============================================================================= 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 14.517 16.073 0.764 -99.200 -91.000 PHE 23 1.000 -4.470 10.460 -0.868 -99.200 -91.000 TYR 28 0.840 -7.083 6.749 1.642 -99.200 -91.000 PHE 31 1.000 3.843 8.405 10.391 -99.200 -91.000 TYR 84 0.840 6.192 -4.538 -13.319 -99.200 -91.000 HIS 101 0.900 0.625 -5.986 -10.036 -99.200 -91.000 PHE 102 1.000 2.524 1.812 -7.574 -99.200 -91.000 PHE 106 1.000 4.922 6.544 -6.965 -99.200 -91.000 TYR 118 0.840 -7.484 -2.302 -5.319 -99.200 -91.000 HIS 127 0.900 -19.818 13.058 -9.111 -99.200 -91.000 HIS 128 0.900 -20.762 9.971 -18.517 -99.200 -91.000 HIS 129 0.900 -28.143 11.098 -17.611 -99.200 -91.000 HIS 130 0.900 -27.184 17.570 -15.805 -99.200 -91.000 HIS 131 0.900 -28.811 10.367 -11.069 -99.200 -91.000 HIS 132 0.900 -35.512 14.998 -11.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvjA3 MET 1 HA 0.05 -0.11 0.12 -0.75 4.52 3.83 2jvjA3 MET 1 HB2 0.04 0.18 0.17 -0.04 2.15 2.49 2jvjA3 MET 1 HB3 0.02 -0.05 -0.01 -0.04 2.03 1.95 2jvjA3 MET 1 HG2 0.03 -0.41 0.17 -0.04 2.63 2.38 2jvjA3 MET 1 HG3 0.03 -0.01 0.10 -0.04 2.56 2.65 2jvjA3 MET 1 HE3 0.02 0.09 0.12 -0.04 2.10 2.28 2jvjA3 MET 2 H 0.02 0.05 0.05 -0.55 8.47 8.05 2jvjA3 MET 2 HA 0.01 -0.02 0.37 -0.75 4.52 4.13 2jvjA3 MET 2 HB2 0.00 -0.10 -0.07 -0.04 2.15 1.94 2jvjA3 MET 2 HB3 0.00 -0.00 0.05 -0.04 2.03 2.04 2jvjA3 MET 2 HG2 0.01 -0.02 0.06 -0.04 2.63 2.63 2jvjA3 MET 2 HG3 0.01 0.05 -0.06 -0.04 2.56 2.52 2jvjA3 MET 2 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2jvjA3 ASN 3 H 0.01 -0.01 0.22 -0.55 8.53 8.21 2jvjA3 ASN 3 HA 0.02 0.24 0.90 -0.75 4.76 5.18 2jvjA3 ASN 3 HB2 0.01 -0.01 0.10 -0.04 2.88 2.95 2jvjA3 ASN 3 HB3 0.01 -0.04 -0.11 -0.04 2.79 2.61 2jvjA3 ASN 3 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.91 2jvjA3 ASN 3 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 2jvjA3 GLU 4 H 0.02 0.04 0.15 -0.55 8.60 8.26 2jvjA3 GLU 4 HA 0.12 0.00 0.76 -0.75 4.29 4.42 2jvjA3 GLU 4 HB2 -0.12 -0.06 0.22 -0.04 2.09 2.09 2jvjA3 GLU 4 HB3 -0.13 -0.05 0.11 -0.04 1.99 1.88 2jvjA3 GLU 4 HG2 0.03 0.41 -0.03 -0.04 2.34 2.71 2jvjA3 GLU 4 HG3 -0.05 0.04 -0.62 -0.04 2.34 1.66 2jvjA3 LYS 5 H 0.18 0.22 0.21 -0.55 8.42 8.47 2jvjA3 LYS 5 HA 0.13 0.03 0.79 -0.75 4.32 4.53 2jvjA3 LYS 5 HB2 0.05 -0.43 0.08 -0.04 1.87 1.52 2jvjA3 LYS 5 HB3 0.07 0.19 -0.09 -0.04 1.79 1.92 2jvjA3 LYS 5 HG2 0.07 0.01 -0.28 -0.04 1.46 1.21 2jvjA3 LYS 5 HG3 0.04 0.22 -0.04 -0.04 1.46 1.64 2jvjA3 LYS 5 HD2 0.06 0.26 -0.87 -0.04 1.69 1.10 2jvjA3 LYS 5 HD3 0.04 -0.01 -0.35 -0.04 1.68 1.32 2jvjA3 LYS 5 HE2 0.02 0.27 -0.17 -0.04 2.99 3.07 2jvjA3 LYS 5 HE3 0.04 -0.19 -0.32 -0.04 2.99 2.48 2jvjA3 ILE 6 H 0.09 0.32 -0.21 -0.55 8.25 7.90 2jvjA3 ILE 6 HA -0.04 0.34 0.86 -0.75 4.18 4.60 2jvjA3 ILE 6 HB -0.03 -0.09 -0.14 -0.04 1.89 1.59 2jvjA3 ILE 6 HG12 -0.36 0.09 -0.10 -0.04 1.49 1.07 2jvjA3 ILE 6 HG13 -0.30 -0.13 -0.56 -0.04 1.21 0.18 2jvjA3 ILE 6 HG23 -0.09 -0.02 -0.35 -0.04 0.93 0.42 2jvjA3 ILE 6 HD13 -0.93 0.01 -0.16 -0.04 0.88 -0.24 2jvjA3 LEU 7 H -0.00 0.60 0.22 -0.55 8.37 8.64 2jvjA3 LEU 7 HA 0.09 0.12 1.05 -0.75 4.35 4.86 2jvjA3 LEU 7 HB2 0.02 0.11 -0.07 -0.04 1.64 1.66 2jvjA3 LEU 7 HB3 0.02 -0.11 0.12 -0.04 1.64 1.63 2jvjA3 LEU 7 HG 0.02 0.07 -0.04 -0.04 1.64 1.64 2jvjA3 LEU 7 HD13 0.06 -0.00 -0.35 -0.04 0.93 0.60 2jvjA3 LEU 7 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2jvjA3 ILE 8 H 0.08 0.60 0.19 -0.55 8.25 8.57 2jvjA3 ILE 8 HA 0.01 0.05 0.75 -0.75 4.18 4.24 2jvjA3 ILE 8 HB 0.05 0.15 0.21 -0.04 1.89 2.27 2jvjA3 ILE 8 HG12 0.07 -0.04 -0.07 -0.04 1.49 1.40 2jvjA3 ILE 8 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.04 2jvjA3 ILE 8 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.70 2jvjA3 ILE 8 HD13 0.07 -0.00 -0.19 -0.04 0.88 0.72 2jvjA3 VAL 9 H -0.00 0.61 0.26 -0.55 8.24 8.57 2jvjA3 VAL 9 HA 0.03 0.13 0.99 -0.75 4.13 4.53 2jvjA3 VAL 9 HB -0.01 -0.21 0.35 -0.04 2.12 2.21 2jvjA3 VAL 9 HG13 0.01 -0.03 -0.38 -0.04 0.97 0.53 2jvjA3 VAL 9 HG23 0.01 0.07 -0.15 -0.04 0.95 0.84 2jvjA3 ASP 10 H 0.04 0.54 0.16 -0.55 8.40 8.60 2jvjA3 ASP 10 HA 0.03 -0.02 0.38 -0.75 4.63 4.26 2jvjA3 ASP 10 HB2 0.06 0.02 0.00 -0.04 2.71 2.75 2jvjA3 ASP 10 HB3 0.03 0.22 -0.00 -0.04 2.70 2.90 2jvjA3 ASP 11 H 0.04 0.14 0.13 -0.55 8.40 8.16 2jvjA3 ASP 11 HA 0.05 0.06 0.47 -0.75 4.63 4.46 2jvjA3 ASP 11 HB2 0.03 0.09 0.24 -0.04 2.71 3.03 2jvjA3 ASP 11 HB3 0.04 -0.00 0.30 -0.04 2.70 2.99 2jvjA3 GLN 12 H 0.05 0.32 0.37 -0.55 8.47 8.66 2jvjA3 GLN 12 HA 0.08 0.21 0.90 -0.75 4.36 4.79 2jvjA3 GLN 12 HB2 0.06 -0.12 0.09 -0.04 2.15 2.15 2jvjA3 GLN 12 HB3 0.08 -0.20 0.12 -0.04 2.02 1.98 2jvjA3 GLN 12 HG2 0.08 0.04 -0.81 -0.04 2.40 1.67 2jvjA3 GLN 12 HG3 0.12 -0.03 -0.14 -0.04 2.39 2.29 2jvjA3 GLN 12 HE21 0.17 -0.01 -0.12 -0.04 6.97 6.97 2jvjA3 GLN 12 HE22 0.10 0.04 -0.05 -0.04 7.69 7.74 2jvjA3 TYR 13 H 0.18 0.19 0.17 -0.55 8.29 8.27 2jvjA3 TYR 13 HA 0.01 0.16 0.44 -0.75 4.56 4.42 2jvjA3 TYR 13 HB2 0.01 0.07 0.14 -0.04 3.06 3.24 2jvjA3 TYR 13 HB3 0.01 -0.09 0.19 -0.04 2.98 3.04 2jvjA3 TYR 13 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 2jvjA3 TYR 13 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 2jvjA3 GLY 14 H 0.03 -0.06 -0.02 -0.55 8.43 7.84 2jvjA3 GLY 14 HA2 -0.21 0.26 0.74 -0.51 4.01 4.29 2jvjA3 GLY 14 HA3 -0.28 0.13 0.23 -0.51 4.01 3.58 2jvjA3 ILE 15 H 0.02 0.02 0.02 -0.55 8.25 7.76 2jvjA3 ILE 15 HA 0.03 0.13 0.36 -0.75 4.18 3.95 2jvjA3 ILE 15 HB 0.10 0.03 0.08 -0.04 1.89 2.05 2jvjA3 ILE 15 HG12 0.06 -0.15 0.10 -0.04 1.49 1.46 2jvjA3 ILE 15 HG13 0.06 0.10 0.03 -0.04 1.21 1.36 2jvjA3 ILE 15 HG23 0.18 0.02 -0.09 -0.04 0.93 1.01 2jvjA3 ILE 15 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2jvjA3 ARG 16 H 0.03 0.08 -0.15 -0.55 8.46 7.88 2jvjA3 ARG 16 HA 0.05 0.09 0.26 -0.75 4.34 3.99 2jvjA3 ARG 16 HB2 -0.00 0.02 0.02 -0.04 1.90 1.90 2jvjA3 ARG 16 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2jvjA3 ARG 16 HG2 0.05 0.01 0.01 -0.04 1.67 1.70 2jvjA3 ARG 16 HG3 0.05 -0.08 0.08 -0.04 1.67 1.68 2jvjA3 ARG 16 HD2 0.05 -0.22 0.11 -0.04 3.22 3.11 2jvjA3 ARG 16 HD3 0.05 0.45 0.17 -0.04 3.22 3.85 2jvjA3 ILE 17 H -0.05 0.06 -0.59 -0.55 8.25 7.13 2jvjA3 ILE 17 HA -0.10 0.17 0.45 -0.75 4.18 3.95 2jvjA3 ILE 17 HB -0.11 -0.01 0.02 -0.04 1.89 1.75 2jvjA3 ILE 17 HG12 -0.15 0.02 0.06 -0.04 1.49 1.38 2jvjA3 ILE 17 HG13 -0.12 0.05 0.02 -0.04 1.21 1.12 2jvjA3 ILE 17 HG23 -0.11 0.07 -0.02 -0.04 0.93 0.82 2jvjA3 ILE 17 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.74 2jvjA3 LEU 18 H -0.03 0.44 -0.11 -0.55 8.37 8.12 2jvjA3 LEU 18 HA -0.04 0.06 0.53 -0.75 4.35 4.15 2jvjA3 LEU 18 HB2 0.02 0.14 0.21 -0.04 1.64 1.98 2jvjA3 LEU 18 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 2jvjA3 LEU 18 HG -0.02 0.37 -0.01 -0.04 1.64 1.93 2jvjA3 LEU 18 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2jvjA3 LEU 18 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2jvjA3 LEU 19 H 0.03 0.46 -0.31 -0.55 8.37 8.00 2jvjA3 LEU 19 HA 0.05 0.00 0.33 -0.75 4.35 3.98 2jvjA3 LEU 19 HB2 0.08 0.23 0.04 -0.04 1.64 1.95 2jvjA3 LEU 19 HB3 0.16 -0.02 -0.07 -0.04 1.64 1.67 2jvjA3 LEU 19 HG 0.13 -0.01 -0.07 -0.04 1.64 1.66 2jvjA3 LEU 19 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.11 2jvjA3 LEU 19 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 2jvjA3 ASN 20 H -0.01 0.13 -0.61 -0.55 8.53 7.48 2jvjA3 ASN 20 HA 0.03 0.08 0.57 -0.75 4.76 4.68 2jvjA3 ASN 20 HB2 -0.08 0.20 0.26 -0.04 2.88 3.22 2jvjA3 ASN 20 HB3 -0.08 -0.01 0.02 -0.04 2.79 2.67 2jvjA3 ASN 20 HD21 -0.68 -0.14 0.11 -0.04 7.03 6.27 2jvjA3 ASN 20 HD22 -0.30 -0.02 0.04 -0.04 7.74 7.42 2jvjA3 GLU 21 H -0.04 0.48 -0.01 -0.55 8.60 8.49 2jvjA3 GLU 21 HA -0.03 0.05 0.36 -0.75 4.29 3.92 2jvjA3 GLU 21 HB2 -0.05 0.07 0.19 -0.04 2.09 2.25 2jvjA3 GLU 21 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.92 2jvjA3 GLU 21 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 2jvjA3 GLU 21 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 2jvjA3 VAL 22 H -0.08 0.38 -0.30 -0.55 8.24 7.68 2jvjA3 VAL 22 HA -0.23 0.05 0.42 -0.75 4.13 3.62 2jvjA3 VAL 22 HB -0.48 0.03 0.13 -0.04 2.12 1.76 2jvjA3 VAL 22 HG13 -0.96 -0.02 -0.09 -0.04 0.97 -0.13 2jvjA3 VAL 22 HG23 -0.14 0.09 -0.02 -0.04 0.95 0.84 2jvjA3 PHE 23 H 0.03 0.54 -0.01 -0.55 8.34 8.34 2jvjA3 PHE 23 HA 0.05 0.12 0.85 -0.75 4.62 4.89 2jvjA3 PHE 23 HB2 0.16 0.10 0.07 -0.04 3.15 3.44 2jvjA3 PHE 23 HB3 0.30 -0.06 -0.05 -0.04 3.06 3.20 2jvjA3 PHE 23 HD2 0.09 -0.00 -0.03 -0.04 7.28 7.30 2jvjA3 PHE 23 HE2 0.09 -0.00 -0.10 -0.04 7.38 7.33 2jvjA3 PHE 23 HZ 0.10 -0.08 -0.02 -0.04 7.32 7.29 2jvjA3 ASN 24 H 0.14 0.32 0.26 -0.55 8.53 8.70 2jvjA3 ASN 24 HA 0.16 -0.21 -0.06 -0.75 4.76 3.90 2jvjA3 ASN 24 HB2 0.06 -0.08 0.29 -0.04 2.88 3.11 2jvjA3 ASN 24 HB3 0.03 0.04 0.08 -0.04 2.79 2.90 2jvjA3 ASN 24 HD21 0.09 0.47 -0.30 -0.04 7.03 7.25 2jvjA3 ASN 24 HD22 0.24 -0.03 -0.35 -0.04 7.74 7.56 2jvjA3 LYS 25 H 0.05 0.06 -0.35 -0.55 8.42 7.63 2jvjA3 LYS 25 HA 0.04 0.15 0.75 -0.75 4.32 4.51 2jvjA3 LYS 25 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 2jvjA3 LYS 25 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2jvjA3 LYS 25 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 2jvjA3 LYS 25 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2jvjA3 LYS 25 HD2 -0.02 0.10 0.06 -0.04 1.69 1.80 2jvjA3 LYS 25 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2jvjA3 LYS 25 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2jvjA3 LYS 25 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2jvjA3 GLU 26 H 0.05 -0.03 -0.01 -0.55 8.60 8.07 2jvjA3 GLU 26 HA 0.01 0.20 0.84 -0.75 4.29 4.59 2jvjA3 GLU 26 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 2jvjA3 GLU 26 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.87 2jvjA3 GLU 26 HG2 0.01 -0.01 0.14 -0.04 2.34 2.44 2jvjA3 GLU 26 HG3 0.04 0.01 0.12 -0.04 2.34 2.47 2jvjA3 GLY 27 H 0.13 0.06 0.33 -0.55 8.43 8.40 2jvjA3 GLY 27 HA2 -0.08 0.08 0.54 -0.51 4.01 4.03 2jvjA3 GLY 27 HA3 0.41 -0.12 0.37 -0.51 4.01 4.15 2jvjA3 TYR 28 H 0.24 0.42 -0.07 -0.55 8.29 8.33 2jvjA3 TYR 28 HA 0.02 0.16 0.37 -0.75 4.56 4.37 2jvjA3 TYR 28 HB2 -0.00 -0.12 -0.19 -0.04 3.06 2.70 2jvjA3 TYR 28 HB3 -0.02 -0.28 -0.21 -0.04 2.98 2.43 2jvjA3 TYR 28 HD2 -0.56 -0.12 -0.14 -0.04 7.15 6.29 2jvjA3 TYR 28 HE2 -0.39 -0.01 -0.07 -0.04 6.85 6.34 2jvjA3 GLN 29 H 0.23 -0.22 -0.23 -0.55 8.47 7.71 2jvjA3 GLN 29 HA 0.15 0.39 0.84 -0.75 4.36 4.99 2jvjA3 GLN 29 HB2 0.11 0.64 0.15 -0.04 2.15 3.01 2jvjA3 GLN 29 HB3 0.11 -0.42 0.32 -0.04 2.02 2.00 2jvjA3 GLN 29 HG2 0.08 0.10 -0.06 -0.04 2.40 2.48 2jvjA3 GLN 29 HG3 0.13 -0.19 0.06 -0.04 2.39 2.36 2jvjA3 GLN 29 HE21 0.11 -0.09 0.03 -0.04 6.97 6.98 2jvjA3 GLN 29 HE22 0.09 0.07 -0.00 -0.04 7.69 7.80 2jvjA3 THR 30 H 0.19 0.15 -0.30 -0.55 8.28 7.77 2jvjA3 THR 30 HA 0.12 0.26 0.33 -0.75 4.39 4.34 2jvjA3 THR 30 HB 0.13 -0.02 -0.15 -0.04 4.32 4.24 2jvjA3 THR 30 HG23 0.21 -0.03 -0.12 -0.04 1.22 1.24 2jvjA3 PHE 31 H 0.20 0.43 0.52 -0.55 8.34 8.93 2jvjA3 PHE 31 HA 0.03 0.21 0.96 -0.75 4.62 5.06 2jvjA3 PHE 31 HB2 0.03 0.21 0.10 -0.04 3.15 3.44 2jvjA3 PHE 31 HB3 0.02 -0.05 0.02 -0.04 3.06 3.00 2jvjA3 PHE 31 HD2 0.02 0.13 0.02 -0.04 7.28 7.41 2jvjA3 PHE 31 HE2 0.01 0.01 0.01 -0.04 7.38 7.38 2jvjA3 PHE 31 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 2jvjA3 GLN 32 H 0.07 0.18 0.16 -0.55 8.47 8.34 2jvjA3 GLN 32 HA 0.07 0.21 0.89 -0.75 4.36 4.77 2jvjA3 GLN 32 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 2jvjA3 GLN 32 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2jvjA3 GLN 32 HG2 -0.09 -0.18 -0.41 -0.04 2.40 1.68 2jvjA3 GLN 32 HG3 -0.16 0.04 -0.35 -0.04 2.39 1.89 2jvjA3 GLN 32 HE21 -0.16 0.06 0.01 -0.04 6.97 6.83 2jvjA3 GLN 32 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.55 2jvjA3 ALA 33 H 0.07 0.51 0.39 -0.55 8.40 8.83 2jvjA3 ALA 33 HA 0.09 0.15 0.93 -0.75 4.34 4.75 2jvjA3 ALA 33 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 2jvjA3 ALA 34 H 0.05 0.18 0.15 -0.55 8.40 8.23 2jvjA3 ALA 34 HA 0.04 0.14 0.75 -0.75 4.34 4.51 2jvjA3 ALA 34 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2jvjA3 ASN 35 H 0.03 0.08 0.13 -0.55 8.53 8.23 2jvjA3 ASN 35 HA 0.01 0.27 0.40 -0.75 4.76 4.68 2jvjA3 ASN 35 HB2 0.01 -0.37 0.03 -0.04 2.88 2.51 2jvjA3 ASN 35 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 2jvjA3 ASN 35 HD21 0.02 0.09 -0.05 -0.04 7.03 7.05 2jvjA3 ASN 35 HD22 0.01 -0.04 0.11 -0.04 7.74 7.78 2jvjA3 GLY 36 H 0.00 0.25 0.04 -0.55 8.43 8.18 2jvjA3 GLY 36 HA2 0.00 0.17 0.53 -0.51 4.01 4.20 2jvjA3 GLY 36 HA3 -0.00 0.12 0.29 -0.51 4.01 3.91 2jvjA3 LEU 37 H 0.00 0.03 -0.23 -0.55 8.37 7.62 2jvjA3 LEU 37 HA -0.00 0.22 0.48 -0.75 4.35 4.29 2jvjA3 LEU 37 HB2 0.00 -0.07 0.03 -0.04 1.64 1.57 2jvjA3 LEU 37 HB3 -0.00 0.13 -0.02 -0.04 1.64 1.71 2jvjA3 LEU 37 HG 0.00 -0.13 -0.01 -0.04 1.64 1.46 2jvjA3 LEU 37 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.90 2jvjA3 LEU 37 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 2jvjA3 GLN 38 H 0.01 -0.03 -0.24 -0.55 8.47 7.66 2jvjA3 GLN 38 HA 0.00 0.18 0.54 -0.75 4.36 4.33 2jvjA3 GLN 38 HB2 0.02 -0.03 0.15 -0.04 2.15 2.26 2jvjA3 GLN 38 HB3 0.03 -0.04 0.18 -0.04 2.02 2.16 2jvjA3 GLN 38 HG2 0.03 0.09 0.09 -0.04 2.40 2.57 2jvjA3 GLN 38 HG3 0.05 -0.07 0.10 -0.04 2.39 2.43 2jvjA3 GLN 38 HE21 0.07 0.08 0.04 -0.04 6.97 7.12 2jvjA3 GLN 38 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 2jvjA3 ALA 39 H 0.01 0.31 -0.35 -0.55 8.40 7.82 2jvjA3 ALA 39 HA 0.01 0.09 0.36 -0.75 4.34 4.04 2jvjA3 ALA 39 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 2jvjA3 LEU 40 H -0.01 0.28 -0.35 -0.55 8.37 7.75 2jvjA3 LEU 40 HA -0.02 0.08 0.39 -0.75 4.35 4.06 2jvjA3 LEU 40 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 2jvjA3 LEU 40 HB3 -0.01 0.11 0.09 -0.04 1.64 1.79 2jvjA3 LEU 40 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 2jvjA3 LEU 40 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2jvjA3 LEU 40 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jvjA3 ASP 41 H -0.02 0.38 -0.33 -0.55 8.40 7.88 2jvjA3 ASP 41 HA -0.03 0.07 0.42 -0.75 4.63 4.32 2jvjA3 ASP 41 HB2 -0.02 -0.05 0.27 -0.04 2.71 2.87 2jvjA3 ASP 41 HB3 -0.06 0.05 0.04 -0.04 2.70 2.69 2jvjA3 ILE 42 H -0.07 0.44 -0.24 -0.55 8.25 7.83 2jvjA3 ILE 42 HA -0.19 0.05 0.64 -0.75 4.18 3.93 2jvjA3 ILE 42 HB -0.09 0.11 0.06 -0.04 1.89 1.93 2jvjA3 ILE 42 HG12 -0.12 0.21 0.08 -0.04 1.49 1.62 2jvjA3 ILE 42 HG13 -0.19 -0.04 -0.01 -0.04 1.21 0.93 2jvjA3 ILE 42 HG23 -0.29 -0.00 0.03 -0.04 0.93 0.63 2jvjA3 ILE 42 HD13 -0.61 -0.00 -0.04 -0.04 0.88 0.19 2jvjA3 VAL 43 H -0.04 0.45 -0.17 -0.55 8.24 7.93 2jvjA3 VAL 43 HA -0.03 0.04 0.55 -0.75 4.13 3.93 2jvjA3 VAL 43 HB -0.02 0.04 0.18 -0.04 2.12 2.27 2jvjA3 VAL 43 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 2jvjA3 VAL 43 HG23 -0.01 0.08 -0.08 -0.04 0.95 0.90 2jvjA3 THR 44 H -0.04 0.38 -0.41 -0.55 8.28 7.66 2jvjA3 THR 44 HA -0.02 0.17 0.70 -0.75 4.39 4.48 2jvjA3 THR 44 HB -0.02 -0.04 0.01 -0.04 4.32 4.22 2jvjA3 THR 44 HG23 -0.03 -0.01 0.00 -0.04 1.22 1.14 2jvjA3 LYS 45 H -0.07 0.00 -0.31 -0.55 8.42 7.48 2jvjA3 LYS 45 HA -0.05 0.11 0.78 -0.75 4.32 4.41 2jvjA3 LYS 45 HB2 -0.15 -0.11 0.34 -0.04 1.87 1.90 2jvjA3 LYS 45 HB3 -0.15 -0.02 0.03 -0.04 1.79 1.61 2jvjA3 LYS 45 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 2jvjA3 LYS 45 HG3 -0.07 0.08 -0.00 -0.04 1.46 1.43 2jvjA3 LYS 45 HD2 -0.14 -0.07 -0.19 -0.04 1.69 1.25 2jvjA3 LYS 45 HD3 -0.19 -0.02 -0.03 -0.04 1.68 1.40 2jvjA3 LYS 45 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 2jvjA3 LYS 45 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2jvjA3 GLU 46 H -0.11 0.36 0.26 -0.55 8.60 8.56 2jvjA3 GLU 46 HA -0.04 0.15 0.61 -0.75 4.29 4.26 2jvjA3 GLU 46 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 2jvjA3 GLU 46 HB3 -0.00 0.06 -0.05 -0.04 1.99 1.96 2jvjA3 GLU 46 HG2 -0.25 -0.12 -0.02 -0.04 2.34 1.91 2jvjA3 GLU 46 HG3 -0.12 -0.02 -0.02 -0.04 2.34 2.14 2jvjA3 ARG 47 H -0.05 0.41 0.05 -0.55 8.46 8.32 2jvjA3 ARG 47 HA -0.02 0.07 0.40 -0.75 4.34 4.04 2jvjA3 ARG 47 HB2 -0.01 0.04 -0.51 -0.04 1.90 1.37 2jvjA3 ARG 47 HB3 -0.00 -0.05 0.23 -0.04 1.80 1.94 2jvjA3 ARG 47 HG2 -0.02 0.28 0.03 -0.04 1.67 1.93 2jvjA3 ARG 47 HG3 -0.01 -0.10 -0.04 -0.04 1.67 1.48 2jvjA3 ARG 47 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2jvjA3 ARG 47 HD3 -0.01 0.03 0.06 -0.04 3.22 3.26 2jvjA3 PRO 48 HA 0.03 0.08 0.31 -0.51 4.44 4.35 2jvjA3 PRO 48 HB2 0.01 0.02 -0.34 -0.04 2.28 1.93 2jvjA3 PRO 48 HB3 0.04 -0.11 -0.43 -0.04 2.02 1.48 2jvjA3 PRO 48 HG2 0.02 -0.09 -0.21 -0.04 2.03 1.71 2jvjA3 PRO 48 HG3 0.03 0.14 -0.15 -0.04 2.03 2.01 2jvjA3 PRO 48 HD2 -0.01 0.01 -0.06 -0.04 3.68 3.58 2jvjA3 PRO 48 HD3 -0.03 0.14 -0.12 -0.04 3.65 3.60 2jvjA3 ASP 49 H 0.02 0.28 0.11 -0.55 8.40 8.27 2jvjA3 ASP 49 HA 0.01 0.15 0.73 -0.75 4.63 4.77 2jvjA3 ASP 49 HB2 0.02 0.13 0.07 -0.04 2.71 2.89 2jvjA3 ASP 49 HB3 0.03 0.00 0.20 -0.04 2.70 2.89 2jvjA3 LEU 50 H -0.02 0.48 0.38 -0.55 8.37 8.66 2jvjA3 LEU 50 HA -0.03 0.36 1.15 -0.75 4.35 5.08 2jvjA3 LEU 50 HB2 -0.18 -0.16 0.10 -0.04 1.64 1.37 2jvjA3 LEU 50 HB3 -0.11 0.01 0.10 -0.04 1.64 1.60 2jvjA3 LEU 50 HG -0.29 -0.04 -0.00 -0.04 1.64 1.27 2jvjA3 LEU 50 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.88 2jvjA3 LEU 50 HD23 -0.09 -0.04 0.01 -0.04 0.89 0.73 2jvjA3 VAL 51 H -0.02 0.74 0.41 -0.55 8.24 8.82 2jvjA3 VAL 51 HA -0.02 0.08 1.06 -0.75 4.13 4.50 2jvjA3 VAL 51 HB -0.01 -0.13 0.08 -0.04 2.12 2.02 2jvjA3 VAL 51 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2jvjA3 VAL 51 HG23 -0.01 0.04 -0.38 -0.04 0.95 0.55 2jvjA3 LEU 52 H -0.02 0.93 0.26 -0.55 8.37 8.99 2jvjA3 LEU 52 HA -0.06 0.31 0.80 -0.75 4.35 4.64 2jvjA3 LEU 52 HB2 -0.02 0.01 0.02 -0.04 1.64 1.60 2jvjA3 LEU 52 HB3 -0.05 -0.11 0.02 -0.04 1.64 1.46 2jvjA3 LEU 52 HG -0.04 0.04 -0.20 -0.04 1.64 1.40 2jvjA3 LEU 52 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2jvjA3 LEU 52 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 2jvjA3 LEU 53 H -0.09 0.58 0.25 -0.55 8.37 8.55 2jvjA3 LEU 53 HA -0.03 0.19 1.07 -0.75 4.35 4.83 2jvjA3 LEU 53 HB2 -0.04 0.09 -0.12 -0.04 1.64 1.53 2jvjA3 LEU 53 HB3 -0.05 -0.09 -0.06 -0.04 1.64 1.40 2jvjA3 LEU 53 HG -0.02 0.00 -0.11 -0.04 1.64 1.47 2jvjA3 LEU 53 HD13 -0.02 -0.08 -0.18 -0.04 0.93 0.61 2jvjA3 LEU 53 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 2jvjA3 ASP 54 H -0.03 0.55 0.22 -0.55 8.40 8.59 2jvjA3 ASP 54 HA -0.06 0.04 0.81 -0.75 4.63 4.66 2jvjA3 ASP 54 HB2 -0.03 0.14 -0.02 -0.04 2.71 2.77 2jvjA3 ASP 54 HB3 -0.00 0.10 0.21 -0.04 2.70 2.97 2jvjA3 MET 55 H -0.03 0.14 0.12 -0.55 8.47 8.16 2jvjA3 MET 55 HA -0.01 0.08 0.88 -0.75 4.52 4.72 2jvjA3 MET 55 HB2 -0.02 -0.34 0.14 -0.04 2.15 1.89 2jvjA3 MET 55 HB3 -0.03 0.07 0.05 -0.04 2.03 2.09 2jvjA3 MET 55 HG2 -0.01 0.09 -0.11 -0.04 2.63 2.56 2jvjA3 MET 55 HG3 -0.02 0.06 0.03 -0.04 2.56 2.58 2jvjA3 MET 55 HE3 -0.02 0.04 -0.02 -0.04 2.10 2.06 2jvjA3 LYS 56 H -0.01 -0.02 -0.04 -0.55 8.42 7.79 2jvjA3 LYS 56 HA 0.00 0.22 0.66 -0.75 4.32 4.45 2jvjA3 LYS 56 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2jvjA3 LYS 56 HB3 0.01 0.10 0.19 -0.04 1.79 2.05 2jvjA3 LYS 56 HG2 0.01 0.09 0.06 -0.04 1.46 1.58 2jvjA3 LYS 56 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 2jvjA3 LYS 56 HD2 0.00 0.04 0.06 -0.04 1.69 1.75 2jvjA3 LYS 56 HD3 -0.01 -0.26 0.11 -0.04 1.68 1.48 2jvjA3 LYS 56 HE2 0.02 -0.10 -0.05 -0.04 2.99 2.83 2jvjA3 LYS 56 HE3 0.01 0.05 0.09 -0.04 2.99 3.10 2jvjA3 ILE 57 H 0.00 -0.08 -1.13 -0.55 8.25 6.49 2jvjA3 ILE 57 HA 0.02 0.07 0.44 -0.75 4.18 3.95 2jvjA3 ILE 57 HB 0.01 0.30 0.02 -0.04 1.89 2.18 2jvjA3 ILE 57 HG12 0.02 -0.22 0.08 -0.04 1.49 1.33 2jvjA3 ILE 57 HG13 0.02 -0.04 -0.32 -0.04 1.21 0.82 2jvjA3 ILE 57 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 2jvjA3 ILE 57 HD13 0.02 0.16 0.02 -0.04 0.88 1.05 2jvjA3 PRO 58 HA 0.01 0.03 0.47 -0.51 4.44 4.44 2jvjA3 PRO 58 HB2 0.02 0.00 0.17 -0.04 2.28 2.43 2jvjA3 PRO 58 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2jvjA3 PRO 58 HG2 0.03 0.01 0.18 -0.04 2.03 2.20 2jvjA3 PRO 58 HG3 0.02 0.09 0.16 -0.04 2.03 2.26 2jvjA3 PRO 58 HD2 0.03 -0.04 0.32 -0.04 3.68 3.94 2jvjA3 PRO 58 HD3 0.02 0.25 0.37 -0.04 3.65 4.26 2jvjA3 GLY 59 H 0.01 0.19 0.17 -0.55 8.43 8.25 2jvjA3 GLY 59 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 2jvjA3 GLY 59 HA3 0.01 0.13 0.95 -0.51 4.01 4.60 2jvjA3 MET 60 H 0.01 0.10 0.08 -0.55 8.47 8.11 2jvjA3 MET 60 HA 0.00 0.22 0.66 -0.75 4.52 4.65 2jvjA3 MET 60 HB2 0.00 -0.24 0.06 -0.04 2.15 1.94 2jvjA3 MET 60 HB3 0.00 0.02 0.05 -0.04 2.03 2.06 2jvjA3 MET 60 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 2jvjA3 MET 60 HG3 0.00 -0.06 0.02 -0.04 2.56 2.48 2jvjA3 MET 60 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 2jvjA3 ASP 61 H -0.00 0.19 0.13 -0.55 8.40 8.16 2jvjA3 ASP 61 HA -0.00 0.27 0.78 -0.75 4.63 4.92 2jvjA3 ASP 61 HB2 -0.01 -0.06 0.26 -0.04 2.71 2.86 2jvjA3 ASP 61 HB3 -0.01 0.02 0.15 -0.04 2.70 2.82 2jvjA3 GLY 62 H -0.01 0.51 0.29 -0.55 8.43 8.68 2jvjA3 GLY 62 HA2 -0.01 -0.07 0.26 -0.51 4.01 3.69 2jvjA3 GLY 62 HA3 -0.01 0.20 0.28 -0.51 4.01 3.97 2jvjA3 ILE 63 H -0.01 0.10 -0.34 -0.55 8.25 7.45 2jvjA3 ILE 63 HA -0.02 0.06 0.25 -0.75 4.18 3.71 2jvjA3 ILE 63 HB -0.02 -0.05 0.07 -0.04 1.89 1.85 2jvjA3 ILE 63 HG12 -0.02 0.09 -0.33 -0.04 1.49 1.19 2jvjA3 ILE 63 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 2jvjA3 ILE 63 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.89 2jvjA3 ILE 63 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 2jvjA3 GLU 64 H -0.01 0.25 -0.14 -0.55 8.60 8.15 2jvjA3 GLU 64 HA -0.01 0.10 0.25 -0.75 4.29 3.88 2jvjA3 GLU 64 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 2jvjA3 GLU 64 HB3 -0.01 0.06 0.06 -0.04 1.99 2.07 2jvjA3 GLU 64 HG2 -0.01 -0.12 0.09 -0.04 2.34 2.26 2jvjA3 GLU 64 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2jvjA3 ILE 65 H -0.01 0.22 -0.58 -0.55 8.25 7.34 2jvjA3 ILE 65 HA -0.01 0.11 0.35 -0.75 4.18 3.88 2jvjA3 ILE 65 HB -0.01 0.16 0.17 -0.04 1.89 2.16 2jvjA3 ILE 65 HG12 -0.00 -0.38 -0.24 -0.04 1.49 0.82 2jvjA3 ILE 65 HG13 -0.01 0.12 -0.16 -0.04 1.21 1.12 2jvjA3 ILE 65 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2jvjA3 ILE 65 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.64 2jvjA3 LEU 66 H -0.01 0.38 0.01 -0.55 8.37 8.20 2jvjA3 LEU 66 HA -0.01 0.07 0.45 -0.75 4.35 4.11 2jvjA3 LEU 66 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 2jvjA3 LEU 66 HB3 -0.02 -0.07 -0.00 -0.04 1.64 1.50 2jvjA3 LEU 66 HG -0.03 -0.06 -0.13 -0.04 1.64 1.38 2jvjA3 LEU 66 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2jvjA3 LEU 66 HD23 -0.02 0.11 -0.13 -0.04 0.89 0.81 2jvjA3 LYS 67 H -0.01 0.39 -0.22 -0.55 8.42 8.03 2jvjA3 LYS 67 HA -0.01 0.07 0.57 -0.75 4.32 4.20 2jvjA3 LYS 67 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 2jvjA3 LYS 67 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2jvjA3 LYS 67 HG2 -0.01 0.06 0.03 -0.04 1.46 1.49 2jvjA3 LYS 67 HG3 -0.01 0.31 0.08 -0.04 1.46 1.80 2jvjA3 LYS 67 HD2 -0.02 -0.07 -0.11 -0.04 1.69 1.45 2jvjA3 LYS 67 HD3 -0.01 -0.17 -0.37 -0.04 1.68 1.09 2jvjA3 LYS 67 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2jvjA3 LYS 67 HE3 -0.01 0.05 -0.17 -0.04 2.99 2.82 2jvjA3 ARG 68 H -0.01 0.48 -0.16 -0.55 8.46 8.22 2jvjA3 ARG 68 HA -0.01 0.06 0.40 -0.75 4.34 4.03 2jvjA3 ARG 68 HB2 -0.01 0.02 0.14 -0.04 1.90 2.02 2jvjA3 ARG 68 HB3 -0.01 0.10 0.22 -0.04 1.80 2.07 2jvjA3 ARG 68 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 2jvjA3 ARG 68 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 2jvjA3 ARG 68 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 2jvjA3 ARG 68 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2jvjA3 MET 69 H -0.01 0.43 -0.27 -0.55 8.47 8.08 2jvjA3 MET 69 HA -0.01 0.05 0.39 -0.75 4.52 4.21 2jvjA3 MET 69 HB2 -0.01 0.15 0.17 -0.04 2.15 2.43 2jvjA3 MET 69 HB3 -0.00 -0.01 -0.06 -0.04 2.03 1.91 2jvjA3 MET 69 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.53 2jvjA3 MET 69 HG3 -0.01 0.37 -0.06 -0.04 2.56 2.83 2jvjA3 MET 69 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.86 2jvjA3 LYS 70 H -0.00 0.55 -0.09 -0.55 8.42 8.32 2jvjA3 LYS 70 HA 0.00 -0.14 0.55 -0.75 4.32 3.98 2jvjA3 LYS 70 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2jvjA3 LYS 70 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 2jvjA3 LYS 70 HG2 -0.00 0.20 -0.23 -0.04 1.46 1.39 2jvjA3 LYS 70 HG3 0.00 -0.16 -0.02 -0.04 1.46 1.24 2jvjA3 LYS 70 HD2 -0.00 0.22 0.37 -0.04 1.69 2.24 2jvjA3 LYS 70 HD3 -0.00 -0.24 0.15 -0.04 1.68 1.55 2jvjA3 LYS 70 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2jvjA3 LYS 70 HE3 0.00 -0.12 -0.14 -0.04 2.99 2.69 2jvjA3 VAL 71 H -0.00 0.27 -0.57 -0.55 8.24 7.39 2jvjA3 VAL 71 HA -0.00 0.04 0.49 -0.75 4.13 3.91 2jvjA3 VAL 71 HB -0.00 -0.03 0.26 -0.04 2.12 2.31 2jvjA3 VAL 71 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 2jvjA3 VAL 71 HG23 -0.00 -0.03 -0.02 -0.04 0.95 0.85 2jvjA3 ILE 72 H -0.00 0.30 -0.25 -0.55 8.25 7.74 2jvjA3 ILE 72 HA -0.00 0.07 0.60 -0.75 4.18 4.10 2jvjA3 ILE 72 HB -0.00 0.02 0.14 -0.04 1.89 2.00 2jvjA3 ILE 72 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.33 2jvjA3 ILE 72 HG13 -0.01 0.39 0.04 -0.04 1.21 1.59 2jvjA3 ILE 72 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2jvjA3 ILE 72 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.71 2jvjA3 ASP 73 H -0.00 0.33 0.06 -0.55 8.40 8.24 2jvjA3 ASP 73 HA -0.00 0.24 0.69 -0.75 4.63 4.80 2jvjA3 ASP 73 HB2 -0.00 0.09 0.04 -0.04 2.71 2.79 2jvjA3 ASP 73 HB3 -0.00 -0.32 0.19 -0.04 2.70 2.52 2jvjA3 GLU 74 H 0.00 0.05 0.25 -0.55 8.60 8.35 2jvjA3 GLU 74 HA 0.00 0.05 0.41 -0.75 4.29 4.00 2jvjA3 GLU 74 HB2 -0.00 0.26 0.22 -0.04 2.09 2.52 2jvjA3 GLU 74 HB3 0.00 -0.08 0.18 -0.04 1.99 2.05 2jvjA3 GLU 74 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 2jvjA3 GLU 74 HG3 -0.00 -0.04 -0.62 -0.04 2.34 1.64 2jvjA3 ASN 75 H 0.00 -0.24 -0.35 -0.55 8.53 7.40 2jvjA3 ASN 75 HA 0.00 0.21 0.83 -0.75 4.76 5.05 2jvjA3 ASN 75 HB2 -0.00 -0.02 -0.09 -0.04 2.88 2.73 2jvjA3 ASN 75 HB3 -0.00 0.00 -0.02 -0.04 2.79 2.72 2jvjA3 ASN 75 HD21 -0.00 0.28 -0.22 -0.04 7.03 7.05 2jvjA3 ASN 75 HD22 -0.00 -0.03 -0.10 -0.04 7.74 7.57 2jvjA3 ILE 76 H 0.00 -0.26 0.05 -0.55 8.25 7.49 2jvjA3 ILE 76 HA 0.00 0.18 0.47 -0.75 4.18 4.09 2jvjA3 ILE 76 HB -0.00 0.04 0.07 -0.04 1.89 1.97 2jvjA3 ILE 76 HG12 -0.00 -0.10 -0.46 -0.04 1.49 0.89 2jvjA3 ILE 76 HG13 -0.00 0.21 -0.09 -0.04 1.21 1.29 2jvjA3 ILE 76 HG23 0.00 -0.08 -0.14 -0.04 0.93 0.67 2jvjA3 ILE 76 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.64 2jvjA3 ARG 77 H 0.00 0.62 0.35 -0.55 8.46 8.88 2jvjA3 ARG 77 HA 0.04 0.09 0.58 -0.75 4.34 4.29 2jvjA3 ARG 77 HB2 0.02 -0.12 0.30 -0.04 1.90 2.06 2jvjA3 ARG 77 HB3 0.09 -0.05 0.07 -0.04 1.80 1.87 2jvjA3 ARG 77 HG2 0.00 0.09 0.17 -0.04 1.67 1.89 2jvjA3 ARG 77 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 2jvjA3 ARG 77 HD2 0.02 -0.09 -0.00 -0.04 3.22 3.10 2jvjA3 ARG 77 HD3 0.01 0.32 -0.07 -0.04 3.22 3.44 2jvjA3 VAL 78 H 0.03 0.31 0.19 -0.55 8.24 8.22 2jvjA3 VAL 78 HA -0.00 0.02 0.63 -0.75 4.13 4.02 2jvjA3 VAL 78 HB -0.01 -0.05 -0.03 -0.04 2.12 2.00 2jvjA3 VAL 78 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.87 2jvjA3 VAL 78 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 2jvjA3 ILE 79 H -0.02 0.61 0.40 -0.55 8.25 8.69 2jvjA3 ILE 79 HA -0.02 0.12 0.99 -0.75 4.18 4.52 2jvjA3 ILE 79 HB -0.02 0.21 0.23 -0.04 1.89 2.27 2jvjA3 ILE 79 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.37 2jvjA3 ILE 79 HG13 -0.10 -0.05 0.07 -0.04 1.21 1.08 2jvjA3 ILE 79 HG23 0.05 0.02 -0.22 -0.04 0.93 0.74 2jvjA3 ILE 79 HD13 0.06 0.01 -0.36 -0.04 0.88 0.55 2jvjA3 ILE 80 H -0.05 0.84 0.18 -0.55 8.25 8.68 2jvjA3 ILE 80 HA -0.13 0.07 0.87 -0.75 4.18 4.24 2jvjA3 ILE 80 HB -0.05 0.00 -0.12 -0.04 1.89 1.68 2jvjA3 ILE 80 HG12 -0.06 -0.07 -0.27 -0.04 1.49 1.05 2jvjA3 ILE 80 HG13 -0.10 -0.30 -0.23 -0.04 1.21 0.54 2jvjA3 ILE 80 HG23 0.05 0.01 -0.20 -0.04 0.93 0.74 2jvjA3 ILE 80 HD13 -0.02 0.03 -0.41 -0.04 0.88 0.43 2jvjA3 MET 81 H -0.27 0.48 0.24 -0.55 8.47 8.37 2jvjA3 MET 81 HA -1.46 0.37 0.97 -0.75 4.52 3.65 2jvjA3 MET 81 HB2 -0.51 -0.01 0.11 -0.04 2.15 1.70 2jvjA3 MET 81 HB3 -0.60 -0.00 -0.09 -0.04 2.03 1.29 2jvjA3 MET 81 HG2 -0.19 0.00 -0.47 -0.04 2.63 1.94 2jvjA3 MET 81 HG3 -0.14 -0.04 -0.33 -0.04 2.56 2.00 2jvjA3 MET 81 HE3 -0.07 -0.01 -0.13 -0.04 2.10 1.85 2jvjA3 THR 82 H -0.20 0.01 -0.20 -0.55 8.28 7.33 2jvjA3 THR 82 HA -0.05 0.23 0.87 -0.75 4.39 4.69 2jvjA3 THR 82 HB -0.06 0.08 0.33 -0.04 4.32 4.63 2jvjA3 THR 82 HG23 -0.05 0.07 -0.09 -0.04 1.22 1.11 2jvjA3 ALA 83 H -0.02 0.02 0.12 -0.55 8.40 7.97 2jvjA3 ALA 83 HA 0.06 0.11 0.40 -0.75 4.34 4.15 2jvjA3 ALA 83 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2jvjA3 TYR 84 H 0.34 0.27 0.25 -0.55 8.29 8.61 2jvjA3 TYR 84 HA -0.08 0.13 0.35 -0.75 4.56 4.20 2jvjA3 TYR 84 HB2 0.13 0.10 0.03 -0.04 3.06 3.29 2jvjA3 TYR 84 HB3 0.06 -0.00 -0.00 -0.04 2.98 3.00 2jvjA3 TYR 84 HD2 0.08 0.03 -0.00 -0.04 7.15 7.22 2jvjA3 TYR 84 HE2 0.05 0.06 -0.04 -0.04 6.85 6.88 2jvjA3 GLY 85 H -0.44 0.06 -0.35 -0.55 8.43 7.14 2jvjA3 GLY 85 HA2 -0.34 0.22 0.63 -0.51 4.01 4.01 2jvjA3 GLY 85 HA3 -0.34 0.08 0.29 -0.51 4.01 3.53 2jvjA3 GLU 86 H -0.14 0.39 -0.65 -0.55 8.60 7.65 2jvjA3 GLU 86 HA -0.09 0.08 0.67 -0.75 4.29 4.20 2jvjA3 GLU 86 HB2 -0.07 0.31 0.16 -0.04 2.09 2.45 2jvjA3 GLU 86 HB3 -0.06 0.01 0.00 -0.04 1.99 1.90 2jvjA3 GLU 86 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 2jvjA3 GLU 86 HG3 -0.05 -0.14 0.15 -0.04 2.34 2.27 2jvjA3 LEU 87 H -0.16 0.32 -0.37 -0.55 8.37 7.61 2jvjA3 LEU 87 HA -0.10 0.06 0.54 -0.75 4.35 4.10 2jvjA3 LEU 87 HB2 -0.14 0.08 0.07 -0.04 1.64 1.62 2jvjA3 LEU 87 HB3 -0.30 0.05 0.10 -0.04 1.64 1.45 2jvjA3 LEU 87 HG -0.22 0.14 0.12 -0.04 1.64 1.64 2jvjA3 LEU 87 HD13 -0.09 0.00 -0.24 -0.04 0.93 0.57 2jvjA3 LEU 87 HD23 -0.39 -0.01 0.03 -0.04 0.89 0.48 2jvjA3 ASP 88 H -0.10 0.09 -0.66 -0.55 8.40 7.18 2jvjA3 ASP 88 HA -0.05 0.19 0.57 -0.75 4.63 4.59 2jvjA3 ASP 88 HB2 -0.07 0.02 0.06 -0.04 2.71 2.69 2jvjA3 ASP 88 HB3 -0.07 -0.04 0.15 -0.04 2.70 2.70 2jvjA3 MET 89 H -0.06 0.01 -0.02 -0.55 8.47 7.85 2jvjA3 MET 89 HA -0.03 0.19 0.44 -0.75 4.52 4.37 2jvjA3 MET 89 HB2 -0.04 0.04 0.06 -0.04 2.15 2.17 2jvjA3 MET 89 HB3 -0.04 -0.11 0.19 -0.04 2.03 2.03 2jvjA3 MET 89 HG2 -0.03 0.00 -0.30 -0.04 2.63 2.27 2jvjA3 MET 89 HG3 -0.02 0.06 -0.04 -0.04 2.56 2.52 2jvjA3 MET 89 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.04 2jvjA3 ALA 90 H -0.05 0.37 0.17 -0.55 8.40 8.34 2jvjA3 ALA 90 HA -0.03 0.03 0.17 -0.75 4.34 3.76 2jvjA3 ALA 90 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 2jvjA3 GLN 91 H -0.04 0.23 -0.30 -0.55 8.47 7.81 2jvjA3 GLN 91 HA -0.02 -0.11 0.31 -0.75 4.36 3.79 2jvjA3 GLN 91 HB2 -0.03 0.04 0.16 -0.04 2.15 2.28 2jvjA3 GLN 91 HB3 -0.04 0.14 0.12 -0.04 2.02 2.20 2jvjA3 GLN 91 HG2 -0.02 -0.02 -0.18 -0.04 2.40 2.14 2jvjA3 GLN 91 HG3 -0.01 0.08 -0.30 -0.04 2.39 2.12 2jvjA3 GLN 91 HE21 0.00 0.15 0.08 -0.04 6.97 7.17 2jvjA3 GLN 91 HE22 0.01 -0.07 0.05 -0.04 7.69 7.63 2jvjA3 GLU 92 H -0.03 0.22 -0.34 -0.55 8.60 7.91 2jvjA3 GLU 92 HA -0.01 0.14 0.21 -0.75 4.29 3.87 2jvjA3 GLU 92 HB2 -0.02 0.08 0.03 -0.04 2.09 2.14 2jvjA3 GLU 92 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 2jvjA3 GLU 92 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2jvjA3 GLU 92 HG3 -0.02 0.11 0.07 -0.04 2.34 2.45 2jvjA3 SER 93 H -0.02 0.24 -0.59 -0.55 8.46 7.55 2jvjA3 SER 93 HA -0.01 -0.00 0.30 -0.75 4.49 4.02 2jvjA3 SER 93 HB2 -0.02 0.12 0.02 -0.04 3.95 4.03 2jvjA3 SER 93 HB3 -0.02 0.06 0.00 -0.04 3.93 3.94 2jvjA3 LYS 94 H -0.01 0.26 -0.60 -0.55 8.42 7.51 2jvjA3 LYS 94 HA -0.01 0.21 0.94 -0.75 4.32 4.71 2jvjA3 LYS 94 HB2 -0.01 -0.04 -0.14 -0.04 1.87 1.64 2jvjA3 LYS 94 HB3 -0.01 -0.25 0.17 -0.04 1.79 1.66 2jvjA3 LYS 94 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 2jvjA3 LYS 94 HG3 -0.00 0.02 -0.15 -0.04 1.46 1.28 2jvjA3 LYS 94 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2jvjA3 LYS 94 HD3 -0.01 0.09 0.08 -0.04 1.68 1.80 2jvjA3 LYS 94 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2jvjA3 LYS 94 HE3 -0.01 -0.07 -0.10 -0.04 2.99 2.78 2jvjA3 GLU 95 H -0.01 -0.07 0.06 -0.55 8.60 8.04 2jvjA3 GLU 95 HA -0.00 0.23 0.77 -0.75 4.29 4.53 2jvjA3 GLU 95 HB2 -0.00 0.11 -0.17 -0.04 2.09 1.98 2jvjA3 GLU 95 HB3 -0.00 -0.18 0.10 -0.04 1.99 1.86 2jvjA3 GLU 95 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2jvjA3 GLU 95 HG3 0.00 0.01 -0.20 -0.04 2.34 2.12 2jvjA3 LEU 96 H 0.00 0.10 0.15 -0.55 8.37 8.07 2jvjA3 LEU 96 HA 0.01 0.19 0.56 -0.75 4.35 4.36 2jvjA3 LEU 96 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2jvjA3 LEU 96 HB3 0.02 0.00 -0.08 -0.04 1.64 1.53 2jvjA3 LEU 96 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 2jvjA3 LEU 96 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 2jvjA3 LEU 96 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 2jvjA3 GLY 97 H -0.00 -0.08 -0.01 -0.55 8.43 7.79 2jvjA3 GLY 97 HA2 -0.01 0.07 0.23 -0.51 4.01 3.79 2jvjA3 GLY 97 HA3 -0.01 0.02 0.55 -0.51 4.01 4.05 2jvjA3 ALA 98 H 0.00 0.76 0.04 -0.55 8.40 8.66 2jvjA3 ALA 98 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2jvjA3 ALA 98 HB3 -0.01 -0.00 -0.29 -0.04 1.41 1.06 2jvjA3 LEU 99 H 0.03 0.79 0.26 -0.55 8.37 8.90 2jvjA3 LEU 99 HA 0.07 0.16 0.58 -0.75 4.35 4.41 2jvjA3 LEU 99 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 2jvjA3 LEU 99 HB3 0.06 0.00 0.17 -0.04 1.64 1.84 2jvjA3 LEU 99 HG 0.06 -0.03 0.06 -0.04 1.64 1.69 2jvjA3 LEU 99 HD13 0.20 0.01 -0.04 -0.04 0.93 1.05 2jvjA3 LEU 99 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 2jvjA3 THR 100 H -0.18 0.11 0.15 -0.55 8.28 7.81 2jvjA3 THR 100 HA -0.24 0.07 0.47 -0.75 4.39 3.94 2jvjA3 THR 100 HB -0.24 -0.06 0.08 -0.04 4.32 4.06 2jvjA3 THR 100 HG23 -0.23 0.03 -0.02 -0.04 1.22 0.96 2jvjA3 HIS 101 H -0.49 0.17 0.27 -0.55 8.41 7.81 2jvjA3 HIS 101 HA -0.08 0.45 1.08 -0.75 4.63 5.32 2jvjA3 HIS 101 HB2 0.08 -0.17 0.05 -0.04 3.26 3.18 2jvjA3 HIS 101 HB3 -0.00 0.04 -0.08 -0.04 3.20 3.12 2jvjA3 HIS 101 HD2 0.18 -0.10 -0.07 -0.04 6.97 6.94 2jvjA3 HIS 101 HE1 0.02 0.04 0.04 -0.04 7.75 7.81 2jvjA3 PHE 102 H -0.12 0.30 0.12 -0.55 8.34 8.09 2jvjA3 PHE 102 HA -0.17 -0.05 0.44 -0.75 4.62 4.08 2jvjA3 PHE 102 HB2 -0.05 -0.09 0.06 -0.04 3.15 3.04 2jvjA3 PHE 102 HB3 -0.11 0.27 0.20 -0.04 3.06 3.39 2jvjA3 PHE 102 HD2 -0.03 0.07 -0.37 -0.04 7.28 6.91 2jvjA3 PHE 102 HE2 -0.61 -0.03 -0.15 -0.04 7.38 6.55 2jvjA3 PHE 102 HZ -0.44 -0.05 -0.14 -0.04 7.32 6.65 2jvjA3 ALA 103 H -0.12 0.14 0.12 -0.55 8.40 7.99 2jvjA3 ALA 103 HA 0.06 0.34 0.74 -0.75 4.34 4.73 2jvjA3 ALA 103 HB3 0.27 0.01 0.07 -0.04 1.41 1.71 2jvjA3 LYS 104 H 0.19 0.03 -0.11 -0.55 8.42 7.97 2jvjA3 LYS 104 HA 0.09 0.22 0.77 -0.75 4.32 4.65 2jvjA3 LYS 104 HB2 0.03 0.13 0.02 -0.04 1.87 2.01 2jvjA3 LYS 104 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.73 2jvjA3 LYS 104 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 2jvjA3 LYS 104 HG3 0.07 -0.21 0.06 -0.04 1.46 1.34 2jvjA3 LYS 104 HD2 0.14 -0.10 -0.56 -0.04 1.69 1.12 2jvjA3 LYS 104 HD3 0.02 0.13 -0.23 -0.04 1.68 1.56 2jvjA3 LYS 104 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2jvjA3 LYS 104 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2jvjA3 PRO 105 HA -0.09 -0.03 0.42 -0.51 4.44 4.23 2jvjA3 PRO 105 HB2 -0.05 0.06 0.13 -0.04 2.28 2.38 2jvjA3 PRO 105 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 2jvjA3 PRO 105 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 2jvjA3 PRO 105 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2jvjA3 PRO 105 HD2 0.02 0.12 0.16 -0.04 3.68 3.95 2jvjA3 PRO 105 HD3 0.04 0.15 0.22 -0.04 3.65 4.02 2jvjA3 PHE 106 H -0.30 0.10 0.23 -0.55 8.34 7.81 2jvjA3 PHE 106 HA -0.10 0.16 0.43 -0.75 4.62 4.35 2jvjA3 PHE 106 HB2 -0.27 0.02 -0.09 -0.04 3.15 2.77 2jvjA3 PHE 106 HB3 -0.27 0.09 -0.00 -0.04 3.06 2.83 2jvjA3 PHE 106 HD2 0.15 0.21 -0.17 -0.04 7.28 7.42 2jvjA3 PHE 106 HE2 0.11 0.01 -0.10 -0.04 7.38 7.36 2jvjA3 PHE 106 HZ 0.10 -0.04 -0.08 -0.04 7.32 7.26 2jvjA3 ASP 107 H -0.95 -0.01 -0.02 -0.55 8.40 6.88 2jvjA3 ASP 107 HA -0.22 -0.01 0.37 -0.75 4.63 4.01 2jvjA3 ASP 107 HB2 -0.10 0.08 -0.07 -0.04 2.71 2.57 2jvjA3 ASP 107 HB3 -0.03 0.21 0.41 -0.04 2.70 3.25 2jvjA3 ILE 108 H 0.02 0.19 0.10 -0.55 8.25 8.01 2jvjA3 ILE 108 HA 0.23 0.08 0.24 -0.75 4.18 3.97 2jvjA3 ILE 108 HB 0.06 0.07 0.01 -0.04 1.89 1.99 2jvjA3 ILE 108 HG12 0.01 0.06 -0.14 -0.04 1.49 1.38 2jvjA3 ILE 108 HG13 -0.01 0.10 -0.04 -0.04 1.21 1.22 2jvjA3 ILE 108 HG23 0.08 0.01 0.02 -0.04 0.93 1.00 2jvjA3 ILE 108 HD13 -0.01 -0.03 0.06 -0.04 0.88 0.87 2jvjA3 ASP 109 H 0.03 0.08 -0.32 -0.55 8.40 7.64 2jvjA3 ASP 109 HA 0.04 0.09 0.32 -0.75 4.63 4.33 2jvjA3 ASP 109 HB2 0.01 -0.00 0.07 -0.04 2.71 2.74 2jvjA3 ASP 109 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 2jvjA3 GLU 110 H 0.04 0.24 -0.23 -0.55 8.60 8.10 2jvjA3 GLU 110 HA -0.01 0.05 0.42 -0.75 4.29 3.99 2jvjA3 GLU 110 HB2 -0.01 0.10 0.18 -0.04 2.09 2.33 2jvjA3 GLU 110 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2jvjA3 GLU 110 HG2 -0.06 -0.05 0.09 -0.04 2.34 2.28 2jvjA3 GLU 110 HG3 -0.06 0.05 0.07 -0.04 2.34 2.36 2jvjA3 ILE 111 H 0.09 0.25 -0.54 -0.55 8.25 7.50 2jvjA3 ILE 111 HA -0.08 0.05 0.37 -0.75 4.18 3.77 2jvjA3 ILE 111 HB 0.18 0.23 0.15 -0.04 1.89 2.41 2jvjA3 ILE 111 HG12 0.23 0.10 -0.19 -0.04 1.49 1.58 2jvjA3 ILE 111 HG13 0.08 -0.07 -0.12 -0.04 1.21 1.05 2jvjA3 ILE 111 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 2jvjA3 ILE 111 HD13 -0.40 0.00 -0.14 -0.04 0.88 0.30 2jvjA3 ARG 112 H 0.17 0.56 -0.01 -0.55 8.46 8.63 2jvjA3 ARG 112 HA 0.55 0.02 0.35 -0.75 4.34 4.51 2jvjA3 ARG 112 HB2 0.13 0.11 0.14 -0.04 1.90 2.23 2jvjA3 ARG 112 HB3 0.26 0.02 0.01 -0.04 1.80 2.05 2jvjA3 ARG 112 HG2 0.10 -0.04 -0.01 -0.04 1.67 1.68 2jvjA3 ARG 112 HG3 0.10 0.12 -0.03 -0.04 1.67 1.82 2jvjA3 ARG 112 HD2 -0.04 0.06 -0.03 -0.04 3.22 3.17 2jvjA3 ARG 112 HD3 -0.10 -0.06 -0.08 -0.04 3.22 2.95 2jvjA3 ASP 113 H 0.08 0.59 -0.17 -0.55 8.40 8.34 2jvjA3 ASP 113 HA 0.07 0.05 0.29 -0.75 4.63 4.29 2jvjA3 ASP 113 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2jvjA3 ASP 113 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2jvjA3 ALA 114 H -0.00 0.51 -0.22 -0.55 8.40 8.14 2jvjA3 ALA 114 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2jvjA3 ALA 114 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2jvjA3 VAL 115 H -0.00 0.70 -0.07 -0.55 8.24 8.32 2jvjA3 VAL 115 HA 0.04 0.01 0.52 -0.75 4.13 3.94 2jvjA3 VAL 115 HB -0.21 -0.01 0.04 -0.04 2.12 1.91 2jvjA3 VAL 115 HG13 -0.19 0.01 -0.00 -0.04 0.97 0.75 2jvjA3 VAL 115 HG23 -0.13 0.07 0.01 -0.04 0.95 0.86 2jvjA3 LYS 116 H 0.07 0.49 -0.28 -0.55 8.42 8.14 2jvjA3 LYS 116 HA 0.07 0.06 0.50 -0.75 4.32 4.19 2jvjA3 LYS 116 HB2 0.09 0.11 0.11 -0.04 1.87 2.14 2jvjA3 LYS 116 HB3 0.07 -0.07 0.08 -0.04 1.79 1.83 2jvjA3 LYS 116 HG2 0.15 -0.02 0.02 -0.04 1.46 1.57 2jvjA3 LYS 116 HG3 0.15 -0.08 -0.03 -0.04 1.46 1.46 2jvjA3 LYS 116 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 2jvjA3 LYS 116 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.73 2jvjA3 LYS 116 HE2 0.06 -0.01 0.04 -0.04 2.99 3.05 2jvjA3 LYS 116 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 2jvjA3 LYS 117 H 0.06 0.20 -0.49 -0.55 8.42 7.64 2jvjA3 LYS 117 HA 0.04 0.09 0.88 -0.75 4.32 4.57 2jvjA3 LYS 117 HB2 0.04 0.06 0.18 -0.04 1.87 2.11 2jvjA3 LYS 117 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 2jvjA3 LYS 117 HG2 0.03 0.07 -0.07 -0.04 1.46 1.45 2jvjA3 LYS 117 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 2jvjA3 LYS 117 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2jvjA3 LYS 117 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 2jvjA3 LYS 117 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2jvjA3 LYS 117 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2jvjA3 TYR 118 H 0.13 0.47 0.07 -0.55 8.29 8.41 2jvjA3 TYR 118 HA -0.02 0.08 0.36 -0.75 4.56 4.23 2jvjA3 TYR 118 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.05 2jvjA3 TYR 118 HB3 -0.04 -0.02 0.15 -0.04 2.98 3.03 2jvjA3 TYR 118 HD2 -0.03 0.00 -0.03 -0.04 7.15 7.05 2jvjA3 TYR 118 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2jvjA3 LEU 119 H 0.05 0.39 0.10 -0.55 8.37 8.36 2jvjA3 LEU 119 HA -0.19 0.03 0.36 -0.75 4.35 3.80 2jvjA3 LEU 119 HB2 0.01 -0.11 0.16 -0.04 1.64 1.66 2jvjA3 LEU 119 HB3 0.05 0.10 0.15 -0.04 1.64 1.90 2jvjA3 LEU 119 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 2jvjA3 LEU 119 HD13 0.13 -0.02 0.00 -0.04 0.93 1.00 2jvjA3 LEU 119 HD23 0.03 0.00 -0.24 -0.04 0.89 0.65 2jvjA3 PRO 120 HA -0.03 0.06 0.45 -0.51 4.44 4.41 2jvjA3 PRO 120 HB2 -0.01 -0.15 -0.08 -0.04 2.28 1.99 2jvjA3 PRO 120 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 2jvjA3 PRO 120 HG2 0.01 0.08 -0.19 -0.04 2.03 1.89 2jvjA3 PRO 120 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2jvjA3 PRO 120 HD2 0.02 0.04 -0.14 -0.04 3.68 3.56 2jvjA3 PRO 120 HD3 0.03 0.09 0.07 -0.04 3.65 3.81 2jvjA3 LEU 121 H -0.02 0.16 -0.31 -0.55 8.37 7.65 2jvjA3 LEU 121 HA -0.02 0.17 0.30 -0.75 4.35 4.05 2jvjA3 LEU 121 HB2 -0.14 0.23 -0.44 -0.04 1.64 1.26 2jvjA3 LEU 121 HB3 -0.07 0.03 0.23 -0.04 1.64 1.79 2jvjA3 LEU 121 HG -0.09 -0.04 0.05 -0.04 1.64 1.52 2jvjA3 LEU 121 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 2jvjA3 LEU 121 HD23 0.01 0.00 0.08 -0.04 0.89 0.95 2jvjA3 LYS 122 H -0.02 0.01 -0.17 -0.55 8.42 7.69 2jvjA3 LYS 122 HA -0.03 0.29 0.90 -0.75 4.32 4.73 2jvjA3 LYS 122 HB2 -0.03 0.18 -0.13 -0.04 1.87 1.86 2jvjA3 LYS 122 HB3 -0.03 -0.16 0.16 -0.04 1.79 1.72 2jvjA3 LYS 122 HG2 -0.03 -0.12 0.05 -0.04 1.46 1.32 2jvjA3 LYS 122 HG3 -0.03 0.14 0.05 -0.04 1.46 1.58 2jvjA3 LYS 122 HD2 -0.05 -0.09 0.10 -0.04 1.69 1.61 2jvjA3 LYS 122 HD3 -0.05 -0.02 0.06 -0.04 1.68 1.63 2jvjA3 LYS 122 HE2 -0.03 0.09 -0.02 -0.04 2.99 2.99 2jvjA3 LYS 122 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2jvjA3 SER 123 H -0.03 -0.05 0.15 -0.55 8.46 7.99 2jvjA3 SER 123 HA -0.01 0.10 0.36 -0.75 4.49 4.18 2jvjA3 SER 123 HB2 -0.02 0.38 0.22 -0.04 3.95 4.49 2jvjA3 SER 123 HB3 -0.03 -0.10 -0.27 -0.04 3.93 3.49 2jvjA3 ASN 124 H -0.05 -0.07 0.14 -0.55 8.53 8.01 2jvjA3 ASN 124 HA -0.10 0.01 0.38 -0.75 4.76 4.30 2jvjA3 ASN 124 HB2 -0.28 0.01 0.09 -0.04 2.88 2.66 2jvjA3 ASN 124 HB3 -0.11 0.03 0.04 -0.04 2.79 2.70 2jvjA3 ASN 124 HD21 -0.02 -0.09 -0.25 -0.04 7.03 6.63 2jvjA3 ASN 124 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 2jvjA3 LEU 125 H -0.07 0.15 -0.02 -0.55 8.37 7.89 2jvjA3 LEU 125 HA 0.00 0.17 0.60 -0.75 4.35 4.36 2jvjA3 LEU 125 HB2 -0.02 -0.00 0.16 -0.04 1.64 1.74 2jvjA3 LEU 125 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 2jvjA3 LEU 125 HG -0.02 0.06 -0.08 -0.04 1.64 1.54 2jvjA3 LEU 125 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2jvjA3 LEU 125 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jvjA3 GLU 126 H -0.02 0.34 -0.10 -0.55 8.60 8.28 2jvjA3 GLU 126 HA -0.01 0.15 0.51 -0.75 4.29 4.18 2jvjA3 GLU 126 HB2 -0.20 0.03 -0.04 -0.04 2.09 1.85 2jvjA3 GLU 126 HB3 -0.36 0.11 -0.22 -0.04 1.99 1.48 2jvjA3 GLU 126 HG2 -0.28 -0.15 -0.28 -0.04 2.34 1.59 2jvjA3 GLU 126 HG3 -0.41 0.07 -0.09 -0.04 2.34 1.86 2jvjA3 HIS 127 H -0.01 0.17 0.16 -0.55 8.41 8.18 2jvjA3 HIS 127 HA 0.06 0.17 0.43 -0.75 4.63 4.54 2jvjA3 HIS 127 HB2 0.05 0.06 0.16 -0.04 3.26 3.50 2jvjA3 HIS 127 HB3 0.05 0.03 0.14 -0.04 3.20 3.38 2jvjA3 HIS 127 HD2 0.03 0.03 -0.12 -0.04 6.97 6.87 2jvjA3 HIS 127 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2jvjA3 HIS 128 H 0.23 -0.04 -0.34 -0.55 8.41 7.71 2jvjA3 HIS 128 HA 0.06 0.18 0.68 -0.75 4.63 4.80 2jvjA3 HIS 128 HB2 0.05 0.02 0.05 -0.04 3.26 3.34 2jvjA3 HIS 128 HB3 0.05 -0.02 -0.03 -0.04 3.20 3.16 2jvjA3 HIS 128 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.92 2jvjA3 HIS 128 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2jvjA3 HIS 129 H 0.20 0.29 -0.43 -0.55 8.41 7.93 2jvjA3 HIS 129 HA -0.16 0.16 0.69 -0.75 4.63 4.57 2jvjA3 HIS 129 HB2 0.11 -0.09 -0.34 -0.04 3.26 2.91 2jvjA3 HIS 129 HB3 0.07 0.06 -0.11 -0.04 3.20 3.18 2jvjA3 HIS 129 HD2 -0.02 0.14 0.09 -0.04 6.97 7.13 2jvjA3 HIS 129 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 2jvjA3 HIS 130 H -0.35 0.16 0.12 -0.55 8.41 7.79 2jvjA3 HIS 130 HA 0.12 0.22 0.96 -0.75 4.63 5.17 2jvjA3 HIS 130 HB2 -0.13 -0.04 0.09 -0.04 3.26 3.15 2jvjA3 HIS 130 HB3 0.00 0.03 -0.03 -0.04 3.20 3.16 2jvjA3 HIS 130 HD2 0.03 0.08 0.03 -0.04 6.97 7.07 2jvjA3 HIS 130 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 2jvjA3 HIS 131 H 0.34 0.25 0.14 -0.55 8.41 8.59 2jvjA3 HIS 131 HA 0.14 0.17 0.90 -0.75 4.63 5.09 2jvjA3 HIS 131 HB2 0.08 0.01 0.07 -0.04 3.26 3.38 2jvjA3 HIS 131 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 2jvjA3 HIS 131 HD2 0.14 0.04 -0.36 -0.04 6.97 6.74 2jvjA3 HIS 131 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 2jvjA3 HIS 132 H -0.01 0.19 0.05 -0.55 8.41 8.09 2jvjA3 HIS 132 HA 0.06 0.26 0.67 -0.75 4.63 4.86 2jvjA3 HIS 132 HB2 0.02 0.02 0.05 -0.04 3.26 3.32 2jvjA3 HIS 132 HB3 0.02 0.05 -0.16 -0.04 3.20 3.07 2jvjA3 HIS 132 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2jvjA3 HIS 132 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73