29 3.85 2jvkA9 GLU 21 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.00 2jvkA9 GLU 21 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 2jvkA9 GLU 21 HG2 -0.11 0.31 0.18 -0.04 2.34 2.68 2jvkA9 GLU 21 HG3 -0.09 0.01 -0.01 -0.04 2.34 2.21 2jvkA9 VAL 22 H -0.18 0.38 -0.32 -0.55 8.24 7.58 2jvkA9 VAL 22 HA -0.06 0.08 0.44 -0.75 4.13 3.83 2jvkA9 VAL 22 HB -0.29 0.12 0.15 -0.04 2.12 2.07 2jvkA9 VAL 22 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 2jvkA9 VAL 22 HG23 -0.08 -0.02 0.01 -0.04 0.95 0.82 2jvkA9 PHE 23 H -0.19 0.68 -0.10 -0.55 8.34 8.18 2jvkA9 PHE 23 HA -0.08 0.06 0.60 -0.75 4.62 4.45 2jvkA9 PHE 23 HB2 0.03 0.14 0.09 -0.04 3.15 3.37 2jvkA9 PHE 23 HB3 0.18 -0.01 -0.07 -0.04 3.06 3.12 2jvkA9 PHE 23 HD2 -0.02 -0.00 -0.12 -0.04 7.28 7.09 2jvkA9 PHE 23 HE2 -0.11 -0.07 -0.45 -0.04 7.38 6.71 2jvkA9 PHE 23 HZ -0.29 -0.06 -0.12 -0.04 7.32 6.81 2jvkA9 ASN 24 H 0.10 0.50 -0.28 -0.55 8.53 8.30 2jvkA9 ASN 24 HA 0.12 0.27 0.25 -0.75 4.76 4.64 2jvkA9 ASN 24 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 2jvkA9 ASN 24 HB3 0.03 -0.02 0.01 -0.04 2.79 2.76 2jvkA9 ASN 24 HD21 0.01 -0.14 0.07 -0.04 7.03 6.93 2jvkA9 ASN 24 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2jvkA9 LYS 25 H -0.01 0.25 -0.45 -0.55 8.42 7.66 2jvkA9 LYS 25 HA -0.02 0.04 0.40 -0.75 4.32 3.99 2jvkA9 LYS 25 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.83 2jvkA9 LYS 25 HB3 -0.03 0.20 0.24 -0.04 1.79 2.15 2jvkA9 LYS 25 HG2 -0.03 0.31 0.17 -0.04 1.46 1.87 2jvkA9 LYS 25 HG3 -0.04 0.02 -0.48 -0.04 1.46 0.91 2jvkA9 LYS 25 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 2jvkA9 LYS 25 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2jvkA9 LYS 25 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 2jvkA9 LYS 25 HE3 -0.04 -0.08 -0.02 -0.04 2.99 2.80 2jvkA9 GLU 26 H -0.09 0.33 -0.55 -0.55 8.60 7.74 2jvkA9 GLU 26 HA -0.14 0.09 0.54 -0.75 4.29 4.03 2jvkA9 GLU 26 HB2 -0.61 0.20 0.19 -0.04 2.09 1.83 2jvkA9 GLU 26 HB3 -0.54 -0.14 0.23 -0.04 1.99 1.51 2jvkA9 GLU 26 HG2 -0.07 0.22 0.07 -0.04 2.34 2.52 2jvkA9 GLU 26 HG3 -0.08 -0.10 0.03 -0.04 2.34 2.14 2jvkA9 GLY 27 H -0.05 0.39 -0.89 -0.55 8.43 7.33 2jvkA9 GLY 27 HA2 0.05 0.05 0.32 -0.51 4.01 3.91 2jvkA9 GLY 27 HA3 0.07 -0.02 0.61 -0.51 4.01 4.16 2jvkA9 TYR 28 H 0.06 0.19 -0.04 -0.55 8.29 7.95 2jvkA9 TYR 28 HA 0.03 0.19 0.38 -0.75 4.56 4.40 2jvkA9 TYR 28 HB2 0.09 -0.01 -0.42 -0.04 3.06 2.68 2jvkA9 TYR 28 HB3 0.01 -0.06 0.02 -0.04 2.98 2.92 2jvkA9 TYR 28 HD2 -0.08 -0.01 -0.32 -0.04 7.15 6.70 2jvkA9 TYR 28 HE2 -0.04 -0.17 0.05 -0.04 6.85 6.65 2jvkA9 GLN 29 H 0.13 0.32 0.18 -0.55 8.47 8.56 2jvkA9 GLN 29 HA 0.10 0.13 0.79 -0.75 4.36 4.62 2jvkA9 GLN 29 HB2 0.07 0.10 -0.04 -0.04 2.15 2.25 2jvkA9 GLN 29 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 2jvkA9 GLN 29 HG2 0.14 -0.01 -0.24 -0.04 2.40 2.24 2jvkA9 GLN 29 HG3 0.07 -0.03 0.08 -0.04 2.39 2.47 2jvkA9 GLN 29 HE21 0.10 0.02 -0.04 -0.04 6.97 7.01 2jvkA9 GLN 29 HE22 0.12 -0.03 -0.01 -0.04 7.69 7.72 2jvkA9 THR 30 H 0.07 0.21 0.19 -0.55 8.28 8.20 2jvkA9 THR 30 HA 0.15 0.26 1.14 -0.75 4.39 5.20 2jvkA9 THR 30 HB 0.10 -0.00 0.12 -0.04 4.32 4.49 2jvkA9 THR 30 HG23 0.34 0.01 -0.18 -0.04 1.22 1.34 2jvkA9 PHE 31 H 0.18 0.61 0.47 -0.55 8.34 9.05 2jvkA9 PHE 31 HA 0.02 0.16 0.53 -0.75 4.62 4.57 2jvkA9 PHE 31 HB2 0.02 0.06 -0.21 -0.04 3.15 2.98 2jvkA9 PHE 31 HB3 0.02 -0.12 0.01 -0.04 3.06 2.93 2jvkA9 PHE 31 HD2 0.01 -0.04 -0.00 -0.04 7.28 7.21 2jvkA9 PHE 31 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 2jvkA9 PHE 31 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2jvkA9 GLN 32 H 0.38 0.28 0.21 -0.55 8.47 8.80 2jvkA9 GLN 32 HA 0.08 0.36 1.19 -0.75 4.36 5.24 2jvkA9 GLN 32 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 2jvkA9 GLN 32 HB3 -0.01 0.06 -0.17 -0.04 2.02 1.86 2jvkA9 GLN 32 HG2 -0.06 -0.05 0.01 -0.04 2.40 2.26 2jvkA9 GLN 32 HG3 0.05 -0.00 -0.04 -0.04 2.39 2.36 2jvkA9 GLN 32 HE21 -0.15 0.01 -0.15 -0.04 6.97 6.64 2jvkA9 GLN 32 HE22 -0.13 0.02 -0.08 -0.04 7.69 7.46 2jvkA9 ALA 33 H 0.06 0.64 0.54 -0.55 8.40 9.09 2jvkA9 ALA 33 HA 0.07 0.27 0.76 -0.75 4.34 4.69 2jvkA9 ALA 33 HB3 0.05 -0.05 0.01 -0.04 1.41 1.37 2jvkA9 ALA 34 H 0.05 0.19 0.04 -0.55 8.40 8.13 2jvkA9 ALA 34 HA 0.05 0.08 0.55 -0.75 4.34 4.27 2jvkA9 ALA 34 HB3 0.05 0.07 0.09 -0.04 1.41 1.59 2jvkA9 ASN 35 H 0.04 -0.09 -0.17 -0.55 8.53 7.76 2jvkA9 ASN 35 HA 0.03 0.38 0.34 -0.75 4.76 4.75 2jvkA9 ASN 35 HB2 0.02 0.36 0.00 -0.04 2.88 3.23 2jvkA9 ASN 35 HB3 0.02 -0.31 -0.04 -0.04 2.79 2.42 2jvkA9 ASN 35 HD21 0.01 0.03 -0.02 -0.04 7.03 7.02 2jvkA9 ASN 35 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 2jvkA9 GLY 36 H 0.03 -0.09 0.02 -0.55 8.43 7.84 2jvkA9 GLY 36 HA2 0.02 0.05 0.38 -0.51 4.01 3.96 2jvkA9 GLY 36 HA3 0.02 0.34 0.70 -0.51 4.01 4.56 2jvkA9 LEU 37 H 0.01 0.33 -0.24 -0.55 8.37 7.94 2jvkA9 LEU 37 HA 0.01 0.14 0.34 -0.75 4.35 4.08 2jvkA9 LEU 37 HB2 0.01 -0.03 0.00 -0.04 1.64 1.58 2jvkA9 LEU 37 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 2jvkA9 LEU 37 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 2jvkA9 LEU 37 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 2jvkA9 LEU 37 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2jvkA9 GLN 38 H 0.02 -0.23 -0.69 -0.55 8.47 7.03 2jvkA9 GLN 38 HA 0.02 0.27 0.44 -0.75 4.36 4.33 2jvkA9 GLN 38 HB2 0.04 -0.10 0.11 -0.04 2.15 2.16 2jvkA9 GLN 38 HB3 0.04 0.25 0.06 -0.04 2.02 2.32 2jvkA9 GLN 38 HG2 0.02 0.00 -0.08 -0.04 2.40 2.31 2jvkA9 GLN 38 HG3 0.03 -0.39 -0.04 -0.04 2.39 1.95 2jvkA9 GLN 38 HE21 0.02 -0.03 -0.11 -0.04 6.97 6.81 2jvkA9 GLN 38 HE22 0.02 0.14 -0.05 -0.04 7.69 7.76 2jvkA9 ALA 39 H 0.03 -0.14 -0.04 -0.55 8.40 7.70 2jvkA9 ALA 39 HA 0.01 0.16 0.36 -0.75 4.34 4.12 2jvkA9 ALA 39 HB3 0.02 0.02 -0.10 -0.04 1.41 1.32 2jvkA9 LEU 40 H 0.00 0.25 -0.61 -0.55 8.37 7.47 2jvkA9 LEU 40 HA -0.01 0.09 0.33 -0.75 4.35 4.00 2jvkA9 LEU 40 HB2 0.00 -0.09 0.04 -0.04 1.64 1.55 2jvkA9 LEU 40 HB3 -0.00 0.20 0.06 -0.04 1.64 1.85 2jvkA9 LEU 40 HG -0.00 0.01 -0.06 -0.04 1.64 1.54 2jvkA9 LEU 40 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2jvkA9 LEU 40 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 2jvkA9 ASP 41 H -0.01 0.43 -0.07 -0.55 8.40 8.21 2jvkA9 ASP 41 HA -0.02 0.08 0.43 -0.75 4.63 4.36 2jvkA9 ASP 41 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 2jvkA9 ASP 41 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 2jvkA9 ILE 42 H -0.04 0.30 -0.50 -0.55 8.25 7.46 2jvkA9 ILE 42 HA -0.16 0.07 0.43 -0.75 4.18 3.77 2jvkA9 ILE 42 HB -0.10 0.00 0.05 -0.04 1.89 1.81 2jvkA9 ILE 42 HG12 -0.14 0.03 -0.02 -0.04 1.49 1.31 2jvkA9 ILE 42 HG13 -0.04 0.28 0.03 -0.04 1.21 1.44 2jvkA9 ILE 42 HG23 -0.51 0.00 -0.03 -0.04 0.93 0.35 2jvkA9 ILE 42 HD13 0.08 -0.07 -0.10 -0.04 0.88 0.75 2jvkA9 VAL 43 H -0.05 0.41 -0.29 -0.55 8.24 7.75 2jvkA9 VAL 43 HA -0.06 0.08 0.77 -0.75 4.13 4.16 2jvkA9 VAL 43 HB -0.03 0.05 0.14 -0.04 2.12 2.24 2jvkA9 VAL 43 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2jvkA9 VAL 43 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2jvkA9 THR 44 H -0.04 0.43 -0.06 -0.55 8.28 8.06 2jvkA9 THR 44 HA -0.03 0.11 0.41 -0.75 4.39 4.12 2jvkA9 THR 44 HB -0.03 0.01 0.15 -0.04 4.32 4.41 2jvkA9 THR 44 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 2jvkA9 LYS 45 H -0.06 0.31 -0.26 -0.55 8.42 7.85 2jvkA9 LYS 45 HA -0.04 0.12 0.56 -0.75 4.32 4.20 2jvkA9 LYS 45 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.75 2jvkA9 LYS 45 HB3 -0.07 0.23 0.13 -0.04 1.79 2.04 2jvkA9 LYS 45 HG2 -0.17 -0.00 -0.06 -0.04 1.46 1.19 2jvkA9 LYS 45 HG3 -0.08 0.02 -0.25 -0.04 1.46 1.11 2jvkA9 LYS 45 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.53 2jvkA9 LYS 45 HD3 -0.09 -0.07 -0.11 -0.04 1.68 1.37 2jvkA9 LYS 45 HE2 -0.27 -0.01 -0.04 -0.04 2.99 2.62 2jvkA9 LYS 45 HE3 -0.07 0.04 -0.07 -0.04 2.99 2.86 2jvkA9 GLU 46 H -0.13 0.34 -0.03 -0.55 8.60 8.24 2jvkA9 GLU 46 HA -0.10 0.09 0.57 -0.75 4.29 4.11 2jvkA9 GLU 46 HB2 -0.24 0.24 0.13 -0.04 2.09 2.18 2jvkA9 GLU 46 HB3 -0.17 -0.02 -0.13 -0.04 1.99 1.63 2jvkA9 GLU 46 HG2 -0.36 -0.11 -0.03 -0.04 2.34 1.81 2jvkA9 GLU 46 HG3 -0.82 -0.10 -0.03 -0.04 2.34 1.34 2jvkA9 ARG 47 H -0.08 0.05 -0.08 -0.55 8.46 7.80 2jvkA9 ARG 47 HA -0.04 -0.03 0.46 -0.75 4.34 3.97 2jvkA9 ARG 47 HB2 -0.04 0.01 -0.16 -0.04 1.90 1.68 2jvkA9 ARG 47 HB3 -0.03 0.08 0.33 -0.04 1.80 2.13 2jvkA9 ARG 47 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 2jvkA9 ARG 47 HG3 -0.03 0.08 0.00 -0.04 1.67 1.68 2jvkA9 ARG 47 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2jvkA9 ARG 47 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.16 2jvkA9 PRO 48 HA -0.03 0.15 0.39 -0.51 4.44 4.44 2jvkA9 PRO 48 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2jvkA9 PRO 48 HB3 -0.01 -0.08 -0.17 -0.04 2.02 1.71 2jvkA9 PRO 48 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.78 2jvkA9 PRO 48 HG3 -0.06 -0.02 -0.17 -0.04 2.03 1.74 2jvkA9 PRO 48 HD2 -0.04 0.09 0.05 -0.04 3.68 3.74 2jvkA9 PRO 48 HD3 -0.06 0.05 0.22 -0.04 3.65 3.82 2jvkA9 ASP 49 H -0.04 0.41 0.38 -0.55 8.40 8.61 2jvkA9 ASP 49 HA -0.04 0.23 0.90 -0.75 4.63 4.97 2jvkA9 ASP 49 HB2 -0.05 0.10 0.19 -0.04 2.71 2.91 2jvkA9 ASP 49 HB3 -0.09 -0.03 0.04 -0.04 2.70 2.58 2jvkA9 LEU 50 H -0.05 0.24 0.40 -0.55 8.37 8.42 2jvkA9 LEU 50 HA -0.04 0.25 0.54 -0.75 4.35 4.33 2jvkA9 LEU 50 HB2 -0.11 0.17 -0.02 -0.04 1.64 1.65 2jvkA9 LEU 50 HB3 -0.13 -0.10 0.08 -0.04 1.64 1.45 2jvkA9 LEU 50 HG -0.08 -0.13 0.05 -0.04 1.64 1.44 2jvkA9 LEU 50 HD13 -0.05 0.02 0.12 -0.04 0.93 0.98 2jvkA9 LEU 50 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.58 2jvkA9 VAL 51 H -0.03 0.70 0.09 -0.55 8.24 8.45 2jvkA9 VAL 51 HA 0.00 0.01 0.96 -0.75 4.13 4.35 2jvkA9 VAL 51 HB 0.00 -0.17 -0.18 -0.04 2.12 1.73 2jvkA9 VAL 51 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 2jvkA9 VAL 51 HG23 -0.01 0.08 -0.48 -0.04 0.95 0.50 2jvkA9 LEU 52 H 0.02 0.90 0.29 -0.55 8.37 9.03 2jvkA9 LEU 52 HA 0.00 0.17 1.00 -0.75 4.35 4.77 2jvkA9 LEU 52 HB2 0.04 0.12 0.27 -0.04 1.64 2.02 2jvkA9 LEU 52 HB3 -0.02 -0.16 0.05 -0.04 1.64 1.47 2jvkA9 LEU 52 HG -0.01 0.10 0.11 -0.04 1.64 1.79 2jvkA9 LEU 52 HD13 -0.05 -0.00 -0.10 -0.04 0.93 0.74 2jvkA9 LEU 52 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.64 2jvkA9 LEU 53 H 0.03 0.44 -0.07 -0.55 8.37 8.21 2jvkA9 LEU 53 HA 0.03 0.09 0.93 -0.75 4.35 4.65 2jvkA9 LEU 53 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 2jvkA9 LEU 53 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.51 2jvkA9 LEU 53 HG 0.01 0.12 -0.15 -0.04 1.64 1.58 2jvkA9 LEU 53 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2jvkA9 LEU 53 HD23 0.02 -0.02 -0.62 -0.04 0.89 0.23 2jvkA9 ASP 54 H 0.04 0.32 0.17 -0.55 8.40 8.38 2jvkA9 ASP 54 HA 0.07 -0.00 0.78 -0.75 4.63 4.72 2jvkA9 ASP 54 HB2 0.06 0.11 0.14 -0.04 2.71 2.98 2jvkA9 ASP 54 HB3 0.05 0.07 0.28 -0.04 2.70 3.07 2jvkA9 MET 55 H 0.06 0.61 0.41 -0.55 8.47 8.99 2jvkA9 MET 55 HA 0.03 0.08 0.72 -0.75 4.52 4.60 2jvkA9 MET 55 HB2 0.02 -0.02 0.22 -0.04 2.15 2.33 2jvkA9 MET 55 HB3 0.03 -0.06 0.13 -0.04 2.03 2.08 2jvkA9 MET 55 HG2 0.01 -0.07 -0.01 -0.04 2.63 2.53 2jvkA9 MET 55 HG3 0.04 0.42 0.14 -0.04 2.56 3.13 2jvkA9 MET 55 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 2jvkA9 LYS 56 H 0.06 -0.00 -0.56 -0.55 8.42 7.37 2jvkA9 LYS 56 HA 0.04 0.19 0.63 -0.75 4.32 4.43 2jvkA9 LYS 56 HB2 0.07 -0.23 -0.09 -0.04 1.87 1.58 2jvkA9 LYS 56 HB3 0.08 -0.02 -0.17 -0.04 1.79 1.65 2jvkA9 LYS 56 HG2 0.07 -0.10 -0.17 -0.04 1.46 1.22 2jvkA9 LYS 56 HG3 0.06 0.06 -0.07 -0.04 1.46 1.47 2jvkA9 LYS 56 HD2 0.04 0.06 0.03 -0.04 1.69 1.78 2jvkA9 LYS 56 HD3 0.04 0.13 0.13 -0.04 1.68 1.93 2jvkA9 LYS 56 HE2 0.04 0.05 0.07 -0.04 2.99 3.10 2jvkA9 LYS 56 HE3 0.05 -0.25 0.08 -0.04 2.99 2.83 2jvkA9 ILE 57 H 0.05 0.17 -0.55 -0.55 8.25 7.37 2jvkA9 ILE 57 HA 0.05 -0.01 0.33 -0.75 4.18 3.79 2jvkA9 ILE 57 HB 0.04 0.31 0.19 -0.04 1.89 2.40 2jvkA9 ILE 57 HG12 0.04 -0.08 -0.14 -0.04 1.49 1.27 2jvkA9 ILE 57 HG13 0.04 -0.04 0.10 -0.04 1.21 1.27 2jvkA9 ILE 57 HG23 0.03 -0.07 -0.21 -0.04 0.93 0.64 2jvkA9 ILE 57 HD13 0.05 -0.02 0.21 -0.04 0.88 1.08 2jvkA9 PRO 58 HA 0.02 0.10 0.44 -0.51 4.44 4.50 2jvkA9 PRO 58 HB2 0.03 0.06 -0.04 -0.04 2.28 2.28 2jvkA9 PRO 58 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 2jvkA9 PRO 58 HG2 0.04 -0.22 0.14 -0.04 2.03 1.96 2jvkA9 PRO 58 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 2jvkA9 PRO 58 HD2 0.04 -0.06 0.28 -0.04 3.68 3.90 2jvkA9 PRO 58 HD3 0.03 0.24 0.17 -0.04 3.65 4.05 2jvkA9 GLY 59 H 0.03 -0.05 -0.50 -0.55 8.43 7.36 2jvkA9 GLY 59 HA2 0.02 0.19 1.03 -0.51 4.01 4.74 2jvkA9 GLY 59 HA3 0.02 -0.01 0.24 -0.51 4.01 3.75 2jvkA9 MET 60 H 0.02 0.16 0.09 -0.55 8.47 8.20 2jvkA9 MET 60 HA 0.01 0.01 0.35 -0.75 4.52 4.14 2jvkA9 MET 60 HB2 0.02 0.22 0.00 -0.04 2.15 2.35 2jvkA9 MET 60 HB3 0.01 -0.13 0.28 -0.04 2.03 2.16 2jvkA9 MET 60 HG2 0.01 0.01 0.07 -0.04 2.63 2.68 2jvkA9 MET 60 HG3 0.01 -0.03 -0.13 -0.04 2.56 2.38 2jvkA9 MET 60 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 2jvkA9 ASP 61 H 0.01 0.10 0.25 -0.55 8.40 8.22 2jvkA9 ASP 61 HA 0.02 0.27 0.89 -0.75 4.63 5.06 2jvkA9 ASP 61 HB2 0.01 -0.20 0.19 -0.04 2.71 2.68 2jvkA9 ASP 61 HB3 0.01 0.19 0.15 -0.04 2.70 3.01 2jvkA9 GLY 62 H 0.02 0.21 0.01 -0.55 8.43 8.13 2jvkA9 GLY 62 HA2 0.01 0.20 0.90 -0.51 4.01 4.61 2jvkA9 GLY 62 HA3 0.02 0.05 0.35 -0.51 4.01 3.91 2jvkA9 ILE 63 H 0.01 0.11 -0.33 -0.55 8.25 7.49 2jvkA9 ILE 63 HA 0.01 0.16 0.35 -0.75 4.18 3.95 2jvkA9 ILE 63 HB 0.01 -0.03 0.14 -0.04 1.89 1.96 2jvkA9 ILE 63 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 2jvkA9 ILE 63 HG13 0.00 0.15 -0.10 -0.04 1.21 1.23 2jvkA9 ILE 63 HG23 0.00 0.04 -0.14 -0.04 0.93 0.80 2jvkA9 ILE 63 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 2jvkA9 GLU 64 H 0.01 0.16 -0.03 -0.55 8.60 8.19 2jvkA9 GLU 64 HA 0.00 0.17 0.43 -0.75 4.29 4.14 2jvkA9 GLU 64 HB2 0.00 -0.02 0.01 -0.04 2.09 2.05 2jvkA9 GLU 64 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 2jvkA9 GLU 64 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 2jvkA9 GLU 64 HG3 0.00 -0.09 0.04 -0.04 2.34 2.25 2jvkA9 ILE 65 H 0.01 -0.08 -1.06 -0.55 8.25 6.57 2jvkA9 ILE 65 HA 0.00 0.15 0.41 -0.75 4.18 3.98 2jvkA9 ILE 65 HB 0.01 0.22 0.08 -0.04 1.89 2.15 2jvkA9 ILE 65 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.44 2jvkA9 ILE 65 HG13 0.01 -0.28 -0.19 -0.04 1.21 0.70 2jvkA9 ILE 65 HG23 0.01 0.02 -0.31 -0.04 0.93 0.61 2jvkA9 ILE 65 HD13 0.01 0.03 -0.18 -0.04 0.88 0.69 2jvkA9 ALA 66 H 0.01 0.67 0.02 -0.55 8.40 8.55 2jvkA9 ALA 66 HA 0.00 0.05 0.40 -0.75 4.34 4.04 2jvkA9 ALA 66 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2jvkA9 LYS 67 H 0.00 0.29 -0.45 -0.55 8.42 7.71 2jvkA9 LYS 67 HA 0.00 0.16 0.50 -0.75 4.32 4.22 2jvkA9 LYS 67 HB2 0.00 0.00 0.03 -0.04 1.87 1.86 2jvkA9 LYS 67 HB3 0.00 -0.20 0.20 -0.04 1.79 1.75 2jvkA9 LYS 67 HG2 0.00 -0.09 -0.00 -0.04 1.46 1.33 2jvkA9 LYS 67 HG3 0.00 0.08 -0.38 -0.04 1.46 1.12 2jvkA9 LYS 67 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 2jvkA9 LYS 67 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 2jvkA9 LYS 67 HE2 0.00 0.05 -0.03 -0.04 2.99 2.97 2jvkA9 LYS 67 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83 2jvkA9 ARG 68 H 0.00 0.44 -0.21 -0.55 8.46 8.14 2jvkA9 ARG 68 HA -0.00 0.12 0.56 -0.75 4.34 4.27 2jvkA9 ARG 68 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 2jvkA9 ARG 68 HB3 -0.00 0.01 0.07 -0.04 1.80 1.83 2jvkA9 ARG 68 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 2jvkA9 ARG 68 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2jvkA9 ARG 68 HD2 0.00 -0.09 -0.08 -0.04 3.22 3.00 2jvkA9 ARG 68 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.13 2jvkA9 MET 69 H -0.00 0.44 -0.28 -0.55 8.47 8.08 2jvkA9 MET 69 HA -0.01 0.13 0.59 -0.75 4.52 4.47 2jvkA9 MET 69 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 2jvkA9 MET 69 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.86 2jvkA9 MET 69 HG2 -0.01 0.06 -0.06 -0.04 2.63 2.58 2jvkA9 MET 69 HG3 -0.01 0.03 -0.10 -0.04 2.56 2.44 2jvkA9 MET 69 HE3 -0.00 -0.00 -0.39 -0.04 2.10 1.67 2jvkA9 LYS 70 H -0.00 0.29 -0.54 -0.55 8.42 7.61 2jvkA9 LYS 70 HA -0.00 -0.07 0.70 -0.75 4.32 4.20 2jvkA9 LYS 70 HB2 0.00 0.42 0.22 -0.04 1.87 2.47 2jvkA9 LYS 70 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2jvkA9 LYS 70 HG2 0.00 -0.11 0.18 -0.04 1.46 1.49 2jvkA9 LYS 70 HG3 -0.00 0.00 -0.41 -0.04 1.46 1.01 2jvkA9 LYS 70 HD2 0.00 -0.02 0.17 -0.04 1.69 1.81 2jvkA9 LYS 70 HD3 0.00 -0.14 0.02 -0.04 1.68 1.53 2jvkA9 LYS 70 HE2 -0.00 -0.10 -0.02 -0.04 2.99 2.83 2jvkA9 LYS 70 HE3 0.00 0.14 0.19 -0.04 2.99 3.28 2jvkA9 VAL 71 H -0.00 0.21 -0.31 -0.55 8.24 7.59 2jvkA9 VAL 71 HA -0.00 0.14 0.67 -0.75 4.13 4.18 2jvkA9 VAL 71 HB -0.00 0.01 0.19 -0.04 2.12 2.27 2jvkA9 VAL 71 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 2jvkA9 VAL 71 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 2jvkA9 ILE 72 H -0.01 0.02 -0.54 -0.55 8.25 7.18 2jvkA9 ILE 72 HA -0.01 0.12 0.52 -0.75 4.18 4.05 2jvkA9 ILE 72 HB -0.01 0.14 0.26 -0.04 1.89 2.24 2jvkA9 ILE 72 HG12 -0.02 -0.09 -0.04 -0.04 1.49 1.30 2jvkA9 ILE 72 HG13 -0.01 0.06 0.02 -0.04 1.21 1.24 2jvkA9 ILE 72 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.70 2jvkA9 ILE 72 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2jvkA9 ASP 73 H -0.01 0.39 -0.09 -0.55 8.40 8.14 2jvkA9 ASP 73 HA -0.01 0.23 0.77 -0.75 4.63 4.87 2jvkA9 ASP 73 HB2 -0.01 0.04 -0.22 -0.04 2.71 2.48 2jvkA9 ASP 73 HB3 -0.01 -0.10 -0.09 -0.04 2.70 2.46 2jvkA9 GLU 74 H -0.00 -0.09 -0.07 -0.55 8.60 7.89 2jvkA9 GLU 74 HA -0.00 0.16 0.62 -0.75 4.29 4.31 2jvkA9 GLU 74 HB2 -0.00 -0.00 -0.10 -0.04 2.09 1.94 2jvkA9 GLU 74 HB3 -0.00 0.18 0.34 -0.04 1.99 2.46 2jvkA9 GLU 74 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 2jvkA9 GLU 74 HG3 -0.00 0.01 0.13 -0.04 2.34 2.44 2jvkA9 ASN 75 H -0.00 0.58 -0.64 -0.55 8.53 7.92 2jvkA9 ASN 75 HA 0.00 0.09 0.75 -0.75 4.76 4.85 2jvkA9 ASN 75 HB2 0.01 -0.02 0.20 -0.04 2.88 3.03 2jvkA9 ASN 75 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 2jvkA9 ASN 75 HD21 -0.00 -0.00 0.06 -0.04 7.03 7.05 2jvkA9 ASN 75 HD22 -0.00 -0.03 0.16 -0.04 7.74 7.83 2jvkA9 ILE 76 H -0.01 0.14 -0.27 -0.55 8.25 7.56 2jvkA9 ILE 76 HA -0.01 0.26 0.32 -0.75 4.18 3.99 2jvkA9 ILE 76 HB -0.01 0.06 -0.06 -0.04 1.89 1.83 2jvkA9 ILE 76 HG12 -0.02 -0.10 -0.11 -0.04 1.49 1.22 2jvkA9 ILE 76 HG13 -0.02 -0.07 -0.15 -0.04 1.21 0.93 2jvkA9 ILE 76 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.57 2jvkA9 ILE 76 HD13 -0.02 0.09 -0.12 -0.04 0.88 0.79 2jvkA9 ARG 77 H -0.00 0.13 -1.24 -0.55 8.46 6.79 2jvkA9 ARG 77 HA 0.01 0.11 0.26 -0.75 4.34 3.97 2jvkA9 ARG 77 HB2 -0.03 0.06 0.21 -0.04 1.90 2.10 2jvkA9 ARG 77 HB3 -0.01 -0.09 0.21 -0.04 1.80 1.87 2jvkA9 ARG 77 HG2 -0.01 -0.04 -0.43 -0.04 1.67 1.14 2jvkA9 ARG 77 HG3 -0.02 0.29 0.08 -0.04 1.67 1.97 2jvkA9 ARG 77 HD2 0.03 -0.08 0.02 -0.04 3.22 3.15 2jvkA9 ARG 77 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2jvkA9 VAL 78 H -0.00 0.19 0.02 -0.55 8.24 7.90 2jvkA9 VAL 78 HA -0.01 0.37 0.62 -0.75 4.13 4.37 2jvkA9 VAL 78 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 2jvkA9 VAL 78 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.82 2jvkA9 VAL 78 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 2jvkA9 ILE 79 H -0.01 0.82 0.34 -0.55 8.25 8.85 2jvkA9 ILE 79 HA -0.02 0.54 0.89 -0.75 4.18 4.83 2jvkA9 ILE 79 HB -0.02 -0.08 0.07 -0.04 1.89 1.82 2jvkA9 ILE 79 HG12 -0.21 0.03 -0.18 -0.04 1.49 1.10 2jvkA9 ILE 79 HG13 -0.08 0.09 -0.53 -0.04 1.21 0.65 2jvkA9 ILE 79 HG23 0.10 -0.03 -0.31 -0.04 0.93 0.65 2jvkA9 ILE 79 HD13 -0.16 0.01 -0.10 -0.04 0.88 0.59 2jvkA9 ILE 80 H 0.05 0.66 0.21 -0.55 8.25 8.62 2jvkA9 ILE 80 HA 0.05 0.06 0.79 -0.75 4.18 4.33 2jvkA9 ILE 80 HB 0.04 -0.04 0.09 -0.04 1.89 1.94 2jvkA9 ILE 80 HG12 0.07 -0.04 -0.37 -0.04 1.49 1.10 2jvkA9 ILE 80 HG13 0.05 0.00 0.11 -0.04 1.21 1.32 2jvkA9 ILE 80 HG23 0.06 0.03 -0.01 -0.04 0.93 0.97 2jvkA9 ILE 80 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.76 2jvkA9 MET 81 H 0.08 0.28 0.01 -0.55 8.47 8.30 2jvkA9 MET 81 HA 0.23 0.16 0.28 -0.75 4.52 4.44 2jvkA9 MET 81 HB2 0.11 -0.13 -0.00 -0.04 2.15 2.09 2jvkA9 MET 81 HB3 0.22 -0.02 -0.36 -0.04 2.03 1.82 2jvkA9 MET 81 HG2 0.14 0.01 -0.27 -0.04 2.63 2.47 2jvkA9 MET 81 HG3 0.03 0.03 -0.17 -0.04 2.56 2.42 2jvkA9 MET 81 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.01 2jvkA9 THR 82 H 0.21 0.51 0.25 -0.55 8.28 8.70 2jvkA9 THR 82 HA 0.08 0.15 0.77 -0.75 4.39 4.63 2jvkA9 THR 82 HB 0.02 -0.28 0.17 -0.04 4.32 4.18 2jvkA9 THR 82 HG23 -0.01 0.06 -0.17 -0.04 1.22 1.06 2jvkA9 ALA 83 H 0.06 0.18 0.15 -0.55 8.40 8.25 2jvkA9 ALA 83 HA 0.11 0.16 0.60 -0.75 4.34 4.46 2jvkA9 ALA 83 HB3 0.06 0.07 0.19 -0.04 1.41 1.68 2jvkA9 TYR 84 H 0.20 0.52 -0.71 -0.55 8.29 7.75 2jvkA9 TYR 84 HA 0.13 0.07 0.27 -0.75 4.56 4.27 2jvkA9 TYR 84 HB2 0.08 -0.04 -0.06 -0.04 3.06 3.00 2jvkA9 TYR 84 HB3 0.05 0.20 0.18 -0.04 2.98 3.37 2jvkA9 TYR 84 HD2 0.06 -0.02 -0.13 -0.04 7.15 7.02 2jvkA9 TYR 84 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 2jvkA9 GLY 85 H 0.14 0.62 -0.89 -0.55 8.43 7.76 2jvkA9 GLY 85 HA2 -0.07 0.25 0.74 -0.51 4.01 4.43 2jvkA9 GLY 85 HA3 0.07 0.09 0.23 -0.51 4.01 3.89 2jvkA9 GLU 86 H 0.02 -0.15 -0.34 -0.55 8.60 7.59 2jvkA9 GLU 86 HA 0.01 0.25 0.55 -0.75 4.29 4.35 2jvkA9 GLU 86 HB2 0.03 -0.00 0.17 -0.04 2.09 2.25 2jvkA9 GLU 86 HB3 0.01 -0.30 0.23 -0.04 1.99 1.89 2jvkA9 GLU 86 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2jvkA9 GLU 86 HG3 -0.00 -0.07 -0.18 -0.04 2.34 2.04 2jvkA9 LEU 87 H -0.05 -0.08 0.00 -0.55 8.37 7.70 2jvkA9 LEU 87 HA -0.10 -0.10 0.27 -0.75 4.35 3.67 2jvkA9 LEU 87 HB2 -0.12 0.24 -0.24 -0.04 1.64 1.48 2jvkA9 LEU 87 HB3 -0.16 -0.01 0.02 -0.04 1.64 1.45 2jvkA9 LEU 87 HG -0.42 -0.07 -0.08 -0.04 1.64 1.03 2jvkA9 LEU 87 HD13 -0.19 -0.01 -0.37 -0.04 0.93 0.31 2jvkA9 LEU 87 HD23 -0.56 0.04 -0.09 -0.04 0.89 0.23 2jvkA9 ASP 88 H -0.03 -0.02 -0.05 -0.55 8.40 7.75 2jvkA9 ASP 88 HA -0.02 0.37 0.79 -0.75 4.63 5.01 2jvkA9 ASP 88 HB2 -0.01 0.10 0.02 -0.04 2.71 2.78 2jvkA9 ASP 88 HB3 -0.01 -0.21 0.19 -0.04 2.70 2.63 2jvkA9 MET 89 H -0.01 0.12 0.10 -0.55 8.47 8.13 2jvkA9 MET 89 HA -0.01 0.28 0.71 -0.75 4.52 4.75 2jvkA9 MET 89 HB2 -0.00 0.06 0.11 -0.04 2.15 2.27 2jvkA9 MET 89 HB3 -0.00 -0.09 0.11 -0.04 2.03 2.01 2jvkA9 MET 89 HG2 -0.00 -0.08 0.13 -0.04 2.63 2.64 2jvkA9 MET 89 HG3 -0.00 0.13 0.06 -0.04 2.56 2.71 2jvkA9 MET 89 HE3 0.00 0.04 -0.00 -0.04 2.10 2.09 2jvkA9 ILE 90 H -0.03 0.14 -0.95 -0.55 8.25 6.85 2jvkA9 ILE 90 HA -0.02 0.01 0.24 -0.75 4.18 3.66 2jvkA9 ILE 90 HB -0.09 -0.12 -0.15 -0.04 1.89 1.49 2jvkA9 ILE 90 HG12 -0.06 -0.15 -0.04 -0.04 1.49 1.21 2jvkA9 ILE 90 HG13 -0.25 0.07 -0.04 -0.04 1.21 0.95 2jvkA9 ILE 90 HG23 -0.12 0.05 -0.27 -0.04 0.93 0.56 2jvkA9 ILE 90 HD13 -0.00 0.04 -0.04 -0.04 0.88 0.84 2jvkA9 GLN 91 H -0.03 0.17 -0.44 -0.55 8.47 7.63 2jvkA9 GLN 91 HA -0.01 0.13 0.14 -0.75 4.36 3.87 2jvkA9 GLN 91 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 2jvkA9 GLN 91 HB3 -0.01 0.10 -0.01 -0.04 2.02 2.05 2jvkA9 GLN 91 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 2jvkA9 GLN 91 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.25 2jvkA9 GLN 91 HE21 -0.03 0.06 0.04 -0.04 6.97 7.00 2jvkA9 GLN 91 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2jvkA9 GLU 92 H -0.01 0.08 -0.15 -0.55 8.60 7.98 2jvkA9 GLU 92 HA 0.00 0.16 0.46 -0.75 4.29 4.16 2jvkA9 GLU 92 HB2 0.00 0.03 -0.08 -0.04 2.09 2.00 2jvkA9 GLU 92 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2jvkA9 GLU 92 HG2 -0.00 0.11 0.11 -0.04 2.34 2.52 2jvkA9 GLU 92 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 2jvkA9 SER 93 H 0.00 0.34 -0.17 -0.55 8.46 8.08 2jvkA9 SER 93 HA 0.01 0.06 0.28 -0.75 4.49 4.08 2jvkA9 SER 93 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 2jvkA9 SER 93 HB3 0.01 -0.16 0.10 -0.04 3.93 3.84 2jvkA9 LYS 94 H 0.01 0.45 -0.42 -0.55 8.42 7.91 2jvkA9 LYS 94 HA 0.02 0.04 0.54 -0.75 4.32 4.17 2jvkA9 LYS 94 HB2 0.04 0.06 -0.09 -0.04 1.87 1.85 2jvkA9 LYS 94 HB3 0.04 -0.14 -0.08 -0.04 1.79 1.58 2jvkA9 LYS 94 HG2 0.01 0.16 0.11 -0.04 1.46 1.70 2jvkA9 LYS 94 HG3 0.02 0.08 -0.18 -0.04 1.46 1.34 2jvkA9 LYS 94 HD2 0.02 -0.13 -0.18 -0.04 1.69 1.36 2jvkA9 LYS 94 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.51 2jvkA9 LYS 94 HE2 0.10 -0.07 -0.07 -0.04 2.99 2.91 2jvkA9 LYS 94 HE3 0.14 -0.04 -0.05 -0.04 2.99 3.00 2jvkA9 GLU 95 H 0.01 0.36 -0.04 -0.55 8.60 8.38 2jvkA9 GLU 95 HA 0.01 0.15 0.56 -0.75 4.29 4.26 2jvkA9 GLU 95 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 2jvkA9 GLU 95 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 2jvkA9 GLU 95 HG2 0.00 0.06 0.31 -0.04 2.34 2.68 2jvkA9 GLU 95 HG3 0.00 0.07 -0.14 -0.04 2.34 2.23 2jvkA9 LEU 96 H 0.01 0.28 -0.31 -0.55 8.37 7.80 2jvkA9 LEU 96 HA 0.00 0.02 0.37 -0.75 4.35 3.99 2jvkA9 LEU 96 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 2jvkA9 LEU 96 HB3 0.00 0.02 -0.12 -0.04 1.64 1.50 2jvkA9 LEU 96 HG 0.00 0.00 0.04 -0.04 1.64 1.64 2jvkA9 LEU 96 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 2jvkA9 LEU 96 HD23 0.00 -0.06 -0.22 -0.04 0.89 0.57 2jvkA9 GLY 97 H 0.01 0.02 -0.26 -0.55 8.43 7.65 2jvkA9 GLY 97 HA2 0.01 0.08 0.38 -0.51 4.01 3.96 2jvkA9 GLY 97 HA3 0.00 0.59 0.64 -0.51 4.01 4.73 2jvkA9 ALA 98 H 0.01 0.04 0.15 -0.55 8.40 8.05 2jvkA9 ALA 98 HA 0.00 -0.38 0.73 -0.75 4.34 3.95 2jvkA9 ALA 98 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2jvkA9 LEU 99 H -0.00 -0.00 0.10 -0.55 8.37 7.92 2jvkA9 LEU 99 HA 0.06 0.13 0.56 -0.75 4.35 4.34 2jvkA9 LEU 99 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.42 2jvkA9 LEU 99 HB3 0.12 0.00 -0.05 -0.04 1.64 1.67 2jvkA9 LEU 99 HG 0.02 -0.25 0.04 -0.04 1.64 1.41 2jvkA9 LEU 99 HD13 0.13 0.03 -0.06 -0.04 0.93 0.98 2jvkA9 LEU 99 HD23 0.08 0.04 0.03 -0.04 0.89 1.00 2jvkA9 THR 100 H -0.04 0.52 0.13 -0.55 8.28 8.34 2jvkA9 THR 100 HA 0.02 0.10 0.26 -0.75 4.39 4.01 2jvkA9 THR 100 HB 0.01 0.37 0.01 -0.04 4.32 4.67 2jvkA9 THR 100 HG23 -0.44 -0.01 -0.28 -0.04 1.22 0.44 2jvkA9 HIS 101 H -0.10 0.24 0.15 -0.55 8.41 8.16 2jvkA9 HIS 101 HA 0.01 0.05 1.03 -0.75 4.63 4.96 2jvkA9 HIS 101 HB2 0.00 0.09 0.17 -0.04 3.26 3.48 2jvkA9 HIS 101 HB3 -0.02 -0.06 -0.02 -0.04 3.20 3.06 2jvkA9 HIS 101 HD2 -0.05 0.03 -0.00 -0.04 6.97 6.90 2jvkA9 HIS 101 HE1 -0.20 0.05 -0.09 -0.04 7.75 7.48 2jvkA9 PHE 102 H 0.22 0.52 -0.13 -0.55 8.34 8.40 2jvkA9 PHE 102 HA -0.08 0.29 0.74 -0.75 4.62 4.81 2jvkA9 PHE 102 HB2 -0.05 0.04 -0.25 -0.04 3.15 2.85 2jvkA9 PHE 102 HB3 0.04 -0.09 -0.06 -0.04 3.06 2.90 2jvkA9 PHE 102 HD2 0.02 -0.19 0.03 -0.04 7.28 7.10 2jvkA9 PHE 102 HE2 0.09 -0.04 0.00 -0.04 7.38 7.39 2jvkA9 PHE 102 HZ 0.08 0.17 -0.27 -0.04 7.32 7.26 2jvkA9 ALA 103 H 0.99 0.31 0.14 -0.55 8.40 9.31 2jvkA9 ALA 103 HA 0.29 -0.04 1.14 -0.75 4.34 4.98 2jvkA9 ALA 103 HB3 0.37 0.06 -0.03 -0.04 1.41 1.77 2jvkA9 LYS 104 H 0.22 0.58 0.26 -0.55 8.42 8.92 2jvkA9 LYS 104 HA 0.40 0.05 0.57 -0.75 4.32 4.58 2jvkA9 LYS 104 HB2 0.14 -0.14 -0.06 -0.04 1.87 1.76 2jvkA9 LYS 104 HB3 0.09 0.08 -0.03 -0.04 1.79 1.90 2jvkA9 LYS 104 HG2 0.15 -0.06 0.01 -0.04 1.46 1.52 2jvkA9 LYS 104 HG3 0.08 0.05 -0.10 -0.04 1.46 1.44 2jvkA9 LYS 104 HD2 0.01 0.05 -0.17 -0.04 1.69 1.54 2jvkA9 LYS 104 HD3 -0.05 0.03 -0.12 -0.04 1.68 1.50 2jvkA9 LYS 104 HE2 0.03 -0.09 -0.01 -0.04 2.99 2.89 2jvkA9 LYS 104 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2jvkA9 PRO 105 HA -0.10 0.13 0.47 -0.51 4.44 4.43 2jvkA9 PRO 105 HB2 0.07 0.03 -0.07 -0.04 2.28 2.27 2jvkA9 PRO 105 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 2jvkA9 PRO 105 HG2 0.17 0.04 -0.26 -0.04 2.03 1.93 2jvkA9 PRO 105 HG3 0.06 0.09 -0.03 -0.04 2.03 2.10 2jvkA9 PRO 105 HD2 0.22 -0.04 0.17 -0.04 3.68 3.99 2jvkA9 PRO 105 HD3 0.11 0.03 0.15 -0.04 3.65 3.90 2jvkA9 PHE 106 H 0.22 0.15 -1.16 -0.55 8.34 7.00 2jvkA9 PHE 106 HA 0.27 -0.02 0.35 -0.75 4.62 4.46 2jvkA9 PHE 106 HB2 0.07 -0.03 0.09 -0.04 3.15 3.24 2jvkA9 PHE 106 HB3 0.17 0.16 0.20 -0.04 3.06 3.55 2jvkA9 PHE 106 HD2 -0.03 0.17 -0.22 -0.04 7.28 7.16 2jvkA9 PHE 106 HE2 -0.08 -0.10 -0.10 -0.04 7.38 7.06 2jvkA9 PHE 106 HZ -0.10 -0.07 -0.05 -0.04 7.32 7.06 2jvkA9 ASP 107 H 0.38 0.09 0.13 -0.55 8.40 8.46 2jvkA9 ASP 107 HA 0.06 0.27 0.84 -0.75 4.63 5.05 2jvkA9 ASP 107 HB2 0.12 0.16 0.09 -0.04 2.71 3.04 2jvkA9 ASP 107 HB3 0.17 -0.26 0.03 -0.04 2.70 2.60 2jvkA9 ILE 108 H 0.09 0.25 0.12 -0.55 8.25 8.15 2jvkA9 ILE 108 HA 0.16 0.14 0.48 -0.75 4.18 4.21 2jvkA9 ILE 108 HB 0.04 -0.05 0.17 -0.04 1.89 2.01 2jvkA9 ILE 108 HG12 0.12 0.02 -0.02 -0.04 1.49 1.56 2jvkA9 ILE 108 HG13 0.04 -0.01 0.07 -0.04 1.21 1.27 2jvkA9 ILE 108 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.81 2jvkA9 ILE 108 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 2jvkA9 ASP 109 H 0.06 0.14 0.03 -0.55 8.40 8.09 2jvkA9 ASP 109 HA 0.05 0.15 0.35 -0.75 4.63 4.43 2jvkA9 ASP 109 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 2jvkA9 ASP 109 HB3 0.06 -0.03 0.05 -0.04 2.70 2.74 2jvkA9 GLU 110 H 0.14 -0.07 -0.66 -0.55 8.60 7.47 2jvkA9 GLU 110 HA 0.17 0.16 0.41 -0.75 4.29 4.27 2jvkA9 GLU 110 HB2 0.17 0.06 0.04 -0.04 2.09 2.32 2jvkA9 GLU 110 HB3 0.25 -0.14 0.11 -0.04 1.99 2.16 2jvkA9 GLU 110 HG2 0.62 0.03 -0.21 -0.04 2.34 2.74 2jvkA9 GLU 110 HG3 0.23 0.07 0.03 -0.04 2.34 2.63 2jvkA9 ILE 111 H 0.14 0.35 -0.32 -0.55 8.25 7.86 2jvkA9 ILE 111 HA -0.23 0.02 0.42 -0.75 4.18 3.64 2jvkA9 ILE 111 HB -0.38 0.14 0.14 -0.04 1.89 1.74 2jvkA9 ILE 111 HG12 -0.72 -0.03 -0.04 -0.04 1.49 0.66 2jvkA9 ILE 111 HG13 -0.26 0.01 0.01 -0.04 1.21 0.93 2jvkA9 ILE 111 HG23 -0.26 0.11 0.05 -0.04 0.93 0.80 2jvkA9 ILE 111 HD13 -1.90 -0.02 -0.01 -0.04 0.88 -1.09 2jvkA9 ARG 112 H 0.13 0.50 -0.06 -0.55 8.46 8.48 2jvkA9 ARG 112 HA 0.51 0.06 0.37 -0.75 4.34 4.54 2jvkA9 ARG 112 HB2 0.11 0.07 -0.02 -0.04 1.90 2.02 2jvkA9 ARG 112 HB3 0.18 -0.03 -0.07 -0.04 1.80 1.83 2jvkA9 ARG 112 HG2 0.07 0.05 0.11 -0.04 1.67 1.86 2jvkA9 ARG 112 HG3 0.08 0.10 0.03 -0.04 1.67 1.84 2jvkA9 ARG 112 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 2jvkA9 ARG 112 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2jvkA9 ASP 113 H 0.14 0.34 -0.30 -0.55 8.40 8.03 2jvkA9 ASP 113 HA 0.09 0.07 0.27 -0.75 4.63 4.32 2jvkA9 ASP 113 HB2 0.09 0.04 0.13 -0.04 2.71 2.93 2jvkA9 ASP 113 HB3 0.14 -0.06 0.19 -0.04 2.70 2.92 2jvkA9 ALA 114 H 0.24 0.51 -0.20 -0.55 8.40 8.41 2jvkA9 ALA 114 HA 0.22 0.06 0.24 -0.75 4.34 4.11 2jvkA9 ALA 114 HB3 0.37 -0.01 0.09 -0.04 1.41 1.81 2jvkA9 VAL 115 H 0.19 0.47 -0.14 -0.55 8.24 8.21 2jvkA9 VAL 115 HA 0.08 0.03 0.34 -0.75 4.13 3.83 2jvkA9 VAL 115 HB -0.21 -0.02 0.07 -0.04 2.12 1.91 2jvkA9 VAL 115 HG13 -0.07 0.02 0.03 -0.04 0.97 0.91 2jvkA9 VAL 115 HG23 -0.54 0.06 -0.01 -0.04 0.95 0.42 2jvkA9 LYS 116 H 0.13 0.45 -0.36 -0.55 8.42 8.09 2jvkA9 LYS 116 HA 0.20 0.21 0.40 -0.75 4.32 4.38 2jvkA9 LYS 116 HB2 0.30 -0.13 0.11 -0.04 1.87 2.11 2jvkA9 LYS 116 HB3 0.15 0.14 0.14 -0.04 1.79 2.19 2jvkA9 LYS 116 HG2 0.10 0.28 -0.05 -0.04 1.46 1.76 2jvkA9 LYS 116 HG3 0.10 -0.05 -0.18 -0.04 1.46 1.28 2jvkA9 LYS 116 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.55 2jvkA9 LYS 116 HD3 0.07 -0.05 -0.44 -0.04 1.68 1.22 2jvkA9 LYS 116 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.96 2jvkA9 LYS 116 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 2jvkA9 LYS 117 H 0.15 0.34 -0.41 -0.55 8.42 7.95 2jvkA9 LYS 117 HA 0.03 0.14 0.78 -0.75 4.32 4.52 2jvkA9 LYS 117 HB2 0.08 0.06 0.07 -0.04 1.87 2.04 2jvkA9 LYS 117 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 2jvkA9 LYS 117 HG2 0.08 0.29 0.01 -0.04 1.46 1.80 2jvkA9 LYS 117 HG3 0.05 -0.14 -0.02 -0.04 1.46 1.31 2jvkA9 LYS 117 HD2 0.04 0.14 -0.09 -0.04 1.69 1.74 2jvkA9 LYS 117 HD3 0.04 -0.06 -0.06 -0.04 1.68 1.55 2jvkA9 LYS 117 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 2jvkA9 LYS 117 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jvkA9 TYR 118 H 0.19 0.12 -0.69 -0.55 8.29 7.36 2jvkA9 TYR 118 HA -0.01 0.14 0.88 -0.75 4.56 4.82 2jvkA9 TYR 118 HB2 -0.00 -0.01 0.19 -0.04 3.06 3.20 2jvkA9 TYR 118 HB3 -0.02 -0.02 -0.01 -0.04 2.98 2.88 2jvkA9 TYR 118 HD2 0.01 0.28 -0.08 -0.04 7.15 7.32 2jvkA9 TYR 118 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.69 2jvkA9 LEU 119 H 0.10 0.52 0.18 -0.55 8.37 8.63 2jvkA9 LEU 119 HA -0.01 0.25 0.92 -0.75 4.35 4.75 2jvkA9 LEU 119 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 2jvkA9 LEU 119 HB3 -0.11 -0.11 0.17 -0.04 1.64 1.54 2jvkA9 LEU 119 HG -0.07 0.41 0.03 -0.04 1.64 1.97 2jvkA9 LEU 119 HD13 -0.18 -0.05 -0.31 -0.04 0.93 0.36 2jvkA9 LEU 119 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 2jvkA9 PRO 120 HA 0.04 0.02 0.72 -0.51 4.44 4.70 2jvkA9 PRO 120 HB2 0.03 -0.06 -0.08 -0.04 2.28 2.13 2jvkA9 PRO 120 HB3 0.05 0.50 0.10 -0.04 2.02 2.64 2jvkA9 PRO 120 HG2 -0.01 -0.03 -0.02 -0.04 2.03 1.93 2jvkA9 PRO 120 HG3 0.00 0.06 -0.29 -0.04 2.03 1.76 2jvkA9 PRO 120 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2jvkA9 PRO 120 HD3 -0.01 0.45 -0.19 -0.04 3.65 3.87 2jvkA9 LEU 121 H 0.02 -0.07 0.19 -0.55 8.37 7.96 2jvkA9 LEU 121 HA -0.02 0.22 0.81 -0.75 4.35 4.61 2jvkA9 LEU 121 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 2jvkA9 LEU 121 HB3 -0.14 0.06 -0.11 -0.04 1.64 1.40 2jvkA9 LEU 121 HG -0.29 -0.11 -0.03 -0.04 1.64 1.17 2jvkA9 LEU 121 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2jvkA9 LEU 121 HD23 -0.85 -0.01 -0.16 -0.04 0.89 -0.17 2jvkA9 LYS 122 H 0.30 -0.14 0.07 -0.55 8.42 8.11 2jvkA9 LYS 122 HA 0.11 0.12 0.34 -0.75 4.32 4.14 2jvkA9 LYS 122 HB2 0.12 -0.03 0.05 -0.04 1.87 1.97 2jvkA9 LYS 122 HB3 0.12 0.21 0.21 -0.04 1.79 2.29 2jvkA9 LYS 122 HG2 0.42 -0.19 -0.30 -0.04 1.46 1.36 2jvkA9 LYS 122 HG3 0.25 0.12 0.18 -0.04 1.46 1.98 2jvkA9 LYS 122 HD2 0.22 0.47 0.01 -0.04 1.69 2.35 2jvkA9 LYS 122 HD3 0.12 -0.07 0.07 -0.04 1.68 1.76 2jvkA9 LYS 122 HE2 0.09 -0.07 -0.16 -0.04 2.99 2.80 2jvkA9 LYS 122 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 2jvkA9 SER 123 H 0.29 0.23 0.21 -0.55 8.46 8.64 2jvkA9 SER 123 HA -0.30 0.22 0.52 -0.75 4.49 4.18 2jvkA9 SER 123 HB2 -0.04 -0.07 0.24 -0.04 3.95 4.03 2jvkA9 SER 123 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2jvkA9 ASN 124 H 0.01 0.19 -0.27 -0.55 8.53 7.92 2jvkA9 ASN 124 HA 0.05 0.02 0.27 -0.75 4.76 4.34 2jvkA9 ASN 124 HB2 0.01 0.08 0.27 -0.04 2.88 3.20 2jvkA9 ASN 124 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 2jvkA9 ASN 124 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 2jvkA9 ASN 124 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 2jvkA9 LEU 125 H 0.01 0.49 0.22 -0.55 8.37 8.55 2jvkA9 LEU 125 HA 0.01 -0.11 0.40 -0.75 4.35 3.89 2jvkA9 LEU 125 HB2 0.04 0.20 -0.06 -0.04 1.64 1.77 2jvkA9 LEU 125 HB3 0.03 0.14 0.16 -0.04 1.64 1.94 2jvkA9 LEU 125 HG -0.00 -0.07 -0.01 -0.04 1.64 1.51 2jvkA9 LEU 125 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2jvkA9 LEU 125 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2jvkA9 GLU 126 H -0.01 0.01 0.06 -0.55 8.60 8.11 2jvkA9 GLU 126 HA -0.11 -0.03 0.30 -0.75 4.29 3.70 2jvkA9 GLU 126 HB2 -0.08 0.40 0.14 -0.04 2.09 2.50 2jvkA9 GLU 126 HB3 -0.19 -0.25 0.23 -0.04 1.99 1.73 2jvkA9 GLU 126 HG2 -0.05 -0.01 -0.25 -0.04 2.34 1.99 2jvkA9 GLU 126 HG3 -0.09 0.02 -0.03 -0.04 2.34 2.21 2jvkA9 HIS 127 H -0.49 0.06 0.12 -0.55 8.41 7.56 2jvkA9 HIS 127 HA -0.27 0.32 0.67 -0.75 4.63 4.59 2jvkA9 HIS 127 HB2 -0.10 -0.01 0.16 -0.04 3.26 3.27 2jvkA9 HIS 127 HB3 -0.06 0.07 -0.08 -0.04 3.20 3.08 2jvkA9 HIS 127 HD2 -0.07 -0.01 -0.12 -0.04 6.97 6.73 2jvkA9 HIS 127 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 2jvkA9 HIS 128 H -0.14 0.09 0.03 -0.55 8.41 7.84 2jvkA9 HIS 128 HA -0.02 0.03 0.59 -0.75 4.63 4.47 2jvkA9 HIS 128 HB2 -0.09 -0.06 0.13 -0.04 3.26 3.20 2jvkA9 HIS 128 HB3 -0.09 0.06 0.20 -0.04 3.20 3.33 2jvkA9 HIS 128 HD2 0.04 0.00 -0.11 -0.04 6.97 6.87 2jvkA9 HIS 128 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.69 2jvkA9 HIS 129 H -0.14 0.16 0.23 -0.55 8.41 8.10 2jvkA9 HIS 129 HA 0.01 0.25 0.76 -0.75 4.63 4.91 2jvkA9 HIS 129 HB2 -0.03 0.04 0.06 -0.04 3.26 3.30 2jvkA9 HIS 129 HB3 0.05 -0.31 0.22 -0.04 3.20 3.12 2jvkA9 HIS 129 HD2 0.06 0.05 0.05 -0.04 6.97 7.09 2jvkA9 HIS 129 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 2jvkA9 HIS 130 H 0.25 0.19 0.12 -0.55 8.41 8.43 2jvkA9 HIS 130 HA 0.07 0.14 0.46 -0.75 4.63 4.55 2jvkA9 HIS 130 HB2 0.04 0.04 0.07 -0.04 3.26 3.37 2jvkA9 HIS 130 HB3 0.05 0.03 0.02 -0.04 3.20 3.26 2jvkA9 HIS 130 HD2 0.08 0.07 -0.45 -0.04 6.97 6.63 2jvkA9 HIS 130 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2jvkA9 HIS 131 H 0.16 0.03 -0.25 -0.55 8.41 7.81 2jvkA9 HIS 131 HA 0.11 0.03 0.33 -0.75 4.63 4.34 2jvkA9 HIS 131 HB2 -0.09 0.19 0.37 -0.04 3.26 3.70 2jvkA9 HIS 131 HB3 0.16 0.02 0.10 -0.04 3.20 3.44 2jvkA9 HIS 131 HD2 0.06 -0.01 0.00 -0.04 6.97 6.98 2jvkA9 HIS 131 HE1 -0.09 -0.03 0.01 -0.04 7.75 7.59 2jvkA9 HIS 132 H 0.02 0.32 0.16 -0.55 8.41 8.37 2jvkA9 HIS 132 HA 0.26 0.07 0.05 -0.75 4.63 4.27 2jvkA9 HIS 132 HB2 0.08 -0.02 0.08 -0.04 3.26 3.36 2jvkA9 HIS 132 HB3 0.09 0.24 0.12 -0.04 3.20 3.61 2jvkA9 HIS 132 HD2 0.10 -0.10 -0.27 -0.04 6.97 6.65 2jvkA9 HIS 132 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70