============================================================================= 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 17.127 11.472 -0.362 -99.200 -91.000 PHE 23 1.000 -4.074 10.184 -0.945 -99.200 -91.000 TYR 28 0.840 -7.239 6.847 1.658 -99.200 -91.000 PHE 31 1.000 4.007 8.373 10.337 -99.200 -91.000 TYR 84 0.840 7.364 -4.942 -13.335 -99.200 -91.000 HIS 101 0.900 0.385 0.538 -8.114 -99.200 -91.000 PHE 102 1.000 1.757 -2.867 -13.213 -99.200 -91.000 PHE 106 1.000 3.574 8.248 -13.298 -99.200 -91.000 TYR 118 0.840 -7.874 -3.096 -3.331 -99.200 -91.000 HIS 127 0.900 -17.038 -9.102 -5.520 -99.200 -91.000 HIS 128 0.900 -21.985 -14.818 -0.854 -99.200 -91.000 HIS 129 0.900 -14.992 -8.370 2.916 -99.200 -91.000 HIS 130 0.900 -19.231 -14.826 6.710 -99.200 -91.000 HIS 131 0.900 -14.209 -19.775 2.319 -99.200 -91.000 HIS 132 0.900 -19.066 -22.916 6.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvjA7 MET 1 HA 0.04 -0.07 0.19 -0.75 4.52 3.94 2jvjA7 MET 1 HB2 0.03 -0.02 0.07 -0.04 2.15 2.20 2jvjA7 MET 1 HB3 0.03 -0.08 -0.02 -0.04 2.03 1.93 2jvjA7 MET 1 HG2 0.06 -0.12 0.07 -0.04 2.63 2.59 2jvjA7 MET 1 HG3 0.06 0.47 0.23 -0.04 2.56 3.28 2jvjA7 MET 1 HE3 0.03 -0.03 0.02 -0.04 2.10 2.07 2jvjA7 MET 2 H 0.03 0.12 0.03 -0.55 8.47 8.10 2jvjA7 MET 2 HA 0.02 0.19 0.79 -0.75 4.52 4.76 2jvjA7 MET 2 HB2 0.01 -0.18 0.20 -0.04 2.15 2.14 2jvjA7 MET 2 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 2jvjA7 MET 2 HG2 0.01 0.06 -0.01 -0.04 2.63 2.66 2jvjA7 MET 2 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 2jvjA7 MET 2 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 2jvjA7 ASN 3 H 0.02 -0.12 0.18 -0.55 8.53 8.06 2jvjA7 ASN 3 HA 0.03 0.28 0.82 -0.75 4.76 5.12 2jvjA7 ASN 3 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 2jvjA7 ASN 3 HB3 0.02 0.04 -0.10 -0.04 2.79 2.71 2jvjA7 ASN 3 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.87 2jvjA7 ASN 3 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2jvjA7 GLU 4 H 0.03 -0.18 0.12 -0.55 8.60 8.02 2jvjA7 GLU 4 HA 0.13 0.10 0.67 -0.75 4.29 4.43 2jvjA7 GLU 4 HB2 0.03 -0.15 0.19 -0.04 2.09 2.12 2jvjA7 GLU 4 HB3 -0.08 0.07 0.13 -0.04 1.99 2.07 2jvjA7 GLU 4 HG2 -0.07 0.15 -0.57 -0.04 2.34 1.81 2jvjA7 GLU 4 HG3 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2jvjA7 LYS 5 H 0.18 0.24 0.20 -0.55 8.42 8.49 2jvjA7 LYS 5 HA 0.11 0.04 0.77 -0.75 4.32 4.49 2jvjA7 LYS 5 HB2 0.04 -0.22 -0.02 -0.04 1.87 1.63 2jvjA7 LYS 5 HB3 0.05 0.28 -0.16 -0.04 1.79 1.93 2jvjA7 LYS 5 HG2 0.06 0.18 -0.34 -0.04 1.46 1.32 2jvjA7 LYS 5 HG3 0.04 -0.25 0.14 -0.04 1.46 1.35 2jvjA7 LYS 5 HD2 0.02 0.40 -0.17 -0.04 1.69 1.90 2jvjA7 LYS 5 HD3 0.03 0.08 -0.25 -0.04 1.68 1.50 2jvjA7 LYS 5 HE2 0.03 -0.16 -0.01 -0.04 2.99 2.81 2jvjA7 LYS 5 HE3 0.02 0.06 -0.02 -0.04 2.99 3.02 2jvjA7 ILE 6 H 0.08 0.32 -0.13 -0.55 8.25 7.97 2jvjA7 ILE 6 HA -0.05 0.30 0.85 -0.75 4.18 4.52 2jvjA7 ILE 6 HB -0.05 -0.11 -0.15 -0.04 1.89 1.54 2jvjA7 ILE 6 HG12 -0.32 0.08 -0.01 -0.04 1.49 1.20 2jvjA7 ILE 6 HG13 -0.29 -0.14 -0.57 -0.04 1.21 0.17 2jvjA7 ILE 6 HG23 -0.13 -0.01 -0.23 -0.04 0.93 0.53 2jvjA7 ILE 6 HD13 -0.96 0.01 -0.13 -0.04 0.88 -0.24 2jvjA7 LEU 7 H -0.02 0.68 0.39 -0.55 8.37 8.88 2jvjA7 LEU 7 HA 0.09 0.11 1.03 -0.75 4.35 4.82 2jvjA7 LEU 7 HB2 0.02 0.10 -0.03 -0.04 1.64 1.69 2jvjA7 LEU 7 HB3 0.01 -0.10 0.06 -0.04 1.64 1.57 2jvjA7 LEU 7 HG 0.03 0.05 -0.03 -0.04 1.64 1.64 2jvjA7 LEU 7 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.65 2jvjA7 LEU 7 HD23 0.13 0.02 -0.03 -0.04 0.89 0.97 2jvjA7 ILE 8 H 0.06 0.61 0.18 -0.55 8.25 8.55 2jvjA7 ILE 8 HA -0.01 0.11 0.90 -0.75 4.18 4.42 2jvjA7 ILE 8 HB 0.01 0.14 0.20 -0.04 1.89 2.21 2jvjA7 ILE 8 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 2jvjA7 ILE 8 HG13 -0.01 0.04 -0.14 -0.04 1.21 1.05 2jvjA7 ILE 8 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.63 2jvjA7 ILE 8 HD13 0.05 -0.03 -0.38 -0.04 0.88 0.47 2jvjA7 VAL 9 H -0.01 0.77 0.10 -0.55 8.24 8.55 2jvjA7 VAL 9 HA 0.01 0.22 0.97 -0.75 4.13 4.57 2jvjA7 VAL 9 HB -0.01 -0.28 0.30 -0.04 2.12 2.08 2jvjA7 VAL 9 HG13 -0.00 -0.03 -0.34 -0.04 0.97 0.55 2jvjA7 VAL 9 HG23 0.00 0.07 -0.10 -0.04 0.95 0.88 2jvjA7 ASP 10 H -0.01 0.59 0.15 -0.55 8.40 8.58 2jvjA7 ASP 10 HA -0.02 -0.04 0.47 -0.75 4.63 4.29 2jvjA7 ASP 10 HB2 -0.02 0.15 -0.03 -0.04 2.71 2.78 2jvjA7 ASP 10 HB3 -0.02 -0.01 -0.28 -0.04 2.70 2.35 2jvjA7 ASP 11 H -0.05 0.16 0.09 -0.55 8.40 8.05 2jvjA7 ASP 11 HA -0.08 0.15 0.22 -0.75 4.63 4.15 2jvjA7 ASP 11 HB2 -0.06 0.04 0.22 -0.04 2.71 2.87 2jvjA7 ASP 11 HB3 -0.11 0.02 0.23 -0.04 2.70 2.80 2jvjA7 GLN 12 H -0.08 0.25 -0.65 -0.55 8.47 7.45 2jvjA7 GLN 12 HA -0.21 0.19 0.90 -0.75 4.36 4.49 2jvjA7 GLN 12 HB2 -0.03 -0.05 0.07 -0.04 2.15 2.10 2jvjA7 GLN 12 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 2jvjA7 GLN 12 HG2 -0.04 -0.06 -0.11 -0.04 2.40 2.15 2jvjA7 GLN 12 HG3 -0.02 0.05 -0.02 -0.04 2.39 2.36 2jvjA7 GLN 12 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.94 2jvjA7 GLN 12 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 2jvjA7 TYR 13 H -0.06 0.18 0.16 -0.55 8.29 8.02 2jvjA7 TYR 13 HA -0.01 0.14 0.08 -0.75 4.56 4.01 2jvjA7 TYR 13 HB2 -0.01 -0.06 0.17 -0.04 3.06 3.12 2jvjA7 TYR 13 HB3 -0.01 0.06 0.03 -0.04 2.98 3.02 2jvjA7 TYR 13 HD2 -0.01 -0.02 0.07 -0.04 7.15 7.16 2jvjA7 TYR 13 HE2 -0.00 0.01 0.04 -0.04 6.85 6.86 2jvjA7 GLY 14 H 0.08 0.03 -0.10 -0.55 8.43 7.89 2jvjA7 GLY 14 HA2 0.03 0.28 1.01 -0.51 4.01 4.82 2jvjA7 GLY 14 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 2jvjA7 ILE 15 H 0.01 0.18 -0.15 -0.55 8.25 7.73 2jvjA7 ILE 15 HA -0.00 0.12 0.52 -0.75 4.18 4.06 2jvjA7 ILE 15 HB -0.01 0.05 0.05 -0.04 1.89 1.94 2jvjA7 ILE 15 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.44 2jvjA7 ILE 15 HG13 0.00 -0.15 -0.03 -0.04 1.21 0.99 2jvjA7 ILE 15 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2jvjA7 ILE 15 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 2jvjA7 ARG 16 H -0.02 0.26 -0.09 -0.55 8.46 8.06 2jvjA7 ARG 16 HA -0.02 0.09 0.29 -0.75 4.34 3.95 2jvjA7 ARG 16 HB2 -0.03 0.11 0.06 -0.04 1.90 2.01 2jvjA7 ARG 16 HB3 -0.05 -0.00 -0.08 -0.04 1.80 1.62 2jvjA7 ARG 16 HG2 -0.02 -0.03 0.20 -0.04 1.67 1.78 2jvjA7 ARG 16 HG3 -0.02 0.05 0.10 -0.04 1.67 1.76 2jvjA7 ARG 16 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.02 2jvjA7 ARG 16 HD3 -0.04 0.12 -0.04 -0.04 3.22 3.22 2jvjA7 ILE 17 H -0.03 0.05 -0.53 -0.55 8.25 7.19 2jvjA7 ILE 17 HA -0.10 0.21 0.64 -0.75 4.18 4.18 2jvjA7 ILE 17 HB -0.07 0.02 -0.01 -0.04 1.89 1.79 2jvjA7 ILE 17 HG12 -0.05 0.04 -0.01 -0.04 1.49 1.43 2jvjA7 ILE 17 HG13 -0.05 -0.03 -0.07 -0.04 1.21 1.01 2jvjA7 ILE 17 HG23 -0.02 0.00 0.01 -0.04 0.93 0.88 2jvjA7 ILE 17 HD13 -0.13 0.01 0.05 -0.04 0.88 0.78 2jvjA7 LEU 18 H -0.02 0.43 -0.07 -0.55 8.37 8.17 2jvjA7 LEU 18 HA -0.03 0.07 0.51 -0.75 4.35 4.14 2jvjA7 LEU 18 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.66 2jvjA7 LEU 18 HB3 -0.02 0.24 0.21 -0.04 1.64 2.03 2jvjA7 LEU 18 HG -0.01 0.13 0.19 -0.04 1.64 1.91 2jvjA7 LEU 18 HD13 -0.02 -0.02 -0.27 -0.04 0.93 0.58 2jvjA7 LEU 18 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2jvjA7 LEU 19 H -0.00 0.51 -0.27 -0.55 8.37 8.06 2jvjA7 LEU 19 HA 0.03 -0.00 0.36 -0.75 4.35 3.97 2jvjA7 LEU 19 HB2 0.04 0.19 -0.03 -0.04 1.64 1.81 2jvjA7 LEU 19 HB3 0.15 -0.02 -0.09 -0.04 1.64 1.64 2jvjA7 LEU 19 HG 0.05 -0.05 0.01 -0.04 1.64 1.62 2jvjA7 LEU 19 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 2jvjA7 LEU 19 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 2jvjA7 ASN 20 H -0.01 0.17 -0.73 -0.55 8.53 7.41 2jvjA7 ASN 20 HA 0.06 0.11 0.61 -0.75 4.76 4.79 2jvjA7 ASN 20 HB2 -0.06 0.27 0.26 -0.04 2.88 3.31 2jvjA7 ASN 20 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 2jvjA7 ASN 20 HD21 -0.68 -0.16 0.13 -0.04 7.03 6.29 2jvjA7 ASN 20 HD22 -0.22 -0.02 0.06 -0.04 7.74 7.51 2jvjA7 GLU 21 H -0.03 0.42 -0.00 -0.55 8.60 8.45 2jvjA7 GLU 21 HA -0.02 0.05 0.29 -0.75 4.29 3.86 2jvjA7 GLU 21 HB2 -0.04 0.06 0.12 -0.04 2.09 2.19 2jvjA7 GLU 21 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 2jvjA7 GLU 21 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 2jvjA7 GLU 21 HG3 -0.03 0.15 0.11 -0.04 2.34 2.53 2jvjA7 VAL 22 H -0.07 0.35 -0.42 -0.55 8.24 7.56 2jvjA7 VAL 22 HA -0.20 0.06 0.53 -0.75 4.13 3.76 2jvjA7 VAL 22 HB -0.38 0.02 0.17 -0.04 2.12 1.89 2jvjA7 VAL 22 HG13 -0.93 -0.02 -0.09 -0.04 0.97 -0.11 2jvjA7 VAL 22 HG23 -0.14 0.10 -0.03 -0.04 0.95 0.83 2jvjA7 PHE 23 H 0.04 0.59 0.07 -0.55 8.34 8.49 2jvjA7 PHE 23 HA 0.05 0.10 0.76 -0.75 4.62 4.78 2jvjA7 PHE 23 HB2 0.15 0.12 0.12 -0.04 3.15 3.50 2jvjA7 PHE 23 HB3 0.31 -0.10 -0.00 -0.04 3.06 3.22 2jvjA7 PHE 23 HD2 0.09 0.01 0.00 -0.04 7.28 7.35 2jvjA7 PHE 23 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 2jvjA7 PHE 23 HZ 0.11 -0.06 -0.03 -0.04 7.32 7.29 2jvjA7 ASN 24 H 0.17 0.31 0.30 -0.55 8.53 8.76 2jvjA7 ASN 24 HA 0.17 -0.12 0.16 -0.75 4.76 4.22 2jvjA7 ASN 24 HB2 0.10 -0.01 0.31 -0.04 2.88 3.24 2jvjA7 ASN 24 HB3 0.07 0.04 0.05 -0.04 2.79 2.91 2jvjA7 ASN 24 HD21 0.18 -0.02 -0.06 -0.04 7.03 7.09 2jvjA7 ASN 24 HD22 0.10 0.02 -0.24 -0.04 7.74 7.58 2jvjA7 LYS 25 H 0.06 0.10 -0.43 -0.55 8.42 7.60 2jvjA7 LYS 25 HA 0.05 0.15 0.76 -0.75 4.32 4.52 2jvjA7 LYS 25 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 2jvjA7 LYS 25 HB3 0.02 -0.05 0.02 -0.04 1.79 1.75 2jvjA7 LYS 25 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 2jvjA7 LYS 25 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 2jvjA7 LYS 25 HD2 -0.02 0.28 0.10 -0.04 1.69 2.01 2jvjA7 LYS 25 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 2jvjA7 LYS 25 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2jvjA7 LYS 25 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2jvjA7 GLU 26 H 0.05 0.04 0.02 -0.55 8.60 8.16 2jvjA7 GLU 26 HA 0.00 0.20 0.89 -0.75 4.29 4.63 2jvjA7 GLU 26 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 2jvjA7 GLU 26 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.85 2jvjA7 GLU 26 HG2 -0.00 -0.02 0.11 -0.04 2.34 2.38 2jvjA7 GLU 26 HG3 0.01 0.01 0.13 -0.04 2.34 2.45 2jvjA7 GLY 27 H 0.10 0.10 0.37 -0.55 8.43 8.45 2jvjA7 GLY 27 HA2 -0.12 0.12 0.69 -0.51 4.01 4.19 2jvjA7 GLY 27 HA3 0.37 -0.12 0.40 -0.51 4.01 4.16 2jvjA7 TYR 28 H 0.24 0.36 -0.08 -0.55 8.29 8.26 2jvjA7 TYR 28 HA 0.04 0.14 0.43 -0.75 4.56 4.41 2jvjA7 TYR 28 HB2 -0.02 -0.08 -0.20 -0.04 3.06 2.71 2jvjA7 TYR 28 HB3 -0.02 -0.21 -0.20 -0.04 2.98 2.50 2jvjA7 TYR 28 HD2 -0.41 -0.13 -0.12 -0.04 7.15 6.46 2jvjA7 TYR 28 HE2 -0.29 -0.00 -0.06 -0.04 6.85 6.45 2jvjA7 GLN 29 H 0.21 -0.15 -0.29 -0.55 8.47 7.69 2jvjA7 GLN 29 HA 0.15 0.40 0.84 -0.75 4.36 4.99 2jvjA7 GLN 29 HB2 0.09 0.63 0.35 -0.04 2.15 3.18 2jvjA7 GLN 29 HB3 0.09 -0.33 0.32 -0.04 2.02 2.06 2jvjA7 GLN 29 HG2 0.06 0.16 -0.01 -0.04 2.40 2.56 2jvjA7 GLN 29 HG3 0.06 -0.15 0.05 -0.04 2.39 2.30 2jvjA7 GLN 29 HE21 0.23 -0.14 -0.10 -0.04 6.97 6.92 2jvjA7 GLN 29 HE22 0.29 -0.03 -0.11 -0.04 7.69 7.79 2jvjA7 THR 30 H 0.20 0.16 -0.45 -0.55 8.28 7.65 2jvjA7 THR 30 HA 0.11 0.33 0.20 -0.75 4.39 4.29 2jvjA7 THR 30 HB 0.14 0.00 -0.20 -0.04 4.32 4.22 2jvjA7 THR 30 HG23 0.18 -0.03 -0.15 -0.04 1.22 1.18 2jvjA7 PHE 31 H 0.19 0.39 0.50 -0.55 8.34 8.87 2jvjA7 PHE 31 HA 0.03 0.22 0.96 -0.75 4.62 5.08 2jvjA7 PHE 31 HB2 0.02 0.21 0.11 -0.04 3.15 3.45 2jvjA7 PHE 31 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 2jvjA7 PHE 31 HD2 0.02 0.12 0.01 -0.04 7.28 7.40 2jvjA7 PHE 31 HE2 0.02 0.01 0.03 -0.04 7.38 7.39 2jvjA7 PHE 31 HZ 0.01 -0.01 0.02 -0.04 7.32 7.31 2jvjA7 GLN 32 H -0.43 0.17 0.19 -0.55 8.47 7.85 2jvjA7 GLN 32 HA -0.01 0.27 0.95 -0.75 4.36 4.81 2jvjA7 GLN 32 HB2 -0.06 -0.05 -0.06 -0.04 2.15 1.94 2jvjA7 GLN 32 HB3 -0.15 0.12 -0.23 -0.04 2.02 1.72 2jvjA7 GLN 32 HG2 -0.16 -0.02 0.14 -0.04 2.40 2.32 2jvjA7 GLN 32 HG3 -0.12 -0.01 -0.07 -0.04 2.39 2.15 2jvjA7 GLN 32 HE21 -0.40 0.05 0.01 -0.04 6.97 6.59 2jvjA7 GLN 32 HE22 -0.22 -0.01 -0.00 -0.04 7.69 7.42 2jvjA7 ALA 33 H 0.02 0.60 0.39 -0.55 8.40 8.87 2jvjA7 ALA 33 HA 0.07 0.13 0.85 -0.75 4.34 4.64 2jvjA7 ALA 33 HB3 0.04 0.02 -0.11 -0.04 1.41 1.33 2jvjA7 ALA 34 H 0.03 0.21 0.12 -0.55 8.40 8.21 2jvjA7 ALA 34 HA -0.01 0.11 0.76 -0.75 4.34 4.44 2jvjA7 ALA 34 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2jvjA7 ASN 35 H 0.02 0.09 0.07 -0.55 8.53 8.15 2jvjA7 ASN 35 HA 0.00 0.26 0.36 -0.75 4.76 4.62 2jvjA7 ASN 35 HB2 0.01 -0.32 0.00 -0.04 2.88 2.53 2jvjA7 ASN 35 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 2jvjA7 ASN 35 HD21 0.01 0.06 -0.10 -0.04 7.03 6.96 2jvjA7 ASN 35 HD22 0.00 0.23 0.04 -0.04 7.74 7.97 2jvjA7 GLY 36 H 0.00 0.28 0.00 -0.55 8.43 8.17 2jvjA7 GLY 36 HA2 0.00 0.16 0.48 -0.51 4.01 4.14 2jvjA7 GLY 36 HA3 -0.00 0.09 0.23 -0.51 4.01 3.82 2jvjA7 LEU 37 H 0.00 0.05 -0.28 -0.55 8.37 7.59 2jvjA7 LEU 37 HA 0.00 0.20 0.46 -0.75 4.35 4.25 2jvjA7 LEU 37 HB2 0.00 -0.08 0.02 -0.04 1.64 1.55 2jvjA7 LEU 37 HB3 0.00 0.12 -0.07 -0.04 1.64 1.66 2jvjA7 LEU 37 HG 0.00 0.07 -0.03 -0.04 1.64 1.65 2jvjA7 LEU 37 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 2jvjA7 LEU 37 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2jvjA7 GLN 38 H 0.01 -0.01 -0.33 -0.55 8.47 7.59 2jvjA7 GLN 38 HA 0.02 0.17 0.53 -0.75 4.36 4.33 2jvjA7 GLN 38 HB2 0.02 -0.05 0.15 -0.04 2.15 2.24 2jvjA7 GLN 38 HB3 0.04 -0.01 0.18 -0.04 2.02 2.19 2jvjA7 GLN 38 HG2 0.04 0.08 0.10 -0.04 2.40 2.58 2jvjA7 GLN 38 HG3 0.05 -0.07 0.10 -0.04 2.39 2.42 2jvjA7 GLN 38 HE21 0.19 0.08 0.06 -0.04 6.97 7.26 2jvjA7 GLN 38 HE22 0.10 0.01 0.05 -0.04 7.69 7.81 2jvjA7 ALA 39 H 0.02 0.30 -0.31 -0.55 8.40 7.86 2jvjA7 ALA 39 HA 0.03 0.08 0.39 -0.75 4.34 4.10 2jvjA7 ALA 39 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 2jvjA7 LEU 40 H 0.00 0.19 -0.49 -0.55 8.37 7.52 2jvjA7 LEU 40 HA -0.01 0.09 0.44 -0.75 4.35 4.12 2jvjA7 LEU 40 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.74 2jvjA7 LEU 40 HB3 -0.00 0.15 0.11 -0.04 1.64 1.85 2jvjA7 LEU 40 HG -0.01 0.02 -0.02 -0.04 1.64 1.60 2jvjA7 LEU 40 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.83 2jvjA7 LEU 40 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 2jvjA7 ASP 41 H -0.00 0.39 -0.22 -0.55 8.40 8.02 2jvjA7 ASP 41 HA -0.02 0.07 0.40 -0.75 4.63 4.33 2jvjA7 ASP 41 HB2 0.00 0.15 0.29 -0.04 2.71 3.10 2jvjA7 ASP 41 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 2jvjA7 ILE 42 H -0.02 0.43 -0.23 -0.55 8.25 7.88 2jvjA7 ILE 42 HA -0.14 0.05 0.52 -0.75 4.18 3.85 2jvjA7 ILE 42 HB -0.02 0.06 0.07 -0.04 1.89 1.96 2jvjA7 ILE 42 HG12 0.00 0.19 0.08 -0.04 1.49 1.73 2jvjA7 ILE 42 HG13 0.06 -0.03 -0.00 -0.04 1.21 1.20 2jvjA7 ILE 42 HG23 -0.17 -0.01 0.01 -0.04 0.93 0.73 2jvjA7 ILE 42 HD13 -0.39 -0.00 -0.02 -0.04 0.88 0.42 2jvjA7 VAL 43 H -0.02 0.50 -0.23 -0.55 8.24 7.94 2jvjA7 VAL 43 HA -0.02 0.02 0.39 -0.75 4.13 3.77 2jvjA7 VAL 43 HB -0.01 0.06 0.09 -0.04 2.12 2.21 2jvjA7 VAL 43 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.90 2jvjA7 VAL 43 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 2jvjA7 THR 44 H -0.03 0.32 -0.52 -0.55 8.28 7.51 2jvjA7 THR 44 HA -0.02 0.19 0.83 -0.75 4.39 4.64 2jvjA7 THR 44 HB -0.01 -0.05 0.01 -0.04 4.32 4.22 2jvjA7 THR 44 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 2jvjA7 LYS 45 H -0.06 0.08 -0.17 -0.55 8.42 7.72 2jvjA7 LYS 45 HA -0.05 0.09 0.66 -0.75 4.32 4.27 2jvjA7 LYS 45 HB2 -0.13 -0.11 0.31 -0.04 1.87 1.90 2jvjA7 LYS 45 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 2jvjA7 LYS 45 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.35 2jvjA7 LYS 45 HG3 -0.06 0.11 0.03 -0.04 1.46 1.50 2jvjA7 LYS 45 HD2 -0.06 -0.06 -0.04 -0.04 1.69 1.49 2jvjA7 LYS 45 HD3 -0.10 -0.08 -0.21 -0.04 1.68 1.24 2jvjA7 LYS 45 HE2 -0.13 -0.07 -0.03 -0.04 2.99 2.72 2jvjA7 LYS 45 HE3 -0.22 0.03 -0.02 -0.04 2.99 2.73 2jvjA7 GLU 46 H -0.10 0.37 0.28 -0.55 8.60 8.60 2jvjA7 GLU 46 HA -0.05 0.18 0.64 -0.75 4.29 4.30 2jvjA7 GLU 46 HB2 -0.09 -0.04 0.02 -0.04 2.09 1.94 2jvjA7 GLU 46 HB3 -0.04 0.05 0.01 -0.04 1.99 1.97 2jvjA7 GLU 46 HG2 -0.14 0.06 -0.07 -0.04 2.34 2.15 2jvjA7 GLU 46 HG3 -0.28 -0.12 0.04 -0.04 2.34 1.94 2jvjA7 ARG 47 H -0.04 0.32 -0.07 -0.55 8.46 8.11 2jvjA7 ARG 47 HA -0.01 0.15 0.33 -0.75 4.34 4.05 2jvjA7 ARG 47 HB2 -0.01 0.16 -0.25 -0.04 1.90 1.76 2jvjA7 ARG 47 HB3 -0.00 -0.09 0.15 -0.04 1.80 1.82 2jvjA7 ARG 47 HG2 -0.00 -0.11 -0.06 -0.04 1.67 1.46 2jvjA7 ARG 47 HG3 -0.01 0.39 0.09 -0.04 1.67 2.10 2jvjA7 ARG 47 HD2 -0.02 0.08 -0.27 -0.04 3.22 2.97 2jvjA7 ARG 47 HD3 -0.02 -0.22 -1.02 -0.04 3.22 1.91 2jvjA7 PRO 48 HA 0.02 0.05 0.10 -0.51 4.44 4.10 2jvjA7 PRO 48 HB2 0.00 0.03 -0.33 -0.04 2.28 1.95 2jvjA7 PRO 48 HB3 0.03 -0.09 -0.39 -0.04 2.02 1.52 2jvjA7 PRO 48 HG2 0.01 -0.09 -0.21 -0.04 2.03 1.70 2jvjA7 PRO 48 HG3 0.01 0.14 -0.15 -0.04 2.03 1.99 2jvjA7 PRO 48 HD2 -0.01 0.01 -0.11 -0.04 3.68 3.53 2jvjA7 PRO 48 HD3 -0.03 0.11 -0.16 -0.04 3.65 3.53 2jvjA7 ASP 49 H 0.02 0.27 0.10 -0.55 8.40 8.23 2jvjA7 ASP 49 HA 0.01 0.17 0.60 -0.75 4.63 4.66 2jvjA7 ASP 49 HB2 0.03 0.11 0.12 -0.04 2.71 2.93 2jvjA7 ASP 49 HB3 0.03 0.00 0.15 -0.04 2.70 2.84 2jvjA7 LEU 50 H -0.03 0.31 0.20 -0.55 8.37 8.30 2jvjA7 LEU 50 HA -0.06 0.18 0.94 -0.75 4.35 4.66 2jvjA7 LEU 50 HB2 -0.19 -0.10 0.18 -0.04 1.64 1.49 2jvjA7 LEU 50 HB3 -0.15 0.02 0.09 -0.04 1.64 1.56 2jvjA7 LEU 50 HG -0.04 0.08 0.03 -0.04 1.64 1.68 2jvjA7 LEU 50 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 2jvjA7 LEU 50 HD23 -0.16 -0.00 0.01 -0.04 0.89 0.70 2jvjA7 VAL 51 H -0.08 1.02 0.23 -0.55 8.24 8.86 2jvjA7 VAL 51 HA -0.04 0.05 1.03 -0.75 4.13 4.42 2jvjA7 VAL 51 HB -0.04 -0.03 -0.01 -0.04 2.12 1.99 2jvjA7 VAL 51 HG13 -0.02 -0.04 -0.36 -0.04 0.97 0.51 2jvjA7 VAL 51 HG23 -0.02 0.01 -0.36 -0.04 0.95 0.55 2jvjA7 LEU 52 H -0.06 0.91 0.31 -0.55 8.37 8.99 2jvjA7 LEU 52 HA -0.10 0.17 0.85 -0.75 4.35 4.52 2jvjA7 LEU 52 HB2 -0.05 0.27 0.51 -0.04 1.64 2.33 2jvjA7 LEU 52 HB3 -0.06 -0.12 0.02 -0.04 1.64 1.44 2jvjA7 LEU 52 HG -0.11 0.04 -0.02 -0.04 1.64 1.50 2jvjA7 LEU 52 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2jvjA7 LEU 52 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 2jvjA7 LEU 53 H -0.06 0.64 0.29 -0.55 8.37 8.69 2jvjA7 LEU 53 HA -0.02 0.13 1.02 -0.75 4.35 4.72 2jvjA7 LEU 53 HB2 -0.03 0.09 -0.29 -0.04 1.64 1.36 2jvjA7 LEU 53 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 2jvjA7 LEU 53 HG -0.02 0.06 -0.15 -0.04 1.64 1.50 2jvjA7 LEU 53 HD13 -0.01 -0.12 -0.72 -0.04 0.93 0.04 2jvjA7 LEU 53 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 2jvjA7 ASP 54 H -0.01 0.48 0.22 -0.55 8.40 8.54 2jvjA7 ASP 54 HA -0.00 0.04 0.74 -0.75 4.63 4.65 2jvjA7 ASP 54 HB2 -0.01 0.12 -0.00 -0.04 2.71 2.78 2jvjA7 ASP 54 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 2jvjA7 MET 55 H 0.01 0.15 0.13 -0.55 8.47 8.21 2jvjA7 MET 55 HA -0.00 -0.05 0.94 -0.75 4.52 4.65 2jvjA7 MET 55 HB2 -0.00 -0.21 0.06 -0.04 2.15 1.96 2jvjA7 MET 55 HB3 0.01 0.03 0.12 -0.04 2.03 2.14 2jvjA7 MET 55 HG2 0.00 0.01 0.15 -0.04 2.63 2.75 2jvjA7 MET 55 HG3 0.00 0.06 0.03 -0.04 2.56 2.61 2jvjA7 MET 55 HE3 0.00 0.04 -0.03 -0.04 2.10 2.06 2jvjA7 LYS 56 H 0.01 -0.01 -0.00 -0.55 8.42 7.86 2jvjA7 LYS 56 HA 0.00 0.19 0.50 -0.75 4.32 4.26 2jvjA7 LYS 56 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 2jvjA7 LYS 56 HB3 0.01 0.10 0.14 -0.04 1.79 2.00 2jvjA7 LYS 56 HG2 0.03 0.07 0.05 -0.04 1.46 1.57 2jvjA7 LYS 56 HG3 0.02 -0.31 0.15 -0.04 1.46 1.28 2jvjA7 LYS 56 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2jvjA7 LYS 56 HD3 0.04 0.09 0.05 -0.04 1.68 1.81 2jvjA7 LYS 56 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.97 2jvjA7 LYS 56 HE3 0.05 -0.29 0.17 -0.04 2.99 2.87 2jvjA7 ILE 57 H -0.00 -0.11 -1.22 -0.55 8.25 6.36 2jvjA7 ILE 57 HA -0.02 0.05 0.38 -0.75 4.18 3.83 2jvjA7 ILE 57 HB -0.01 0.12 -0.12 -0.04 1.89 1.84 2jvjA7 ILE 57 HG12 -0.02 -0.26 0.01 -0.04 1.49 1.18 2jvjA7 ILE 57 HG13 -0.01 -0.03 -0.38 -0.04 1.21 0.75 2jvjA7 ILE 57 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.77 2jvjA7 ILE 57 HD13 -0.03 0.12 -0.00 -0.04 0.88 0.93 2jvjA7 PRO 58 HA -0.01 0.01 0.43 -0.51 4.44 4.36 2jvjA7 PRO 58 HB2 -0.02 0.02 0.17 -0.04 2.28 2.41 2jvjA7 PRO 58 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2jvjA7 PRO 58 HG2 -0.06 0.04 0.17 -0.04 2.03 2.14 2jvjA7 PRO 58 HG3 -0.03 0.09 0.15 -0.04 2.03 2.20 2jvjA7 PRO 58 HD2 -0.04 -0.01 0.30 -0.04 3.68 3.89 2jvjA7 PRO 58 HD3 -0.03 0.22 0.35 -0.04 3.65 4.14 2jvjA7 GLY 59 H -0.00 0.16 0.11 -0.55 8.43 8.15 2jvjA7 GLY 59 HA2 0.00 0.02 0.42 -0.51 4.01 3.95 2jvjA7 GLY 59 HA3 -0.00 0.15 0.85 -0.51 4.01 4.50 2jvjA7 MET 60 H -0.00 0.24 0.06 -0.55 8.47 8.22 2jvjA7 MET 60 HA -0.00 0.28 0.93 -0.75 4.52 4.97 2jvjA7 MET 60 HB2 0.00 -0.33 0.03 -0.04 2.15 1.81 2jvjA7 MET 60 HB3 -0.00 0.03 0.04 -0.04 2.03 2.05 2jvjA7 MET 60 HG2 0.00 -0.01 -0.32 -0.04 2.63 2.27 2jvjA7 MET 60 HG3 0.00 -0.04 -0.04 -0.04 2.56 2.43 2jvjA7 MET 60 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2jvjA7 ASP 61 H -0.00 0.21 0.14 -0.55 8.40 8.21 2jvjA7 ASP 61 HA -0.00 0.32 0.81 -0.75 4.63 5.00 2jvjA7 ASP 61 HB2 -0.00 -0.02 0.26 -0.04 2.71 2.91 2jvjA7 ASP 61 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 2jvjA7 GLY 62 H -0.00 0.42 0.37 -0.55 8.43 8.67 2jvjA7 GLY 62 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 2jvjA7 GLY 62 HA3 -0.01 0.22 0.21 -0.51 4.01 3.93 2jvjA7 ILE 63 H -0.00 0.04 -0.41 -0.55 8.25 7.33 2jvjA7 ILE 63 HA -0.01 0.09 0.33 -0.75 4.18 3.83 2jvjA7 ILE 63 HB -0.00 -0.07 0.06 -0.04 1.89 1.84 2jvjA7 ILE 63 HG12 -0.01 0.11 -0.28 -0.04 1.49 1.27 2jvjA7 ILE 63 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.17 2jvjA7 ILE 63 HG23 -0.00 -0.00 0.00 -0.04 0.93 0.88 2jvjA7 ILE 63 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 2jvjA7 GLU 64 H -0.01 0.24 -0.13 -0.55 8.60 8.16 2jvjA7 GLU 64 HA -0.01 0.15 0.34 -0.75 4.29 4.02 2jvjA7 GLU 64 HB2 -0.00 0.02 0.04 -0.04 2.09 2.10 2jvjA7 GLU 64 HB3 -0.00 0.08 0.06 -0.04 1.99 2.08 2jvjA7 GLU 64 HG2 -0.00 -0.10 0.10 -0.04 2.34 2.30 2jvjA7 GLU 64 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2jvjA7 ILE 65 H -0.01 0.10 -0.44 -0.55 8.25 7.35 2jvjA7 ILE 65 HA -0.01 0.11 0.37 -0.75 4.18 3.91 2jvjA7 ILE 65 HB -0.01 -0.00 0.13 -0.04 1.89 1.97 2jvjA7 ILE 65 HG12 -0.00 -0.39 -0.35 -0.04 1.49 0.71 2jvjA7 ILE 65 HG13 -0.00 0.13 -0.19 -0.04 1.21 1.10 2jvjA7 ILE 65 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.73 2jvjA7 ILE 65 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2jvjA7 LEU 66 H -0.01 0.72 -0.03 -0.55 8.37 8.51 2jvjA7 LEU 66 HA -0.02 0.02 0.34 -0.75 4.35 3.94 2jvjA7 LEU 66 HB2 -0.03 0.01 -0.05 -0.04 1.64 1.54 2jvjA7 LEU 66 HB3 -0.02 -0.09 -0.03 -0.04 1.64 1.46 2jvjA7 LEU 66 HG -0.01 0.20 0.19 -0.04 1.64 1.97 2jvjA7 LEU 66 HD13 -0.02 0.00 -0.17 -0.04 0.93 0.71 2jvjA7 LEU 66 HD23 -0.02 -0.07 -0.19 -0.04 0.89 0.57 2jvjA7 LYS 67 H -0.01 0.38 -0.33 -0.55 8.42 7.90 2jvjA7 LYS 67 HA -0.01 0.04 0.44 -0.75 4.32 4.04 2jvjA7 LYS 67 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 2jvjA7 LYS 67 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 2jvjA7 LYS 67 HG2 -0.01 0.14 0.05 -0.04 1.46 1.60 2jvjA7 LYS 67 HG3 -0.01 0.34 0.13 -0.04 1.46 1.87 2jvjA7 LYS 67 HD2 -0.01 -0.17 -0.08 -0.04 1.69 1.39 2jvjA7 LYS 67 HD3 -0.01 0.07 -0.08 -0.04 1.68 1.61 2jvjA7 LYS 67 HE2 -0.01 0.19 -0.05 -0.04 2.99 3.08 2jvjA7 LYS 67 HE3 -0.01 -0.16 -0.15 -0.04 2.99 2.63 2jvjA7 ARG 68 H -0.01 0.54 -0.11 -0.55 8.46 8.33 2jvjA7 ARG 68 HA -0.00 0.04 0.32 -0.75 4.34 3.94 2jvjA7 ARG 68 HB2 -0.00 0.08 0.15 -0.04 1.90 2.09 2jvjA7 ARG 68 HB3 -0.01 0.09 0.12 -0.04 1.80 1.96 2jvjA7 ARG 68 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 2jvjA7 ARG 68 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.54 2jvjA7 ARG 68 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 2jvjA7 ARG 68 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2jvjA7 MET 69 H -0.01 0.57 -0.32 -0.55 8.47 8.17 2jvjA7 MET 69 HA -0.01 0.05 0.32 -0.75 4.52 4.14 2jvjA7 MET 69 HB2 -0.01 0.13 0.12 -0.04 2.15 2.35 2jvjA7 MET 69 HB3 -0.01 -0.01 -0.09 -0.04 2.03 1.88 2jvjA7 MET 69 HG2 -0.01 0.32 -0.10 -0.04 2.63 2.80 2jvjA7 MET 69 HG3 -0.01 -0.10 -0.15 -0.04 2.56 2.25 2jvjA7 MET 69 HE3 -0.00 -0.01 -0.32 -0.04 2.10 1.72 2jvjA7 LYS 70 H -0.01 0.54 -0.07 -0.55 8.42 8.33 2jvjA7 LYS 70 HA 0.00 -0.20 0.76 -0.75 4.32 4.13 2jvjA7 LYS 70 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 2jvjA7 LYS 70 HB3 -0.00 0.13 0.04 -0.04 1.79 1.92 2jvjA7 LYS 70 HG2 -0.01 -0.09 -0.10 -0.04 1.46 1.22 2jvjA7 LYS 70 HG3 -0.01 0.24 0.09 -0.04 1.46 1.73 2jvjA7 LYS 70 HD2 -0.01 0.52 -0.01 -0.04 1.69 2.15 2jvjA7 LYS 70 HD3 -0.01 -0.16 -0.08 -0.04 1.68 1.39 2jvjA7 LYS 70 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 2jvjA7 LYS 70 HE3 -0.01 -0.29 -0.18 -0.04 2.99 2.47 2jvjA7 VAL 71 H -0.00 0.20 -0.85 -0.55 8.24 7.03 2jvjA7 VAL 71 HA -0.00 0.09 0.74 -0.75 4.13 4.21 2jvjA7 VAL 71 HB -0.00 -0.01 0.20 -0.04 2.12 2.26 2jvjA7 VAL 71 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 2jvjA7 VAL 71 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.82 2jvjA7 ILE 72 H -0.00 0.31 -0.02 -0.55 8.25 7.99 2jvjA7 ILE 72 HA 0.00 0.08 0.56 -0.75 4.18 4.07 2jvjA7 ILE 72 HB 0.00 0.04 0.19 -0.04 1.89 2.07 2jvjA7 ILE 72 HG12 -0.00 -0.06 -0.05 -0.04 1.49 1.34 2jvjA7 ILE 72 HG13 -0.00 0.36 -0.03 -0.04 1.21 1.49 2jvjA7 ILE 72 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2jvjA7 ILE 72 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.70 2jvjA7 ASP 73 H 0.01 0.30 0.20 -0.55 8.40 8.35 2jvjA7 ASP 73 HA 0.01 0.28 0.91 -0.75 4.63 5.08 2jvjA7 ASP 73 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 2jvjA7 ASP 73 HB3 0.02 -0.37 0.17 -0.04 2.70 2.48 2jvjA7 GLU 74 H 0.01 0.03 0.19 -0.55 8.60 8.28 2jvjA7 GLU 74 HA 0.01 0.29 0.41 -0.75 4.29 4.25 2jvjA7 GLU 74 HB2 0.01 0.26 0.12 -0.04 2.09 2.44 2jvjA7 GLU 74 HB3 0.01 -0.07 0.16 -0.04 1.99 2.04 2jvjA7 GLU 74 HG2 0.00 0.11 -0.05 -0.04 2.34 2.36 2jvjA7 GLU 74 HG3 0.01 -0.12 -0.87 -0.04 2.34 1.32 2jvjA7 ASN 75 H 0.03 -0.26 -0.36 -0.55 8.53 7.40 2jvjA7 ASN 75 HA 0.07 0.20 0.82 -0.75 4.76 5.09 2jvjA7 ASN 75 HB2 0.05 -0.01 -0.08 -0.04 2.88 2.80 2jvjA7 ASN 75 HB3 0.10 -0.00 -0.02 -0.04 2.79 2.83 2jvjA7 ASN 75 HD21 0.03 0.24 -0.24 -0.04 7.03 7.01 2jvjA7 ASN 75 HD22 0.01 -0.02 -0.11 -0.04 7.74 7.58 2jvjA7 ILE 76 H 0.03 -0.27 0.06 -0.55 8.25 7.52 2jvjA7 ILE 76 HA 0.03 0.24 0.47 -0.75 4.18 4.16 2jvjA7 ILE 76 HB 0.01 0.05 0.08 -0.04 1.89 1.99 2jvjA7 ILE 76 HG12 -0.01 -0.14 -0.53 -0.04 1.49 0.76 2jvjA7 ILE 76 HG13 -0.00 0.16 -0.21 -0.04 1.21 1.12 2jvjA7 ILE 76 HG23 0.00 -0.08 -0.22 -0.04 0.93 0.60 2jvjA7 ILE 76 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2jvjA7 ARG 77 H 0.01 0.83 0.42 -0.55 8.46 9.16 2jvjA7 ARG 77 HA -0.03 0.12 0.45 -0.75 4.34 4.13 2jvjA7 ARG 77 HB2 -0.07 -0.19 0.34 -0.04 1.90 1.95 2jvjA7 ARG 77 HB3 -0.15 0.02 0.08 -0.04 1.80 1.70 2jvjA7 ARG 77 HG2 0.06 0.19 0.19 -0.04 1.67 2.07 2jvjA7 ARG 77 HG3 0.20 -0.04 0.06 -0.04 1.67 1.85 2jvjA7 ARG 77 HD2 0.39 -0.05 0.02 -0.04 3.22 3.54 2jvjA7 ARG 77 HD3 0.12 0.24 0.01 -0.04 3.22 3.54 2jvjA7 VAL 78 H -0.06 0.34 0.25 -0.55 8.24 8.22 2jvjA7 VAL 78 HA -0.07 0.14 0.79 -0.75 4.13 4.23 2jvjA7 VAL 78 HB -0.05 -0.06 -0.03 -0.04 2.12 1.94 2jvjA7 VAL 78 HG13 -0.03 0.07 -0.07 -0.04 0.97 0.90 2jvjA7 VAL 78 HG23 -0.04 -0.01 0.10 -0.04 0.95 0.96 2jvjA7 ILE 79 H -0.11 0.84 0.37 -0.55 8.25 8.81 2jvjA7 ILE 79 HA -0.13 0.26 0.77 -0.75 4.18 4.33 2jvjA7 ILE 79 HB -0.16 -0.10 0.05 -0.04 1.89 1.64 2jvjA7 ILE 79 HG12 -0.21 -0.01 -0.33 -0.04 1.49 0.89 2jvjA7 ILE 79 HG13 -0.20 -0.04 -0.11 -0.04 1.21 0.82 2jvjA7 ILE 79 HG23 -0.17 0.04 -0.11 -0.04 0.93 0.65 2jvjA7 ILE 79 HD13 -0.35 0.03 -0.12 -0.04 0.88 0.40 2jvjA7 ILE 80 H -0.05 0.58 -0.06 -0.55 8.25 8.18 2jvjA7 ILE 80 HA -0.04 0.15 0.72 -0.75 4.18 4.26 2jvjA7 ILE 80 HB -0.03 0.04 -0.23 -0.04 1.89 1.63 2jvjA7 ILE 80 HG12 0.02 0.09 -0.60 -0.04 1.49 0.96 2jvjA7 ILE 80 HG13 0.01 -0.26 -0.33 -0.04 1.21 0.58 2jvjA7 ILE 80 HG23 -0.05 0.02 -0.34 -0.04 0.93 0.52 2jvjA7 ILE 80 HD13 0.00 0.02 -0.38 -0.04 0.88 0.48 2jvjA7 MET 81 H -0.03 0.58 0.25 -0.55 8.47 8.72 2jvjA7 MET 81 HA 0.05 0.44 0.87 -0.75 4.52 5.13 2jvjA7 MET 81 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 2jvjA7 MET 81 HB3 -0.09 -0.01 -0.08 -0.04 2.03 1.81 2jvjA7 MET 81 HG2 -0.04 0.06 -0.38 -0.04 2.63 2.23 2jvjA7 MET 81 HG3 -0.00 -0.11 -0.34 -0.04 2.56 2.07 2jvjA7 MET 81 HE3 -0.06 -0.00 -0.15 -0.04 2.10 1.84 2jvjA7 THR 82 H 0.02 0.09 -0.08 -0.55 8.28 7.76 2jvjA7 THR 82 HA 0.05 0.19 0.68 -0.75 4.39 4.55 2jvjA7 THR 82 HB 0.01 -0.12 0.22 -0.04 4.32 4.39 2jvjA7 THR 82 HG23 0.01 0.08 -0.17 -0.04 1.22 1.10 2jvjA7 ALA 83 H 0.05 -0.00 0.07 -0.55 8.40 7.97 2jvjA7 ALA 83 HA 0.15 0.10 0.28 -0.75 4.34 4.11 2jvjA7 ALA 83 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2jvjA7 TYR 84 H 0.49 0.15 0.28 -0.55 8.29 8.65 2jvjA7 TYR 84 HA -0.03 -0.00 0.65 -0.75 4.56 4.43 2jvjA7 TYR 84 HB2 -0.02 0.09 0.18 -0.04 3.06 3.27 2jvjA7 TYR 84 HB3 0.06 -0.01 0.25 -0.04 2.98 3.24 2jvjA7 TYR 84 HD2 0.16 0.01 0.09 -0.04 7.15 7.37 2jvjA7 TYR 84 HE2 0.09 0.05 0.01 -0.04 6.85 6.95 2jvjA7 GLY 85 H -0.00 0.14 0.20 -0.55 8.43 8.22 2jvjA7 GLY 85 HA2 -0.08 0.10 0.41 -0.51 4.01 3.92 2jvjA7 GLY 85 HA3 -0.17 0.32 0.76 -0.51 4.01 4.40 2jvjA7 GLU 86 H -0.02 0.33 0.09 -0.55 8.60 8.45 2jvjA7 GLU 86 HA -0.03 0.02 0.68 -0.75 4.29 4.21 2jvjA7 GLU 86 HB2 -0.00 0.55 0.15 -0.04 2.09 2.74 2jvjA7 GLU 86 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2jvjA7 GLU 86 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2jvjA7 GLU 86 HG3 -0.01 -0.14 0.12 -0.04 2.34 2.26 2jvjA7 LEU 87 H -0.03 -0.04 -0.30 -0.55 8.37 7.46 2jvjA7 LEU 87 HA -0.03 0.17 0.55 -0.75 4.35 4.29 2jvjA7 LEU 87 HB2 -0.02 0.14 0.06 -0.04 1.64 1.77 2jvjA7 LEU 87 HB3 -0.04 0.04 0.08 -0.04 1.64 1.68 2jvjA7 LEU 87 HG -0.03 -0.36 0.04 -0.04 1.64 1.25 2jvjA7 LEU 87 HD13 -0.02 0.05 -0.20 -0.04 0.93 0.71 2jvjA7 LEU 87 HD23 -0.02 0.04 0.02 -0.04 0.89 0.88 2jvjA7 ASP 88 H -0.03 0.12 -0.66 -0.55 8.40 7.28 2jvjA7 ASP 88 HA -0.02 0.24 0.78 -0.75 4.63 4.88 2jvjA7 ASP 88 HB2 -0.03 0.02 0.10 -0.04 2.71 2.77 2jvjA7 ASP 88 HB3 -0.03 0.00 0.28 -0.04 2.70 2.91 2jvjA7 MET 89 H -0.02 0.12 0.12 -0.55 8.47 8.14 2jvjA7 MET 89 HA -0.01 0.14 0.21 -0.75 4.52 4.10 2jvjA7 MET 89 HB2 -0.02 0.05 0.09 -0.04 2.15 2.24 2jvjA7 MET 89 HB3 -0.02 -0.11 0.19 -0.04 2.03 2.05 2jvjA7 MET 89 HG2 -0.01 0.02 -0.29 -0.04 2.63 2.30 2jvjA7 MET 89 HG3 -0.01 0.06 -0.03 -0.04 2.56 2.54 2jvjA7 MET 89 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 2jvjA7 ALA 90 H -0.02 0.07 0.13 -0.55 8.40 8.03 2jvjA7 ALA 90 HA -0.01 0.02 0.23 -0.75 4.34 3.83 2jvjA7 ALA 90 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2jvjA7 GLN 91 H -0.02 0.20 -0.59 -0.55 8.47 7.51 2jvjA7 GLN 91 HA -0.02 -0.06 0.49 -0.75 4.36 4.02 2jvjA7 GLN 91 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 2jvjA7 GLN 91 HB3 -0.02 -0.08 -0.17 -0.04 2.02 1.72 2jvjA7 GLN 91 HG2 -0.01 0.10 0.01 -0.04 2.40 2.45 2jvjA7 GLN 91 HG3 -0.01 0.05 -0.36 -0.04 2.39 2.02 2jvjA7 GLN 91 HE21 -0.01 -0.04 -0.61 -0.04 6.97 6.27 2jvjA7 GLN 91 HE22 -0.01 0.28 -0.11 -0.04 7.69 7.80 2jvjA7 GLU 92 H -0.01 0.55 -0.09 -0.55 8.60 8.49 2jvjA7 GLU 92 HA -0.01 0.13 0.24 -0.75 4.29 3.89 2jvjA7 GLU 92 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2jvjA7 GLU 92 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 2jvjA7 GLU 92 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2jvjA7 GLU 92 HG3 -0.01 0.09 0.11 -0.04 2.34 2.48 2jvjA7 SER 93 H -0.01 0.37 -0.40 -0.55 8.46 7.88 2jvjA7 SER 93 HA -0.01 0.07 0.57 -0.75 4.49 4.37 2jvjA7 SER 93 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.89 2jvjA7 SER 93 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.89 2jvjA7 LYS 94 H -0.01 0.41 -0.65 -0.55 8.42 7.62 2jvjA7 LYS 94 HA -0.01 0.13 0.63 -0.75 4.32 4.32 2jvjA7 LYS 94 HB2 -0.01 0.00 -0.27 -0.04 1.87 1.55 2jvjA7 LYS 94 HB3 -0.01 -0.13 0.10 -0.04 1.79 1.71 2jvjA7 LYS 94 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2jvjA7 LYS 94 HG3 -0.01 0.04 0.09 -0.04 1.46 1.55 2jvjA7 LYS 94 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2jvjA7 LYS 94 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 2jvjA7 LYS 94 HE2 -0.01 0.13 0.25 -0.04 2.99 3.32 2jvjA7 LYS 94 HE3 -0.01 -0.02 0.07 -0.04 2.99 3.00 2jvjA7 GLU 95 H -0.01 0.02 0.09 -0.55 8.60 8.16 2jvjA7 GLU 95 HA -0.01 0.21 0.68 -0.75 4.29 4.42 2jvjA7 GLU 95 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2jvjA7 GLU 95 HB3 -0.01 -0.09 0.20 -0.04 1.99 2.05 2jvjA7 GLU 95 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2jvjA7 GLU 95 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.13 2jvjA7 LEU 96 H -0.01 0.09 0.12 -0.55 8.37 8.03 2jvjA7 LEU 96 HA -0.01 0.18 0.48 -0.75 4.35 4.25 2jvjA7 LEU 96 HB2 0.00 0.10 0.05 -0.04 1.64 1.75 2jvjA7 LEU 96 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 2jvjA7 LEU 96 HG -0.01 -0.24 -0.30 -0.04 1.64 1.05 2jvjA7 LEU 96 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2jvjA7 LEU 96 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2jvjA7 GLY 97 H -0.01 -0.01 -0.19 -0.55 8.43 7.66 2jvjA7 GLY 97 HA2 -0.02 0.39 0.23 -0.51 4.01 4.11 2jvjA7 GLY 97 HA3 -0.02 0.07 0.55 -0.51 4.01 4.09 2jvjA7 ALA 98 H -0.02 0.69 -0.60 -0.55 8.40 7.92 2jvjA7 ALA 98 HA -0.04 0.06 0.36 -0.75 4.34 3.96 2jvjA7 ALA 98 HB3 -0.04 0.03 -0.23 -0.04 1.41 1.13 2jvjA7 LEU 99 H -0.09 0.91 0.28 -0.55 8.37 8.92 2jvjA7 LEU 99 HA -0.06 0.15 0.64 -0.75 4.35 4.33 2jvjA7 LEU 99 HB2 -0.24 0.09 0.01 -0.04 1.64 1.47 2jvjA7 LEU 99 HB3 -0.38 0.00 0.20 -0.04 1.64 1.41 2jvjA7 LEU 99 HG -0.04 -0.08 -0.03 -0.04 1.64 1.45 2jvjA7 LEU 99 HD13 -0.08 -0.04 0.03 -0.04 0.93 0.79 2jvjA7 LEU 99 HD23 0.10 0.03 0.01 -0.04 0.89 0.98 2jvjA7 THR 100 H -0.08 0.06 -0.75 -0.55 8.28 6.97 2jvjA7 THR 100 HA -0.12 -0.06 0.29 -0.75 4.39 3.74 2jvjA7 THR 100 HB -0.09 0.23 0.05 -0.04 4.32 4.48 2jvjA7 THR 100 HG23 -0.20 -0.01 0.07 -0.04 1.22 1.04 2jvjA7 HIS 101 H -0.33 0.20 0.24 -0.55 8.41 7.99 2jvjA7 HIS 101 HA -0.29 0.03 0.21 -0.75 4.63 3.82 2jvjA7 HIS 101 HB2 -0.12 0.36 0.66 -0.04 3.26 4.12 2jvjA7 HIS 101 HB3 -0.09 0.53 0.21 -0.04 3.20 3.80 2jvjA7 HIS 101 HD2 -0.06 0.10 -0.05 -0.04 6.97 6.91 2jvjA7 HIS 101 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.68 2jvjA7 PHE 102 H 0.42 0.24 0.27 -0.55 8.34 8.71 2jvjA7 PHE 102 HA -0.05 0.13 1.01 -0.75 4.62 4.96 2jvjA7 PHE 102 HB2 -0.13 0.02 0.06 -0.04 3.15 3.06 2jvjA7 PHE 102 HB3 -0.37 -0.04 0.06 -0.04 3.06 2.67 2jvjA7 PHE 102 HD2 -0.37 -0.03 -0.01 -0.04 7.28 6.83 2jvjA7 PHE 102 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.26 2jvjA7 PHE 102 HZ -0.05 0.04 -0.02 -0.04 7.32 7.24 2jvjA7 ALA 103 H -0.14 0.09 0.13 -0.55 8.40 7.93 2jvjA7 ALA 103 HA 0.10 0.52 0.13 -0.75 4.34 4.33 2jvjA7 ALA 103 HB3 0.24 -0.09 0.06 -0.04 1.41 1.59 2jvjA7 LYS 104 H 0.08 0.26 -0.80 -0.55 8.42 7.41 2jvjA7 LYS 104 HA 0.05 0.25 0.95 -0.75 4.32 4.82 2jvjA7 LYS 104 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 2jvjA7 LYS 104 HB3 0.08 0.02 -0.10 -0.04 1.79 1.75 2jvjA7 LYS 104 HG2 -0.01 0.08 -0.10 -0.04 1.46 1.39 2jvjA7 LYS 104 HG3 -0.13 -0.12 -0.24 -0.04 1.46 0.93 2jvjA7 LYS 104 HD2 -0.20 -0.02 -0.05 -0.04 1.69 1.38 2jvjA7 LYS 104 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.55 2jvjA7 LYS 104 HE2 -0.14 0.02 -0.03 -0.04 2.99 2.80 2jvjA7 LYS 104 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.88 2jvjA7 PRO 105 HA 0.07 0.05 0.59 -0.51 4.44 4.64 2jvjA7 PRO 105 HB2 0.03 -0.01 0.08 -0.04 2.28 2.33 2jvjA7 PRO 105 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 2jvjA7 PRO 105 HG2 0.04 0.02 0.15 -0.04 2.03 2.20 2jvjA7 PRO 105 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 2jvjA7 PRO 105 HD2 0.06 0.10 0.27 -0.04 3.68 4.07 2jvjA7 PRO 105 HD3 0.05 0.22 0.03 -0.04 3.65 3.90 2jvjA7 PHE 106 H 0.19 0.22 0.20 -0.55 8.34 8.39 2jvjA7 PHE 106 HA 0.01 0.18 0.74 -0.75 4.62 4.80 2jvjA7 PHE 106 HB2 0.02 0.06 -0.12 -0.04 3.15 3.07 2jvjA7 PHE 106 HB3 0.05 0.02 0.03 -0.04 3.06 3.12 2jvjA7 PHE 106 HD2 0.02 0.10 0.01 -0.04 7.28 7.36 2jvjA7 PHE 106 HE2 0.00 -0.00 0.02 -0.04 7.38 7.36 2jvjA7 PHE 106 HZ -0.00 0.04 0.02 -0.04 7.32 7.33 2jvjA7 ASP 107 H -1.26 0.15 0.14 -0.55 8.40 6.88 2jvjA7 ASP 107 HA -0.16 0.08 0.53 -0.75 4.63 4.32 2jvjA7 ASP 107 HB2 -0.52 0.11 0.17 -0.04 2.71 2.42 2jvjA7 ASP 107 HB3 -0.42 -0.01 0.12 -0.04 2.70 2.35 2jvjA7 ILE 108 H -0.01 0.20 0.17 -0.55 8.25 8.06 2jvjA7 ILE 108 HA 0.11 0.12 0.26 -0.75 4.18 3.91 2jvjA7 ILE 108 HB 0.08 0.03 0.09 -0.04 1.89 2.04 2jvjA7 ILE 108 HG12 -0.03 0.09 -0.00 -0.04 1.49 1.51 2jvjA7 ILE 108 HG13 -0.01 -0.04 0.12 -0.04 1.21 1.24 2jvjA7 ILE 108 HG23 0.05 0.02 0.04 -0.04 0.93 1.00 2jvjA7 ILE 108 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2jvjA7 ASP 109 H 0.10 0.02 -0.79 -0.55 8.40 7.18 2jvjA7 ASP 109 HA 0.11 0.11 0.39 -0.75 4.63 4.49 2jvjA7 ASP 109 HB2 0.11 -0.00 0.04 -0.04 2.71 2.81 2jvjA7 ASP 109 HB3 0.27 -0.01 0.03 -0.04 2.70 2.95 2jvjA7 GLU 110 H 0.31 0.39 -0.09 -0.55 8.60 8.67 2jvjA7 GLU 110 HA 0.11 0.09 0.40 -0.75 4.29 4.13 2jvjA7 GLU 110 HB2 0.28 0.09 0.04 -0.04 2.09 2.46 2jvjA7 GLU 110 HB3 0.18 0.02 0.00 -0.04 1.99 2.15 2jvjA7 GLU 110 HG2 -0.05 -0.05 0.03 -0.04 2.34 2.23 2jvjA7 GLU 110 HG3 -0.41 0.01 0.02 -0.04 2.34 1.93 2jvjA7 ILE 111 H 0.17 0.13 -0.63 -0.55 8.25 7.37 2jvjA7 ILE 111 HA 0.08 0.09 0.38 -0.75 4.18 3.98 2jvjA7 ILE 111 HB 0.16 0.03 0.17 -0.04 1.89 2.21 2jvjA7 ILE 111 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 2jvjA7 ILE 111 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.12 2jvjA7 ILE 111 HG23 0.18 0.01 -0.17 -0.04 0.93 0.90 2jvjA7 ILE 111 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.76 2jvjA7 ARG 112 H 0.21 0.62 0.07 -0.55 8.46 8.82 2jvjA7 ARG 112 HA 0.30 0.06 0.38 -0.75 4.34 4.32 2jvjA7 ARG 112 HB2 0.29 0.04 0.02 -0.04 1.90 2.20 2jvjA7 ARG 112 HB3 0.41 -0.03 0.08 -0.04 1.80 2.22 2jvjA7 ARG 112 HG2 0.16 0.09 0.22 -0.04 1.67 2.10 2jvjA7 ARG 112 HG3 0.14 0.07 0.06 -0.04 1.67 1.89 2jvjA7 ARG 112 HD2 0.11 0.05 -0.03 -0.04 3.22 3.30 2jvjA7 ARG 112 HD3 0.07 -0.04 -0.05 -0.04 3.22 3.16 2jvjA7 ASP 113 H 0.13 0.44 -0.21 -0.55 8.40 8.21 2jvjA7 ASP 113 HA 0.09 0.08 0.37 -0.75 4.63 4.41 2jvjA7 ASP 113 HB2 0.08 0.04 0.10 -0.04 2.71 2.88 2jvjA7 ASP 113 HB3 0.08 -0.01 0.11 -0.04 2.70 2.84 2jvjA7 ALA 114 H 0.12 0.44 -0.21 -0.55 8.40 8.20 2jvjA7 ALA 114 HA 0.09 0.02 0.30 -0.75 4.34 4.00 2jvjA7 ALA 114 HB3 0.20 0.01 0.12 -0.04 1.41 1.70 2jvjA7 VAL 115 H 0.05 0.52 -0.23 -0.55 8.24 8.02 2jvjA7 VAL 115 HA 0.02 0.03 0.46 -0.75 4.13 3.89 2jvjA7 VAL 115 HB -0.26 -0.02 0.03 -0.04 2.12 1.83 2jvjA7 VAL 115 HG13 -0.23 0.03 0.01 -0.04 0.97 0.73 2jvjA7 VAL 115 HG23 -0.10 0.03 0.03 -0.04 0.95 0.87 2jvjA7 LYS 116 H 0.07 0.41 -0.22 -0.55 8.42 8.13 2jvjA7 LYS 116 HA 0.07 0.10 0.57 -0.75 4.32 4.31 2jvjA7 LYS 116 HB2 0.08 0.07 0.13 -0.04 1.87 2.11 2jvjA7 LYS 116 HB3 0.06 -0.02 0.06 -0.04 1.79 1.85 2jvjA7 LYS 116 HG2 0.14 0.02 0.04 -0.04 1.46 1.62 2jvjA7 LYS 116 HG3 0.11 -0.08 0.01 -0.04 1.46 1.46 2jvjA7 LYS 116 HD2 0.07 0.02 0.03 -0.04 1.69 1.78 2jvjA7 LYS 116 HD3 0.13 0.03 -0.05 -0.04 1.68 1.75 2jvjA7 LYS 116 HE2 0.10 -0.04 -0.00 -0.04 2.99 3.01 2jvjA7 LYS 116 HE3 0.08 0.03 -0.01 -0.04 2.99 3.05 2jvjA7 LYS 117 H 0.07 0.21 -0.33 -0.55 8.42 7.82 2jvjA7 LYS 117 HA 0.03 0.10 0.59 -0.75 4.32 4.29 2jvjA7 LYS 117 HB2 0.07 0.05 0.11 -0.04 1.87 2.06 2jvjA7 LYS 117 HB3 0.06 -0.05 -0.07 -0.04 1.79 1.68 2jvjA7 LYS 117 HG2 0.04 -0.12 -0.07 -0.04 1.46 1.27 2jvjA7 LYS 117 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 2jvjA7 LYS 117 HD2 0.04 0.07 -0.24 -0.04 1.69 1.52 2jvjA7 LYS 117 HD3 0.05 0.13 -0.01 -0.04 1.68 1.81 2jvjA7 LYS 117 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 2jvjA7 LYS 117 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2jvjA7 TYR 118 H 0.16 0.59 0.03 -0.55 8.29 8.52 2jvjA7 TYR 118 HA -0.01 0.01 0.46 -0.75 4.56 4.26 2jvjA7 TYR 118 HB2 0.00 -0.07 0.10 -0.04 3.06 3.05 2jvjA7 TYR 118 HB3 -0.02 0.05 0.17 -0.04 2.98 3.15 2jvjA7 TYR 118 HD2 -0.03 -0.00 -0.03 -0.04 7.15 7.05 2jvjA7 TYR 118 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jvjA7 LEU 119 H 0.09 0.29 -0.19 -0.55 8.37 8.01 2jvjA7 LEU 119 HA -0.30 0.02 0.38 -0.75 4.35 3.70 2jvjA7 LEU 119 HB2 0.08 0.17 0.20 -0.04 1.64 2.05 2jvjA7 LEU 119 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 2jvjA7 LEU 119 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 2jvjA7 LEU 119 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 2jvjA7 LEU 119 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 2jvjA7 PRO 120 HA -0.14 0.10 0.36 -0.51 4.44 4.26 2jvjA7 PRO 120 HB2 -0.12 -0.19 0.00 -0.04 2.28 1.93 2jvjA7 PRO 120 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 2jvjA7 PRO 120 HG2 -0.15 -0.04 0.13 -0.04 2.03 1.93 2jvjA7 PRO 120 HG3 -0.23 0.05 0.09 -0.04 2.03 1.90 2jvjA7 PRO 120 HD2 -0.27 0.03 0.27 -0.04 3.68 3.67 2jvjA7 PRO 120 HD3 -0.38 0.25 0.25 -0.04 3.65 3.73 2jvjA7 LEU 121 H -0.07 0.12 -0.03 -0.55 8.37 7.84 2jvjA7 LEU 121 HA -0.02 0.00 0.26 -0.75 4.35 3.84 2jvjA7 LEU 121 HB2 -0.02 0.34 0.10 -0.04 1.64 2.02 2jvjA7 LEU 121 HB3 -0.00 -0.09 0.20 -0.04 1.64 1.71 2jvjA7 LEU 121 HG -0.00 0.11 -0.47 -0.04 1.64 1.24 2jvjA7 LEU 121 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 2jvjA7 LEU 121 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 2jvjA7 LYS 122 H -0.06 -0.03 -0.32 -0.55 8.42 7.45 2jvjA7 LYS 122 HA -0.03 0.23 0.82 -0.75 4.32 4.59 2jvjA7 LYS 122 HB2 -0.04 0.19 -0.20 -0.04 1.87 1.77 2jvjA7 LYS 122 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.59 2jvjA7 LYS 122 HG2 -0.02 -0.31 0.20 -0.04 1.46 1.29 2jvjA7 LYS 122 HG3 -0.02 0.12 0.06 -0.04 1.46 1.58 2jvjA7 LYS 122 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 2jvjA7 LYS 122 HD3 -0.01 0.01 0.09 -0.04 1.68 1.73 2jvjA7 LYS 122 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 2jvjA7 LYS 122 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 2jvjA7 SER 123 H -0.02 -0.11 0.18 -0.55 8.46 7.96 2jvjA7 SER 123 HA -0.03 0.17 0.52 -0.75 4.49 4.39 2jvjA7 SER 123 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2jvjA7 SER 123 HB3 -0.02 0.12 -0.10 -0.04 3.93 3.90 2jvjA7 ASN 124 H -0.02 -0.15 0.14 -0.55 8.53 7.96 2jvjA7 ASN 124 HA 0.01 0.29 1.07 -0.75 4.76 5.38 2jvjA7 ASN 124 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 2jvjA7 ASN 124 HB3 -0.00 -0.03 0.22 -0.04 2.79 2.94 2jvjA7 ASN 124 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2jvjA7 ASN 124 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 2jvjA7 LEU 125 H 0.03 0.40 0.09 -0.55 8.37 8.34 2jvjA7 LEU 125 HA 0.03 0.18 0.62 -0.75 4.35 4.42 2jvjA7 LEU 125 HB2 -0.03 0.06 -0.02 -0.04 1.64 1.61 2jvjA7 LEU 125 HB3 0.01 -0.07 0.12 -0.04 1.64 1.66 2jvjA7 LEU 125 HG -0.07 -0.10 -0.46 -0.04 1.64 0.98 2jvjA7 LEU 125 HD13 -0.24 0.02 -0.06 -0.04 0.93 0.61 2jvjA7 LEU 125 HD23 -0.04 0.05 0.10 -0.04 0.89 0.96 2jvjA7 GLU 126 H 0.13 0.17 0.09 -0.55 8.60 8.45 2jvjA7 GLU 126 HA 0.09 0.21 0.63 -0.75 4.29 4.46 2jvjA7 GLU 126 HB2 0.06 -0.01 0.11 -0.04 2.09 2.21 2jvjA7 GLU 126 HB3 0.01 0.01 0.19 -0.04 1.99 2.17 2jvjA7 GLU 126 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 2jvjA7 GLU 126 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2jvjA7 HIS 127 H 0.23 0.03 -0.81 -0.55 8.41 7.31 2jvjA7 HIS 127 HA -0.02 0.12 0.84 -0.75 4.63 4.82 2jvjA7 HIS 127 HB2 0.02 0.03 0.00 -0.04 3.26 3.27 2jvjA7 HIS 127 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.15 2jvjA7 HIS 127 HD2 -0.01 -0.20 -0.18 -0.04 6.97 6.54 2jvjA7 HIS 127 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 2jvjA7 HIS 128 H 0.07 0.12 0.14 -0.55 8.41 8.19 2jvjA7 HIS 128 HA 0.11 0.17 0.41 -0.75 4.63 4.57 2jvjA7 HIS 128 HB2 0.09 -0.08 0.16 -0.04 3.26 3.39 2jvjA7 HIS 128 HB3 0.13 0.12 0.05 -0.04 3.20 3.45 2jvjA7 HIS 128 HD2 0.06 0.04 -0.21 -0.04 6.97 6.81 2jvjA7 HIS 128 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2jvjA7 HIS 129 H 0.27 -0.01 -0.06 -0.55 8.41 8.06 2jvjA7 HIS 129 HA 0.12 -0.01 0.25 -0.75 4.63 4.24 2jvjA7 HIS 129 HB2 0.10 -0.05 -0.18 -0.04 3.26 3.09 2jvjA7 HIS 129 HB3 0.10 0.22 0.07 -0.04 3.20 3.55 2jvjA7 HIS 129 HD2 0.04 0.02 0.08 -0.04 6.97 7.07 2jvjA7 HIS 129 HE1 0.04 0.02 0.03 -0.04 7.75 7.80 2jvjA7 HIS 130 H 0.21 -0.00 -0.36 -0.55 8.41 7.71 2jvjA7 HIS 130 HA -0.01 0.08 0.56 -0.75 4.63 4.50 2jvjA7 HIS 130 HB2 0.02 0.21 -0.19 -0.04 3.26 3.25 2jvjA7 HIS 130 HB3 0.03 -0.04 -0.10 -0.04 3.20 3.04 2jvjA7 HIS 130 HD2 -0.05 -0.03 -0.09 -0.04 6.97 6.74 2jvjA7 HIS 130 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2jvjA7 HIS 131 H -0.01 0.23 0.10 -0.55 8.41 8.19 2jvjA7 HIS 131 HA -0.08 0.17 0.95 -0.75 4.63 4.92 2jvjA7 HIS 131 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.13 2jvjA7 HIS 131 HB3 -0.05 0.04 0.06 -0.04 3.20 3.20 2jvjA7 HIS 131 HD2 -0.00 -0.01 0.05 -0.04 6.97 6.96 2jvjA7 HIS 131 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 2jvjA7 HIS 132 H -0.53 0.21 0.07 -0.55 8.41 7.61 2jvjA7 HIS 132 HA -0.28 0.27 0.73 -0.75 4.63 4.60 2jvjA7 HIS 132 HB2 -0.25 0.05 -0.07 -0.04 3.26 2.95 2jvjA7 HIS 132 HB3 -0.24 -0.00 0.07 -0.04 3.20 2.98 2jvjA7 HIS 132 HD2 -0.09 0.04 0.03 -0.04 6.97 6.91 2jvjA7 HIS 132 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.66