============================================================================= 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 15.793 14.747 0.410 -99.200 -91.000 PHE 23 1.000 -4.174 10.430 -0.911 -99.200 -91.000 TYR 28 0.840 -7.627 6.579 1.954 -99.200 -91.000 PHE 31 1.000 3.901 8.317 10.319 -99.200 -91.000 TYR 84 0.840 6.199 -5.094 -13.229 -99.200 -91.000 HIS 101 0.900 1.193 -6.063 -10.460 -99.200 -91.000 PHE 102 1.000 3.495 1.138 -12.887 -99.200 -91.000 PHE 106 1.000 6.078 11.248 -7.631 -99.200 -91.000 TYR 118 0.840 -6.788 -3.453 -6.062 -99.200 -91.000 HIS 127 0.900 -8.005 -11.197 -9.402 -99.200 -91.000 HIS 128 0.900 -10.079 -19.723 -10.494 -99.200 -91.000 HIS 129 0.900 -14.389 -13.257 -13.528 -99.200 -91.000 HIS 130 0.900 -9.247 -14.358 -15.602 -99.200 -91.000 HIS 131 0.900 -6.428 -22.114 -17.416 -99.200 -91.000 HIS 132 0.900 -3.548 -14.500 -17.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvjA6 MET 1 HA -0.00 -0.03 0.20 -0.75 4.52 3.94 2jvjA6 MET 1 HB2 -0.01 -0.15 0.16 -0.04 2.15 2.11 2jvjA6 MET 1 HB3 -0.01 0.11 0.04 -0.04 2.03 2.13 2jvjA6 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 2jvjA6 MET 1 HG3 -0.01 -0.04 0.06 -0.04 2.56 2.53 2jvjA6 MET 1 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 2jvjA6 MET 2 H -0.01 0.07 0.09 -0.55 8.47 8.07 2jvjA6 MET 2 HA -0.00 0.02 0.32 -0.75 4.52 4.11 2jvjA6 MET 2 HB2 0.00 0.22 -0.14 -0.04 2.15 2.19 2jvjA6 MET 2 HB3 0.01 -0.24 0.24 -0.04 2.03 2.00 2jvjA6 MET 2 HG2 0.00 0.03 0.08 -0.04 2.63 2.70 2jvjA6 MET 2 HG3 0.00 0.04 -0.07 -0.04 2.56 2.49 2jvjA6 MET 2 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2jvjA6 ASN 3 H 0.02 0.13 0.15 -0.55 8.53 8.28 2jvjA6 ASN 3 HA 0.03 0.03 0.27 -0.75 4.76 4.33 2jvjA6 ASN 3 HB2 0.02 0.32 -0.04 -0.04 2.88 3.13 2jvjA6 ASN 3 HB3 0.02 -0.05 0.20 -0.04 2.79 2.93 2jvjA6 ASN 3 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 2jvjA6 ASN 3 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2jvjA6 GLU 4 H 0.03 -0.02 -0.40 -0.55 8.60 7.66 2jvjA6 GLU 4 HA 0.20 0.14 0.67 -0.75 4.29 4.54 2jvjA6 GLU 4 HB2 -0.02 -0.15 -0.00 -0.04 2.09 1.87 2jvjA6 GLU 4 HB3 -0.13 0.16 0.05 -0.04 1.99 2.03 2jvjA6 GLU 4 HG2 -0.05 0.23 -0.31 -0.04 2.34 2.17 2jvjA6 GLU 4 HG3 -0.02 -0.07 -0.11 -0.04 2.34 2.10 2jvjA6 LYS 5 H 0.25 0.33 0.21 -0.55 8.42 8.65 2jvjA6 LYS 5 HA 0.12 -0.04 0.89 -0.75 4.32 4.54 2jvjA6 LYS 5 HB2 0.04 -0.03 0.10 -0.04 1.87 1.95 2jvjA6 LYS 5 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 2jvjA6 LYS 5 HG2 0.05 0.05 -0.12 -0.04 1.46 1.40 2jvjA6 LYS 5 HG3 0.06 -0.07 -0.94 -0.04 1.46 0.47 2jvjA6 LYS 5 HD2 0.00 0.02 -0.41 -0.04 1.69 1.27 2jvjA6 LYS 5 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 2jvjA6 LYS 5 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.83 2jvjA6 LYS 5 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2jvjA6 ILE 6 H 0.08 0.37 -0.35 -0.55 8.25 7.81 2jvjA6 ILE 6 HA -0.06 0.34 0.70 -0.75 4.18 4.41 2jvjA6 ILE 6 HB -0.05 -0.08 -0.22 -0.04 1.89 1.50 2jvjA6 ILE 6 HG12 -0.36 0.09 -0.05 -0.04 1.49 1.13 2jvjA6 ILE 6 HG13 -0.28 -0.14 -0.65 -0.04 1.21 0.11 2jvjA6 ILE 6 HG23 -0.11 -0.02 -0.32 -0.04 0.93 0.44 2jvjA6 ILE 6 HD13 -0.64 0.01 -0.19 -0.04 0.88 0.02 2jvjA6 LEU 7 H -0.01 0.71 0.29 -0.55 8.37 8.81 2jvjA6 LEU 7 HA 0.09 0.07 1.10 -0.75 4.35 4.85 2jvjA6 LEU 7 HB2 0.02 0.12 0.03 -0.04 1.64 1.77 2jvjA6 LEU 7 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2jvjA6 LEU 7 HG 0.06 0.05 -0.09 -0.04 1.64 1.61 2jvjA6 LEU 7 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2jvjA6 LEU 7 HD23 0.16 -0.01 -0.26 -0.04 0.89 0.74 2jvjA6 ILE 8 H 0.06 0.68 0.22 -0.55 8.25 8.67 2jvjA6 ILE 8 HA 0.01 0.15 0.98 -0.75 4.18 4.56 2jvjA6 ILE 8 HB 0.00 0.24 0.25 -0.04 1.89 2.34 2jvjA6 ILE 8 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 2jvjA6 ILE 8 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.02 2jvjA6 ILE 8 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2jvjA6 ILE 8 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 2jvjA6 VAL 9 H 0.01 0.88 0.28 -0.55 8.24 8.87 2jvjA6 VAL 9 HA 0.01 0.19 1.01 -0.75 4.13 4.59 2jvjA6 VAL 9 HB 0.01 -0.23 0.32 -0.04 2.12 2.18 2jvjA6 VAL 9 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.61 2jvjA6 VAL 9 HG23 0.02 0.07 -0.16 -0.04 0.95 0.83 2jvjA6 ASP 10 H -0.00 0.54 0.18 -0.55 8.40 8.56 2jvjA6 ASP 10 HA 0.00 -0.02 0.51 -0.75 4.63 4.37 2jvjA6 ASP 10 HB2 0.00 0.22 -0.30 -0.04 2.71 2.60 2jvjA6 ASP 10 HB3 -0.02 -0.07 -0.18 -0.04 2.70 2.39 2jvjA6 ASP 11 H 0.00 0.17 0.12 -0.55 8.40 8.14 2jvjA6 ASP 11 HA -0.01 0.14 0.59 -0.75 4.63 4.59 2jvjA6 ASP 11 HB2 0.00 0.06 0.24 -0.04 2.71 2.98 2jvjA6 ASP 11 HB3 0.01 0.01 0.32 -0.04 2.70 3.00 2jvjA6 GLN 12 H -0.03 0.60 0.11 -0.55 8.47 8.60 2jvjA6 GLN 12 HA 0.01 0.24 0.91 -0.75 4.36 4.77 2jvjA6 GLN 12 HB2 -0.09 -0.10 0.08 -0.04 2.15 2.00 2jvjA6 GLN 12 HB3 -0.10 -0.04 0.05 -0.04 2.02 1.88 2jvjA6 GLN 12 HG2 -0.04 0.11 -0.10 -0.04 2.40 2.33 2jvjA6 GLN 12 HG3 -0.04 -0.03 -0.37 -0.04 2.39 1.91 2jvjA6 GLN 12 HE21 -0.02 0.00 -0.14 -0.04 6.97 6.77 2jvjA6 GLN 12 HE22 -0.06 0.07 -0.14 -0.04 7.69 7.53 2jvjA6 TYR 13 H 0.12 0.22 0.12 -0.55 8.29 8.20 2jvjA6 TYR 13 HA -0.03 0.12 0.14 -0.75 4.56 4.03 2jvjA6 TYR 13 HB2 -0.02 0.06 0.15 -0.04 3.06 3.21 2jvjA6 TYR 13 HB3 -0.02 -0.07 0.13 -0.04 2.98 2.97 2jvjA6 TYR 13 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 2jvjA6 TYR 13 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 2jvjA6 GLY 14 H 0.07 -0.01 -0.04 -0.55 8.43 7.90 2jvjA6 GLY 14 HA2 -0.12 0.24 0.79 -0.51 4.01 4.40 2jvjA6 GLY 14 HA3 -0.02 0.11 0.36 -0.51 4.01 3.95 2jvjA6 ILE 15 H -0.06 0.12 -0.12 -0.55 8.25 7.64 2jvjA6 ILE 15 HA -0.09 0.16 0.64 -0.75 4.18 4.14 2jvjA6 ILE 15 HB -0.24 0.02 0.04 -0.04 1.89 1.68 2jvjA6 ILE 15 HG12 -0.21 0.08 -0.04 -0.04 1.49 1.27 2jvjA6 ILE 15 HG13 -0.11 -0.19 -0.03 -0.04 1.21 0.84 2jvjA6 ILE 15 HG23 -0.56 0.03 -0.05 -0.04 0.93 0.30 2jvjA6 ILE 15 HD13 -0.64 0.03 -0.02 -0.04 0.88 0.21 2jvjA6 ARG 16 H -0.09 0.25 -0.00 -0.55 8.46 8.07 2jvjA6 ARG 16 HA -0.06 0.11 0.37 -0.75 4.34 4.01 2jvjA6 ARG 16 HB2 -0.06 0.05 0.22 -0.04 1.90 2.07 2jvjA6 ARG 16 HB3 -0.08 0.02 0.01 -0.04 1.80 1.71 2jvjA6 ARG 16 HG2 -0.07 -0.06 0.10 -0.04 1.67 1.61 2jvjA6 ARG 16 HG3 -0.04 0.01 0.09 -0.04 1.67 1.68 2jvjA6 ARG 16 HD2 -0.02 -0.13 0.12 -0.04 3.22 3.15 2jvjA6 ARG 16 HD3 -0.03 0.48 0.13 -0.04 3.22 3.76 2jvjA6 ILE 17 H -0.08 -0.01 -0.63 -0.55 8.25 6.98 2jvjA6 ILE 17 HA -0.12 0.24 0.75 -0.75 4.18 4.30 2jvjA6 ILE 17 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 2jvjA6 ILE 17 HG12 -0.09 0.04 0.00 -0.04 1.49 1.40 2jvjA6 ILE 17 HG13 -0.07 -0.03 -0.10 -0.04 1.21 0.97 2jvjA6 ILE 17 HG23 -0.09 -0.00 0.03 -0.04 0.93 0.83 2jvjA6 ILE 17 HD13 -0.16 0.01 0.08 -0.04 0.88 0.77 2jvjA6 LEU 18 H -0.04 0.36 -0.08 -0.55 8.37 8.06 2jvjA6 LEU 18 HA -0.00 0.08 0.53 -0.75 4.35 4.20 2jvjA6 LEU 18 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 2jvjA6 LEU 18 HB3 0.01 0.16 0.21 -0.04 1.64 1.97 2jvjA6 LEU 18 HG -0.02 0.05 0.29 -0.04 1.64 1.92 2jvjA6 LEU 18 HD13 0.10 -0.00 -0.26 -0.04 0.93 0.73 2jvjA6 LEU 18 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2jvjA6 LEU 19 H 0.01 0.47 -0.30 -0.55 8.37 8.01 2jvjA6 LEU 19 HA 0.16 0.00 0.41 -0.75 4.35 4.16 2jvjA6 LEU 19 HB2 0.04 0.16 -0.07 -0.04 1.64 1.73 2jvjA6 LEU 19 HB3 0.15 -0.02 -0.02 -0.04 1.64 1.71 2jvjA6 LEU 19 HG 0.03 0.15 0.05 -0.04 1.64 1.83 2jvjA6 LEU 19 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2jvjA6 LEU 19 HD23 0.20 -0.03 -0.03 -0.04 0.89 1.00 2jvjA6 ASN 20 H 0.01 0.19 -0.77 -0.55 8.53 7.42 2jvjA6 ASN 20 HA 0.09 0.11 0.69 -0.75 4.76 4.89 2jvjA6 ASN 20 HB2 -0.04 0.33 0.28 -0.04 2.88 3.41 2jvjA6 ASN 20 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.74 2jvjA6 ASN 20 HD21 -0.54 -0.17 0.17 -0.04 7.03 6.44 2jvjA6 ASN 20 HD22 -0.16 -0.04 0.08 -0.04 7.74 7.58 2jvjA6 GLU 21 H 0.01 0.37 0.03 -0.55 8.60 8.46 2jvjA6 GLU 21 HA 0.00 0.03 0.28 -0.75 4.29 3.85 2jvjA6 GLU 21 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 2jvjA6 GLU 21 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.01 2jvjA6 GLU 21 HG2 -0.01 0.00 0.04 -0.04 2.34 2.34 2jvjA6 GLU 21 HG3 -0.01 0.11 0.10 -0.04 2.34 2.50 2jvjA6 VAL 22 H 0.02 0.31 -0.53 -0.55 8.24 7.49 2jvjA6 VAL 22 HA -0.13 0.07 0.59 -0.75 4.13 3.91 2jvjA6 VAL 22 HB -0.00 0.05 0.18 -0.04 2.12 2.31 2jvjA6 VAL 22 HG13 -0.65 -0.02 -0.07 -0.04 0.97 0.19 2jvjA6 VAL 22 HG23 0.00 0.07 -0.01 -0.04 0.95 0.97 2jvjA6 PHE 23 H 0.18 0.51 0.11 -0.55 8.34 8.59 2jvjA6 PHE 23 HA 0.03 0.04 0.66 -0.75 4.62 4.60 2jvjA6 PHE 23 HB2 0.11 0.18 0.23 -0.04 3.15 3.63 2jvjA6 PHE 23 HB3 0.17 -0.23 0.11 -0.04 3.06 3.07 2jvjA6 PHE 23 HD2 0.08 0.02 0.05 -0.04 7.28 7.38 2jvjA6 PHE 23 HE2 0.11 0.00 -0.03 -0.04 7.38 7.42 2jvjA6 PHE 23 HZ 0.09 -0.08 -0.05 -0.04 7.32 7.25 2jvjA6 ASN 24 H 0.18 0.29 0.37 -0.55 8.53 8.83 2jvjA6 ASN 24 HA 0.16 0.14 0.45 -0.75 4.76 4.76 2jvjA6 ASN 24 HB2 0.11 -0.03 0.39 -0.04 2.88 3.31 2jvjA6 ASN 24 HB3 0.08 0.01 0.02 -0.04 2.79 2.86 2jvjA6 ASN 24 HD21 0.18 0.25 -0.10 -0.04 7.03 7.32 2jvjA6 ASN 24 HD22 0.34 -0.06 -0.28 -0.04 7.74 7.70 2jvjA6 LYS 25 H 0.05 0.12 -0.48 -0.55 8.42 7.56 2jvjA6 LYS 25 HA 0.04 0.14 0.71 -0.75 4.32 4.45 2jvjA6 LYS 25 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2jvjA6 LYS 25 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2jvjA6 LYS 25 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 2jvjA6 LYS 25 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2jvjA6 LYS 25 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2jvjA6 LYS 25 HD3 -0.02 0.12 0.03 -0.04 1.68 1.77 2jvjA6 LYS 25 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2jvjA6 LYS 25 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.90 2jvjA6 GLU 26 H 0.03 0.14 -0.03 -0.55 8.60 8.19 2jvjA6 GLU 26 HA -0.02 0.20 0.93 -0.75 4.29 4.65 2jvjA6 GLU 26 HB2 -0.04 -0.01 -0.01 -0.04 2.09 2.00 2jvjA6 GLU 26 HB3 -0.02 -0.00 -0.11 -0.04 1.99 1.81 2jvjA6 GLU 26 HG2 -0.04 -0.01 0.09 -0.04 2.34 2.34 2jvjA6 GLU 26 HG3 -0.06 -0.05 0.17 -0.04 2.34 2.35 2jvjA6 GLY 27 H 0.04 0.08 0.33 -0.55 8.43 8.33 2jvjA6 GLY 27 HA2 -0.09 0.09 0.49 -0.51 4.01 3.98 2jvjA6 GLY 27 HA3 0.45 -0.11 0.40 -0.51 4.01 4.24 2jvjA6 TYR 28 H 0.32 0.11 -0.08 -0.55 8.29 8.09 2jvjA6 TYR 28 HA 0.06 0.15 0.20 -0.75 4.56 4.22 2jvjA6 TYR 28 HB2 -0.07 -0.08 -0.33 -0.04 3.06 2.54 2jvjA6 TYR 28 HB3 -0.01 -0.16 -0.45 -0.04 2.98 2.32 2jvjA6 TYR 28 HD2 -0.21 -0.19 -0.13 -0.04 7.15 6.58 2jvjA6 TYR 28 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 2jvjA6 GLN 29 H 0.19 0.30 -0.66 -0.55 8.47 7.75 2jvjA6 GLN 29 HA 0.14 0.18 0.38 -0.75 4.36 4.30 2jvjA6 GLN 29 HB2 0.09 0.50 0.42 -0.04 2.15 3.12 2jvjA6 GLN 29 HB3 0.08 -0.24 0.35 -0.04 2.02 2.17 2jvjA6 GLN 29 HG2 0.05 0.07 0.05 -0.04 2.40 2.53 2jvjA6 GLN 29 HG3 0.02 -0.05 0.04 -0.04 2.39 2.35 2jvjA6 GLN 29 HE21 0.16 -0.06 -0.04 -0.04 6.97 7.00 2jvjA6 GLN 29 HE22 0.09 0.12 0.03 -0.04 7.69 7.89 2jvjA6 THR 30 H 0.19 0.65 0.27 -0.55 8.28 8.83 2jvjA6 THR 30 HA 0.10 0.44 0.48 -0.75 4.39 4.65 2jvjA6 THR 30 HB 0.09 -0.03 -0.13 -0.04 4.32 4.21 2jvjA6 THR 30 HG23 0.08 -0.00 -0.17 -0.04 1.22 1.09 2jvjA6 PHE 31 H 0.18 0.42 0.56 -0.55 8.34 8.95 2jvjA6 PHE 31 HA 0.02 0.22 0.99 -0.75 4.62 5.09 2jvjA6 PHE 31 HB2 0.02 0.17 0.04 -0.04 3.15 3.34 2jvjA6 PHE 31 HB3 0.01 -0.06 0.03 -0.04 3.06 3.00 2jvjA6 PHE 31 HD2 0.01 0.10 -0.00 -0.04 7.28 7.35 2jvjA6 PHE 31 HE2 0.00 0.01 0.04 -0.04 7.38 7.39 2jvjA6 PHE 31 HZ 0.00 -0.00 0.03 -0.04 7.32 7.30 2jvjA6 GLN 32 H -0.63 0.16 0.20 -0.55 8.47 7.65 2jvjA6 GLN 32 HA -0.04 0.33 1.01 -0.75 4.36 4.90 2jvjA6 GLN 32 HB2 -0.11 -0.04 -0.06 -0.04 2.15 1.89 2jvjA6 GLN 32 HB3 -0.20 0.10 -0.16 -0.04 2.02 1.73 2jvjA6 GLN 32 HG2 -0.33 -0.02 0.19 -0.04 2.40 2.19 2jvjA6 GLN 32 HG3 -0.21 -0.01 -0.02 -0.04 2.39 2.11 2jvjA6 GLN 32 HE21 -0.44 0.04 0.04 -0.04 6.97 6.57 2jvjA6 GLN 32 HE22 -0.32 -0.01 0.02 -0.04 7.69 7.35 2jvjA6 ALA 33 H 0.01 0.82 0.42 -0.55 8.40 9.10 2jvjA6 ALA 33 HA 0.06 0.12 0.84 -0.75 4.34 4.60 2jvjA6 ALA 33 HB3 0.05 0.00 -0.11 -0.04 1.41 1.31 2jvjA6 ALA 34 H 0.02 0.18 0.10 -0.55 8.40 8.16 2jvjA6 ALA 34 HA -0.00 0.13 0.68 -0.75 4.34 4.40 2jvjA6 ALA 34 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2jvjA6 ASN 35 H 0.02 0.06 0.08 -0.55 8.53 8.13 2jvjA6 ASN 35 HA 0.01 0.28 0.44 -0.75 4.76 4.74 2jvjA6 ASN 35 HB2 0.01 -0.35 -0.01 -0.04 2.88 2.49 2jvjA6 ASN 35 HB3 0.01 0.07 0.12 -0.04 2.79 2.95 2jvjA6 ASN 35 HD21 0.01 0.06 -0.10 -0.04 7.03 6.95 2jvjA6 ASN 35 HD22 0.01 0.18 0.00 -0.04 7.74 7.89 2jvjA6 GLY 36 H 0.01 0.26 0.02 -0.55 8.43 8.17 2jvjA6 GLY 36 HA2 0.01 0.17 0.49 -0.51 4.01 4.17 2jvjA6 GLY 36 HA3 0.01 0.10 0.25 -0.51 4.01 3.86 2jvjA6 LEU 37 H 0.01 0.08 -0.21 -0.55 8.37 7.69 2jvjA6 LEU 37 HA 0.00 0.19 0.43 -0.75 4.35 4.22 2jvjA6 LEU 37 HB2 0.01 -0.05 0.02 -0.04 1.64 1.58 2jvjA6 LEU 37 HB3 0.00 0.12 -0.01 -0.04 1.64 1.71 2jvjA6 LEU 37 HG 0.00 -0.12 -0.01 -0.04 1.64 1.47 2jvjA6 LEU 37 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 2jvjA6 LEU 37 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2jvjA6 GLN 38 H 0.01 -0.02 -0.33 -0.55 8.47 7.59 2jvjA6 GLN 38 HA 0.02 0.17 0.58 -0.75 4.36 4.38 2jvjA6 GLN 38 HB2 0.02 -0.03 0.14 -0.04 2.15 2.24 2jvjA6 GLN 38 HB3 0.04 -0.03 0.14 -0.04 2.02 2.12 2jvjA6 GLN 38 HG2 0.04 0.07 0.13 -0.04 2.40 2.60 2jvjA6 GLN 38 HG3 0.04 0.02 0.07 -0.04 2.39 2.48 2jvjA6 GLN 38 HE21 0.17 0.36 0.15 -0.04 6.97 7.60 2jvjA6 GLN 38 HE22 0.08 -0.02 0.05 -0.04 7.69 7.76 2jvjA6 ALA 39 H 0.02 0.34 -0.33 -0.55 8.40 7.89 2jvjA6 ALA 39 HA 0.04 0.07 0.45 -0.75 4.34 4.14 2jvjA6 ALA 39 HB3 0.02 0.05 0.05 -0.04 1.41 1.49 2jvjA6 LEU 40 H 0.01 0.26 -0.36 -0.55 8.37 7.73 2jvjA6 LEU 40 HA -0.00 0.10 0.45 -0.75 4.35 4.14 2jvjA6 LEU 40 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 2jvjA6 LEU 40 HB3 0.00 0.10 0.17 -0.04 1.64 1.87 2jvjA6 LEU 40 HG -0.00 0.03 -0.20 -0.04 1.64 1.42 2jvjA6 LEU 40 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2jvjA6 LEU 40 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2jvjA6 ASP 41 H 0.00 0.37 -0.27 -0.55 8.40 7.96 2jvjA6 ASP 41 HA -0.01 0.08 0.41 -0.75 4.63 4.35 2jvjA6 ASP 41 HB2 0.00 0.01 0.21 -0.04 2.71 2.90 2jvjA6 ASP 41 HB3 0.00 0.11 0.21 -0.04 2.70 2.98 2jvjA6 ILE 42 H -0.00 0.57 -0.11 -0.55 8.25 8.15 2jvjA6 ILE 42 HA -0.12 0.03 0.44 -0.75 4.18 3.78 2jvjA6 ILE 42 HB 0.01 0.06 0.07 -0.04 1.89 1.99 2jvjA6 ILE 42 HG12 0.05 0.20 0.11 -0.04 1.49 1.81 2jvjA6 ILE 42 HG13 0.19 -0.01 -0.01 -0.04 1.21 1.34 2jvjA6 ILE 42 HG23 -0.14 -0.02 -0.02 -0.04 0.93 0.71 2jvjA6 ILE 42 HD13 -0.27 -0.01 -0.00 -0.04 0.88 0.56 2jvjA6 VAL 43 H -0.01 0.52 -0.31 -0.55 8.24 7.88 2jvjA6 VAL 43 HA -0.02 0.01 0.41 -0.75 4.13 3.77 2jvjA6 VAL 43 HB -0.00 0.12 0.10 -0.04 2.12 2.30 2jvjA6 VAL 43 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2jvjA6 VAL 43 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 2jvjA6 THR 44 H -0.02 0.36 -0.49 -0.55 8.28 7.57 2jvjA6 THR 44 HA -0.02 0.18 0.85 -0.75 4.39 4.65 2jvjA6 THR 44 HB -0.01 -0.03 0.04 -0.04 4.32 4.27 2jvjA6 THR 44 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 2jvjA6 LYS 45 H -0.05 0.12 -0.18 -0.55 8.42 7.75 2jvjA6 LYS 45 HA -0.05 0.08 0.60 -0.75 4.32 4.20 2jvjA6 LYS 45 HB2 -0.11 -0.13 0.28 -0.04 1.87 1.86 2jvjA6 LYS 45 HB3 -0.12 -0.03 -0.00 -0.04 1.79 1.59 2jvjA6 LYS 45 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.33 2jvjA6 LYS 45 HG3 -0.05 0.16 0.01 -0.04 1.46 1.54 2jvjA6 LYS 45 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 2jvjA6 LYS 45 HD3 -0.07 -0.11 -0.32 -0.04 1.68 1.13 2jvjA6 LYS 45 HE2 -0.19 0.03 -0.03 -0.04 2.99 2.75 2jvjA6 LYS 45 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 2jvjA6 GLU 46 H -0.11 0.42 0.27 -0.55 8.60 8.64 2jvjA6 GLU 46 HA -0.07 0.14 0.66 -0.75 4.29 4.27 2jvjA6 GLU 46 HB2 -0.11 -0.00 0.02 -0.04 2.09 1.96 2jvjA6 GLU 46 HB3 -0.08 -0.00 0.00 -0.04 1.99 1.87 2jvjA6 GLU 46 HG2 -0.19 0.04 -0.06 -0.04 2.34 2.09 2jvjA6 GLU 46 HG3 -0.28 -0.09 0.03 -0.04 2.34 1.96 2jvjA6 ARG 47 H -0.05 0.30 -0.05 -0.55 8.46 8.11 2jvjA6 ARG 47 HA -0.02 0.14 0.33 -0.75 4.34 4.03 2jvjA6 ARG 47 HB2 -0.02 0.15 -0.20 -0.04 1.90 1.79 2jvjA6 ARG 47 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.84 2jvjA6 ARG 47 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.42 2jvjA6 ARG 47 HG3 -0.01 -0.07 -0.10 -0.04 1.67 1.44 2jvjA6 ARG 47 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.22 2jvjA6 ARG 47 HD3 -0.01 -0.02 0.08 -0.04 3.22 3.23 2jvjA6 PRO 48 HA 0.01 -0.00 0.16 -0.51 4.44 4.10 2jvjA6 PRO 48 HB2 -0.00 0.11 -0.27 -0.04 2.28 2.08 2jvjA6 PRO 48 HB3 0.02 -0.10 -0.41 -0.04 2.02 1.48 2jvjA6 PRO 48 HG2 0.02 -0.08 -0.20 -0.04 2.03 1.72 2jvjA6 PRO 48 HG3 0.00 0.11 -0.15 -0.04 2.03 1.95 2jvjA6 PRO 48 HD2 -0.01 0.04 -0.07 -0.04 3.68 3.60 2jvjA6 PRO 48 HD3 -0.04 0.07 -0.11 -0.04 3.65 3.53 2jvjA6 ASP 49 H 0.00 0.15 0.12 -0.55 8.40 8.13 2jvjA6 ASP 49 HA -0.01 0.10 0.41 -0.75 4.63 4.38 2jvjA6 ASP 49 HB2 0.01 0.08 0.20 -0.04 2.71 2.96 2jvjA6 ASP 49 HB3 -0.03 0.02 0.24 -0.04 2.70 2.89 2jvjA6 LEU 50 H -0.07 0.42 0.18 -0.55 8.37 8.35 2jvjA6 LEU 50 HA -0.06 0.36 1.01 -0.75 4.35 4.91 2jvjA6 LEU 50 HB2 -0.20 -0.16 0.11 -0.04 1.64 1.35 2jvjA6 LEU 50 HB3 -0.13 -0.01 0.03 -0.04 1.64 1.49 2jvjA6 LEU 50 HG -0.40 -0.03 -0.04 -0.04 1.64 1.13 2jvjA6 LEU 50 HD13 -0.12 0.03 -0.02 -0.04 0.93 0.78 2jvjA6 LEU 50 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.50 2jvjA6 VAL 51 H -0.03 0.89 0.32 -0.55 8.24 8.88 2jvjA6 VAL 51 HA -0.01 0.04 1.00 -0.75 4.13 4.40 2jvjA6 VAL 51 HB -0.00 -0.05 0.09 -0.04 2.12 2.11 2jvjA6 VAL 51 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.63 2jvjA6 VAL 51 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.62 2jvjA6 LEU 52 H -0.01 0.57 0.19 -0.55 8.37 8.56 2jvjA6 LEU 52 HA 0.00 0.20 0.87 -0.75 4.35 4.67 2jvjA6 LEU 52 HB2 -0.01 -0.04 0.23 -0.04 1.64 1.78 2jvjA6 LEU 52 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 2jvjA6 LEU 52 HG -0.06 -0.02 -0.16 -0.04 1.64 1.36 2jvjA6 LEU 52 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2jvjA6 LEU 52 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.69 2jvjA6 LEU 53 H 0.02 0.71 0.37 -0.55 8.37 8.93 2jvjA6 LEU 53 HA 0.02 0.12 0.91 -0.75 4.35 4.65 2jvjA6 LEU 53 HB2 0.01 0.12 -0.18 -0.04 1.64 1.56 2jvjA6 LEU 53 HB3 0.02 -0.06 0.02 -0.04 1.64 1.59 2jvjA6 LEU 53 HG 0.01 0.03 -0.12 -0.04 1.64 1.52 2jvjA6 LEU 53 HD13 0.01 -0.06 -0.41 -0.04 0.93 0.43 2jvjA6 LEU 53 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2jvjA6 ASP 54 H 0.02 0.53 0.21 -0.55 8.40 8.60 2jvjA6 ASP 54 HA 0.03 0.06 0.85 -0.75 4.63 4.81 2jvjA6 ASP 54 HB2 0.03 0.16 0.02 -0.04 2.71 2.87 2jvjA6 ASP 54 HB3 0.01 0.04 0.19 -0.04 2.70 2.91 2jvjA6 MET 55 H 0.01 0.22 0.06 -0.55 8.47 8.22 2jvjA6 MET 55 HA 0.00 -0.14 0.48 -0.75 4.52 4.11 2jvjA6 MET 55 HB2 0.00 0.09 0.07 -0.04 2.15 2.26 2jvjA6 MET 55 HB3 -0.00 0.01 0.15 -0.04 2.03 2.14 2jvjA6 MET 55 HG2 -0.01 0.11 -0.24 -0.04 2.63 2.45 2jvjA6 MET 55 HG3 -0.01 -0.26 0.09 -0.04 2.56 2.34 2jvjA6 MET 55 HE3 -0.02 0.02 -0.00 -0.04 2.10 2.06 2jvjA6 LYS 56 H 0.01 0.05 -0.23 -0.55 8.42 7.69 2jvjA6 LYS 56 HA -0.00 0.20 0.45 -0.75 4.32 4.21 2jvjA6 LYS 56 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2jvjA6 LYS 56 HB3 0.00 0.09 0.16 -0.04 1.79 2.00 2jvjA6 LYS 56 HG2 -0.01 0.10 0.00 -0.04 1.46 1.51 2jvjA6 LYS 56 HG3 -0.01 -0.17 -0.11 -0.04 1.46 1.13 2jvjA6 LYS 56 HD2 -0.00 0.04 0.11 -0.04 1.69 1.79 2jvjA6 LYS 56 HD3 -0.02 0.10 0.06 -0.04 1.68 1.78 2jvjA6 LYS 56 HE2 -0.01 -0.15 0.15 -0.04 2.99 2.94 2jvjA6 LYS 56 HE3 -0.04 -0.01 0.17 -0.04 2.99 3.07 2jvjA6 ILE 57 H 0.01 0.15 -0.90 -0.55 8.25 6.95 2jvjA6 ILE 57 HA 0.01 0.05 0.60 -0.75 4.18 4.08 2jvjA6 ILE 57 HB 0.01 0.26 0.03 -0.04 1.89 2.15 2jvjA6 ILE 57 HG12 0.00 -0.28 0.11 -0.04 1.49 1.29 2jvjA6 ILE 57 HG13 0.01 -0.01 -0.29 -0.04 1.21 0.88 2jvjA6 ILE 57 HG23 0.01 0.04 -0.17 -0.04 0.93 0.77 2jvjA6 ILE 57 HD13 0.00 0.15 0.02 -0.04 0.88 1.01 2jvjA6 PRO 58 HA 0.00 0.00 0.45 -0.51 4.44 4.39 2jvjA6 PRO 58 HB2 0.01 0.02 0.18 -0.04 2.28 2.45 2jvjA6 PRO 58 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 2jvjA6 PRO 58 HG2 0.01 0.03 0.19 -0.04 2.03 2.22 2jvjA6 PRO 58 HG3 0.01 0.08 0.16 -0.04 2.03 2.24 2jvjA6 PRO 58 HD2 0.01 -0.02 0.33 -0.04 3.68 3.96 2jvjA6 PRO 58 HD3 0.01 0.25 0.39 -0.04 3.65 4.26 2jvjA6 GLY 59 H 0.00 0.14 0.12 -0.55 8.43 8.15 2jvjA6 GLY 59 HA2 0.00 0.01 0.43 -0.51 4.01 3.95 2jvjA6 GLY 59 HA3 0.00 0.16 0.84 -0.51 4.01 4.51 2jvjA6 MET 60 H 0.00 0.30 0.06 -0.55 8.47 8.28 2jvjA6 MET 60 HA 0.00 0.25 0.90 -0.75 4.52 4.92 2jvjA6 MET 60 HB2 0.00 -0.33 0.02 -0.04 2.15 1.81 2jvjA6 MET 60 HB3 0.00 0.04 0.05 -0.04 2.03 2.08 2jvjA6 MET 60 HG2 0.00 -0.02 -0.33 -0.04 2.63 2.24 2jvjA6 MET 60 HG3 0.00 -0.08 -0.03 -0.04 2.56 2.41 2jvjA6 MET 60 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2jvjA6 ASP 61 H -0.00 0.19 0.15 -0.55 8.40 8.20 2jvjA6 ASP 61 HA -0.00 0.42 0.93 -0.75 4.63 5.22 2jvjA6 ASP 61 HB2 -0.00 -0.02 0.28 -0.04 2.71 2.93 2jvjA6 ASP 61 HB3 -0.00 -0.06 0.17 -0.04 2.70 2.76 2jvjA6 GLY 62 H 0.00 0.69 0.39 -0.55 8.43 8.96 2jvjA6 GLY 62 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 2jvjA6 GLY 62 HA3 0.01 0.21 0.23 -0.51 4.01 3.94 2jvjA6 ILE 63 H -0.00 0.08 -0.41 -0.55 8.25 7.37 2jvjA6 ILE 63 HA 0.00 0.10 0.33 -0.75 4.18 3.87 2jvjA6 ILE 63 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 2jvjA6 ILE 63 HG12 -0.01 0.09 -0.29 -0.04 1.49 1.25 2jvjA6 ILE 63 HG13 -0.01 0.02 -0.00 -0.04 1.21 1.18 2jvjA6 ILE 63 HG23 -0.01 0.01 0.02 -0.04 0.93 0.92 2jvjA6 ILE 63 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.79 2jvjA6 GLU 64 H -0.00 0.22 -0.14 -0.55 8.60 8.13 2jvjA6 GLU 64 HA -0.00 0.11 0.28 -0.75 4.29 3.92 2jvjA6 GLU 64 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 2jvjA6 GLU 64 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 2jvjA6 GLU 64 HG2 -0.00 -0.09 0.16 -0.04 2.34 2.36 2jvjA6 GLU 64 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 2jvjA6 ILE 65 H 0.00 0.13 -0.39 -0.55 8.25 7.45 2jvjA6 ILE 65 HA 0.00 0.09 0.32 -0.75 4.18 3.84 2jvjA6 ILE 65 HB 0.00 0.04 0.11 -0.04 1.89 2.00 2jvjA6 ILE 65 HG12 0.00 -0.33 -0.47 -0.04 1.49 0.65 2jvjA6 ILE 65 HG13 0.00 0.10 -0.17 -0.04 1.21 1.11 2jvjA6 ILE 65 HG23 0.00 0.08 -0.15 -0.04 0.93 0.82 2jvjA6 ILE 65 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.69 2jvjA6 LEU 66 H 0.00 0.58 -0.05 -0.55 8.37 8.36 2jvjA6 LEU 66 HA 0.00 0.02 0.37 -0.75 4.35 3.99 2jvjA6 LEU 66 HB2 0.01 0.04 0.02 -0.04 1.64 1.66 2jvjA6 LEU 66 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 2jvjA6 LEU 66 HG 0.00 0.26 0.23 -0.04 1.64 2.10 2jvjA6 LEU 66 HD13 0.01 0.00 -0.25 -0.04 0.93 0.65 2jvjA6 LEU 66 HD23 0.01 -0.06 -0.21 -0.04 0.89 0.59 2jvjA6 LYS 67 H 0.00 0.51 -0.20 -0.55 8.42 8.17 2jvjA6 LYS 67 HA 0.00 0.13 0.53 -0.75 4.32 4.22 2jvjA6 LYS 67 HB2 -0.00 0.04 0.02 -0.04 1.87 1.88 2jvjA6 LYS 67 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 2jvjA6 LYS 67 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 2jvjA6 LYS 67 HG3 -0.00 0.52 0.08 -0.04 1.46 2.02 2jvjA6 LYS 67 HD2 -0.01 0.06 -0.07 -0.04 1.69 1.63 2jvjA6 LYS 67 HD3 -0.01 -0.20 -0.25 -0.04 1.68 1.18 2jvjA6 LYS 67 HE2 -0.00 -0.02 0.13 -0.04 2.99 3.06 2jvjA6 LYS 67 HE3 -0.00 0.08 -0.03 -0.04 2.99 3.00 2jvjA6 ARG 68 H -0.00 0.48 -0.11 -0.55 8.46 8.27 2jvjA6 ARG 68 HA -0.00 0.04 0.36 -0.75 4.34 3.98 2jvjA6 ARG 68 HB2 -0.00 0.11 0.17 -0.04 1.90 2.14 2jvjA6 ARG 68 HB3 -0.00 0.10 0.15 -0.04 1.80 2.01 2jvjA6 ARG 68 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.55 2jvjA6 ARG 68 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 2jvjA6 ARG 68 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 2jvjA6 ARG 68 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2jvjA6 MET 69 H -0.00 0.62 -0.19 -0.55 8.47 8.35 2jvjA6 MET 69 HA -0.00 0.05 0.45 -0.75 4.52 4.26 2jvjA6 MET 69 HB2 0.00 0.11 0.14 -0.04 2.15 2.36 2jvjA6 MET 69 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.94 2jvjA6 MET 69 HG2 -0.00 -0.00 -0.04 -0.04 2.63 2.55 2jvjA6 MET 69 HG3 0.00 0.25 -0.02 -0.04 2.56 2.75 2jvjA6 MET 69 HE3 0.00 -0.02 -0.23 -0.04 2.10 1.81 2jvjA6 LYS 70 H 0.00 0.63 -0.07 -0.55 8.42 8.42 2jvjA6 LYS 70 HA -0.00 -0.14 0.54 -0.75 4.32 3.96 2jvjA6 LYS 70 HB2 -0.00 -0.09 0.11 -0.04 1.87 1.85 2jvjA6 LYS 70 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 2jvjA6 LYS 70 HG2 0.00 0.20 -0.05 -0.04 1.46 1.57 2jvjA6 LYS 70 HG3 0.00 0.22 0.26 -0.04 1.46 1.90 2jvjA6 LYS 70 HD2 -0.00 0.12 -0.39 -0.04 1.69 1.37 2jvjA6 LYS 70 HD3 -0.00 -0.53 0.12 -0.04 1.68 1.23 2jvjA6 LYS 70 HE2 -0.00 0.19 0.01 -0.04 2.99 3.14 2jvjA6 LYS 70 HE3 -0.00 -0.16 -0.01 -0.04 2.99 2.78 2jvjA6 VAL 71 H -0.00 0.11 -1.06 -0.55 8.24 6.74 2jvjA6 VAL 71 HA -0.00 0.08 0.77 -0.75 4.13 4.22 2jvjA6 VAL 71 HB -0.00 0.02 0.22 -0.04 2.12 2.32 2jvjA6 VAL 71 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 2jvjA6 VAL 71 HG23 -0.00 -0.04 -0.07 -0.04 0.95 0.80 2jvjA6 ILE 72 H -0.00 0.38 0.15 -0.55 8.25 8.22 2jvjA6 ILE 72 HA -0.00 0.05 0.50 -0.75 4.18 3.97 2jvjA6 ILE 72 HB -0.01 -0.00 0.17 -0.04 1.89 2.01 2jvjA6 ILE 72 HG12 -0.00 0.32 0.04 -0.04 1.49 1.80 2jvjA6 ILE 72 HG13 -0.00 -0.08 -0.03 -0.04 1.21 1.05 2jvjA6 ILE 72 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2jvjA6 ILE 72 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.74 2jvjA6 ASP 73 H -0.01 0.42 0.12 -0.55 8.40 8.38 2jvjA6 ASP 73 HA -0.01 0.25 0.78 -0.75 4.63 4.90 2jvjA6 ASP 73 HB2 -0.01 0.09 0.06 -0.04 2.71 2.82 2jvjA6 ASP 73 HB3 -0.01 -0.35 0.17 -0.04 2.70 2.47 2jvjA6 GLU 74 H -0.01 0.11 0.13 -0.55 8.60 8.28 2jvjA6 GLU 74 HA -0.01 0.20 0.37 -0.75 4.29 4.10 2jvjA6 GLU 74 HB2 -0.01 0.24 0.03 -0.04 2.09 2.31 2jvjA6 GLU 74 HB3 -0.01 -0.08 0.16 -0.04 1.99 2.03 2jvjA6 GLU 74 HG2 -0.01 0.25 -0.00 -0.04 2.34 2.54 2jvjA6 GLU 74 HG3 -0.01 -0.06 -0.85 -0.04 2.34 1.39 2jvjA6 ASN 75 H -0.01 -0.28 -0.49 -0.55 8.53 7.21 2jvjA6 ASN 75 HA -0.01 0.20 0.79 -0.75 4.76 4.99 2jvjA6 ASN 75 HB2 -0.01 -0.02 -0.11 -0.04 2.88 2.70 2jvjA6 ASN 75 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.68 2jvjA6 ASN 75 HD21 -0.01 0.38 -0.19 -0.04 7.03 7.17 2jvjA6 ASN 75 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 2jvjA6 ILE 76 H -0.01 -0.27 0.03 -0.55 8.25 7.44 2jvjA6 ILE 76 HA -0.01 0.14 0.42 -0.75 4.18 3.97 2jvjA6 ILE 76 HB -0.01 0.02 0.08 -0.04 1.89 1.93 2jvjA6 ILE 76 HG12 -0.01 -0.07 -0.40 -0.04 1.49 0.97 2jvjA6 ILE 76 HG13 -0.01 0.21 -0.02 -0.04 1.21 1.34 2jvjA6 ILE 76 HG23 -0.00 -0.08 -0.19 -0.04 0.93 0.62 2jvjA6 ILE 76 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 2jvjA6 ARG 77 H -0.02 0.52 0.29 -0.55 8.46 8.69 2jvjA6 ARG 77 HA -0.00 0.11 0.49 -0.75 4.34 4.19 2jvjA6 ARG 77 HB2 -0.04 -0.19 0.28 -0.04 1.90 1.91 2jvjA6 ARG 77 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 2jvjA6 ARG 77 HG2 -0.04 0.42 0.14 -0.04 1.67 2.15 2jvjA6 ARG 77 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 2jvjA6 ARG 77 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 2jvjA6 ARG 77 HD3 -0.03 0.05 0.15 -0.04 3.22 3.35 2jvjA6 VAL 78 H 0.01 0.41 0.27 -0.55 8.24 8.39 2jvjA6 VAL 78 HA 0.01 0.09 0.78 -0.75 4.13 4.25 2jvjA6 VAL 78 HB 0.02 -0.03 0.02 -0.04 2.12 2.08 2jvjA6 VAL 78 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 2jvjA6 VAL 78 HG23 0.02 0.05 0.06 -0.04 0.95 1.03 2jvjA6 ILE 79 H 0.01 0.89 0.45 -0.55 8.25 9.05 2jvjA6 ILE 79 HA 0.03 0.10 1.01 -0.75 4.18 4.57 2jvjA6 ILE 79 HB -0.00 -0.07 0.01 -0.04 1.89 1.79 2jvjA6 ILE 79 HG12 0.02 0.02 -0.31 -0.04 1.49 1.18 2jvjA6 ILE 79 HG13 -0.00 0.00 -0.11 -0.04 1.21 1.06 2jvjA6 ILE 79 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.74 2jvjA6 ILE 79 HD13 0.13 0.01 -0.03 -0.04 0.88 0.95 2jvjA6 ILE 80 H 0.05 0.79 0.29 -0.55 8.25 8.84 2jvjA6 ILE 80 HA 0.05 0.18 0.96 -0.75 4.18 4.62 2jvjA6 ILE 80 HB 0.06 0.01 -0.09 -0.04 1.89 1.83 2jvjA6 ILE 80 HG12 0.16 -0.05 -0.25 -0.04 1.49 1.30 2jvjA6 ILE 80 HG13 0.08 -0.28 -0.16 -0.04 1.21 0.80 2jvjA6 ILE 80 HG23 0.12 0.02 -0.20 -0.04 0.93 0.83 2jvjA6 ILE 80 HD13 0.06 0.02 -0.36 -0.04 0.88 0.56 2jvjA6 MET 81 H 0.06 0.62 0.28 -0.55 8.47 8.88 2jvjA6 MET 81 HA 0.14 0.31 0.91 -0.75 4.52 5.13 2jvjA6 MET 81 HB2 0.08 0.01 0.10 -0.04 2.15 2.30 2jvjA6 MET 81 HB3 0.06 -0.01 -0.13 -0.04 2.03 1.91 2jvjA6 MET 81 HG2 0.04 0.05 -0.51 -0.04 2.63 2.17 2jvjA6 MET 81 HG3 0.04 -0.06 -0.25 -0.04 2.56 2.26 2jvjA6 MET 81 HE3 0.02 0.00 -0.12 -0.04 2.10 1.96 2jvjA6 THR 82 H 0.08 -0.01 -0.13 -0.55 8.28 7.67 2jvjA6 THR 82 HA 0.05 0.30 0.95 -0.75 4.39 4.94 2jvjA6 THR 82 HB 0.03 -0.10 0.28 -0.04 4.32 4.48 2jvjA6 THR 82 HG23 0.02 0.06 -0.09 -0.04 1.22 1.17 2jvjA6 ALA 83 H -0.01 0.06 0.14 -0.55 8.40 8.05 2jvjA6 ALA 83 HA -0.08 0.06 0.49 -0.75 4.34 4.05 2jvjA6 ALA 83 HB3 -0.13 0.03 0.14 -0.04 1.41 1.41 2jvjA6 TYR 84 H 0.06 0.23 0.20 -0.55 8.29 8.23 2jvjA6 TYR 84 HA -0.11 0.11 0.28 -0.75 4.56 4.09 2jvjA6 TYR 84 HB2 -0.34 0.10 0.03 -0.04 3.06 2.81 2jvjA6 TYR 84 HB3 0.00 0.01 -0.02 -0.04 2.98 2.93 2jvjA6 TYR 84 HD2 -0.20 0.01 -0.06 -0.04 7.15 6.85 2jvjA6 TYR 84 HE2 -0.14 0.04 -0.02 -0.04 6.85 6.69 2jvjA6 GLY 85 H -0.52 0.03 -0.68 -0.55 8.43 6.72 2jvjA6 GLY 85 HA2 -0.22 0.19 0.60 -0.51 4.01 4.07 2jvjA6 GLY 85 HA3 -0.28 0.07 0.27 -0.51 4.01 3.57 2jvjA6 GLU 86 H -0.13 0.31 -0.55 -0.55 8.60 7.69 2jvjA6 GLU 86 HA -0.06 0.03 0.57 -0.75 4.29 4.07 2jvjA6 GLU 86 HB2 -0.04 0.36 0.09 -0.04 2.09 2.45 2jvjA6 GLU 86 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.92 2jvjA6 GLU 86 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 2jvjA6 GLU 86 HG3 -0.03 -0.07 0.10 -0.04 2.34 2.29 2jvjA6 LEU 87 H -0.12 0.35 -0.42 -0.55 8.37 7.63 2jvjA6 LEU 87 HA -0.02 0.11 0.50 -0.75 4.35 4.18 2jvjA6 LEU 87 HB2 0.01 0.12 0.10 -0.04 1.64 1.82 2jvjA6 LEU 87 HB3 -0.16 0.02 0.08 -0.04 1.64 1.55 2jvjA6 LEU 87 HG -0.11 0.02 0.00 -0.04 1.64 1.51 2jvjA6 LEU 87 HD13 -0.10 0.08 -0.00 -0.04 0.93 0.87 2jvjA6 LEU 87 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60 2jvjA6 ASP 88 H -0.07 0.10 -0.69 -0.55 8.40 7.20 2jvjA6 ASP 88 HA -0.04 0.18 0.55 -0.75 4.63 4.57 2jvjA6 ASP 88 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.66 2jvjA6 ASP 88 HB3 -0.06 0.12 0.18 -0.04 2.70 2.90 2jvjA6 MET 89 H -0.04 0.00 -0.05 -0.55 8.47 7.83 2jvjA6 MET 89 HA -0.02 0.24 0.58 -0.75 4.52 4.56 2jvjA6 MET 89 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 2jvjA6 MET 89 HB3 -0.03 -0.11 0.16 -0.04 2.03 2.01 2jvjA6 MET 89 HG2 -0.02 -0.00 -0.27 -0.04 2.63 2.30 2jvjA6 MET 89 HG3 -0.02 0.07 -0.06 -0.04 2.56 2.51 2jvjA6 MET 89 HE3 -0.03 -0.02 -0.01 -0.04 2.10 2.00 2jvjA6 ALA 90 H -0.03 0.11 0.17 -0.55 8.40 8.11 2jvjA6 ALA 90 HA -0.01 0.02 0.16 -0.75 4.34 3.75 2jvjA6 ALA 90 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2jvjA6 GLN 91 H -0.01 0.25 -0.36 -0.55 8.47 7.80 2jvjA6 GLN 91 HA 0.00 -0.08 0.49 -0.75 4.36 4.01 2jvjA6 GLN 91 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 2jvjA6 GLN 91 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 2jvjA6 GLN 91 HG2 -0.01 -0.03 -0.18 -0.04 2.40 2.14 2jvjA6 GLN 91 HG3 -0.01 0.10 -0.30 -0.04 2.39 2.13 2jvjA6 GLN 91 HE21 -0.01 0.23 0.10 -0.04 6.97 7.25 2jvjA6 GLN 91 HE22 0.01 -0.11 0.04 -0.04 7.69 7.59 2jvjA6 GLU 92 H -0.02 0.18 -0.35 -0.55 8.60 7.87 2jvjA6 GLU 92 HA -0.01 0.11 0.15 -0.75 4.29 3.78 2jvjA6 GLU 92 HB2 -0.02 0.13 0.06 -0.04 2.09 2.21 2jvjA6 GLU 92 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 2jvjA6 GLU 92 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2jvjA6 GLU 92 HG3 -0.02 0.09 0.05 -0.04 2.34 2.42 2jvjA6 SER 93 H -0.01 0.27 -0.73 -0.55 8.46 7.44 2jvjA6 SER 93 HA -0.01 -0.02 0.30 -0.75 4.49 4.00 2jvjA6 SER 93 HB2 -0.01 0.16 -0.04 -0.04 3.95 4.02 2jvjA6 SER 93 HB3 -0.01 -0.09 0.00 -0.04 3.93 3.79 2jvjA6 LYS 94 H -0.01 0.27 -0.74 -0.55 8.42 7.39 2jvjA6 LYS 94 HA -0.01 0.13 0.56 -0.75 4.32 4.24 2jvjA6 LYS 94 HB2 -0.01 0.01 -0.29 -0.04 1.87 1.54 2jvjA6 LYS 94 HB3 -0.01 -0.27 0.11 -0.04 1.79 1.58 2jvjA6 LYS 94 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 2jvjA6 LYS 94 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2jvjA6 LYS 94 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2jvjA6 LYS 94 HD3 -0.01 0.04 -0.38 -0.04 1.68 1.29 2jvjA6 LYS 94 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2jvjA6 LYS 94 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2jvjA6 GLU 95 H -0.01 -0.04 0.08 -0.55 8.60 8.08 2jvjA6 GLU 95 HA -0.01 0.19 0.79 -0.75 4.29 4.50 2jvjA6 GLU 95 HB2 -0.01 0.06 -0.16 -0.04 2.09 1.93 2jvjA6 GLU 95 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.02 2jvjA6 GLU 95 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2jvjA6 GLU 95 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.13 2jvjA6 LEU 96 H -0.01 0.09 0.20 -0.55 8.37 8.10 2jvjA6 LEU 96 HA -0.01 0.16 0.44 -0.75 4.35 4.18 2jvjA6 LEU 96 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 2jvjA6 LEU 96 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.48 2jvjA6 LEU 96 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 2jvjA6 LEU 96 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2jvjA6 LEU 96 HD23 -0.01 0.04 0.13 -0.04 0.89 1.01 2jvjA6 GLY 97 H -0.00 -0.07 0.04 -0.55 8.43 7.86 2jvjA6 GLY 97 HA2 0.00 0.20 0.38 -0.51 4.01 4.08 2jvjA6 GLY 97 HA3 0.00 -0.06 0.60 -0.51 4.01 4.05 2jvjA6 ALA 98 H 0.02 0.97 0.06 -0.55 8.40 8.90 2jvjA6 ALA 98 HA 0.03 0.05 0.42 -0.75 4.34 4.09 2jvjA6 ALA 98 HB3 0.04 -0.02 -0.29 -0.04 1.41 1.10 2jvjA6 LEU 99 H 0.06 0.86 0.33 -0.55 8.37 9.08 2jvjA6 LEU 99 HA 0.09 0.15 0.57 -0.75 4.35 4.41 2jvjA6 LEU 99 HB2 0.17 -0.06 0.23 -0.04 1.64 1.93 2jvjA6 LEU 99 HB3 0.50 0.02 0.14 -0.04 1.64 2.26 2jvjA6 LEU 99 HG 0.07 -0.01 0.09 -0.04 1.64 1.76 2jvjA6 LEU 99 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 2jvjA6 LEU 99 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 2jvjA6 THR 100 H -0.07 0.11 0.21 -0.55 8.28 7.98 2jvjA6 THR 100 HA -0.32 0.23 0.91 -0.75 4.39 4.46 2jvjA6 THR 100 HB -1.28 0.07 0.08 -0.04 4.32 3.14 2jvjA6 THR 100 HG23 -0.25 0.00 -0.07 -0.04 1.22 0.86 2jvjA6 HIS 101 H -0.52 0.21 0.23 -0.55 8.41 7.79 2jvjA6 HIS 101 HA 0.05 0.44 1.04 -0.75 4.63 5.41 2jvjA6 HIS 101 HB2 0.13 -0.15 0.03 -0.04 3.26 3.24 2jvjA6 HIS 101 HB3 0.05 0.03 -0.19 -0.04 3.20 3.05 2jvjA6 HIS 101 HD2 0.02 0.17 -0.01 -0.04 6.97 7.11 2jvjA6 HIS 101 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 2jvjA6 PHE 102 H 0.28 0.36 0.13 -0.55 8.34 8.56 2jvjA6 PHE 102 HA 0.02 -0.05 0.32 -0.75 4.62 4.16 2jvjA6 PHE 102 HB2 -0.03 0.27 -0.03 -0.04 3.15 3.32 2jvjA6 PHE 102 HB3 0.03 -0.01 -0.13 -0.04 3.06 2.90 2jvjA6 PHE 102 HD2 -0.03 0.01 -0.29 -0.04 7.28 6.93 2jvjA6 PHE 102 HE2 -0.03 0.07 -0.04 -0.04 7.38 7.34 2jvjA6 PHE 102 HZ -0.03 0.02 -0.01 -0.04 7.32 7.27 2jvjA6 ALA 103 H -0.42 0.12 0.08 -0.55 8.40 7.63 2jvjA6 ALA 103 HA 0.15 0.09 0.12 -0.75 4.34 3.95 2jvjA6 ALA 103 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 2jvjA6 LYS 104 H 0.20 0.05 -0.15 -0.55 8.42 7.97 2jvjA6 LYS 104 HA 0.18 0.35 0.65 -0.75 4.32 4.74 2jvjA6 LYS 104 HB2 0.16 -0.01 0.01 -0.04 1.87 1.99 2jvjA6 LYS 104 HB3 0.12 0.05 -0.06 -0.04 1.79 1.85 2jvjA6 LYS 104 HG2 0.13 -0.08 -0.00 -0.04 1.46 1.47 2jvjA6 LYS 104 HG3 0.23 -0.01 0.16 -0.04 1.46 1.80 2jvjA6 LYS 104 HD2 0.12 0.00 0.00 -0.04 1.69 1.78 2jvjA6 LYS 104 HD3 0.09 0.01 -0.02 -0.04 1.68 1.71 2jvjA6 LYS 104 HE2 0.08 -0.01 0.00 -0.04 2.99 3.02 2jvjA6 LYS 104 HE3 0.12 0.00 0.03 -0.04 2.99 3.10 2jvjA6 PRO 105 HA -0.07 0.10 0.56 -0.51 4.44 4.52 2jvjA6 PRO 105 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2jvjA6 PRO 105 HB3 -0.14 0.05 -0.06 -0.04 2.02 1.83 2jvjA6 PRO 105 HG2 0.10 0.00 -0.00 -0.04 2.03 2.09 2jvjA6 PRO 105 HG3 0.26 0.10 -0.09 -0.04 2.03 2.25 2jvjA6 PRO 105 HD2 0.14 0.07 0.03 -0.04 3.68 3.88 2jvjA6 PRO 105 HD3 0.24 0.38 -0.39 -0.04 3.65 3.83 2jvjA6 PHE 106 H 0.15 0.35 0.03 -0.55 8.34 8.31 2jvjA6 PHE 106 HA 0.01 0.14 0.77 -0.75 4.62 4.78 2jvjA6 PHE 106 HB2 0.04 0.03 -0.14 -0.04 3.15 3.04 2jvjA6 PHE 106 HB3 0.03 0.04 0.08 -0.04 3.06 3.17 2jvjA6 PHE 106 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 2jvjA6 PHE 106 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.31 2jvjA6 PHE 106 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2jvjA6 ASP 107 H 0.25 0.27 -0.22 -0.55 8.40 8.16 2jvjA6 ASP 107 HA -0.29 0.05 0.26 -0.75 4.63 3.91 2jvjA6 ASP 107 HB2 -0.14 0.34 0.24 -0.04 2.71 3.10 2jvjA6 ASP 107 HB3 -0.07 -0.05 0.04 -0.04 2.70 2.59 2jvjA6 ILE 108 H 0.02 0.24 0.10 -0.55 8.25 8.06 2jvjA6 ILE 108 HA 0.20 0.11 0.32 -0.75 4.18 4.05 2jvjA6 ILE 108 HB 0.06 0.10 -0.01 -0.04 1.89 2.00 2jvjA6 ILE 108 HG12 0.06 0.11 0.04 -0.04 1.49 1.65 2jvjA6 ILE 108 HG13 0.07 -0.06 0.14 -0.04 1.21 1.32 2jvjA6 ILE 108 HG23 0.18 0.02 0.02 -0.04 0.93 1.11 2jvjA6 ILE 108 HD13 -0.01 -0.08 0.05 -0.04 0.88 0.80 2jvjA6 ASP 109 H 0.01 0.07 -0.23 -0.55 8.40 7.70 2jvjA6 ASP 109 HA 0.04 0.14 0.31 -0.75 4.63 4.38 2jvjA6 ASP 109 HB2 -0.01 0.01 0.08 -0.04 2.71 2.74 2jvjA6 ASP 109 HB3 -0.01 0.00 0.00 -0.04 2.70 2.65 2jvjA6 GLU 110 H -0.00 0.01 -0.26 -0.55 8.60 7.80 2jvjA6 GLU 110 HA -0.01 0.09 0.44 -0.75 4.29 4.05 2jvjA6 GLU 110 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.01 2jvjA6 GLU 110 HB3 -0.04 0.10 0.00 -0.04 1.99 2.01 2jvjA6 GLU 110 HG2 -0.10 0.02 -0.18 -0.04 2.34 2.04 2jvjA6 GLU 110 HG3 -0.09 0.01 0.03 -0.04 2.34 2.26 2jvjA6 ILE 111 H 0.09 0.30 -0.54 -0.55 8.25 7.55 2jvjA6 ILE 111 HA 0.03 0.06 0.32 -0.75 4.18 3.83 2jvjA6 ILE 111 HB 0.24 0.16 0.19 -0.04 1.89 2.44 2jvjA6 ILE 111 HG12 0.11 0.14 -0.16 -0.04 1.49 1.55 2jvjA6 ILE 111 HG13 0.15 -0.06 -0.12 -0.04 1.21 1.14 2jvjA6 ILE 111 HG23 0.01 0.00 -0.16 -0.04 0.93 0.73 2jvjA6 ILE 111 HD13 0.03 0.03 -0.14 -0.04 0.88 0.77 2jvjA6 ARG 112 H 0.25 0.51 0.03 -0.55 8.46 8.71 2jvjA6 ARG 112 HA 0.31 0.07 0.37 -0.75 4.34 4.33 2jvjA6 ARG 112 HB2 0.28 0.04 0.02 -0.04 1.90 2.20 2jvjA6 ARG 112 HB3 0.51 -0.02 0.08 -0.04 1.80 2.33 2jvjA6 ARG 112 HG2 0.13 -0.01 0.20 -0.04 1.67 1.95 2jvjA6 ARG 112 HG3 0.11 0.10 0.03 -0.04 1.67 1.86 2jvjA6 ARG 112 HD2 0.04 -0.05 0.00 -0.04 3.22 3.17 2jvjA6 ARG 112 HD3 0.07 0.04 -0.04 -0.04 3.22 3.24 2jvjA6 ASP 113 H 0.09 0.42 -0.32 -0.55 8.40 8.04 2jvjA6 ASP 113 HA 0.06 0.07 0.31 -0.75 4.63 4.32 2jvjA6 ASP 113 HB2 0.03 0.05 0.08 -0.04 2.71 2.83 2jvjA6 ASP 113 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 2jvjA6 ALA 114 H 0.03 0.62 -0.14 -0.55 8.40 8.36 2jvjA6 ALA 114 HA 0.03 0.02 0.37 -0.75 4.34 4.00 2jvjA6 ALA 114 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 2jvjA6 VAL 115 H 0.03 0.46 -0.29 -0.55 8.24 7.89 2jvjA6 VAL 115 HA 0.03 0.11 0.45 -0.75 4.13 3.96 2jvjA6 VAL 115 HB -0.18 -0.01 -0.03 -0.04 2.12 1.87 2jvjA6 VAL 115 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.77 2jvjA6 VAL 115 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.89 2jvjA6 LYS 116 H 0.07 0.36 -0.28 -0.55 8.42 8.02 2jvjA6 LYS 116 HA 0.07 0.12 0.58 -0.75 4.32 4.34 2jvjA6 LYS 116 HB2 0.07 -0.04 0.06 -0.04 1.87 1.92 2jvjA6 LYS 116 HB3 0.11 -0.00 0.07 -0.04 1.79 1.93 2jvjA6 LYS 116 HG2 0.07 0.12 0.24 -0.04 1.46 1.84 2jvjA6 LYS 116 HG3 0.05 -0.00 -0.21 -0.04 1.46 1.26 2jvjA6 LYS 116 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.63 2jvjA6 LYS 116 HD3 0.09 -0.03 -0.12 -0.04 1.68 1.58 2jvjA6 LYS 116 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 2jvjA6 LYS 116 HE3 0.05 -0.11 -0.04 -0.04 2.99 2.85 2jvjA6 LYS 117 H 0.06 0.33 -0.23 -0.55 8.42 8.02 2jvjA6 LYS 117 HA 0.04 0.10 0.68 -0.75 4.32 4.39 2jvjA6 LYS 117 HB2 0.06 0.01 0.16 -0.04 1.87 2.05 2jvjA6 LYS 117 HB3 0.06 -0.07 -0.03 -0.04 1.79 1.72 2jvjA6 LYS 117 HG2 0.04 0.10 0.02 -0.04 1.46 1.58 2jvjA6 LYS 117 HG3 0.03 -0.12 -0.04 -0.04 1.46 1.29 2jvjA6 LYS 117 HD2 0.03 0.09 0.03 -0.04 1.69 1.80 2jvjA6 LYS 117 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 2jvjA6 LYS 117 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2jvjA6 LYS 117 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91 2jvjA6 TYR 118 H 0.14 0.59 -0.11 -0.55 8.29 8.35 2jvjA6 TYR 118 HA 0.00 0.09 0.58 -0.75 4.56 4.47 2jvjA6 TYR 118 HB2 -0.02 -0.10 0.09 -0.04 3.06 3.00 2jvjA6 TYR 118 HB3 -0.03 0.12 0.21 -0.04 2.98 3.24 2jvjA6 TYR 118 HD2 -0.01 0.01 0.04 -0.04 7.15 7.15 2jvjA6 TYR 118 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.78 2jvjA6 LEU 119 H -0.03 0.48 -0.89 -0.55 8.37 7.39 2jvjA6 LEU 119 HA -0.20 0.10 0.67 -0.75 4.35 4.18 2jvjA6 LEU 119 HB2 -0.04 0.29 -0.11 -0.04 1.64 1.74 2jvjA6 LEU 119 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 2jvjA6 LEU 119 HG -0.03 -0.08 -0.25 -0.04 1.64 1.24 2jvjA6 LEU 119 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 2jvjA6 LEU 119 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jvjA6 PRO 120 HA -0.06 0.07 0.25 -0.51 4.44 4.19 2jvjA6 PRO 120 HB2 -0.05 -0.21 0.08 -0.04 2.28 2.07 2jvjA6 PRO 120 HB3 -0.07 0.06 0.05 -0.04 2.02 2.03 2jvjA6 PRO 120 HG2 -0.08 -0.02 0.08 -0.04 2.03 1.97 2jvjA6 PRO 120 HG3 -0.12 0.11 0.04 -0.04 2.03 2.03 2jvjA6 PRO 120 HD2 -0.17 0.16 0.14 -0.04 3.68 3.77 2jvjA6 PRO 120 HD3 -0.30 0.15 0.00 -0.04 3.65 3.46 2jvjA6 LEU 121 H -0.04 0.14 0.01 -0.55 8.37 7.93 2jvjA6 LEU 121 HA -0.02 0.02 0.23 -0.75 4.35 3.84 2jvjA6 LEU 121 HB2 -0.01 -0.00 -0.25 -0.04 1.64 1.33 2jvjA6 LEU 121 HB3 -0.01 0.28 0.16 -0.04 1.64 2.04 2jvjA6 LEU 121 HG -0.00 -0.02 0.20 -0.04 1.64 1.78 2jvjA6 LEU 121 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 2jvjA6 LEU 121 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2jvjA6 LYS 122 H -0.02 -0.12 -0.59 -0.55 8.42 7.14 2jvjA6 LYS 122 HA -0.01 0.21 0.48 -0.75 4.32 4.25 2jvjA6 LYS 122 HB2 -0.01 0.20 -0.03 -0.04 1.87 1.99 2jvjA6 LYS 122 HB3 -0.02 -0.18 0.08 -0.04 1.79 1.63 2jvjA6 LYS 122 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.27 2jvjA6 LYS 122 HG3 -0.01 0.12 0.00 -0.04 1.46 1.53 2jvjA6 LYS 122 HD2 -0.01 0.17 0.05 -0.04 1.69 1.86 2jvjA6 LYS 122 HD3 -0.01 -0.51 0.16 -0.04 1.68 1.27 2jvjA6 LYS 122 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2jvjA6 LYS 122 HE3 -0.02 0.11 0.02 -0.04 2.99 3.07 2jvjA6 SER 123 H -0.01 -0.00 -0.05 -0.55 8.46 7.85 2jvjA6 SER 123 HA -0.01 0.13 0.40 -0.75 4.49 4.25 2jvjA6 SER 123 HB2 -0.01 0.33 0.03 -0.04 3.95 4.27 2jvjA6 SER 123 HB3 -0.01 -0.15 -0.11 -0.04 3.93 3.63 2jvjA6 ASN 124 H -0.01 0.01 0.11 -0.55 8.53 8.10 2jvjA6 ASN 124 HA 0.00 0.31 0.90 -0.75 4.76 5.21 2jvjA6 ASN 124 HB2 -0.01 -0.08 0.18 -0.04 2.88 2.92 2jvjA6 ASN 124 HB3 -0.00 -0.01 -0.00 -0.04 2.79 2.74 2jvjA6 ASN 124 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 2jvjA6 ASN 124 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 2jvjA6 LEU 125 H -0.01 0.02 0.16 -0.55 8.37 7.99 2jvjA6 LEU 125 HA 0.01 0.06 0.30 -0.75 4.35 3.96 2jvjA6 LEU 125 HB2 -0.01 -0.17 -0.14 -0.04 1.64 1.28 2jvjA6 LEU 125 HB3 0.01 0.26 0.24 -0.04 1.64 2.11 2jvjA6 LEU 125 HG 0.08 0.03 0.07 -0.04 1.64 1.78 2jvjA6 LEU 125 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2jvjA6 LEU 125 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.79 2jvjA6 GLU 126 H -0.03 -0.05 -0.07 -0.55 8.60 7.91 2jvjA6 GLU 126 HA 0.07 0.03 0.20 -0.75 4.29 3.83 2jvjA6 GLU 126 HB2 -0.26 0.03 -0.04 -0.04 2.09 1.78 2jvjA6 GLU 126 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.94 2jvjA6 GLU 126 HG2 -0.07 0.06 0.00 -0.04 2.34 2.29 2jvjA6 GLU 126 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 2jvjA6 HIS 127 H 0.23 0.05 0.19 -0.55 8.41 8.34 2jvjA6 HIS 127 HA 0.24 0.20 0.80 -0.75 4.63 5.12 2jvjA6 HIS 127 HB2 0.11 0.14 0.12 -0.04 3.26 3.59 2jvjA6 HIS 127 HB3 0.13 -0.03 0.11 -0.04 3.20 3.37 2jvjA6 HIS 127 HD2 0.11 -0.02 -0.05 -0.04 6.97 6.96 2jvjA6 HIS 127 HE1 0.13 -0.03 0.02 -0.04 7.75 7.82 2jvjA6 HIS 128 H 0.31 0.03 0.08 -0.55 8.41 8.28 2jvjA6 HIS 128 HA 0.01 0.19 0.80 -0.75 4.63 4.88 2jvjA6 HIS 128 HB2 0.07 0.04 0.11 -0.04 3.26 3.44 2jvjA6 HIS 128 HB3 0.07 -0.01 0.24 -0.04 3.20 3.46 2jvjA6 HIS 128 HD2 -0.09 0.03 0.07 -0.04 6.97 6.93 2jvjA6 HIS 128 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 2jvjA6 HIS 129 H 0.07 0.42 0.02 -0.55 8.41 8.37 2jvjA6 HIS 129 HA -0.09 0.13 0.46 -0.75 4.63 4.38 2jvjA6 HIS 129 HB2 0.02 -0.02 0.14 -0.04 3.26 3.35 2jvjA6 HIS 129 HB3 0.03 0.01 -0.18 -0.04 3.20 3.02 2jvjA6 HIS 129 HD2 0.09 -0.04 -0.65 -0.04 6.97 6.32 2jvjA6 HIS 129 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.59 2jvjA6 HIS 130 H -0.37 0.23 0.10 -0.55 8.41 7.83 2jvjA6 HIS 130 HA -0.12 0.08 0.52 -0.75 4.63 4.36 2jvjA6 HIS 130 HB2 -0.12 0.00 0.00 -0.04 3.26 3.10 2jvjA6 HIS 130 HB3 -0.34 0.13 -0.19 -0.04 3.20 2.76 2jvjA6 HIS 130 HD2 -0.48 -0.12 -0.01 -0.04 6.97 6.32 2jvjA6 HIS 130 HE1 0.08 0.02 -0.05 -0.04 7.75 7.75 2jvjA6 HIS 131 H 0.09 0.17 0.07 -0.55 8.41 8.19 2jvjA6 HIS 131 HA -0.11 0.09 0.67 -0.75 4.63 4.52 2jvjA6 HIS 131 HB2 -0.02 0.01 0.08 -0.04 3.26 3.29 2jvjA6 HIS 131 HB3 0.00 0.01 0.21 -0.04 3.20 3.37 2jvjA6 HIS 131 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 2jvjA6 HIS 131 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2jvjA6 HIS 132 H -0.32 0.31 0.14 -0.55 8.41 7.99 2jvjA6 HIS 132 HA -0.16 0.06 0.11 -0.75 4.63 3.89 2jvjA6 HIS 132 HB2 0.07 0.27 0.17 -0.04 3.26 3.74 2jvjA6 HIS 132 HB3 0.12 -0.01 -0.16 -0.04 3.20 3.12 2jvjA6 HIS 132 HD2 0.02 0.00 0.04 -0.04 6.97 6.98 2jvjA6 HIS 132 HE1 0.06 -0.02 0.00 -0.04 7.75 7.75