============================================================================= 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 17.441 11.581 -1.176 -99.200 -91.000 PHE 23 1.000 -4.365 9.885 -0.581 -99.200 -91.000 TYR 28 0.840 -7.184 6.361 2.165 -99.200 -91.000 PHE 31 1.000 4.285 8.457 10.368 -99.200 -91.000 TYR 84 0.840 6.084 -3.904 -13.160 -99.200 -91.000 HIS 101 0.900 0.716 1.682 -7.720 -99.200 -91.000 PHE 102 1.000 1.496 0.189 -13.079 -99.200 -91.000 PHE 106 1.000 3.342 5.887 -10.816 -99.200 -91.000 TYR 118 0.840 -7.510 -3.265 -5.905 -99.200 -91.000 HIS 127 0.900 -12.018 -11.490 -13.178 -99.200 -91.000 HIS 128 0.900 -12.193 -3.984 -16.706 -99.200 -91.000 HIS 129 0.900 -18.603 -9.593 -16.566 -99.200 -91.000 HIS 130 0.900 -18.594 -2.939 -23.028 -99.200 -91.000 HIS 131 0.900 -19.832 -10.742 -24.198 -99.200 -91.000 HIS 132 0.900 -19.265 -1.865 -28.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvjA4 MET 1 HA -0.03 0.00 0.23 -0.75 4.52 3.98 2jvjA4 MET 1 HB2 -0.02 0.00 0.08 -0.04 2.15 2.18 2jvjA4 MET 1 HB3 -0.02 -0.02 0.15 -0.04 2.03 2.10 2jvjA4 MET 1 HG2 -0.01 0.01 -0.13 -0.04 2.63 2.46 2jvjA4 MET 1 HG3 -0.01 0.01 -0.00 -0.04 2.56 2.52 2jvjA4 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.07 2jvjA4 MET 2 H -0.03 0.25 0.03 -0.55 8.47 8.17 2jvjA4 MET 2 HA 0.00 0.11 0.32 -0.75 4.52 4.20 2jvjA4 MET 2 HB2 -0.00 -0.07 -0.32 -0.04 2.15 1.71 2jvjA4 MET 2 HB3 0.00 0.11 0.02 -0.04 2.03 2.13 2jvjA4 MET 2 HG2 0.01 0.02 0.04 -0.04 2.63 2.66 2jvjA4 MET 2 HG3 0.01 0.04 0.06 -0.04 2.56 2.63 2jvjA4 MET 2 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 2jvjA4 ASN 3 H -0.01 0.51 -0.84 -0.55 8.53 7.64 2jvjA4 ASN 3 HA 0.01 0.13 0.48 -0.75 4.76 4.63 2jvjA4 ASN 3 HB2 -0.00 0.04 0.00 -0.04 2.88 2.88 2jvjA4 ASN 3 HB3 0.01 -0.04 0.13 -0.04 2.79 2.84 2jvjA4 ASN 3 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.96 2jvjA4 ASN 3 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 2jvjA4 GLU 4 H -0.01 -0.01 -0.99 -0.55 8.60 7.05 2jvjA4 GLU 4 HA 0.09 0.07 0.55 -0.75 4.29 4.25 2jvjA4 GLU 4 HB2 -0.25 -0.10 0.12 -0.04 2.09 1.83 2jvjA4 GLU 4 HB3 -0.26 0.08 0.00 -0.04 1.99 1.77 2jvjA4 GLU 4 HG2 -0.02 -0.01 -0.31 -0.04 2.34 1.96 2jvjA4 GLU 4 HG3 -0.07 -0.00 -0.74 -0.04 2.34 1.49 2jvjA4 LYS 5 H 0.24 0.26 0.18 -0.55 8.42 8.55 2jvjA4 LYS 5 HA 0.12 0.01 0.86 -0.75 4.32 4.56 2jvjA4 LYS 5 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 2jvjA4 LYS 5 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 2jvjA4 LYS 5 HG2 0.05 0.07 -0.19 -0.04 1.46 1.35 2jvjA4 LYS 5 HG3 0.05 0.05 -0.87 -0.04 1.46 0.65 2jvjA4 LYS 5 HD2 0.01 -0.01 -0.71 -0.04 1.69 0.94 2jvjA4 LYS 5 HD3 0.01 0.03 -0.17 -0.04 1.68 1.51 2jvjA4 LYS 5 HE2 0.00 0.05 -0.01 -0.04 2.99 3.00 2jvjA4 LYS 5 HE3 0.02 -0.05 -0.10 -0.04 2.99 2.81 2jvjA4 ILE 6 H 0.07 0.36 -0.17 -0.55 8.25 7.96 2jvjA4 ILE 6 HA -0.08 0.37 0.80 -0.75 4.18 4.51 2jvjA4 ILE 6 HB -0.09 -0.11 -0.15 -0.04 1.89 1.49 2jvjA4 ILE 6 HG12 -0.45 0.09 -0.04 -0.04 1.49 1.05 2jvjA4 ILE 6 HG13 -0.49 -0.12 -0.63 -0.04 1.21 -0.08 2jvjA4 ILE 6 HG23 -0.15 -0.02 -0.29 -0.04 0.93 0.43 2jvjA4 ILE 6 HD13 -1.08 0.01 -0.17 -0.04 0.88 -0.40 2jvjA4 LEU 7 H -0.04 0.65 0.35 -0.55 8.37 8.78 2jvjA4 LEU 7 HA 0.08 0.10 1.08 -0.75 4.35 4.85 2jvjA4 LEU 7 HB2 0.01 0.10 -0.08 -0.04 1.64 1.63 2jvjA4 LEU 7 HB3 0.01 -0.10 0.08 -0.04 1.64 1.59 2jvjA4 LEU 7 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 2jvjA4 LEU 7 HD13 0.07 0.01 -0.39 -0.04 0.93 0.58 2jvjA4 LEU 7 HD23 0.12 0.01 -0.00 -0.04 0.89 0.98 2jvjA4 ILE 8 H 0.05 0.76 0.24 -0.55 8.25 8.75 2jvjA4 ILE 8 HA -0.01 0.08 0.85 -0.75 4.18 4.35 2jvjA4 ILE 8 HB 0.01 0.13 0.22 -0.04 1.89 2.21 2jvjA4 ILE 8 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 2jvjA4 ILE 8 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 2jvjA4 ILE 8 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 2jvjA4 ILE 8 HD13 0.05 -0.00 -0.19 -0.04 0.88 0.69 2jvjA4 VAL 9 H -0.01 0.66 0.25 -0.55 8.24 8.59 2jvjA4 VAL 9 HA 0.00 0.19 1.04 -0.75 4.13 4.61 2jvjA4 VAL 9 HB -0.01 -0.25 0.31 -0.04 2.12 2.13 2jvjA4 VAL 9 HG13 -0.00 -0.04 -0.42 -0.04 0.97 0.47 2jvjA4 VAL 9 HG23 0.01 0.08 -0.17 -0.04 0.95 0.83 2jvjA4 ASP 10 H -0.02 0.71 0.36 -0.55 8.40 8.91 2jvjA4 ASP 10 HA -0.03 0.02 0.47 -0.75 4.63 4.33 2jvjA4 ASP 10 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.74 2jvjA4 ASP 10 HB3 -0.03 0.16 -0.17 -0.04 2.70 2.63 2jvjA4 ASP 11 H -0.05 0.15 0.14 -0.55 8.40 8.09 2jvjA4 ASP 11 HA -0.09 0.29 1.00 -0.75 4.63 5.07 2jvjA4 ASP 11 HB2 -0.06 0.06 0.17 -0.04 2.71 2.83 2jvjA4 ASP 11 HB3 -0.09 -0.01 0.16 -0.04 2.70 2.72 2jvjA4 GLN 12 H -0.06 -0.04 -0.23 -0.55 8.47 7.60 2jvjA4 GLN 12 HA -0.10 0.18 0.57 -0.75 4.36 4.25 2jvjA4 GLN 12 HB2 -0.02 -0.10 0.08 -0.04 2.15 2.07 2jvjA4 GLN 12 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 2jvjA4 GLN 12 HG2 -0.03 -0.09 0.06 -0.04 2.40 2.31 2jvjA4 GLN 12 HG3 -0.01 0.08 0.05 -0.04 2.39 2.47 2jvjA4 GLN 12 HE21 0.00 0.08 0.00 -0.04 6.97 7.02 2jvjA4 GLN 12 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 2jvjA4 TYR 13 H 0.16 0.16 0.19 -0.55 8.29 8.24 2jvjA4 TYR 13 HA -0.01 0.16 0.09 -0.75 4.56 4.05 2jvjA4 TYR 13 HB2 -0.01 -0.05 0.14 -0.04 3.06 3.10 2jvjA4 TYR 13 HB3 -0.01 0.06 0.05 -0.04 2.98 3.05 2jvjA4 TYR 13 HD2 -0.00 -0.03 0.09 -0.04 7.15 7.17 2jvjA4 TYR 13 HE2 -0.00 0.01 0.04 -0.04 6.85 6.86 2jvjA4 GLY 14 H 0.08 -0.08 -0.28 -0.55 8.43 7.61 2jvjA4 GLY 14 HA2 0.02 0.21 0.67 -0.51 4.01 4.40 2jvjA4 GLY 14 HA3 0.04 0.10 0.26 -0.51 4.01 3.90 2jvjA4 ILE 15 H 0.01 0.15 -0.07 -0.55 8.25 7.80 2jvjA4 ILE 15 HA 0.01 0.16 0.37 -0.75 4.18 3.97 2jvjA4 ILE 15 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 2jvjA4 ILE 15 HG12 0.02 -0.18 -0.02 -0.04 1.49 1.28 2jvjA4 ILE 15 HG13 0.00 0.07 -0.02 -0.04 1.21 1.22 2jvjA4 ILE 15 HG23 0.00 0.03 -0.10 -0.04 0.93 0.81 2jvjA4 ILE 15 HD13 0.03 0.05 -0.11 -0.04 0.88 0.80 2jvjA4 ARG 16 H -0.01 0.14 -0.09 -0.55 8.46 7.94 2jvjA4 ARG 16 HA -0.01 0.08 0.25 -0.75 4.34 3.90 2jvjA4 ARG 16 HB2 -0.05 0.02 -0.00 -0.04 1.90 1.83 2jvjA4 ARG 16 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.72 2jvjA4 ARG 16 HG2 -0.02 0.16 0.02 -0.04 1.67 1.78 2jvjA4 ARG 16 HG3 -0.03 -0.16 -0.02 -0.04 1.67 1.42 2jvjA4 ARG 16 HD2 -0.04 -0.10 -0.01 -0.04 3.22 3.03 2jvjA4 ARG 16 HD3 -0.03 0.47 0.20 -0.04 3.22 3.82 2jvjA4 ILE 17 H -0.03 0.08 -0.58 -0.55 8.25 7.17 2jvjA4 ILE 17 HA -0.08 0.15 0.37 -0.75 4.18 3.87 2jvjA4 ILE 17 HB -0.07 0.01 -0.01 -0.04 1.89 1.78 2jvjA4 ILE 17 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.44 2jvjA4 ILE 17 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.07 2jvjA4 ILE 17 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.82 2jvjA4 ILE 17 HD13 -0.10 0.01 0.03 -0.04 0.88 0.78 2jvjA4 LEU 18 H -0.01 0.27 -0.22 -0.55 8.37 7.87 2jvjA4 LEU 18 HA -0.01 0.06 0.52 -0.75 4.35 4.17 2jvjA4 LEU 18 HB2 0.01 0.14 0.20 -0.04 1.64 1.95 2jvjA4 LEU 18 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 2jvjA4 LEU 18 HG 0.01 0.55 0.21 -0.04 1.64 2.37 2jvjA4 LEU 18 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 2jvjA4 LEU 18 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2jvjA4 LEU 19 H 0.02 0.48 -0.26 -0.55 8.37 8.06 2jvjA4 LEU 19 HA 0.06 0.00 0.34 -0.75 4.35 3.99 2jvjA4 LEU 19 HB2 0.06 0.25 0.05 -0.04 1.64 1.95 2jvjA4 LEU 19 HB3 0.17 -0.04 -0.08 -0.04 1.64 1.65 2jvjA4 LEU 19 HG 0.09 -0.02 -0.06 -0.04 1.64 1.61 2jvjA4 LEU 19 HD13 0.27 -0.01 -0.02 -0.04 0.93 1.12 2jvjA4 LEU 19 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 2jvjA4 ASN 20 H 0.00 0.15 -0.51 -0.55 8.53 7.63 2jvjA4 ASN 20 HA 0.07 0.08 0.53 -0.75 4.76 4.68 2jvjA4 ASN 20 HB2 -0.04 0.18 0.24 -0.04 2.88 3.22 2jvjA4 ASN 20 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 2jvjA4 ASN 20 HD21 -0.50 -0.14 0.08 -0.04 7.03 6.44 2jvjA4 ASN 20 HD22 -0.16 -0.01 0.04 -0.04 7.74 7.57 2jvjA4 GLU 21 H -0.01 0.48 -0.05 -0.55 8.60 8.47 2jvjA4 GLU 21 HA -0.01 0.05 0.32 -0.75 4.29 3.90 2jvjA4 GLU 21 HB2 -0.03 0.07 0.16 -0.04 2.09 2.24 2jvjA4 GLU 21 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 2jvjA4 GLU 21 HG2 -0.02 0.04 0.07 -0.04 2.34 2.39 2jvjA4 GLU 21 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2jvjA4 VAL 22 H -0.07 0.37 -0.31 -0.55 8.24 7.67 2jvjA4 VAL 22 HA -0.21 0.05 0.47 -0.75 4.13 3.69 2jvjA4 VAL 22 HB -0.52 0.02 0.16 -0.04 2.12 1.74 2jvjA4 VAL 22 HG13 -0.91 -0.02 -0.08 -0.04 0.97 -0.08 2jvjA4 VAL 22 HG23 -0.14 0.09 -0.01 -0.04 0.95 0.84 2jvjA4 PHE 23 H 0.04 0.64 0.05 -0.55 8.34 8.52 2jvjA4 PHE 23 HA 0.07 0.12 0.72 -0.75 4.62 4.78 2jvjA4 PHE 23 HB2 0.14 0.08 0.07 -0.04 3.15 3.40 2jvjA4 PHE 23 HB3 0.29 -0.06 -0.09 -0.04 3.06 3.16 2jvjA4 PHE 23 HD2 0.11 -0.00 -0.03 -0.04 7.28 7.31 2jvjA4 PHE 23 HE2 0.10 0.00 -0.08 -0.04 7.38 7.36 2jvjA4 PHE 23 HZ 0.10 -0.10 -0.04 -0.04 7.32 7.23 2jvjA4 ASN 24 H 0.17 0.36 0.26 -0.55 8.53 8.77 2jvjA4 ASN 24 HA 0.17 -0.16 0.05 -0.75 4.76 4.07 2jvjA4 ASN 24 HB2 0.11 -0.06 0.30 -0.04 2.88 3.20 2jvjA4 ASN 24 HB3 0.08 0.06 0.08 -0.04 2.79 2.97 2jvjA4 ASN 24 HD21 0.17 0.33 -0.31 -0.04 7.03 7.18 2jvjA4 ASN 24 HD22 0.31 -0.03 -0.34 -0.04 7.74 7.65 2jvjA4 LYS 25 H 0.07 0.09 -0.37 -0.55 8.42 7.66 2jvjA4 LYS 25 HA 0.05 0.15 0.78 -0.75 4.32 4.54 2jvjA4 LYS 25 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2jvjA4 LYS 25 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 2jvjA4 LYS 25 HG2 0.03 0.00 -0.06 -0.04 1.46 1.40 2jvjA4 LYS 25 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2jvjA4 LYS 25 HD2 -0.01 0.19 0.07 -0.04 1.69 1.91 2jvjA4 LYS 25 HD3 0.00 -0.05 0.01 -0.04 1.68 1.59 2jvjA4 LYS 25 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2jvjA4 LYS 25 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2jvjA4 GLU 26 H 0.06 0.04 0.04 -0.55 8.60 8.20 2jvjA4 GLU 26 HA 0.01 0.19 0.97 -0.75 4.29 4.71 2jvjA4 GLU 26 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 2jvjA4 GLU 26 HB3 0.01 -0.02 -0.09 -0.04 1.99 1.84 2jvjA4 GLU 26 HG2 0.01 -0.02 0.10 -0.04 2.34 2.39 2jvjA4 GLU 26 HG3 0.03 0.03 0.09 -0.04 2.34 2.45 2jvjA4 GLY 27 H 0.13 0.12 0.38 -0.55 8.43 8.51 2jvjA4 GLY 27 HA2 -0.02 0.14 0.66 -0.51 4.01 4.28 2jvjA4 GLY 27 HA3 0.47 -0.10 0.37 -0.51 4.01 4.24 2jvjA4 TYR 28 H 0.26 0.50 -0.04 -0.55 8.29 8.46 2jvjA4 TYR 28 HA 0.02 0.14 0.22 -0.75 4.56 4.19 2jvjA4 TYR 28 HB2 -0.05 -0.11 -0.25 -0.04 3.06 2.60 2jvjA4 TYR 28 HB3 -0.05 -0.29 -0.26 -0.04 2.98 2.34 2jvjA4 TYR 28 HD2 -0.56 -0.20 -0.19 -0.04 7.15 6.15 2jvjA4 TYR 28 HE2 -0.25 0.00 -0.07 -0.04 6.85 6.48 2jvjA4 GLN 29 H 0.22 -0.14 -0.27 -0.55 8.47 7.73 2jvjA4 GLN 29 HA 0.14 0.33 0.87 -0.75 4.36 4.95 2jvjA4 GLN 29 HB2 0.09 0.54 0.26 -0.04 2.15 2.99 2jvjA4 GLN 29 HB3 0.08 -0.29 0.34 -0.04 2.02 2.11 2jvjA4 GLN 29 HG2 0.05 0.14 0.05 -0.04 2.40 2.61 2jvjA4 GLN 29 HG3 0.04 -0.11 0.06 -0.04 2.39 2.34 2jvjA4 GLN 29 HE21 0.12 -0.08 0.05 -0.04 6.97 7.02 2jvjA4 GLN 29 HE22 0.08 0.16 0.12 -0.04 7.69 8.01 2jvjA4 THR 30 H 0.20 0.14 -0.37 -0.55 8.28 7.71 2jvjA4 THR 30 HA 0.10 0.29 0.33 -0.75 4.39 4.36 2jvjA4 THR 30 HB 0.13 -0.01 -0.18 -0.04 4.32 4.22 2jvjA4 THR 30 HG23 0.19 -0.03 -0.14 -0.04 1.22 1.21 2jvjA4 PHE 31 H 0.18 0.46 0.55 -0.55 8.34 8.99 2jvjA4 PHE 31 HA 0.03 0.21 0.96 -0.75 4.62 5.07 2jvjA4 PHE 31 HB2 0.02 0.18 0.09 -0.04 3.15 3.40 2jvjA4 PHE 31 HB3 0.01 -0.05 0.05 -0.04 3.06 3.03 2jvjA4 PHE 31 HD2 0.01 0.14 0.02 -0.04 7.28 7.41 2jvjA4 PHE 31 HE2 0.01 0.01 0.03 -0.04 7.38 7.39 2jvjA4 PHE 31 HZ 0.01 -0.00 0.02 -0.04 7.32 7.30 2jvjA4 GLN 32 H -0.56 0.19 0.18 -0.55 8.47 7.73 2jvjA4 GLN 32 HA -0.02 0.32 1.02 -0.75 4.36 4.93 2jvjA4 GLN 32 HB2 -0.08 0.00 -0.02 -0.04 2.15 2.01 2jvjA4 GLN 32 HB3 -0.15 -0.06 -0.14 -0.04 2.02 1.63 2jvjA4 GLN 32 HG2 -0.29 0.00 0.13 -0.04 2.40 2.20 2jvjA4 GLN 32 HG3 -0.16 0.01 -0.05 -0.04 2.39 2.15 2jvjA4 GLN 32 HE21 -0.37 0.05 -0.00 -0.04 6.97 6.60 2jvjA4 GLN 32 HE22 -0.27 0.01 -0.01 -0.04 7.69 7.39 2jvjA4 ALA 33 H 0.01 0.50 0.41 -0.55 8.40 8.78 2jvjA4 ALA 33 HA 0.07 0.13 0.82 -0.75 4.34 4.60 2jvjA4 ALA 33 HB3 0.04 0.03 -0.12 -0.04 1.41 1.33 2jvjA4 ALA 34 H 0.02 0.19 0.14 -0.55 8.40 8.21 2jvjA4 ALA 34 HA -0.02 0.24 0.73 -0.75 4.34 4.54 2jvjA4 ALA 34 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2jvjA4 ASN 35 H 0.01 0.08 0.05 -0.55 8.53 8.12 2jvjA4 ASN 35 HA -0.00 0.29 0.39 -0.75 4.76 4.67 2jvjA4 ASN 35 HB2 0.00 -0.38 0.03 -0.04 2.88 2.49 2jvjA4 ASN 35 HB3 -0.00 -0.01 0.17 -0.04 2.79 2.91 2jvjA4 ASN 35 HD21 -0.00 0.08 -0.06 -0.04 7.03 7.00 2jvjA4 ASN 35 HD22 -0.01 0.04 0.14 -0.04 7.74 7.88 2jvjA4 GLY 36 H -0.00 0.31 0.01 -0.55 8.43 8.20 2jvjA4 GLY 36 HA2 0.00 0.17 0.51 -0.51 4.01 4.19 2jvjA4 GLY 36 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 2jvjA4 LEU 37 H 0.00 0.02 -0.37 -0.55 8.37 7.47 2jvjA4 LEU 37 HA -0.00 0.20 0.42 -0.75 4.35 4.22 2jvjA4 LEU 37 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 2jvjA4 LEU 37 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2jvjA4 LEU 37 HG -0.00 0.05 -0.05 -0.04 1.64 1.60 2jvjA4 LEU 37 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 2jvjA4 LEU 37 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2jvjA4 GLN 38 H 0.01 -0.02 -0.25 -0.55 8.47 7.66 2jvjA4 GLN 38 HA 0.01 0.19 0.62 -0.75 4.36 4.43 2jvjA4 GLN 38 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 2jvjA4 GLN 38 HB3 0.03 -0.03 0.17 -0.04 2.02 2.15 2jvjA4 GLN 38 HG2 0.03 0.08 0.10 -0.04 2.40 2.57 2jvjA4 GLN 38 HG3 0.05 -0.04 0.10 -0.04 2.39 2.45 2jvjA4 GLN 38 HE21 0.15 0.07 0.05 -0.04 6.97 7.20 2jvjA4 GLN 38 HE22 0.07 0.02 0.05 -0.04 7.69 7.79 2jvjA4 ALA 39 H 0.01 0.33 -0.30 -0.55 8.40 7.90 2jvjA4 ALA 39 HA 0.03 0.10 0.40 -0.75 4.34 4.12 2jvjA4 ALA 39 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 2jvjA4 LEU 40 H 0.00 0.38 -0.31 -0.55 8.37 7.89 2jvjA4 LEU 40 HA -0.01 0.08 0.40 -0.75 4.35 4.07 2jvjA4 LEU 40 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 2jvjA4 LEU 40 HB3 -0.00 0.11 0.13 -0.04 1.64 1.83 2jvjA4 LEU 40 HG -0.01 -0.04 -0.04 -0.04 1.64 1.52 2jvjA4 LEU 40 HD13 -0.01 0.01 -0.24 -0.04 0.93 0.65 2jvjA4 LEU 40 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2jvjA4 ASP 41 H -0.01 0.23 -0.48 -0.55 8.40 7.60 2jvjA4 ASP 41 HA -0.02 0.07 0.41 -0.75 4.63 4.34 2jvjA4 ASP 41 HB2 -0.00 -0.07 0.30 -0.04 2.71 2.90 2jvjA4 ASP 41 HB3 -0.02 0.08 0.12 -0.04 2.70 2.85 2jvjA4 ILE 42 H -0.03 0.48 -0.19 -0.55 8.25 7.96 2jvjA4 ILE 42 HA -0.14 0.03 0.53 -0.75 4.18 3.85 2jvjA4 ILE 42 HB -0.03 0.11 0.07 -0.04 1.89 2.00 2jvjA4 ILE 42 HG12 -0.01 0.23 0.12 -0.04 1.49 1.79 2jvjA4 ILE 42 HG13 0.06 -0.03 0.00 -0.04 1.21 1.19 2jvjA4 ILE 42 HG23 -0.20 -0.01 0.04 -0.04 0.93 0.72 2jvjA4 ILE 42 HD13 -0.40 -0.01 -0.01 -0.04 0.88 0.42 2jvjA4 VAL 43 H -0.03 0.45 -0.24 -0.55 8.24 7.87 2jvjA4 VAL 43 HA -0.02 0.03 0.47 -0.75 4.13 3.85 2jvjA4 VAL 43 HB -0.02 0.02 0.17 -0.04 2.12 2.25 2jvjA4 VAL 43 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 2jvjA4 VAL 43 HG23 -0.01 0.07 -0.11 -0.04 0.95 0.86 2jvjA4 THR 44 H -0.03 0.38 -0.43 -0.55 8.28 7.66 2jvjA4 THR 44 HA -0.02 0.19 0.78 -0.75 4.39 4.58 2jvjA4 THR 44 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 2jvjA4 THR 44 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.16 2jvjA4 LYS 45 H -0.06 0.05 -0.19 -0.55 8.42 7.67 2jvjA4 LYS 45 HA -0.06 0.08 0.63 -0.75 4.32 4.22 2jvjA4 LYS 45 HB2 -0.13 -0.17 0.32 -0.04 1.87 1.85 2jvjA4 LYS 45 HB3 -0.14 -0.01 0.01 -0.04 1.79 1.60 2jvjA4 LYS 45 HG2 -0.07 -0.03 0.00 -0.04 1.46 1.32 2jvjA4 LYS 45 HG3 -0.06 0.10 -0.00 -0.04 1.46 1.46 2jvjA4 LYS 45 HD2 -0.09 -0.11 -0.45 -0.04 1.69 1.01 2jvjA4 LYS 45 HD3 -0.17 -0.03 -0.07 -0.04 1.68 1.37 2jvjA4 LYS 45 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2jvjA4 LYS 45 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 2jvjA4 GLU 46 H -0.10 0.42 0.26 -0.55 8.60 8.64 2jvjA4 GLU 46 HA -0.06 0.16 0.71 -0.75 4.29 4.35 2jvjA4 GLU 46 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.97 2jvjA4 GLU 46 HB3 -0.05 0.04 0.00 -0.04 1.99 1.94 2jvjA4 GLU 46 HG2 -0.14 0.05 -0.08 -0.04 2.34 2.13 2jvjA4 GLU 46 HG3 -0.26 -0.12 0.01 -0.04 2.34 1.94 2jvjA4 ARG 47 H -0.04 0.34 -0.02 -0.55 8.46 8.18 2jvjA4 ARG 47 HA -0.02 0.15 0.37 -0.75 4.34 4.09 2jvjA4 ARG 47 HB2 -0.02 0.15 -0.23 -0.04 1.90 1.76 2jvjA4 ARG 47 HB3 -0.01 -0.08 0.21 -0.04 1.80 1.88 2jvjA4 ARG 47 HG2 -0.02 0.20 -0.02 -0.04 1.67 1.79 2jvjA4 ARG 47 HG3 -0.01 -0.08 -0.07 -0.04 1.67 1.47 2jvjA4 ARG 47 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2jvjA4 ARG 47 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2jvjA4 PRO 48 HA 0.01 0.04 0.22 -0.51 4.44 4.20 2jvjA4 PRO 48 HB2 -0.01 0.01 -0.33 -0.04 2.28 1.91 2jvjA4 PRO 48 HB3 0.02 -0.08 -0.35 -0.04 2.02 1.56 2jvjA4 PRO 48 HG2 0.01 -0.08 -0.20 -0.04 2.03 1.71 2jvjA4 PRO 48 HG3 0.00 0.12 -0.12 -0.04 2.03 1.99 2jvjA4 PRO 48 HD2 -0.02 0.02 -0.08 -0.04 3.68 3.56 2jvjA4 PRO 48 HD3 -0.04 0.14 -0.07 -0.04 3.65 3.64 2jvjA4 ASP 49 H 0.01 0.23 0.10 -0.55 8.40 8.19 2jvjA4 ASP 49 HA -0.01 0.13 0.47 -0.75 4.63 4.46 2jvjA4 ASP 49 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 2jvjA4 ASP 49 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 2jvjA4 LEU 50 H -0.06 0.32 0.13 -0.55 8.37 8.21 2jvjA4 LEU 50 HA -0.07 0.32 0.89 -0.75 4.35 4.74 2jvjA4 LEU 50 HB2 -0.27 -0.11 0.13 -0.04 1.64 1.35 2jvjA4 LEU 50 HB3 -0.17 0.00 0.05 -0.04 1.64 1.48 2jvjA4 LEU 50 HG -0.09 0.07 0.02 -0.04 1.64 1.59 2jvjA4 LEU 50 HD13 -0.19 -0.04 -0.09 -0.04 0.93 0.57 2jvjA4 LEU 50 HD23 -0.21 0.00 -0.02 -0.04 0.89 0.62 2jvjA4 VAL 51 H -0.06 0.49 0.17 -0.55 8.24 8.28 2jvjA4 VAL 51 HA -0.04 0.07 1.07 -0.75 4.13 4.47 2jvjA4 VAL 51 HB -0.03 -0.09 0.04 -0.04 2.12 2.00 2jvjA4 VAL 51 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.60 2jvjA4 VAL 51 HG23 -0.02 0.02 -0.34 -0.04 0.95 0.57 2jvjA4 LEU 52 H -0.05 0.49 0.14 -0.55 8.37 8.40 2jvjA4 LEU 52 HA -0.07 0.24 0.85 -0.75 4.35 4.62 2jvjA4 LEU 52 HB2 -0.04 0.02 0.11 -0.04 1.64 1.68 2jvjA4 LEU 52 HB3 -0.04 -0.11 0.01 -0.04 1.64 1.47 2jvjA4 LEU 52 HG -0.11 0.03 -0.13 -0.04 1.64 1.39 2jvjA4 LEU 52 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2jvjA4 LEU 52 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.61 2jvjA4 LEU 53 H -0.03 0.62 0.28 -0.55 8.37 8.69 2jvjA4 LEU 53 HA -0.01 0.17 1.08 -0.75 4.35 4.83 2jvjA4 LEU 53 HB2 -0.02 0.08 -0.30 -0.04 1.64 1.37 2jvjA4 LEU 53 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2jvjA4 LEU 53 HG -0.01 -0.15 -0.39 -0.04 1.64 1.05 2jvjA4 LEU 53 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 2jvjA4 LEU 53 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.80 2jvjA4 ASP 54 H -0.01 0.52 0.21 -0.55 8.40 8.58 2jvjA4 ASP 54 HA 0.00 0.05 0.84 -0.75 4.63 4.77 2jvjA4 ASP 54 HB2 -0.01 0.13 0.02 -0.04 2.71 2.81 2jvjA4 ASP 54 HB3 -0.01 0.09 0.15 -0.04 2.70 2.89 2jvjA4 MET 55 H 0.01 0.14 0.16 -0.55 8.47 8.23 2jvjA4 MET 55 HA -0.00 -0.00 0.85 -0.75 4.52 4.61 2jvjA4 MET 55 HB2 0.00 0.03 0.02 -0.04 2.15 2.15 2jvjA4 MET 55 HB3 0.01 -0.00 0.13 -0.04 2.03 2.13 2jvjA4 MET 55 HG2 -0.00 -0.08 0.15 -0.04 2.63 2.66 2jvjA4 MET 55 HG3 0.00 0.06 0.04 -0.04 2.56 2.61 2jvjA4 MET 55 HE3 -0.00 0.03 -0.01 -0.04 2.10 2.08 2jvjA4 LYS 56 H 0.00 -0.03 0.04 -0.55 8.42 7.88 2jvjA4 LYS 56 HA 0.00 0.18 0.45 -0.75 4.32 4.20 2jvjA4 LYS 56 HB2 -0.00 0.01 0.04 -0.04 1.87 1.88 2jvjA4 LYS 56 HB3 0.00 0.10 0.16 -0.04 1.79 2.02 2jvjA4 LYS 56 HG2 0.01 0.09 0.06 -0.04 1.46 1.59 2jvjA4 LYS 56 HG3 0.01 -0.29 0.15 -0.04 1.46 1.29 2jvjA4 LYS 56 HD2 0.01 0.05 0.08 -0.04 1.69 1.79 2jvjA4 LYS 56 HD3 0.02 0.10 0.06 -0.04 1.68 1.83 2jvjA4 LYS 56 HE2 0.04 -0.39 0.11 -0.04 2.99 2.70 2jvjA4 LYS 56 HE3 0.05 0.20 0.02 -0.04 2.99 3.22 2jvjA4 ILE 57 H -0.01 -0.11 -1.24 -0.55 8.25 6.34 2jvjA4 ILE 57 HA -0.02 0.06 0.32 -0.75 4.18 3.78 2jvjA4 ILE 57 HB -0.01 0.05 -0.13 -0.04 1.89 1.76 2jvjA4 ILE 57 HG12 -0.03 -0.25 -0.05 -0.04 1.49 1.13 2jvjA4 ILE 57 HG13 -0.02 -0.01 -0.40 -0.04 1.21 0.74 2jvjA4 ILE 57 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.76 2jvjA4 ILE 57 HD13 -0.03 0.14 -0.23 -0.04 0.88 0.72 2jvjA4 PRO 58 HA -0.01 0.02 0.47 -0.51 4.44 4.40 2jvjA4 PRO 58 HB2 -0.03 0.03 0.12 -0.04 2.28 2.36 2jvjA4 PRO 58 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2jvjA4 PRO 58 HG2 -0.05 0.03 0.15 -0.04 2.03 2.12 2jvjA4 PRO 58 HG3 -0.02 0.08 0.14 -0.04 2.03 2.19 2jvjA4 PRO 58 HD2 -0.04 0.03 0.25 -0.04 3.68 3.88 2jvjA4 PRO 58 HD3 -0.03 0.22 0.33 -0.04 3.65 4.13 2jvjA4 GLY 59 H -0.01 0.17 0.11 -0.55 8.43 8.15 2jvjA4 GLY 59 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 2jvjA4 GLY 59 HA3 -0.01 0.15 0.94 -0.51 4.01 4.59 2jvjA4 MET 60 H -0.01 0.15 0.05 -0.55 8.47 8.12 2jvjA4 MET 60 HA -0.00 0.29 0.95 -0.75 4.52 5.00 2jvjA4 MET 60 HB2 -0.00 -0.29 0.05 -0.04 2.15 1.86 2jvjA4 MET 60 HB3 -0.00 0.02 -0.00 -0.04 2.03 2.00 2jvjA4 MET 60 HG2 -0.00 0.04 -0.21 -0.04 2.63 2.42 2jvjA4 MET 60 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.42 2jvjA4 MET 60 HE3 -0.00 0.02 0.09 -0.04 2.10 2.17 2jvjA4 ASP 61 H -0.00 0.21 0.11 -0.55 8.40 8.17 2jvjA4 ASP 61 HA -0.00 0.30 0.74 -0.75 4.63 4.91 2jvjA4 ASP 61 HB2 -0.00 -0.04 0.26 -0.04 2.71 2.89 2jvjA4 ASP 61 HB3 -0.00 -0.04 0.14 -0.04 2.70 2.76 2jvjA4 GLY 62 H -0.00 0.51 0.34 -0.55 8.43 8.73 2jvjA4 GLY 62 HA2 -0.00 -0.07 0.28 -0.51 4.01 3.71 2jvjA4 GLY 62 HA3 -0.00 0.28 0.27 -0.51 4.01 4.05 2jvjA4 ILE 63 H -0.00 0.08 -0.38 -0.55 8.25 7.40 2jvjA4 ILE 63 HA -0.00 0.09 0.25 -0.75 4.18 3.77 2jvjA4 ILE 63 HB -0.00 -0.07 0.05 -0.04 1.89 1.83 2jvjA4 ILE 63 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 2jvjA4 ILE 63 HG13 -0.00 0.07 -0.16 -0.04 1.21 1.07 2jvjA4 ILE 63 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.88 2jvjA4 ILE 63 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 2jvjA4 GLU 64 H -0.00 0.18 -0.16 -0.55 8.60 8.07 2jvjA4 GLU 64 HA -0.00 0.11 0.36 -0.75 4.29 3.99 2jvjA4 GLU 64 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 2jvjA4 GLU 64 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 2jvjA4 GLU 64 HG2 -0.00 -0.13 0.13 -0.04 2.34 2.29 2jvjA4 GLU 64 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2jvjA4 ILE 65 H -0.00 0.27 -0.25 -0.55 8.25 7.72 2jvjA4 ILE 65 HA -0.00 0.10 0.34 -0.75 4.18 3.86 2jvjA4 ILE 65 HB -0.00 0.03 0.03 -0.04 1.89 1.90 2jvjA4 ILE 65 HG12 -0.00 -0.20 -0.63 -0.04 1.49 0.62 2jvjA4 ILE 65 HG13 -0.00 0.11 -0.16 -0.04 1.21 1.12 2jvjA4 ILE 65 HG23 -0.00 0.09 -0.19 -0.04 0.93 0.79 2jvjA4 ILE 65 HD13 -0.00 -0.04 -0.23 -0.04 0.88 0.57 2jvjA4 LEU 66 H -0.00 0.54 -0.26 -0.55 8.37 8.09 2jvjA4 LEU 66 HA -0.01 0.02 0.33 -0.75 4.35 3.94 2jvjA4 LEU 66 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 2jvjA4 LEU 66 HB3 -0.01 0.15 0.05 -0.04 1.64 1.79 2jvjA4 LEU 66 HG -0.01 -0.01 -0.22 -0.04 1.64 1.36 2jvjA4 LEU 66 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.64 2jvjA4 LEU 66 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 2jvjA4 LYS 67 H -0.00 0.51 -0.20 -0.55 8.42 8.17 2jvjA4 LYS 67 HA -0.00 -0.08 0.41 -0.75 4.32 3.89 2jvjA4 LYS 67 HB2 -0.00 0.12 0.08 -0.04 1.87 2.03 2jvjA4 LYS 67 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 2jvjA4 LYS 67 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.33 2jvjA4 LYS 67 HG3 -0.00 0.46 0.18 -0.04 1.46 2.05 2jvjA4 LYS 67 HD2 -0.00 0.05 -0.13 -0.04 1.69 1.56 2jvjA4 LYS 67 HD3 -0.00 -0.15 -0.23 -0.04 1.68 1.26 2jvjA4 LYS 67 HE2 -0.00 -0.03 0.14 -0.04 2.99 3.06 2jvjA4 LYS 67 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.99 2jvjA4 ARG 68 H -0.00 0.46 -0.15 -0.55 8.46 8.21 2jvjA4 ARG 68 HA -0.00 0.07 0.44 -0.75 4.34 4.10 2jvjA4 ARG 68 HB2 -0.00 0.02 0.10 -0.04 1.90 1.97 2jvjA4 ARG 68 HB3 -0.00 0.08 0.10 -0.04 1.80 1.93 2jvjA4 ARG 68 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.52 2jvjA4 ARG 68 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 2jvjA4 ARG 68 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2jvjA4 ARG 68 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2jvjA4 MET 69 H -0.01 0.67 -0.12 -0.55 8.47 8.47 2jvjA4 MET 69 HA -0.01 0.06 0.36 -0.75 4.52 4.18 2jvjA4 MET 69 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 2jvjA4 MET 69 HB3 -0.01 -0.00 -0.07 -0.04 2.03 1.90 2jvjA4 MET 69 HG2 -0.01 0.01 -0.06 -0.04 2.63 2.53 2jvjA4 MET 69 HG3 -0.01 0.26 -0.06 -0.04 2.56 2.71 2jvjA4 MET 69 HE3 -0.01 -0.00 -0.20 -0.04 2.10 1.85 2jvjA4 LYS 70 H -0.01 0.62 -0.01 -0.55 8.42 8.46 2jvjA4 LYS 70 HA -0.00 -0.04 0.52 -0.75 4.32 4.04 2jvjA4 LYS 70 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2jvjA4 LYS 70 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 2jvjA4 LYS 70 HG2 -0.00 -0.35 0.11 -0.04 1.46 1.18 2jvjA4 LYS 70 HG3 -0.00 0.36 0.06 -0.04 1.46 1.84 2jvjA4 LYS 70 HD2 -0.00 0.05 -0.39 -0.04 1.69 1.31 2jvjA4 LYS 70 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.57 2jvjA4 LYS 70 HE2 -0.00 -0.15 -0.04 -0.04 2.99 2.76 2jvjA4 LYS 70 HE3 -0.00 0.10 -0.15 -0.04 2.99 2.90 2jvjA4 VAL 71 H -0.00 0.27 -0.56 -0.55 8.24 7.40 2jvjA4 VAL 71 HA -0.00 0.01 0.38 -0.75 4.13 3.76 2jvjA4 VAL 71 HB -0.00 0.01 0.34 -0.04 2.12 2.43 2jvjA4 VAL 71 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 2jvjA4 VAL 71 HG23 -0.00 -0.04 0.00 -0.04 0.95 0.87 2jvjA4 ILE 72 H -0.01 0.36 -0.14 -0.55 8.25 7.91 2jvjA4 ILE 72 HA -0.01 0.04 0.45 -0.75 4.18 3.90 2jvjA4 ILE 72 HB -0.01 0.02 0.11 -0.04 1.89 1.97 2jvjA4 ILE 72 HG12 -0.01 -0.06 -0.05 -0.04 1.49 1.34 2jvjA4 ILE 72 HG13 -0.01 0.33 -0.09 -0.04 1.21 1.40 2jvjA4 ILE 72 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2jvjA4 ILE 72 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2jvjA4 ASP 73 H -0.01 0.32 -0.08 -0.55 8.40 8.09 2jvjA4 ASP 73 HA -0.01 0.25 0.82 -0.75 4.63 4.94 2jvjA4 ASP 73 HB2 -0.01 0.09 0.04 -0.04 2.71 2.79 2jvjA4 ASP 73 HB3 -0.01 -0.38 0.22 -0.04 2.70 2.49 2jvjA4 GLU 74 H -0.00 0.08 0.25 -0.55 8.60 8.38 2jvjA4 GLU 74 HA -0.00 0.02 0.41 -0.75 4.29 3.97 2jvjA4 GLU 74 HB2 -0.00 0.26 0.20 -0.04 2.09 2.51 2jvjA4 GLU 74 HB3 -0.00 -0.09 0.19 -0.04 1.99 2.05 2jvjA4 GLU 74 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 2jvjA4 GLU 74 HG3 -0.00 0.02 -0.52 -0.04 2.34 1.79 2jvjA4 ASN 75 H -0.01 -0.23 -0.37 -0.55 8.53 7.38 2jvjA4 ASN 75 HA -0.01 0.20 0.78 -0.75 4.76 4.98 2jvjA4 ASN 75 HB2 -0.01 -0.01 -0.09 -0.04 2.88 2.73 2jvjA4 ASN 75 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 2jvjA4 ASN 75 HD21 -0.01 0.25 -0.26 -0.04 7.03 6.97 2jvjA4 ASN 75 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 2jvjA4 ILE 76 H -0.01 -0.30 0.08 -0.55 8.25 7.47 2jvjA4 ILE 76 HA -0.01 0.21 0.45 -0.75 4.18 4.08 2jvjA4 ILE 76 HB -0.01 0.05 0.07 -0.04 1.89 1.96 2jvjA4 ILE 76 HG12 -0.02 -0.16 -0.51 -0.04 1.49 0.76 2jvjA4 ILE 76 HG13 -0.02 0.33 -0.16 -0.04 1.21 1.32 2jvjA4 ILE 76 HG23 -0.01 -0.08 -0.08 -0.04 0.93 0.73 2jvjA4 ILE 76 HD13 -0.02 -0.03 -0.23 -0.04 0.88 0.56 2jvjA4 ARG 77 H -0.02 0.51 0.31 -0.55 8.46 8.71 2jvjA4 ARG 77 HA 0.02 0.12 0.75 -0.75 4.34 4.47 2jvjA4 ARG 77 HB2 -0.04 -0.06 0.25 -0.04 1.90 2.01 2jvjA4 ARG 77 HB3 0.04 -0.00 0.06 -0.04 1.80 1.85 2jvjA4 ARG 77 HG2 -0.02 0.07 0.11 -0.04 1.67 1.79 2jvjA4 ARG 77 HG3 -0.02 0.00 0.02 -0.04 1.67 1.63 2jvjA4 ARG 77 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 2jvjA4 ARG 77 HD3 -0.00 0.10 -0.27 -0.04 3.22 3.01 2jvjA4 VAL 78 H -0.00 0.38 0.14 -0.55 8.24 8.20 2jvjA4 VAL 78 HA -0.04 -0.00 0.80 -0.75 4.13 4.14 2jvjA4 VAL 78 HB -0.02 -0.04 -0.03 -0.04 2.12 1.99 2jvjA4 VAL 78 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2jvjA4 VAL 78 HG23 -0.01 0.00 0.09 -0.04 0.95 1.00 2jvjA4 ILE 79 H -0.06 0.90 0.40 -0.55 8.25 8.94 2jvjA4 ILE 79 HA -0.07 0.22 0.86 -0.75 4.18 4.43 2jvjA4 ILE 79 HB -0.14 -0.11 -0.02 -0.04 1.89 1.58 2jvjA4 ILE 79 HG12 -0.08 -0.04 -0.56 -0.04 1.49 0.77 2jvjA4 ILE 79 HG13 -0.15 -0.04 -0.17 -0.04 1.21 0.81 2jvjA4 ILE 79 HG23 -0.25 0.06 -0.13 -0.04 0.93 0.57 2jvjA4 ILE 79 HD13 -0.11 0.04 -0.10 -0.04 0.88 0.67 2jvjA4 ILE 80 H -0.03 0.72 0.00 -0.55 8.25 8.39 2jvjA4 ILE 80 HA -0.00 0.09 0.75 -0.75 4.18 4.26 2jvjA4 ILE 80 HB -0.00 0.01 -0.16 -0.04 1.89 1.69 2jvjA4 ILE 80 HG12 0.05 0.12 -0.64 -0.04 1.49 0.98 2jvjA4 ILE 80 HG13 0.03 -0.32 -0.22 -0.04 1.21 0.65 2jvjA4 ILE 80 HG23 -0.01 0.03 -0.27 -0.04 0.93 0.64 2jvjA4 ILE 80 HD13 0.03 0.01 -0.47 -0.04 0.88 0.42 2jvjA4 MET 81 H 0.01 0.48 0.20 -0.55 8.47 8.61 2jvjA4 MET 81 HA 0.07 0.51 0.89 -0.75 4.52 5.25 2jvjA4 MET 81 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 2jvjA4 MET 81 HB3 0.04 0.03 -0.08 -0.04 2.03 1.97 2jvjA4 MET 81 HG2 -0.01 -0.01 -0.31 -0.04 2.63 2.26 2jvjA4 MET 81 HG3 -0.01 -0.07 -0.42 -0.04 2.56 2.02 2jvjA4 MET 81 HE3 -0.04 -0.02 -0.13 -0.04 2.10 1.87 2jvjA4 THR 82 H 0.03 0.08 -0.10 -0.55 8.28 7.74 2jvjA4 THR 82 HA 0.03 0.24 0.85 -0.75 4.39 4.75 2jvjA4 THR 82 HB 0.01 -0.09 0.33 -0.04 4.32 4.53 2jvjA4 THR 82 HG23 0.02 0.09 -0.10 -0.04 1.22 1.19 2jvjA4 ALA 83 H 0.04 0.03 0.12 -0.55 8.40 8.05 2jvjA4 ALA 83 HA 0.13 0.09 0.39 -0.75 4.34 4.19 2jvjA4 ALA 83 HB3 0.02 0.03 0.16 -0.04 1.41 1.57 2jvjA4 TYR 84 H 0.47 0.19 0.28 -0.55 8.29 8.68 2jvjA4 TYR 84 HA -0.03 0.13 0.29 -0.75 4.56 4.20 2jvjA4 TYR 84 HB2 -0.08 0.23 0.22 -0.04 3.06 3.39 2jvjA4 TYR 84 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 2jvjA4 TYR 84 HD2 0.01 0.02 0.11 -0.04 7.15 7.25 2jvjA4 TYR 84 HE2 0.09 0.04 0.00 -0.04 6.85 6.95 2jvjA4 GLY 85 H -0.22 0.01 -0.48 -0.55 8.43 7.20 2jvjA4 GLY 85 HA2 -0.29 0.26 0.77 -0.51 4.01 4.25 2jvjA4 GLY 85 HA3 -0.24 0.06 0.31 -0.51 4.01 3.63 2jvjA4 GLU 86 H -0.05 0.46 -0.30 -0.55 8.60 8.16 2jvjA4 GLU 86 HA -0.04 -0.02 0.55 -0.75 4.29 4.03 2jvjA4 GLU 86 HB2 -0.01 0.50 0.21 -0.04 2.09 2.75 2jvjA4 GLU 86 HB3 -0.01 0.01 0.10 -0.04 1.99 2.04 2jvjA4 GLU 86 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2jvjA4 GLU 86 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.33 2jvjA4 LEU 87 H -0.05 0.21 -0.57 -0.55 8.37 7.42 2jvjA4 LEU 87 HA -0.02 0.17 0.62 -0.75 4.35 4.37 2jvjA4 LEU 87 HB2 -0.02 0.10 0.14 -0.04 1.64 1.82 2jvjA4 LEU 87 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 2jvjA4 LEU 87 HG -0.02 0.02 -0.31 -0.04 1.64 1.28 2jvjA4 LEU 87 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2jvjA4 LEU 87 HD23 -0.07 0.07 -0.05 -0.04 0.89 0.79 2jvjA4 ASP 88 H -0.04 0.11 -0.57 -0.55 8.40 7.35 2jvjA4 ASP 88 HA -0.02 0.23 0.77 -0.75 4.63 4.86 2jvjA4 ASP 88 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 2jvjA4 ASP 88 HB3 -0.04 -0.00 0.26 -0.04 2.70 2.88 2jvjA4 MET 89 H -0.03 0.08 0.11 -0.55 8.47 8.08 2jvjA4 MET 89 HA -0.01 0.15 0.33 -0.75 4.52 4.23 2jvjA4 MET 89 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 2jvjA4 MET 89 HB3 -0.02 -0.11 0.20 -0.04 2.03 2.06 2jvjA4 MET 89 HG2 -0.01 -0.00 -0.30 -0.04 2.63 2.28 2jvjA4 MET 89 HG3 -0.01 0.06 -0.07 -0.04 2.56 2.50 2jvjA4 MET 89 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2jvjA4 ALA 90 H -0.01 0.37 0.14 -0.55 8.40 8.35 2jvjA4 ALA 90 HA -0.01 0.02 0.20 -0.75 4.34 3.79 2jvjA4 ALA 90 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 2jvjA4 GLN 91 H -0.01 0.25 -0.38 -0.55 8.47 7.78 2jvjA4 GLN 91 HA -0.00 -0.07 0.03 -0.75 4.36 3.56 2jvjA4 GLN 91 HB2 -0.00 0.14 -0.09 -0.04 2.15 2.17 2jvjA4 GLN 91 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 2jvjA4 GLN 91 HG2 -0.01 0.08 -0.18 -0.04 2.40 2.25 2jvjA4 GLN 91 HG3 -0.00 0.02 -0.41 -0.04 2.39 1.96 2jvjA4 GLN 91 HE21 -0.01 -0.04 0.08 -0.04 6.97 6.97 2jvjA4 GLN 91 HE22 0.00 -0.11 0.03 -0.04 7.69 7.57 2jvjA4 GLU 92 H -0.01 0.23 -0.41 -0.55 8.60 7.87 2jvjA4 GLU 92 HA -0.00 0.17 0.40 -0.75 4.29 4.10 2jvjA4 GLU 92 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 2jvjA4 GLU 92 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 2jvjA4 GLU 92 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.24 2jvjA4 GLU 92 HG3 -0.01 0.11 -0.00 -0.04 2.34 2.40 2jvjA4 SER 93 H -0.01 0.19 -0.40 -0.55 8.46 7.70 2jvjA4 SER 93 HA -0.00 0.01 0.41 -0.75 4.49 4.15 2jvjA4 SER 93 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2jvjA4 SER 93 HB3 -0.00 0.13 0.10 -0.04 3.93 4.12 2jvjA4 LYS 94 H -0.00 0.24 -0.50 -0.55 8.42 7.61 2jvjA4 LYS 94 HA -0.00 0.21 0.60 -0.75 4.32 4.37 2jvjA4 LYS 94 HB2 -0.00 -0.13 0.04 -0.04 1.87 1.73 2jvjA4 LYS 94 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 2jvjA4 LYS 94 HG2 -0.00 0.08 0.08 -0.04 1.46 1.58 2jvjA4 LYS 94 HG3 -0.00 0.02 -0.16 -0.04 1.46 1.27 2jvjA4 LYS 94 HD2 -0.00 -0.19 -0.11 -0.04 1.69 1.35 2jvjA4 LYS 94 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.65 2jvjA4 LYS 94 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2jvjA4 LYS 94 HE3 -0.00 -0.02 -0.14 -0.04 2.99 2.79 2jvjA4 GLU 95 H -0.00 -0.15 0.10 -0.55 8.60 8.00 2jvjA4 GLU 95 HA 0.00 0.30 0.92 -0.75 4.29 4.75 2jvjA4 GLU 95 HB2 0.00 0.08 -0.20 -0.04 2.09 1.93 2jvjA4 GLU 95 HB3 0.00 -0.16 0.10 -0.04 1.99 1.89 2jvjA4 GLU 95 HG2 0.00 -0.02 -0.20 -0.04 2.34 2.09 2jvjA4 GLU 95 HG3 0.00 0.04 0.02 -0.04 2.34 2.37 2jvjA4 LEU 96 H 0.00 0.01 0.18 -0.55 8.37 8.01 2jvjA4 LEU 96 HA 0.01 0.22 0.30 -0.75 4.35 4.12 2jvjA4 LEU 96 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 2jvjA4 LEU 96 HB3 0.00 -0.19 0.08 -0.04 1.64 1.48 2jvjA4 LEU 96 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 2jvjA4 LEU 96 HD13 0.02 0.04 -0.02 -0.04 0.93 0.93 2jvjA4 LEU 96 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 2jvjA4 GLY 97 H -0.00 -0.04 -0.02 -0.55 8.43 7.82 2jvjA4 GLY 97 HA2 -0.01 -0.05 0.02 -0.51 4.01 3.47 2jvjA4 GLY 97 HA3 -0.01 0.07 0.09 -0.51 4.01 3.66 2jvjA4 ALA 98 H -0.01 -0.06 -0.48 -0.55 8.40 7.30 2jvjA4 ALA 98 HA -0.01 0.02 0.16 -0.75 4.34 3.76 2jvjA4 ALA 98 HB3 -0.02 0.02 -0.22 -0.04 1.41 1.15 2jvjA4 LEU 99 H -0.03 0.88 0.22 -0.55 8.37 8.90 2jvjA4 LEU 99 HA -0.03 0.12 0.48 -0.75 4.35 4.17 2jvjA4 LEU 99 HB2 -0.02 0.07 0.21 -0.04 1.64 1.86 2jvjA4 LEU 99 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.74 2jvjA4 LEU 99 HG 0.03 -0.09 0.12 -0.04 1.64 1.65 2jvjA4 LEU 99 HD13 0.17 0.00 0.01 -0.04 0.93 1.07 2jvjA4 LEU 99 HD23 0.09 0.02 -0.04 -0.04 0.89 0.92 2jvjA4 THR 100 H -0.06 0.56 -0.16 -0.55 8.28 8.07 2jvjA4 THR 100 HA -0.08 0.03 0.33 -0.75 4.39 3.92 2jvjA4 THR 100 HB -0.18 -0.19 0.23 -0.04 4.32 4.13 2jvjA4 THR 100 HG23 -0.08 0.01 0.02 -0.04 1.22 1.13 2jvjA4 HIS 101 H -0.26 0.14 0.24 -0.55 8.41 7.99 2jvjA4 HIS 101 HA -0.48 0.00 0.33 -0.75 4.63 3.73 2jvjA4 HIS 101 HB2 -0.15 0.25 0.44 -0.04 3.26 3.76 2jvjA4 HIS 101 HB3 -0.11 0.56 0.28 -0.04 3.20 3.89 2jvjA4 HIS 101 HD2 -0.00 0.04 0.02 -0.04 6.97 6.98 2jvjA4 HIS 101 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.64 2jvjA4 PHE 102 H -0.48 0.22 0.25 -0.55 8.34 7.78 2jvjA4 PHE 102 HA -0.39 0.18 0.95 -0.75 4.62 4.60 2jvjA4 PHE 102 HB2 -0.27 0.03 0.08 -0.04 3.15 2.95 2jvjA4 PHE 102 HB3 -0.32 -0.04 0.04 -0.04 3.06 2.71 2jvjA4 PHE 102 HD2 -0.47 -0.02 -0.00 -0.04 7.28 6.75 2jvjA4 PHE 102 HE2 -0.07 0.03 -0.02 -0.04 7.38 7.27 2jvjA4 PHE 102 HZ -0.05 0.04 -0.02 -0.04 7.32 7.25 2jvjA4 ALA 103 H -0.28 0.12 0.10 -0.55 8.40 7.79 2jvjA4 ALA 103 HA 0.03 0.29 0.14 -0.75 4.34 4.05 2jvjA4 ALA 103 HB3 0.20 -0.07 0.03 -0.04 1.41 1.52 2jvjA4 LYS 104 H -0.13 0.26 -0.95 -0.55 8.42 7.04 2jvjA4 LYS 104 HA -0.06 0.25 0.90 -0.75 4.32 4.66 2jvjA4 LYS 104 HB2 0.06 -0.04 0.01 -0.04 1.87 1.85 2jvjA4 LYS 104 HB3 0.11 0.04 -0.13 -0.04 1.79 1.77 2jvjA4 LYS 104 HG2 0.00 0.09 -0.14 -0.04 1.46 1.37 2jvjA4 LYS 104 HG3 -0.06 -0.17 -0.35 -0.04 1.46 0.84 2jvjA4 LYS 104 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.45 2jvjA4 LYS 104 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2jvjA4 LYS 104 HE2 -0.10 -0.05 -0.06 -0.04 2.99 2.75 2jvjA4 LYS 104 HE3 -0.12 0.03 -0.04 -0.04 2.99 2.83 2jvjA4 PRO 105 HA -0.25 0.08 0.67 -0.51 4.44 4.43 2jvjA4 PRO 105 HB2 -0.03 0.01 0.18 -0.04 2.28 2.40 2jvjA4 PRO 105 HB3 -0.06 -0.04 0.10 -0.04 2.02 1.97 2jvjA4 PRO 105 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 2jvjA4 PRO 105 HG3 -0.05 0.03 0.04 -0.04 2.03 2.00 2jvjA4 PRO 105 HD2 -0.03 0.09 0.19 -0.04 3.68 3.90 2jvjA4 PRO 105 HD3 -0.05 0.29 0.11 -0.04 3.65 3.96 2jvjA4 PHE 106 H -0.58 0.25 0.08 -0.55 8.34 7.54 2jvjA4 PHE 106 HA -0.00 0.22 0.82 -0.75 4.62 4.91 2jvjA4 PHE 106 HB2 -0.03 -0.25 0.18 -0.04 3.15 3.01 2jvjA4 PHE 106 HB3 -0.04 0.06 -0.17 -0.04 3.06 2.87 2jvjA4 PHE 106 HD2 -0.04 0.06 -0.29 -0.04 7.28 6.96 2jvjA4 PHE 106 HE2 -0.07 -0.07 -0.04 -0.04 7.38 7.16 2jvjA4 PHE 106 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.20 2jvjA4 ASP 107 H 0.26 0.15 0.12 -0.55 8.40 8.38 2jvjA4 ASP 107 HA 0.12 0.07 0.41 -0.75 4.63 4.48 2jvjA4 ASP 107 HB2 0.03 0.11 0.15 -0.04 2.71 2.96 2jvjA4 ASP 107 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 2jvjA4 ILE 108 H 0.09 0.21 0.20 -0.55 8.25 8.21 2jvjA4 ILE 108 HA 0.19 0.14 0.36 -0.75 4.18 4.11 2jvjA4 ILE 108 HB 0.07 0.03 0.06 -0.04 1.89 2.01 2jvjA4 ILE 108 HG12 0.01 0.08 -0.02 -0.04 1.49 1.51 2jvjA4 ILE 108 HG13 0.05 -0.04 0.13 -0.04 1.21 1.31 2jvjA4 ILE 108 HG23 0.08 0.03 -0.01 -0.04 0.93 0.99 2jvjA4 ILE 108 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.76 2jvjA4 ASP 109 H 0.08 0.05 -0.35 -0.55 8.40 7.62 2jvjA4 ASP 109 HA 0.06 0.14 0.45 -0.75 4.63 4.52 2jvjA4 ASP 109 HB2 0.02 -0.02 0.07 -0.04 2.71 2.75 2jvjA4 ASP 109 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2jvjA4 GLU 110 H 0.09 0.20 -0.22 -0.55 8.60 8.13 2jvjA4 GLU 110 HA 0.09 0.09 0.40 -0.75 4.29 4.13 2jvjA4 GLU 110 HB2 0.25 0.18 0.08 -0.04 2.09 2.57 2jvjA4 GLU 110 HB3 0.31 0.03 -0.02 -0.04 1.99 2.26 2jvjA4 GLU 110 HG2 -0.18 -0.06 0.03 -0.04 2.34 2.08 2jvjA4 GLU 110 HG3 -0.58 0.01 0.02 -0.04 2.34 1.76 2jvjA4 ILE 111 H 0.23 0.11 -0.61 -0.55 8.25 7.43 2jvjA4 ILE 111 HA 0.13 0.08 0.38 -0.75 4.18 4.01 2jvjA4 ILE 111 HB 0.21 0.12 0.20 -0.04 1.89 2.38 2jvjA4 ILE 111 HG12 0.10 -0.03 -0.03 -0.04 1.49 1.49 2jvjA4 ILE 111 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 2jvjA4 ILE 111 HG23 0.22 0.01 -0.18 -0.04 0.93 0.93 2jvjA4 ILE 111 HD13 0.32 -0.01 -0.12 -0.04 0.88 1.03 2jvjA4 ARG 112 H 0.24 0.50 0.03 -0.55 8.46 8.67 2jvjA4 ARG 112 HA 0.47 0.06 0.37 -0.75 4.34 4.49 2jvjA4 ARG 112 HB2 0.31 0.05 0.03 -0.04 1.90 2.25 2jvjA4 ARG 112 HB3 0.35 -0.03 0.08 -0.04 1.80 2.15 2jvjA4 ARG 112 HG2 0.12 -0.00 0.25 -0.04 1.67 2.00 2jvjA4 ARG 112 HG3 0.12 0.09 0.03 -0.04 1.67 1.87 2jvjA4 ARG 112 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 2jvjA4 ARG 112 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2jvjA4 ASP 113 H 0.14 0.45 -0.28 -0.55 8.40 8.17 2jvjA4 ASP 113 HA 0.09 0.06 0.35 -0.75 4.63 4.37 2jvjA4 ASP 113 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 2jvjA4 ASP 113 HB3 0.10 -0.00 0.17 -0.04 2.70 2.92 2jvjA4 ALA 114 H 0.12 0.57 -0.12 -0.55 8.40 8.43 2jvjA4 ALA 114 HA 0.10 0.01 0.31 -0.75 4.34 4.01 2jvjA4 ALA 114 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 2jvjA4 VAL 115 H 0.04 0.57 -0.15 -0.55 8.24 8.15 2jvjA4 VAL 115 HA 0.01 0.04 0.35 -0.75 4.13 3.77 2jvjA4 VAL 115 HB -0.23 0.00 0.01 -0.04 2.12 1.85 2jvjA4 VAL 115 HG13 -0.22 0.02 -0.02 -0.04 0.97 0.71 2jvjA4 VAL 115 HG23 -0.09 0.03 -0.01 -0.04 0.95 0.84 2jvjA4 LYS 116 H 0.08 0.37 -0.28 -0.55 8.42 8.04 2jvjA4 LYS 116 HA 0.07 0.19 0.76 -0.75 4.32 4.58 2jvjA4 LYS 116 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 2jvjA4 LYS 116 HB3 0.06 -0.02 0.05 -0.04 1.79 1.83 2jvjA4 LYS 116 HG2 0.11 0.03 0.01 -0.04 1.46 1.56 2jvjA4 LYS 116 HG3 0.16 0.03 0.04 -0.04 1.46 1.64 2jvjA4 LYS 116 HD2 0.14 -0.05 -0.00 -0.04 1.69 1.73 2jvjA4 LYS 116 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 2jvjA4 LYS 116 HE2 0.05 0.03 0.00 -0.04 2.99 3.04 2jvjA4 LYS 116 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 2jvjA4 LYS 117 H 0.08 0.42 -0.03 -0.55 8.42 8.33 2jvjA4 LYS 117 HA 0.03 0.04 0.39 -0.75 4.32 4.03 2jvjA4 LYS 117 HB2 0.06 0.11 0.09 -0.04 1.87 2.09 2jvjA4 LYS 117 HB3 0.09 -0.07 0.07 -0.04 1.79 1.83 2jvjA4 LYS 117 HG2 0.03 -0.10 -0.06 -0.04 1.46 1.29 2jvjA4 LYS 117 HG3 0.03 0.02 -0.11 -0.04 1.46 1.36 2jvjA4 LYS 117 HD2 0.01 0.07 0.04 -0.04 1.69 1.76 2jvjA4 LYS 117 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2jvjA4 LYS 117 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2jvjA4 LYS 117 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2jvjA4 TYR 118 H 0.15 0.62 -0.02 -0.55 8.29 8.50 2jvjA4 TYR 118 HA -0.01 0.03 0.41 -0.75 4.56 4.24 2jvjA4 TYR 118 HB2 0.00 -0.13 0.07 -0.04 3.06 2.96 2jvjA4 TYR 118 HB3 -0.02 0.18 0.09 -0.04 2.98 3.19 2jvjA4 TYR 118 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.03 2jvjA4 TYR 118 HE2 -0.03 -0.04 -0.01 -0.04 6.85 6.73 2jvjA4 LEU 119 H 0.03 0.16 -0.45 -0.55 8.37 7.55 2jvjA4 LEU 119 HA -0.24 0.09 0.80 -0.75 4.35 4.25 2jvjA4 LEU 119 HB2 0.00 0.42 0.25 -0.04 1.64 2.28 2jvjA4 LEU 119 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 2jvjA4 LEU 119 HG -0.10 -0.02 -0.02 -0.04 1.64 1.46 2jvjA4 LEU 119 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 2jvjA4 LEU 119 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2jvjA4 PRO 120 HA -0.04 0.19 0.64 -0.51 4.44 4.73 2jvjA4 PRO 120 HB2 -0.06 -0.21 0.23 -0.04 2.28 2.20 2jvjA4 PRO 120 HB3 -0.06 0.06 0.06 -0.04 2.02 2.05 2jvjA4 PRO 120 HG2 -0.11 0.32 0.28 -0.04 2.03 2.48 2jvjA4 PRO 120 HG3 -0.13 0.08 0.07 -0.04 2.03 2.01 2jvjA4 PRO 120 HD2 -0.15 0.01 0.12 -0.04 3.68 3.62 2jvjA4 PRO 120 HD3 -0.28 0.54 0.38 -0.04 3.65 4.26 2jvjA4 LEU 121 H -0.06 0.10 0.24 -0.55 8.37 8.10 2jvjA4 LEU 121 HA -0.03 0.11 0.44 -0.75 4.35 4.11 2jvjA4 LEU 121 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.64 2jvjA4 LEU 121 HB3 -0.02 0.27 -0.00 -0.04 1.64 1.84 2jvjA4 LEU 121 HG -0.03 -0.14 -0.09 -0.04 1.64 1.33 2jvjA4 LEU 121 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2jvjA4 LEU 121 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2jvjA4 LYS 122 H -0.05 0.10 0.25 -0.55 8.42 8.16 2jvjA4 LYS 122 HA -0.04 0.24 0.51 -0.75 4.32 4.28 2jvjA4 LYS 122 HB2 -0.02 0.01 0.22 -0.04 1.87 2.04 2jvjA4 LYS 122 HB3 -0.02 0.11 -0.10 -0.04 1.79 1.74 2jvjA4 LYS 122 HG2 -0.02 -0.50 0.03 -0.04 1.46 0.93 2jvjA4 LYS 122 HG3 -0.01 0.11 0.02 -0.04 1.46 1.53 2jvjA4 LYS 122 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 2jvjA4 LYS 122 HD3 -0.03 -0.02 -0.26 -0.04 1.68 1.32 2jvjA4 LYS 122 HE2 -0.01 0.06 -0.08 -0.04 2.99 2.91 2jvjA4 LYS 122 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2jvjA4 SER 123 H -0.03 0.19 0.16 -0.55 8.46 8.23 2jvjA4 SER 123 HA -0.07 0.27 0.91 -0.75 4.49 4.84 2jvjA4 SER 123 HB2 -0.03 0.02 0.11 -0.04 3.95 4.00 2jvjA4 SER 123 HB3 -0.05 0.01 0.21 -0.04 3.93 4.06 2jvjA4 ASN 124 H -0.02 0.09 -0.22 -0.55 8.53 7.83 2jvjA4 ASN 124 HA 0.00 0.15 0.47 -0.75 4.76 4.63 2jvjA4 ASN 124 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.97 2jvjA4 ASN 124 HB3 0.01 0.05 0.19 -0.04 2.79 3.00 2jvjA4 ASN 124 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 2jvjA4 ASN 124 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 2jvjA4 LEU 125 H -0.02 0.50 -0.30 -0.55 8.37 8.02 2jvjA4 LEU 125 HA 0.02 0.09 0.46 -0.75 4.35 4.17 2jvjA4 LEU 125 HB2 -0.03 -0.07 -0.14 -0.04 1.64 1.36 2jvjA4 LEU 125 HB3 -0.02 0.07 -0.14 -0.04 1.64 1.51 2jvjA4 LEU 125 HG -0.01 0.15 -0.19 -0.04 1.64 1.55 2jvjA4 LEU 125 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2jvjA4 LEU 125 HD23 -0.01 -0.02 0.11 -0.04 0.89 0.93 2jvjA4 GLU 126 H -0.05 0.13 0.02 -0.55 8.60 8.15 2jvjA4 GLU 126 HA -0.13 0.05 0.43 -0.75 4.29 3.88 2jvjA4 GLU 126 HB2 -0.05 0.09 0.24 -0.04 2.09 2.33 2jvjA4 GLU 126 HB3 -0.45 -0.01 0.09 -0.04 1.99 1.58 2jvjA4 GLU 126 HG2 -0.07 0.02 0.09 -0.04 2.34 2.34 2jvjA4 GLU 126 HG3 -0.02 -0.05 -0.13 -0.04 2.34 2.09 2jvjA4 HIS 127 H 0.04 0.52 0.47 -0.55 8.41 8.90 2jvjA4 HIS 127 HA 0.05 0.13 0.67 -0.75 4.63 4.74 2jvjA4 HIS 127 HB2 0.08 0.02 0.05 -0.04 3.26 3.37 2jvjA4 HIS 127 HB3 -0.01 -0.02 -0.02 -0.04 3.20 3.10 2jvjA4 HIS 127 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 2jvjA4 HIS 127 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 2jvjA4 HIS 128 H 0.01 0.15 0.07 -0.55 8.41 8.10 2jvjA4 HIS 128 HA -0.17 0.22 0.98 -0.75 4.63 4.90 2jvjA4 HIS 128 HB2 -0.05 0.02 0.00 -0.04 3.26 3.20 2jvjA4 HIS 128 HB3 -0.03 0.06 -0.03 -0.04 3.20 3.15 2jvjA4 HIS 128 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.92 2jvjA4 HIS 128 HE1 0.04 -0.00 0.03 -0.04 7.75 7.78 2jvjA4 HIS 129 H -0.55 0.28 0.01 -0.55 8.41 7.61 2jvjA4 HIS 129 HA -0.07 0.11 0.76 -0.75 4.63 4.68 2jvjA4 HIS 129 HB2 -0.12 -0.02 -0.05 -0.04 3.26 3.04 2jvjA4 HIS 129 HB3 -0.06 0.01 -0.03 -0.04 3.20 3.07 2jvjA4 HIS 129 HD2 0.03 -0.04 0.03 -0.04 6.97 6.95 2jvjA4 HIS 129 HE1 0.05 0.04 0.05 -0.04 7.75 7.85 2jvjA4 HIS 130 H 0.06 0.22 0.11 -0.55 8.41 8.25 2jvjA4 HIS 130 HA 0.06 0.15 0.78 -0.75 4.63 4.86 2jvjA4 HIS 130 HB2 0.06 0.08 -0.29 -0.04 3.26 3.07 2jvjA4 HIS 130 HB3 0.06 -0.02 0.03 -0.04 3.20 3.22 2jvjA4 HIS 130 HD2 0.06 0.05 -0.00 -0.04 6.97 7.02 2jvjA4 HIS 130 HE1 -0.04 -0.02 -0.10 -0.04 7.75 7.54 2jvjA4 HIS 131 H -0.09 0.21 0.04 -0.55 8.41 8.02 2jvjA4 HIS 131 HA -0.05 0.10 0.77 -0.75 4.63 4.70 2jvjA4 HIS 131 HB2 -0.06 0.01 0.18 -0.04 3.26 3.35 2jvjA4 HIS 131 HB3 -0.05 0.04 0.05 -0.04 3.20 3.20 2jvjA4 HIS 131 HD2 -0.02 0.02 0.00 -0.04 6.97 6.93 2jvjA4 HIS 131 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.64 2jvjA4 HIS 132 H 0.03 0.26 0.06 -0.55 8.41 8.21 2jvjA4 HIS 132 HA -0.03 0.08 0.11 -0.75 4.63 4.04 2jvjA4 HIS 132 HB2 -0.27 0.23 -0.07 -0.04 3.26 3.11 2jvjA4 HIS 132 HB3 0.02 -0.01 -0.11 -0.04 3.20 3.06 2jvjA4 HIS 132 HD2 -0.00 0.04 0.05 -0.04 6.97 7.02 2jvjA4 HIS 132 HE1 0.05 -0.01 0.00 -0.04 7.75 7.75