============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 13 0.840 -3.824 -1.510 16.360 -99.200 -91.000 PHE 23 1.000 5.358 -1.017 2.405 -99.200 -91.000 TYR 28 0.840 8.532 3.298 -1.114 -99.200 -91.000 PHE 31 1.000 1.526 10.370 6.809 -99.200 -91.000 TYR 84 0.840 -3.927 -17.828 -2.526 -99.200 -91.000 PHE 102 1.000 1.954 -8.471 -1.477 -99.200 -91.000 PHE 106 1.000 2.311 -10.000 5.956 -99.200 -91.000 TYR 118 0.840 3.570 -3.936 -9.036 -99.200 -91.000 HIS 127 0.900 24.587 -0.495 -8.450 -99.200 -91.000 HIS 128 0.900 18.911 -6.803 -12.786 -99.200 -91.000 HIS 129 0.900 25.687 -2.458 -15.880 -99.200 -91.000 HIS 130 0.900 23.084 -9.391 -11.558 -99.200 -91.000 HIS 131 0.900 28.885 -13.578 -17.972 -99.200 -91.000 HIS 132 0.900 22.696 -9.481 -19.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jviA4 MET 1 HA 0.01 -0.03 0.18 -0.75 4.52 3.92 2jviA4 MET 1 HB2 0.01 -0.00 0.04 -0.04 2.15 2.16 2jviA4 MET 1 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 2jviA4 MET 1 HG2 0.00 -0.01 -0.14 -0.04 2.63 2.45 2jviA4 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 2jviA4 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.03 2jviA4 MET 2 H 0.02 0.13 -0.02 -0.55 8.47 8.05 2jviA4 MET 2 HA 0.00 0.09 0.52 -0.75 4.52 4.38 2jviA4 MET 2 HB2 0.02 -0.10 -0.09 -0.04 2.15 1.94 2jviA4 MET 2 HB3 0.01 -0.13 0.12 -0.04 2.03 1.98 2jviA4 MET 2 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 2jviA4 MET 2 HG3 0.01 0.33 0.01 -0.04 2.56 2.86 2jviA4 MET 2 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.06 2jviA4 ASN 3 H 0.00 0.09 0.09 -0.55 8.53 8.17 2jviA4 ASN 3 HA -0.02 0.11 0.51 -0.75 4.76 4.61 2jviA4 ASN 3 HB2 -0.01 -0.01 0.17 -0.04 2.88 3.00 2jviA4 ASN 3 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 2jviA4 ASN 3 HD21 -0.06 0.02 -0.19 -0.04 7.03 6.75 2jviA4 ASN 3 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 2jviA4 GLU 4 H -0.01 0.20 -0.00 -0.55 8.60 8.25 2jviA4 GLU 4 HA 0.03 0.14 0.01 -0.75 4.29 3.72 2jviA4 GLU 4 HB2 -0.33 0.02 -0.01 -0.04 2.09 1.72 2jviA4 GLU 4 HB3 -0.23 0.30 0.05 -0.04 1.99 2.06 2jviA4 GLU 4 HG2 -0.17 -0.21 -0.39 -0.04 2.34 1.53 2jviA4 GLU 4 HG3 -0.89 -0.06 -0.28 -0.04 2.34 1.07 2jviA4 LYS 5 H 0.18 0.29 0.11 -0.55 8.42 8.44 2jviA4 LYS 5 HA 0.17 0.04 0.63 -0.75 4.32 4.41 2jviA4 LYS 5 HB2 0.06 0.04 -0.44 -0.04 1.87 1.49 2jviA4 LYS 5 HB3 0.07 -0.25 0.03 -0.04 1.79 1.59 2jviA4 LYS 5 HG2 0.05 -0.04 -0.41 -0.04 1.46 1.02 2jviA4 LYS 5 HG3 0.14 0.32 0.22 -0.04 1.46 2.10 2jviA4 LYS 5 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2jviA4 LYS 5 HD3 0.09 -0.03 0.19 -0.04 1.68 1.89 2jviA4 LYS 5 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 2jviA4 LYS 5 HE3 0.04 -0.17 -0.13 -0.04 2.99 2.68 2jviA4 ILE 6 H 0.19 0.89 0.07 -0.55 8.25 8.84 2jviA4 ILE 6 HA 0.05 0.38 1.14 -0.75 4.18 4.99 2jviA4 ILE 6 HB 0.17 -0.06 -0.23 -0.04 1.89 1.73 2jviA4 ILE 6 HG12 -0.24 0.07 0.04 -0.04 1.49 1.32 2jviA4 ILE 6 HG13 -0.03 0.08 -0.41 -0.04 1.21 0.81 2jviA4 ILE 6 HG23 0.19 -0.06 -0.20 -0.04 0.93 0.82 2jviA4 ILE 6 HD13 -0.82 -0.01 -0.12 -0.04 0.88 -0.12 2jviA4 LEU 7 H 0.04 0.61 0.37 -0.55 8.37 8.85 2jviA4 LEU 7 HA 0.13 0.29 0.98 -0.75 4.35 5.00 2jviA4 LEU 7 HB2 0.05 0.08 -0.22 -0.04 1.64 1.52 2jviA4 LEU 7 HB3 0.04 -0.14 0.10 -0.04 1.64 1.60 2jviA4 LEU 7 HG 0.09 0.07 -0.02 -0.04 1.64 1.74 2jviA4 LEU 7 HD13 0.02 0.06 -0.10 -0.04 0.93 0.87 2jviA4 LEU 7 HD23 0.05 -0.03 -0.25 -0.04 0.89 0.62 2jviA4 ILE 8 H 0.10 0.71 0.19 -0.55 8.25 8.70 2jviA4 ILE 8 HA 0.06 0.13 1.05 -0.75 4.18 4.66 2jviA4 ILE 8 HB 0.05 -0.06 0.18 -0.04 1.89 2.02 2jviA4 ILE 8 HG12 0.13 -0.00 -0.16 -0.04 1.49 1.42 2jviA4 ILE 8 HG13 0.15 -0.06 -0.37 -0.04 1.21 0.89 2jviA4 ILE 8 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 2jviA4 ILE 8 HD13 0.07 0.06 -0.26 -0.04 0.88 0.70 2jviA4 VAL 9 H 0.03 0.80 0.17 -0.55 8.24 8.68 2jviA4 VAL 9 HA 0.03 0.32 0.67 -0.75 4.13 4.40 2jviA4 VAL 9 HB 0.01 -0.17 0.27 -0.04 2.12 2.19 2jviA4 VAL 9 HG13 0.02 -0.03 -0.35 -0.04 0.97 0.57 2jviA4 VAL 9 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 2jviA4 ASP 10 H 0.03 0.67 0.12 -0.55 8.40 8.67 2jviA4 ASP 10 HA 0.00 0.04 0.99 -0.75 4.63 4.91 2jviA4 ASP 10 HB2 0.01 0.03 -0.12 -0.04 2.71 2.59 2jviA4 ASP 10 HB3 -0.01 -0.00 -0.18 -0.04 2.70 2.46 2jviA4 ASP 11 H 0.01 0.07 0.21 -0.55 8.40 8.14 2jviA4 ASP 11 HA 0.07 0.18 0.82 -0.75 4.63 4.95 2jviA4 ASP 11 HB2 0.03 0.09 0.29 -0.04 2.71 3.07 2jviA4 ASP 11 HB3 0.01 -0.11 0.17 -0.04 2.70 2.72 2jviA4 GLN 12 H -0.03 0.04 0.05 -0.55 8.47 7.98 2jviA4 GLN 12 HA -0.28 0.18 0.72 -0.75 4.36 4.22 2jviA4 GLN 12 HB2 -0.07 -0.10 0.25 -0.04 2.15 2.19 2jviA4 GLN 12 HB3 -0.12 0.08 0.16 -0.04 2.02 2.10 2jviA4 GLN 12 HG2 -0.04 0.08 0.08 -0.04 2.40 2.49 2jviA4 GLN 12 HG3 -0.05 0.08 0.09 -0.04 2.39 2.47 2jviA4 GLN 12 HE21 -0.03 0.07 0.05 -0.04 6.97 7.02 2jviA4 GLN 12 HE22 -0.02 -0.01 0.09 -0.04 7.69 7.70 2jviA4 TYR 13 H -0.26 0.71 0.05 -0.55 8.29 8.25 2jviA4 TYR 13 HA -0.01 0.09 0.28 -0.75 4.56 4.17 2jviA4 TYR 13 HB2 -0.01 0.00 0.06 -0.04 3.06 3.07 2jviA4 TYR 13 HB3 -0.00 0.12 0.09 -0.04 2.98 3.15 2jviA4 TYR 13 HD2 -0.00 0.08 -0.04 -0.04 7.15 7.15 2jviA4 TYR 13 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 2jviA4 GLY 14 H -0.41 0.06 -0.53 -0.55 8.43 7.01 2jviA4 GLY 14 HA2 0.02 0.15 0.51 -0.51 4.01 4.17 2jviA4 GLY 14 HA3 -0.09 0.08 0.26 -0.51 4.01 3.76 2jviA4 ILE 15 H -0.05 0.22 -0.05 -0.55 8.25 7.82 2jviA4 ILE 15 HA 0.00 0.06 0.33 -0.75 4.18 3.82 2jviA4 ILE 15 HB -0.08 0.02 -0.11 -0.04 1.89 1.67 2jviA4 ILE 15 HG12 -0.05 0.30 0.20 -0.04 1.49 1.89 2jviA4 ILE 15 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.11 2jviA4 ILE 15 HG23 -0.18 0.00 0.04 -0.04 0.93 0.75 2jviA4 ILE 15 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 2jviA4 ARG 16 H -0.00 0.12 -1.03 -0.55 8.46 6.99 2jviA4 ARG 16 HA -0.01 0.03 0.14 -0.75 4.34 3.74 2jviA4 ARG 16 HB2 0.05 0.00 -0.03 -0.04 1.90 1.87 2jviA4 ARG 16 HB3 0.06 0.10 0.03 -0.04 1.80 1.95 2jviA4 ARG 16 HG2 0.03 -0.08 0.06 -0.04 1.67 1.64 2jviA4 ARG 16 HG3 0.03 -0.13 -0.05 -0.04 1.67 1.48 2jviA4 ARG 16 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.11 2jviA4 ARG 16 HD3 0.05 0.05 0.11 -0.04 3.22 3.39 2jviA4 ILE 17 H 0.03 0.71 0.09 -0.55 8.25 8.52 2jviA4 ILE 17 HA -0.03 0.06 0.65 -0.75 4.18 4.10 2jviA4 ILE 17 HB -0.01 0.00 0.09 -0.04 1.89 1.93 2jviA4 ILE 17 HG12 0.06 0.28 0.27 -0.04 1.49 2.06 2jviA4 ILE 17 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 2jviA4 ILE 17 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 2jviA4 ILE 17 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 2jviA4 LEU 18 H -0.03 0.45 -0.23 -0.55 8.37 8.02 2jviA4 LEU 18 HA -0.06 0.07 0.49 -0.75 4.35 4.09 2jviA4 LEU 18 HB2 -0.01 0.01 0.05 -0.04 1.64 1.66 2jviA4 LEU 18 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2jviA4 LEU 18 HG -0.07 0.02 -0.23 -0.04 1.64 1.32 2jviA4 LEU 18 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2jviA4 LEU 18 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.01 2jviA4 LEU 19 H -0.14 0.69 -0.02 -0.55 8.37 8.36 2jviA4 LEU 19 HA -0.69 -0.02 0.34 -0.75 4.35 3.22 2jviA4 LEU 19 HB2 -0.12 0.30 0.21 -0.04 1.64 1.99 2jviA4 LEU 19 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.42 2jviA4 LEU 19 HG 0.16 -0.02 -0.02 -0.04 1.64 1.72 2jviA4 LEU 19 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.66 2jviA4 LEU 19 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 2jviA4 ASN 20 H -0.13 0.49 -0.40 -0.55 8.53 7.94 2jviA4 ASN 20 HA -0.02 -0.05 0.29 -0.75 4.76 4.22 2jviA4 ASN 20 HB2 -0.05 0.21 0.18 -0.04 2.88 3.18 2jviA4 ASN 20 HB3 -0.07 -0.01 0.27 -0.04 2.79 2.94 2jviA4 ASN 20 HD21 -0.08 0.01 -0.11 -0.04 7.03 6.81 2jviA4 ASN 20 HD22 -0.14 0.07 -0.04 -0.04 7.74 7.59 2jviA4 GLU 21 H -0.10 0.64 0.00 -0.55 8.60 8.59 2jviA4 GLU 21 HA -0.05 0.02 0.32 -0.75 4.29 3.82 2jviA4 GLU 21 HB2 -0.08 0.09 0.16 -0.04 2.09 2.23 2jviA4 GLU 21 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 2jviA4 GLU 21 HG2 -0.06 0.14 0.18 -0.04 2.34 2.56 2jviA4 GLU 21 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.26 2jviA4 VAL 22 H -0.25 0.55 -0.36 -0.55 8.24 7.63 2jviA4 VAL 22 HA -0.10 0.02 0.32 -0.75 4.13 3.61 2jviA4 VAL 22 HB -0.67 0.04 0.13 -0.04 2.12 1.57 2jviA4 VAL 22 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.61 2jviA4 VAL 22 HG23 -0.15 0.04 -0.05 -0.04 0.95 0.76 2jviA4 PHE 23 H -0.61 0.66 0.02 -0.55 8.34 7.86 2jviA4 PHE 23 HA 0.01 0.05 0.57 -0.75 4.62 4.50 2jviA4 PHE 23 HB2 -0.05 0.05 0.01 -0.04 3.15 3.12 2jviA4 PHE 23 HB3 -0.50 -0.04 0.02 -0.04 3.06 2.50 2jviA4 PHE 23 HD2 -0.12 -0.03 -0.09 -0.04 7.28 7.00 2jviA4 PHE 23 HE2 -0.11 -0.12 -0.33 -0.04 7.38 6.79 2jviA4 PHE 23 HZ -0.14 -0.09 -0.13 -0.04 7.32 6.92 2jviA4 ASN 24 H 0.08 0.70 0.01 -0.55 8.53 8.77 2jviA4 ASN 24 HA 0.18 0.52 0.43 -0.75 4.76 5.14 2jviA4 ASN 24 HB2 0.02 0.14 0.04 -0.04 2.88 3.04 2jviA4 ASN 24 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 2jviA4 ASN 24 HD21 -0.00 -0.15 0.17 -0.04 7.03 7.01 2jviA4 ASN 24 HD22 -0.05 -0.01 0.12 -0.04 7.74 7.76 2jviA4 LYS 25 H 0.05 0.51 -0.40 -0.55 8.42 8.03 2jviA4 LYS 25 HA 0.03 -0.01 0.24 -0.75 4.32 3.83 2jviA4 LYS 25 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2jviA4 LYS 25 HB3 0.04 0.18 0.15 -0.04 1.79 2.12 2jviA4 LYS 25 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.40 2jviA4 LYS 25 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2jviA4 LYS 25 HD2 0.06 0.08 -0.38 -0.04 1.69 1.41 2jviA4 LYS 25 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.53 2jviA4 LYS 25 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.87 2jviA4 LYS 25 HE3 0.02 0.20 0.10 -0.04 2.99 3.27 2jviA4 GLU 26 H 0.17 0.27 -0.23 -0.55 8.60 8.27 2jviA4 GLU 26 HA 0.09 0.03 0.46 -0.75 4.29 4.12 2jviA4 GLU 26 HB2 0.45 -0.01 0.10 -0.04 2.09 2.59 2jviA4 GLU 26 HB3 0.21 -0.13 0.15 -0.04 1.99 2.18 2jviA4 GLU 26 HG2 0.21 0.18 0.28 -0.04 2.34 2.97 2jviA4 GLU 26 HG3 0.42 -0.11 0.19 -0.04 2.34 2.79 2jviA4 GLY 27 H 0.13 0.27 -0.48 -0.55 8.43 7.81 2jviA4 GLY 27 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 2jviA4 GLY 27 HA3 -0.08 0.00 0.48 -0.51 4.01 3.90 2jviA4 TYR 28 H 0.26 0.29 0.11 -0.55 8.29 8.40 2jviA4 TYR 28 HA 0.06 0.01 -0.12 -0.75 4.56 3.75 2jviA4 TYR 28 HB2 0.17 -0.03 -0.65 -0.04 3.06 2.51 2jviA4 TYR 28 HB3 0.12 -0.09 -0.35 -0.04 2.98 2.62 2jviA4 TYR 28 HD2 0.07 0.09 -0.05 -0.04 7.15 7.21 2jviA4 TYR 28 HE2 0.02 0.15 -0.02 -0.04 6.85 6.95 2jviA4 GLN 29 H 0.15 0.28 -0.10 -0.55 8.47 8.26 2jviA4 GLN 29 HA 0.16 0.19 0.85 -0.75 4.36 4.80 2jviA4 GLN 29 HB2 0.14 0.02 0.39 -0.04 2.15 2.66 2jviA4 GLN 29 HB3 0.23 -0.01 0.17 -0.04 2.02 2.38 2jviA4 GLN 29 HG2 0.11 -0.02 0.08 -0.04 2.40 2.52 2jviA4 GLN 29 HG3 0.07 0.09 0.07 -0.04 2.39 2.58 2jviA4 GLN 29 HE21 0.01 0.07 0.14 -0.04 6.97 7.15 2jviA4 GLN 29 HE22 0.01 -0.17 0.12 -0.04 7.69 7.61 2jviA4 THR 30 H 0.14 0.46 -0.05 -0.55 8.28 8.28 2jviA4 THR 30 HA 0.21 0.18 0.72 -0.75 4.39 4.74 2jviA4 THR 30 HB 0.18 -0.10 -0.14 -0.04 4.32 4.22 2jviA4 THR 30 HG23 0.29 0.06 -0.17 -0.04 1.22 1.36 2jviA4 PHE 31 H 0.24 0.55 0.25 -0.55 8.34 8.83 2jviA4 PHE 31 HA 0.04 0.15 0.96 -0.75 4.62 5.02 2jviA4 PHE 31 HB2 0.03 0.09 0.10 -0.04 3.15 3.34 2jviA4 PHE 31 HB3 0.02 -0.03 -0.05 -0.04 3.06 2.96 2jviA4 PHE 31 HD2 0.03 -0.00 -0.29 -0.04 7.28 6.98 2jviA4 PHE 31 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2jviA4 PHE 31 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 2jviA4 GLN 32 H 0.01 0.23 0.13 -0.55 8.47 8.29 2jviA4 GLN 32 HA 0.06 0.07 0.59 -0.75 4.36 4.33 2jviA4 GLN 32 HB2 0.03 -0.00 -0.04 -0.04 2.15 2.10 2jviA4 GLN 32 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 2jviA4 GLN 32 HG2 -0.08 0.01 0.16 -0.04 2.40 2.45 2jviA4 GLN 32 HG3 0.01 0.01 0.14 -0.04 2.39 2.51 2jviA4 GLN 32 HE21 -0.03 0.01 0.01 -0.04 6.97 6.91 2jviA4 GLN 32 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 2jviA4 ALA 33 H 0.06 0.85 0.39 -0.55 8.40 9.16 2jviA4 ALA 33 HA 0.06 0.13 0.83 -0.75 4.34 4.61 2jviA4 ALA 33 HB3 0.05 0.01 -0.21 -0.04 1.41 1.22 2jviA4 ALA 34 H 0.04 0.16 0.14 -0.55 8.40 8.20 2jviA4 ALA 34 HA 0.05 0.40 0.56 -0.75 4.34 4.60 2jviA4 ALA 34 HB3 0.06 0.00 0.10 -0.04 1.41 1.54 2jviA4 ASN 35 H 0.03 0.07 -0.04 -0.55 8.53 8.04 2jviA4 ASN 35 HA 0.02 0.22 0.58 -0.75 4.76 4.82 2jviA4 ASN 35 HB2 0.02 -0.11 0.05 -0.04 2.88 2.80 2jviA4 ASN 35 HB3 0.02 0.34 -0.16 -0.04 2.79 2.94 2jviA4 ASN 35 HD21 0.02 0.11 -0.01 -0.04 7.03 7.11 2jviA4 ASN 35 HD22 0.03 0.07 -0.28 -0.04 7.74 7.52 2jviA4 GLY 36 H 0.01 0.25 0.07 -0.55 8.43 8.21 2jviA4 GLY 36 HA2 0.01 0.14 0.22 -0.51 4.01 3.88 2jviA4 GLY 36 HA3 0.01 0.13 0.24 -0.51 4.01 3.88 2jviA4 LEU 37 H 0.01 0.04 -0.32 -0.55 8.37 7.56 2jviA4 LEU 37 HA 0.00 0.23 0.57 -0.75 4.35 4.39 2jviA4 LEU 37 HB2 0.01 -0.10 0.04 -0.04 1.64 1.55 2jviA4 LEU 37 HB3 0.01 0.12 -0.08 -0.04 1.64 1.64 2jviA4 LEU 37 HG 0.01 0.09 -0.02 -0.04 1.64 1.68 2jviA4 LEU 37 HD13 0.00 0.03 -0.07 -0.04 0.93 0.85 2jviA4 LEU 37 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2jviA4 GLN 38 H 0.02 -0.03 -0.20 -0.55 8.47 7.71 2jviA4 GLN 38 HA 0.02 0.18 0.46 -0.75 4.36 4.27 2jviA4 GLN 38 HB2 0.02 0.08 0.12 -0.04 2.15 2.33 2jviA4 GLN 38 HB3 0.03 -0.13 0.19 -0.04 2.02 2.06 2jviA4 GLN 38 HG2 0.04 -0.26 0.14 -0.04 2.40 2.28 2jviA4 GLN 38 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 2jviA4 GLN 38 HE21 0.06 0.27 0.29 -0.04 6.97 7.54 2jviA4 GLN 38 HE22 0.04 0.04 0.07 -0.04 7.69 7.80 2jviA4 ALA 39 H 0.02 0.30 -0.36 -0.55 8.40 7.81 2jviA4 ALA 39 HA 0.03 0.06 0.20 -0.75 4.34 3.87 2jviA4 ALA 39 HB3 0.02 0.04 -0.08 -0.04 1.41 1.34 2jviA4 LEU 40 H 0.01 0.42 -0.30 -0.55 8.37 7.95 2jviA4 LEU 40 HA -0.00 0.07 0.39 -0.75 4.35 4.05 2jviA4 LEU 40 HB2 0.00 0.07 0.27 -0.04 1.64 1.94 2jviA4 LEU 40 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 2jviA4 LEU 40 HG -0.00 -0.04 -0.01 -0.04 1.64 1.54 2jviA4 LEU 40 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.83 2jviA4 LEU 40 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 2jviA4 ASP 41 H 0.00 0.58 -0.28 -0.55 8.40 8.16 2jviA4 ASP 41 HA -0.02 0.05 0.36 -0.75 4.63 4.28 2jviA4 ASP 41 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.72 2jviA4 ASP 41 HB3 0.01 0.13 0.19 -0.04 2.70 2.98 2jviA4 ILE 42 H 0.00 0.44 -0.26 -0.55 8.25 7.88 2jviA4 ILE 42 HA -0.07 0.03 0.36 -0.75 4.18 3.74 2jviA4 ILE 42 HB 0.02 0.09 0.04 -0.04 1.89 2.00 2jviA4 ILE 42 HG12 0.04 0.31 -0.06 -0.04 1.49 1.73 2jviA4 ILE 42 HG13 0.08 -0.11 -0.29 -0.04 1.21 0.85 2jviA4 ILE 42 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.89 2jviA4 ILE 42 HD13 0.10 -0.04 -0.16 -0.04 0.88 0.73 2jviA4 VAL 43 H -0.01 0.64 -0.11 -0.55 8.24 8.21 2jviA4 VAL 43 HA -0.02 -0.01 0.52 -0.75 4.13 3.86 2jviA4 VAL 43 HB -0.01 0.10 0.10 -0.04 2.12 2.27 2jviA4 VAL 43 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 2jviA4 VAL 43 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 2jviA4 THR 44 H -0.03 0.48 -0.26 -0.55 8.28 7.92 2jviA4 THR 44 HA -0.03 0.07 0.32 -0.75 4.39 4.00 2jviA4 THR 44 HB -0.02 0.18 0.13 -0.04 4.32 4.56 2jviA4 THR 44 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 2jviA4 LYS 45 H -0.08 0.20 -0.50 -0.55 8.42 7.50 2jviA4 LYS 45 HA -0.09 0.07 0.59 -0.75 4.32 4.14 2jviA4 LYS 45 HB2 -0.14 -0.09 0.04 -0.04 1.87 1.64 2jviA4 LYS 45 HB3 -0.10 0.22 0.11 -0.04 1.79 1.97 2jviA4 LYS 45 HG2 -0.30 0.13 0.19 -0.04 1.46 1.44 2jviA4 LYS 45 HG3 -0.49 -0.04 -0.14 -0.04 1.46 0.75 2jviA4 LYS 45 HD2 -0.11 -0.03 -0.16 -0.04 1.69 1.36 2jviA4 LYS 45 HD3 -0.36 -0.07 -0.01 -0.04 1.68 1.20 2jviA4 LYS 45 HE2 -0.20 -0.02 -0.04 -0.04 2.99 2.69 2jviA4 LYS 45 HE3 -0.12 0.04 -0.05 -0.04 2.99 2.82 2jviA4 GLU 46 H -0.15 0.62 0.13 -0.55 8.60 8.66 2jviA4 GLU 46 HA -0.13 0.14 0.78 -0.75 4.29 4.33 2jviA4 GLU 46 HB2 -0.15 0.02 0.05 -0.04 2.09 1.98 2jviA4 GLU 46 HB3 -0.07 -0.01 -0.09 -0.04 1.99 1.78 2jviA4 GLU 46 HG2 -0.83 -0.08 -0.11 -0.04 2.34 1.28 2jviA4 GLU 46 HG3 -0.68 -0.03 -0.08 -0.04 2.34 1.51 2jviA4 ARG 47 H -0.06 0.08 0.15 -0.55 8.46 8.08 2jviA4 ARG 47 HA -0.02 0.00 0.45 -0.75 4.34 4.02 2jviA4 ARG 47 HB2 -0.02 0.15 0.39 -0.04 1.90 2.38 2jviA4 ARG 47 HB3 -0.01 -0.07 0.14 -0.04 1.80 1.82 2jviA4 ARG 47 HG2 -0.02 0.07 -0.01 -0.04 1.67 1.67 2jviA4 ARG 47 HG3 -0.03 -0.02 -0.46 -0.04 1.67 1.11 2jviA4 ARG 47 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2jviA4 ARG 47 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2jviA4 PRO 48 HA 0.05 0.00 0.22 -0.51 4.44 4.20 2jviA4 PRO 48 HB2 0.03 -0.01 -0.42 -0.04 2.28 1.84 2jviA4 PRO 48 HB3 0.07 -0.09 -0.63 -0.04 2.02 1.32 2jviA4 PRO 48 HG2 0.05 -0.08 -0.29 -0.04 2.03 1.67 2jviA4 PRO 48 HG3 0.06 0.14 -0.22 -0.04 2.03 1.97 2jviA4 PRO 48 HD2 0.00 0.05 0.02 -0.04 3.68 3.71 2jviA4 PRO 48 HD3 -0.02 0.05 0.07 -0.04 3.65 3.70 2jviA4 ASP 49 H 0.05 0.32 0.16 -0.55 8.40 8.37 2jviA4 ASP 49 HA 0.01 0.24 0.83 -0.75 4.63 4.96 2jviA4 ASP 49 HB2 0.05 -0.05 0.13 -0.04 2.71 2.80 2jviA4 ASP 49 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 2jviA4 LEU 50 H 0.01 0.36 0.22 -0.55 8.37 8.42 2jviA4 LEU 50 HA -0.06 0.20 0.74 -0.75 4.35 4.49 2jviA4 LEU 50 HB2 -0.12 -0.02 0.19 -0.04 1.64 1.65 2jviA4 LEU 50 HB3 -0.16 -0.12 -0.07 -0.04 1.64 1.25 2jviA4 LEU 50 HG -0.05 0.10 -0.17 -0.04 1.64 1.47 2jviA4 LEU 50 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 2jviA4 LEU 50 HD23 -0.13 -0.03 0.01 -0.04 0.89 0.69 2jviA4 VAL 51 H -0.04 0.79 0.23 -0.55 8.24 8.67 2jviA4 VAL 51 HA 0.00 0.18 1.14 -0.75 4.13 4.70 2jviA4 VAL 51 HB -0.01 0.07 0.17 -0.04 2.12 2.30 2jviA4 VAL 51 HG13 0.01 -0.06 -0.29 -0.04 0.97 0.59 2jviA4 VAL 51 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 2jviA4 LEU 52 H 0.01 0.65 0.30 -0.55 8.37 8.79 2jviA4 LEU 52 HA -0.01 -0.02 0.65 -0.75 4.35 4.21 2jviA4 LEU 52 HB2 0.04 -0.14 0.27 -0.04 1.64 1.78 2jviA4 LEU 52 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 2jviA4 LEU 52 HG -0.05 -0.03 -0.10 -0.04 1.64 1.42 2jviA4 LEU 52 HD13 0.07 0.05 -0.08 -0.04 0.93 0.92 2jviA4 LEU 52 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2jviA4 LEU 53 H -0.01 0.20 -0.07 -0.55 8.37 7.93 2jviA4 LEU 53 HA 0.00 0.09 0.54 -0.75 4.35 4.23 2jviA4 LEU 53 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 2jviA4 LEU 53 HB3 -0.01 -0.19 0.16 -0.04 1.64 1.56 2jviA4 LEU 53 HG -0.01 0.13 0.06 -0.04 1.64 1.78 2jviA4 LEU 53 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 2jviA4 LEU 53 HD23 -0.00 0.03 -0.22 -0.04 0.89 0.66 2jviA4 ASP 54 H 0.00 0.60 0.30 -0.55 8.40 8.75 2jviA4 ASP 54 HA -0.01 -0.09 0.71 -0.75 4.63 4.49 2jviA4 ASP 54 HB2 -0.01 0.04 0.20 -0.04 2.71 2.89 2jviA4 ASP 54 HB3 0.00 0.16 0.47 -0.04 2.70 3.29 2jviA4 MET 55 H -0.00 0.54 0.53 -0.55 8.47 9.00 2jviA4 MET 55 HA -0.00 0.11 0.79 -0.75 4.52 4.67 2jviA4 MET 55 HB2 -0.01 0.12 0.06 -0.04 2.15 2.28 2jviA4 MET 55 HB3 -0.01 -0.05 0.22 -0.04 2.03 2.15 2jviA4 MET 55 HG2 -0.01 -0.30 0.10 -0.04 2.63 2.38 2jviA4 MET 55 HG3 -0.02 0.11 0.07 -0.04 2.56 2.68 2jviA4 MET 55 HE3 -0.01 -0.04 0.02 -0.04 2.10 2.02 2jviA4 LYS 56 H 0.00 0.00 -0.18 -0.55 8.42 7.69 2jviA4 LYS 56 HA 0.01 0.05 0.53 -0.75 4.32 4.16 2jviA4 LYS 56 HB2 0.00 -0.13 0.16 -0.04 1.87 1.86 2jviA4 LYS 56 HB3 0.01 0.07 0.00 -0.04 1.79 1.83 2jviA4 LYS 56 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2jviA4 LYS 56 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 2jviA4 LYS 56 HD2 0.02 -0.09 -0.10 -0.04 1.69 1.48 2jviA4 LYS 56 HD3 0.03 0.01 -0.26 -0.04 1.68 1.43 2jviA4 LYS 56 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2jviA4 LYS 56 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2jviA4 ILE 57 H 0.00 0.01 0.01 -0.55 8.25 7.72 2jviA4 ILE 57 HA 0.01 0.16 0.47 -0.75 4.18 4.06 2jviA4 ILE 57 HB 0.01 0.13 -0.47 -0.04 1.89 1.51 2jviA4 ILE 57 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 2jviA4 ILE 57 HG13 0.01 0.04 0.08 -0.04 1.21 1.30 2jviA4 ILE 57 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 2jviA4 ILE 57 HD13 0.01 0.00 -0.03 -0.04 0.88 0.82 2jviA4 PRO 58 HA 0.02 0.01 0.48 -0.51 4.44 4.44 2jviA4 PRO 58 HB2 0.01 -0.03 0.09 -0.04 2.28 2.30 2jviA4 PRO 58 HB3 0.02 0.45 0.05 -0.04 2.02 2.50 2jviA4 PRO 58 HG2 0.00 0.22 0.23 -0.04 2.03 2.45 2jviA4 PRO 58 HG3 0.01 -0.79 0.33 -0.04 2.03 1.54 2jviA4 PRO 58 HD2 0.00 -0.38 0.23 -0.04 3.68 3.49 2jviA4 PRO 58 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2jviA4 GLY 59 H 0.01 0.02 -0.32 -0.55 8.43 7.59 2jviA4 GLY 59 HA2 0.01 0.24 0.69 -0.51 4.01 4.44 2jviA4 GLY 59 HA3 0.01 -0.18 0.33 -0.51 4.01 3.66 2jviA4 MET 60 H 0.01 0.15 0.13 -0.55 8.47 8.21 2jviA4 MET 60 HA 0.00 0.25 0.77 -0.75 4.52 4.79 2jviA4 MET 60 HB2 0.00 0.03 -0.29 -0.04 2.15 1.85 2jviA4 MET 60 HB3 0.00 -0.04 -0.11 -0.04 2.03 1.85 2jviA4 MET 60 HG2 -0.00 -0.10 0.11 -0.04 2.63 2.60 2jviA4 MET 60 HG3 0.00 0.10 0.10 -0.04 2.56 2.72 2jviA4 MET 60 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.07 2jviA4 ASP 61 H -0.00 0.19 0.14 -0.55 8.40 8.18 2jviA4 ASP 61 HA -0.00 0.15 0.57 -0.75 4.63 4.59 2jviA4 ASP 61 HB2 -0.01 0.00 0.20 -0.04 2.71 2.86 2jviA4 ASP 61 HB3 -0.01 -0.13 0.06 -0.04 2.70 2.59 2jviA4 GLY 62 H -0.01 0.22 0.17 -0.55 8.43 8.26 2jviA4 GLY 62 HA2 -0.01 0.09 0.22 -0.51 4.01 3.80 2jviA4 GLY 62 HA3 -0.01 0.14 0.25 -0.51 4.01 3.88 2jviA4 ILE 63 H -0.01 -0.05 -0.71 -0.55 8.25 6.93 2jviA4 ILE 63 HA -0.02 0.24 0.53 -0.75 4.18 4.18 2jviA4 ILE 63 HB -0.01 -0.06 0.00 -0.04 1.89 1.78 2jviA4 ILE 63 HG12 -0.03 0.05 -0.04 -0.04 1.49 1.44 2jviA4 ILE 63 HG13 -0.02 -0.20 -0.04 -0.04 1.21 0.91 2jviA4 ILE 63 HG23 -0.02 0.05 -0.13 -0.04 0.93 0.79 2jviA4 ILE 63 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.76 2jviA4 GLU 64 H -0.01 0.07 -0.07 -0.55 8.60 8.04 2jviA4 GLU 64 HA -0.01 0.15 0.42 -0.75 4.29 4.10 2jviA4 GLU 64 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 2jviA4 GLU 64 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2jviA4 GLU 64 HG2 -0.01 -0.12 0.07 -0.04 2.34 2.24 2jviA4 GLU 64 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2jviA4 ILE 65 H -0.01 0.37 -0.30 -0.55 8.25 7.77 2jviA4 ILE 65 HA -0.00 0.10 0.45 -0.75 4.18 3.97 2jviA4 ILE 65 HB -0.00 0.04 -0.09 -0.04 1.89 1.79 2jviA4 ILE 65 HG12 0.00 -0.04 -0.10 -0.04 1.49 1.31 2jviA4 ILE 65 HG13 -0.00 0.14 -0.15 -0.04 1.21 1.16 2jviA4 ILE 65 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2jviA4 ILE 65 HD13 0.00 -0.04 -0.21 -0.04 0.88 0.59 2jviA4 LEU 66 H -0.01 0.16 -0.55 -0.55 8.37 7.42 2jviA4 LEU 66 HA -0.02 0.05 0.28 -0.75 4.35 3.91 2jviA4 LEU 66 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 2jviA4 LEU 66 HB3 -0.02 -0.03 0.30 -0.04 1.64 1.84 2jviA4 LEU 66 HG -0.03 0.11 -0.26 -0.04 1.64 1.42 2jviA4 LEU 66 HD13 -0.03 -0.08 -0.24 -0.04 0.93 0.54 2jviA4 LEU 66 HD23 -0.02 0.03 -0.38 -0.04 0.89 0.48 2jviA4 LYS 67 H -0.01 0.50 -0.29 -0.55 8.42 8.06 2jviA4 LYS 67 HA -0.01 0.17 0.29 -0.75 4.32 4.01 2jviA4 LYS 67 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 2jviA4 LYS 67 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 2jviA4 LYS 67 HG2 -0.01 0.18 0.26 -0.04 1.46 1.85 2jviA4 LYS 67 HG3 -0.01 0.06 0.06 -0.04 1.46 1.52 2jviA4 LYS 67 HD2 -0.01 -0.13 -0.00 -0.04 1.69 1.51 2jviA4 LYS 67 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2jviA4 LYS 67 HE2 -0.01 0.08 -0.06 -0.04 2.99 2.96 2jviA4 LYS 67 HE3 -0.01 -0.00 -0.30 -0.04 2.99 2.64 2jviA4 ARG 68 H -0.01 0.42 -0.19 -0.55 8.46 8.13 2jviA4 ARG 68 HA -0.01 0.07 0.59 -0.75 4.34 4.24 2jviA4 ARG 68 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 2jviA4 ARG 68 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2jviA4 ARG 68 HG2 -0.01 0.21 0.31 -0.04 1.67 2.15 2jviA4 ARG 68 HG3 -0.00 0.06 0.06 -0.04 1.67 1.75 2jviA4 ARG 68 HD2 -0.00 -0.19 -0.12 -0.04 3.22 2.86 2jviA4 ARG 68 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2jviA4 MET 69 H -0.01 0.49 -0.36 -0.55 8.47 8.05 2jviA4 MET 69 HA -0.01 0.05 0.57 -0.75 4.52 4.38 2jviA4 MET 69 HB2 -0.01 0.06 -0.00 -0.04 2.15 2.16 2jviA4 MET 69 HB3 -0.01 -0.12 -0.03 -0.04 2.03 1.83 2jviA4 MET 69 HG2 -0.01 0.45 0.06 -0.04 2.63 3.09 2jviA4 MET 69 HG3 -0.01 0.38 -0.01 -0.04 2.56 2.88 2jviA4 MET 69 HE3 0.00 -0.05 -0.21 -0.04 2.10 1.80 2jviA4 LYS 70 H -0.01 0.25 -0.35 -0.55 8.42 7.75 2jviA4 LYS 70 HA -0.01 0.27 0.23 -0.75 4.32 4.06 2jviA4 LYS 70 HB2 -0.01 -0.07 0.20 -0.04 1.87 1.95 2jviA4 LYS 70 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.64 2jviA4 LYS 70 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 2jviA4 LYS 70 HG3 -0.01 -0.01 0.13 -0.04 1.46 1.53 2jviA4 LYS 70 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 2jviA4 LYS 70 HD3 -0.02 0.04 -0.25 -0.04 1.68 1.41 2jviA4 LYS 70 HE2 -0.02 -0.01 -0.15 -0.04 2.99 2.76 2jviA4 LYS 70 HE3 -0.02 0.20 0.13 -0.04 2.99 3.26 2jviA4 VAL 71 H -0.01 0.46 -0.25 -0.55 8.24 7.89 2jviA4 VAL 71 HA -0.01 0.02 0.34 -0.75 4.13 3.73 2jviA4 VAL 71 HB -0.01 0.12 0.15 -0.04 2.12 2.34 2jviA4 VAL 71 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2jviA4 VAL 71 HG23 -0.01 0.09 0.04 -0.04 0.95 1.04 2jviA4 ILE 72 H -0.01 0.32 -0.28 -0.55 8.25 7.73 2jviA4 ILE 72 HA -0.01 0.09 0.69 -0.75 4.18 4.20 2jviA4 ILE 72 HB -0.01 0.00 0.02 -0.04 1.89 1.86 2jviA4 ILE 72 HG12 -0.01 0.07 0.23 -0.04 1.49 1.75 2jviA4 ILE 72 HG13 -0.01 0.16 -0.04 -0.04 1.21 1.28 2jviA4 ILE 72 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2jviA4 ILE 72 HD13 -0.01 -0.05 -0.04 -0.04 0.88 0.74 2jviA4 ASP 73 H -0.01 0.25 -0.57 -0.55 8.40 7.53 2jviA4 ASP 73 HA -0.01 0.05 0.64 -0.75 4.63 4.56 2jviA4 ASP 73 HB2 -0.01 -0.01 -0.03 -0.04 2.71 2.62 2jviA4 ASP 73 HB3 -0.01 -0.13 0.17 -0.04 2.70 2.70 2jviA4 GLU 74 H -0.01 0.22 0.10 -0.55 8.60 8.37 2jviA4 GLU 74 HA -0.01 0.08 0.65 -0.75 4.29 4.25 2jviA4 GLU 74 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.09 2jviA4 GLU 74 HB3 -0.01 0.01 0.17 -0.04 1.99 2.13 2jviA4 GLU 74 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.25 2jviA4 GLU 74 HG3 -0.01 0.27 0.04 -0.04 2.34 2.60 2jviA4 ASN 75 H -0.00 -0.06 -0.70 -0.55 8.53 7.22 2jviA4 ASN 75 HA -0.00 0.07 0.57 -0.75 4.76 4.65 2jviA4 ASN 75 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2jviA4 ASN 75 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 2jviA4 ASN 75 HD21 0.00 0.02 -0.21 -0.04 7.03 6.80 2jviA4 ASN 75 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.46 2jviA4 ILE 76 H -0.01 0.36 -0.25 -0.55 8.25 7.80 2jviA4 ILE 76 HA -0.01 0.08 0.43 -0.75 4.18 3.92 2jviA4 ILE 76 HB -0.01 0.09 0.19 -0.04 1.89 2.13 2jviA4 ILE 76 HG12 -0.01 -0.06 -0.09 -0.04 1.49 1.28 2jviA4 ILE 76 HG13 -0.00 0.42 0.01 -0.04 1.21 1.59 2jviA4 ILE 76 HG23 -0.01 -0.07 -0.36 -0.04 0.93 0.45 2jviA4 ILE 76 HD13 -0.00 -0.09 -0.08 -0.04 0.88 0.67 2jviA4 ARG 77 H -0.02 0.58 0.39 -0.55 8.46 8.86 2jviA4 ARG 77 HA -0.04 0.36 0.92 -0.75 4.34 4.82 2jviA4 ARG 77 HB2 -0.08 -0.14 0.18 -0.04 1.90 1.82 2jviA4 ARG 77 HB3 -0.04 0.15 -0.07 -0.04 1.80 1.81 2jviA4 ARG 77 HG2 -0.04 0.50 0.23 -0.04 1.67 2.31 2jviA4 ARG 77 HG3 -0.10 -0.27 -0.13 -0.04 1.67 1.13 2jviA4 ARG 77 HD2 -0.02 -0.14 -0.13 -0.04 3.22 2.89 2jviA4 ARG 77 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2jviA4 VAL 78 H -0.08 0.44 0.51 -0.55 8.24 8.56 2jviA4 VAL 78 HA -0.05 0.20 1.16 -0.75 4.13 4.69 2jviA4 VAL 78 HB -0.04 -0.22 0.09 -0.04 2.12 1.91 2jviA4 VAL 78 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 2jviA4 VAL 78 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 2jviA4 ILE 79 H -0.05 0.56 -0.05 -0.55 8.25 8.16 2jviA4 ILE 79 HA -0.10 0.17 1.13 -0.75 4.18 4.62 2jviA4 ILE 79 HB -0.01 -0.10 0.11 -0.04 1.89 1.85 2jviA4 ILE 79 HG12 -0.16 0.03 -0.06 -0.04 1.49 1.26 2jviA4 ILE 79 HG13 -0.13 -0.02 -0.31 -0.04 1.21 0.71 2jviA4 ILE 79 HG23 0.20 -0.01 -0.06 -0.04 0.93 1.02 2jviA4 ILE 79 HD13 -0.12 0.02 -0.11 -0.04 0.88 0.62 2jviA4 ILE 80 H -0.07 0.23 -0.09 -0.55 8.25 7.77 2jviA4 ILE 80 HA -0.02 0.15 0.48 -0.75 4.18 4.04 2jviA4 ILE 80 HB -0.03 -0.00 0.14 -0.04 1.89 1.96 2jviA4 ILE 80 HG12 -0.05 -0.08 -0.21 -0.04 1.49 1.11 2jviA4 ILE 80 HG13 -0.05 -0.07 -0.07 -0.04 1.21 0.99 2jviA4 ILE 80 HG23 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2jviA4 ILE 80 HD13 -0.09 0.10 -0.07 -0.04 0.88 0.78 2jviA4 MET 81 H -0.00 0.40 0.22 -0.55 8.47 8.53 2jviA4 MET 81 HA 0.04 0.38 0.94 -0.75 4.52 5.12 2jviA4 MET 81 HB2 -0.01 -0.29 0.25 -0.04 2.15 2.06 2jviA4 MET 81 HB3 -0.01 0.10 0.01 -0.04 2.03 2.09 2jviA4 MET 81 HG2 0.02 0.16 -0.24 -0.04 2.63 2.53 2jviA4 MET 81 HG3 -0.01 -0.04 -0.19 -0.04 2.56 2.27 2jviA4 MET 81 HE3 -0.23 0.01 -0.17 -0.04 2.10 1.67 2jviA4 THR 82 H 0.03 0.84 0.28 -0.55 8.28 8.88 2jviA4 THR 82 HA 0.01 0.18 0.88 -0.75 4.39 4.71 2jviA4 THR 82 HB -0.01 0.07 -0.20 -0.04 4.32 4.13 2jviA4 THR 82 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 2jviA4 ALA 83 H 0.03 0.23 0.10 -0.55 8.40 8.21 2jviA4 ALA 83 HA 0.08 0.10 0.60 -0.75 4.34 4.37 2jviA4 ALA 83 HB3 0.05 0.04 0.17 -0.04 1.41 1.63 2jviA4 TYR 84 H 0.13 0.78 -0.26 -0.55 8.29 8.40 2jviA4 TYR 84 HA 0.03 0.06 0.20 -0.75 4.56 4.10 2jviA4 TYR 84 HB2 0.03 -0.08 -0.07 -0.04 3.06 2.91 2jviA4 TYR 84 HB3 0.02 0.26 0.04 -0.04 2.98 3.26 2jviA4 TYR 84 HD2 0.03 0.01 0.04 -0.04 7.15 7.18 2jviA4 TYR 84 HE2 0.02 0.01 0.04 -0.04 6.85 6.87 2jviA4 GLY 85 H 0.02 -0.18 -0.99 -0.55 8.43 6.73 2jviA4 GLY 85 HA2 -0.06 -0.11 0.25 -0.51 4.01 3.58 2jviA4 GLY 85 HA3 -0.17 0.28 0.73 -0.51 4.01 4.34 2jviA4 GLU 86 H -0.01 0.04 0.04 -0.55 8.60 8.12 2jviA4 GLU 86 HA 0.01 0.21 0.49 -0.75 4.29 4.25 2jviA4 GLU 86 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 2jviA4 GLU 86 HB3 0.01 0.07 0.19 -0.04 1.99 2.22 2jviA4 GLU 86 HG2 0.03 0.13 0.05 -0.04 2.34 2.50 2jviA4 GLU 86 HG3 0.01 -0.23 0.09 -0.04 2.34 2.17 2jviA4 LEU 87 H -0.04 -0.12 -1.01 -0.55 8.37 6.65 2jviA4 LEU 87 HA -0.04 0.01 0.17 -0.75 4.35 3.73 2jviA4 LEU 87 HB2 -0.01 0.22 -0.27 -0.04 1.64 1.54 2jviA4 LEU 87 HB3 -0.02 -0.21 0.18 -0.04 1.64 1.55 2jviA4 LEU 87 HG -0.04 0.21 -0.10 -0.04 1.64 1.68 2jviA4 LEU 87 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2jviA4 LEU 87 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.79 2jviA4 ASP 88 H -0.02 0.24 0.13 -0.55 8.40 8.20 2jviA4 ASP 88 HA -0.02 0.13 0.40 -0.75 4.63 4.40 2jviA4 ASP 88 HB2 -0.01 0.09 0.04 -0.04 2.71 2.79 2jviA4 ASP 88 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 2jviA4 MET 89 H -0.01 0.33 0.32 -0.55 8.47 8.56 2jviA4 MET 89 HA -0.02 0.12 0.45 -0.75 4.52 4.33 2jviA4 MET 89 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 2jviA4 MET 89 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.96 2jviA4 MET 89 HG2 -0.01 0.04 0.04 -0.04 2.63 2.66 2jviA4 MET 89 HG3 -0.01 0.02 0.09 -0.04 2.56 2.62 2jviA4 MET 89 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.04 2jviA4 ILE 90 H -0.03 0.67 -0.56 -0.55 8.25 7.79 2jviA4 ILE 90 HA -0.04 0.06 0.43 -0.75 4.18 3.88 2jviA4 ILE 90 HB -0.05 -0.08 -0.09 -0.04 1.89 1.62 2jviA4 ILE 90 HG12 -0.03 0.20 -0.08 -0.04 1.49 1.55 2jviA4 ILE 90 HG13 -0.03 -0.34 0.03 -0.04 1.21 0.83 2jviA4 ILE 90 HG23 -0.08 0.03 -0.15 -0.04 0.93 0.68 2jviA4 ILE 90 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.80 2jviA4 GLN 91 H -0.04 0.07 -0.55 -0.55 8.47 7.41 2jviA4 GLN 91 HA -0.05 0.12 0.41 -0.75 4.36 4.09 2jviA4 GLN 91 HB2 -0.03 0.17 0.05 -0.04 2.15 2.30 2jviA4 GLN 91 HB3 -0.03 0.08 0.03 -0.04 2.02 2.06 2jviA4 GLN 91 HG2 -0.05 0.08 0.00 -0.04 2.40 2.40 2jviA4 GLN 91 HG3 -0.04 -0.28 0.01 -0.04 2.39 2.04 2jviA4 GLN 91 HE21 -0.02 0.09 0.05 -0.04 6.97 7.05 2jviA4 GLN 91 HE22 -0.02 0.05 0.04 -0.04 7.69 7.72 2jviA4 GLU 92 H -0.03 0.27 -0.40 -0.55 8.60 7.89 2jviA4 GLU 92 HA -0.02 0.12 0.33 -0.75 4.29 3.96 2jviA4 GLU 92 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 2jviA4 GLU 92 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.03 2jviA4 GLU 92 HG2 -0.02 0.00 -0.21 -0.04 2.34 2.07 2jviA4 GLU 92 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.33 2jviA4 SER 93 H -0.04 0.39 -0.34 -0.55 8.46 7.93 2jviA4 SER 93 HA -0.03 0.02 0.38 -0.75 4.49 4.11 2jviA4 SER 93 HB2 -0.04 0.03 0.11 -0.04 3.95 4.02 2jviA4 SER 93 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 2jviA4 LYS 94 H -0.06 0.31 -0.11 -0.55 8.42 8.01 2jviA4 LYS 94 HA -0.07 -0.01 0.55 -0.75 4.32 4.03 2jviA4 LYS 94 HB2 -0.07 0.19 -0.03 -0.04 1.87 1.92 2jviA4 LYS 94 HB3 -0.09 -0.15 -0.15 -0.04 1.79 1.36 2jviA4 LYS 94 HG2 -0.07 0.08 0.11 -0.04 1.46 1.54 2jviA4 LYS 94 HG3 -0.05 0.20 0.05 -0.04 1.46 1.62 2jviA4 LYS 94 HD2 -0.05 0.08 -0.03 -0.04 1.69 1.64 2jviA4 LYS 94 HD3 -0.09 -0.08 -0.05 -0.04 1.68 1.43 2jviA4 LYS 94 HE2 -0.07 -0.14 -0.04 -0.04 2.99 2.71 2jviA4 LYS 94 HE3 -0.05 0.06 0.06 -0.04 2.99 3.02 2jviA4 GLU 95 H -0.04 0.29 -0.43 -0.55 8.60 7.87 2jviA4 GLU 95 HA -0.02 0.07 0.35 -0.75 4.29 3.93 2jviA4 GLU 95 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2jviA4 GLU 95 HB3 -0.03 0.20 0.13 -0.04 1.99 2.25 2jviA4 GLU 95 HG2 -0.02 0.11 0.17 -0.04 2.34 2.56 2jviA4 GLU 95 HG3 -0.02 0.05 -0.38 -0.04 2.34 1.95 2jviA4 LEU 96 H -0.03 0.31 -0.45 -0.55 8.37 7.66 2jviA4 LEU 96 HA -0.02 0.08 0.59 -0.75 4.35 4.24 2jviA4 LEU 96 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 2jviA4 LEU 96 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 2jviA4 LEU 96 HG -0.02 0.14 0.01 -0.04 1.64 1.73 2jviA4 LEU 96 HD13 -0.02 -0.06 -0.06 -0.04 0.93 0.75 2jviA4 LEU 96 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2jviA4 GLY 97 H -0.04 0.10 -0.19 -0.55 8.43 7.76 2jviA4 GLY 97 HA2 -0.03 0.08 0.24 -0.51 4.01 3.79 2jviA4 GLY 97 HA3 -0.03 0.23 0.85 -0.51 4.01 4.55 2jviA4 ALA 98 H -0.06 0.16 0.32 -0.55 8.40 8.28 2jviA4 ALA 98 HA -0.10 0.03 1.17 -0.75 4.34 4.69 2jviA4 ALA 98 HB3 -0.08 -0.08 -0.18 -0.04 1.41 1.03 2jviA4 LEU 99 H -0.20 0.60 0.36 -0.55 8.37 8.58 2jviA4 LEU 99 HA -0.29 0.21 0.61 -0.75 4.35 4.13 2jviA4 LEU 99 HB2 -0.56 -0.14 0.09 -0.04 1.64 0.99 2jviA4 LEU 99 HB3 -1.55 0.05 0.01 -0.04 1.64 0.11 2jviA4 LEU 99 HG -0.25 -0.05 0.01 -0.04 1.64 1.31 2jviA4 LEU 99 HD13 -0.34 -0.00 -0.10 -0.04 0.93 0.45 2jviA4 LEU 99 HD23 -0.19 0.05 -0.12 -0.04 0.89 0.60 2jviA4 THR 100 H -0.25 0.14 0.25 -0.55 8.28 7.87 2jviA4 THR 100 HA -0.26 0.23 0.86 -0.75 4.39 4.46 2jviA4 THR 100 HB -0.85 -0.02 -0.13 -0.04 4.32 3.28 2jviA4 THR 100 HG23 -0.24 0.03 -0.27 -0.04 1.22 0.70 2jviA4 ALA 101 H -0.31 0.24 0.04 -0.55 8.40 7.82 2jviA4 ALA 101 HA -0.13 0.52 0.99 -0.75 4.34 4.96 2jviA4 ALA 101 HB3 -0.13 -0.03 0.01 -0.04 1.41 1.22 2jviA4 PHE 102 H 0.01 0.45 0.03 -0.55 8.34 8.28 2jviA4 PHE 102 HA 0.02 0.17 0.72 -0.75 4.62 4.78 2jviA4 PHE 102 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.05 2jviA4 PHE 102 HB3 -0.05 0.06 -0.02 -0.04 3.06 3.01 2jviA4 PHE 102 HD2 0.02 0.04 -0.05 -0.04 7.28 7.24 2jviA4 PHE 102 HE2 0.03 0.04 -0.09 -0.04 7.38 7.31 2jviA4 PHE 102 HZ 0.06 0.15 -0.15 -0.04 7.32 7.34 2jviA4 ALA 103 H 0.33 0.21 0.11 -0.55 8.40 8.51 2jviA4 ALA 103 HA 0.13 0.31 1.00 -0.75 4.34 5.03 2jviA4 ALA 103 HB3 0.22 -0.03 0.14 -0.04 1.41 1.70 2jviA4 LYS 104 H 0.15 0.11 0.15 -0.55 8.42 8.27 2jviA4 LYS 104 HA 0.27 0.02 0.40 -0.75 4.32 4.26 2jviA4 LYS 104 HB2 0.09 -0.04 0.12 -0.04 1.87 2.00 2jviA4 LYS 104 HB3 0.09 0.05 0.12 -0.04 1.79 2.01 2jviA4 LYS 104 HG2 0.05 0.03 -0.23 -0.04 1.46 1.27 2jviA4 LYS 104 HG3 0.10 -0.03 0.04 -0.04 1.46 1.52 2jviA4 LYS 104 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2jviA4 LYS 104 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2jviA4 LYS 104 HE2 0.04 -0.03 0.01 -0.04 2.99 2.98 2jviA4 LYS 104 HE3 0.05 -0.04 0.02 -0.04 2.99 2.98 2jviA4 PRO 105 HA -0.01 0.11 0.66 -0.51 4.44 4.69 2jviA4 PRO 105 HB2 0.06 0.04 0.08 -0.04 2.28 2.41 2jviA4 PRO 105 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2jviA4 PRO 105 HG2 0.14 0.02 0.10 -0.04 2.03 2.24 2jviA4 PRO 105 HG3 0.01 0.08 0.06 -0.04 2.03 2.15 2jviA4 PRO 105 HD2 0.16 -0.12 0.04 -0.04 3.68 3.72 2jviA4 PRO 105 HD3 0.07 0.13 0.08 -0.04 3.65 3.89 2jviA4 PHE 106 H -0.25 0.40 0.18 -0.55 8.34 8.12 2jviA4 PHE 106 HA 0.05 0.14 0.76 -0.75 4.62 4.81 2jviA4 PHE 106 HB2 -0.20 -0.16 0.04 -0.04 3.15 2.80 2jviA4 PHE 106 HB3 0.02 0.22 -0.14 -0.04 3.06 3.12 2jviA4 PHE 106 HD2 -0.06 -0.02 -0.04 -0.04 7.28 7.12 2jviA4 PHE 106 HE2 -0.05 -0.02 0.03 -0.04 7.38 7.30 2jviA4 PHE 106 HZ -0.05 -0.04 0.01 -0.04 7.32 7.20 2jviA4 ASP 107 H 0.09 0.21 0.10 -0.55 8.40 8.25 2jviA4 ASP 107 HA -0.08 0.23 0.40 -0.75 4.63 4.43 2jviA4 ASP 107 HB2 0.03 0.13 0.09 -0.04 2.71 2.92 2jviA4 ASP 107 HB3 0.04 -0.12 0.11 -0.04 2.70 2.70 2jviA4 ILE 108 H 0.25 0.07 -0.81 -0.55 8.25 7.21 2jviA4 ILE 108 HA 0.25 0.03 0.29 -0.75 4.18 3.99 2jviA4 ILE 108 HB 0.23 -0.00 0.04 -0.04 1.89 2.12 2jviA4 ILE 108 HG12 -0.00 -0.06 -0.43 -0.04 1.49 0.96 2jviA4 ILE 108 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.13 2jviA4 ILE 108 HG23 -0.13 0.10 -0.24 -0.04 0.93 0.62 2jviA4 ILE 108 HD13 -0.02 0.02 0.12 -0.04 0.88 0.96 2jviA4 ASP 109 H 0.01 1.01 -0.17 -0.55 8.40 8.71 2jviA4 ASP 109 HA 0.04 0.11 0.44 -0.75 4.63 4.47 2jviA4 ASP 109 HB2 0.01 0.12 0.15 -0.04 2.71 2.95 2jviA4 ASP 109 HB3 0.03 0.02 -0.06 -0.04 2.70 2.65 2jviA4 GLU 110 H 0.03 0.04 -0.42 -0.55 8.60 7.71 2jviA4 GLU 110 HA 0.08 0.20 0.47 -0.75 4.29 4.29 2jviA4 GLU 110 HB2 0.15 0.14 0.03 -0.04 2.09 2.37 2jviA4 GLU 110 HB3 0.08 0.03 0.05 -0.04 1.99 2.11 2jviA4 GLU 110 HG2 0.01 -0.29 -0.03 -0.04 2.34 1.99 2jviA4 GLU 110 HG3 -0.09 0.12 -0.41 -0.04 2.34 1.92 2jviA4 ILE 111 H -0.06 0.09 -0.71 -0.55 8.25 7.03 2jviA4 ILE 111 HA -0.21 0.14 0.53 -0.75 4.18 3.89 2jviA4 ILE 111 HB -0.06 0.23 0.11 -0.04 1.89 2.13 2jviA4 ILE 111 HG12 -2.24 0.06 -0.09 -0.04 1.49 -0.83 2jviA4 ILE 111 HG13 -0.43 -0.23 -0.06 -0.04 1.21 0.45 2jviA4 ILE 111 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2jviA4 ILE 111 HD13 -0.58 0.02 -0.03 -0.04 0.88 0.26 2jviA4 ARG 112 H 0.15 0.44 -0.00 -0.55 8.46 8.49 2jviA4 ARG 112 HA 0.30 0.08 0.56 -0.75 4.34 4.53 2jviA4 ARG 112 HB2 0.26 0.07 -0.02 -0.04 1.90 2.17 2jviA4 ARG 112 HB3 0.19 -0.02 0.01 -0.04 1.80 1.94 2jviA4 ARG 112 HG2 0.07 0.00 0.01 -0.04 1.67 1.71 2jviA4 ARG 112 HG3 0.09 0.05 0.22 -0.04 1.67 1.99 2jviA4 ARG 112 HD2 0.10 0.04 -0.61 -0.04 3.22 2.70 2jviA4 ARG 112 HD3 0.12 0.03 -0.14 -0.04 3.22 3.18 2jviA4 ASP 113 H 0.09 0.51 -0.27 -0.55 8.40 8.18 2jviA4 ASP 113 HA 0.07 0.08 0.33 -0.75 4.63 4.36 2jviA4 ASP 113 HB2 0.07 0.04 0.07 -0.04 2.71 2.84 2jviA4 ASP 113 HB3 0.08 -0.05 0.09 -0.04 2.70 2.78 2jviA4 ALA 114 H 0.11 0.15 -0.68 -0.55 8.40 7.44 2jviA4 ALA 114 HA 0.21 0.07 0.40 -0.75 4.34 4.26 2jviA4 ALA 114 HB3 0.32 0.06 0.09 -0.04 1.41 1.83 2jviA4 VAL 115 H -0.07 0.41 -0.29 -0.55 8.24 7.73 2jviA4 VAL 115 HA -0.08 0.03 0.31 -0.75 4.13 3.63 2jviA4 VAL 115 HB -0.57 0.04 0.02 -0.04 2.12 1.56 2jviA4 VAL 115 HG13 -0.88 0.05 0.01 -0.04 0.97 0.11 2jviA4 VAL 115 HG23 -0.67 0.03 0.05 -0.04 0.95 0.32 2jviA4 LYS 116 H 0.02 0.41 -0.32 -0.55 8.42 7.97 2jviA4 LYS 116 HA 0.19 0.06 0.26 -0.75 4.32 4.07 2jviA4 LYS 116 HB2 0.10 0.02 -0.05 -0.04 1.87 1.89 2jviA4 LYS 116 HB3 0.22 -0.11 -0.01 -0.04 1.79 1.85 2jviA4 LYS 116 HG2 0.11 -0.05 -0.06 -0.04 1.46 1.42 2jviA4 LYS 116 HG3 0.07 0.09 0.12 -0.04 1.46 1.70 2jviA4 LYS 116 HD2 0.06 -0.07 -0.07 -0.04 1.69 1.57 2jviA4 LYS 116 HD3 0.06 -0.11 -0.03 -0.04 1.68 1.56 2jviA4 LYS 116 HE2 0.04 0.35 -0.13 -0.04 2.99 3.21 2jviA4 LYS 116 HE3 0.03 0.01 -0.43 -0.04 2.99 2.57 2jviA4 LYS 117 H 0.07 0.32 -0.39 -0.55 8.42 7.86 2jviA4 LYS 117 HA -0.04 0.09 0.67 -0.75 4.32 4.30 2jviA4 LYS 117 HB2 -0.14 -0.06 0.04 -0.04 1.87 1.67 2jviA4 LYS 117 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 2jviA4 LYS 117 HG2 0.10 0.06 0.31 -0.04 1.46 1.88 2jviA4 LYS 117 HG3 0.00 0.15 -0.04 -0.04 1.46 1.53 2jviA4 LYS 117 HD2 0.13 -0.07 -0.04 -0.04 1.69 1.67 2jviA4 LYS 117 HD3 -0.15 -0.00 -0.07 -0.04 1.68 1.42 2jviA4 LYS 117 HE2 0.10 -0.06 -0.29 -0.04 2.99 2.70 2jviA4 LYS 117 HE3 0.07 -0.07 -0.08 -0.04 2.99 2.87 2jviA4 TYR 118 H 0.17 0.27 -0.39 -0.55 8.29 7.79 2jviA4 TYR 118 HA -0.01 0.13 0.81 -0.75 4.56 4.73 2jviA4 TYR 118 HB2 -0.03 0.01 0.14 -0.04 3.06 3.14 2jviA4 TYR 118 HB3 -0.02 0.01 -0.03 -0.04 2.98 2.91 2jviA4 TYR 118 HD2 -0.01 0.23 -0.00 -0.04 7.15 7.32 2jviA4 TYR 118 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.70 2jviA4 LEU 119 H 0.15 0.32 0.04 -0.55 8.37 8.33 2jviA4 LEU 119 HA 0.07 0.27 0.90 -0.75 4.35 4.85 2jviA4 LEU 119 HB2 0.08 -0.04 -0.11 -0.04 1.64 1.53 2jviA4 LEU 119 HB3 0.09 -0.16 0.15 -0.04 1.64 1.67 2jviA4 LEU 119 HG 0.05 -0.01 -0.02 -0.04 1.64 1.61 2jviA4 LEU 119 HD13 0.07 0.01 -0.23 -0.04 0.93 0.74 2jviA4 LEU 119 HD23 0.04 0.04 0.03 -0.04 0.89 0.96 2jviA4 PRO 120 HA 0.24 -0.10 0.38 -0.51 4.44 4.45 2jviA4 PRO 120 HB2 0.04 -0.07 -0.22 -0.04 2.28 1.99 2jviA4 PRO 120 HB3 0.08 0.33 0.11 -0.04 2.02 2.50 2jviA4 PRO 120 HG2 0.02 0.02 -0.06 -0.04 2.03 1.97 2jviA4 PRO 120 HG3 0.02 0.07 -0.04 -0.04 2.03 2.04 2jviA4 PRO 120 HD2 0.04 0.10 0.11 -0.04 3.68 3.88 2jviA4 PRO 120 HD3 0.05 0.27 -0.40 -0.04 3.65 3.53 2jviA4 LEU 121 H -0.08 -0.06 0.04 -0.55 8.37 7.72 2jviA4 LEU 121 HA -0.11 0.44 0.91 -0.75 4.35 4.83 2jviA4 LEU 121 HB2 -0.46 0.04 0.01 -0.04 1.64 1.19 2jviA4 LEU 121 HB3 -0.46 -0.20 0.11 -0.04 1.64 1.05 2jviA4 LEU 121 HG -0.12 -0.05 -0.22 -0.04 1.64 1.22 2jviA4 LEU 121 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.74 2jviA4 LEU 121 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.59 2jviA4 LYS 122 H -0.08 -0.05 0.02 -0.55 8.42 7.75 2jviA4 LYS 122 HA -0.02 0.22 0.70 -0.75 4.32 4.47 2jviA4 LYS 122 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2jviA4 LYS 122 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 2jviA4 LYS 122 HG2 -0.05 -0.05 -0.52 -0.04 1.46 0.79 2jviA4 LYS 122 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.30 2jviA4 LYS 122 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.55 2jviA4 LYS 122 HD3 -0.02 0.22 0.21 -0.04 1.68 2.05 2jviA4 LYS 122 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 2jviA4 LYS 122 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 2jviA4 SER 123 H -0.00 0.20 0.11 -0.55 8.46 8.23 2jviA4 SER 123 HA 0.06 0.07 0.41 -0.75 4.49 4.27 2jviA4 SER 123 HB2 0.11 -0.08 -0.09 -0.04 3.95 3.86 2jviA4 SER 123 HB3 0.05 0.12 0.28 -0.04 3.93 4.34 2jviA4 ASN 124 H -0.00 0.72 0.05 -0.55 8.53 8.75 2jviA4 ASN 124 HA -0.07 -0.00 0.30 -0.75 4.76 4.24 2jviA4 ASN 124 HB2 -0.02 0.11 -0.25 -0.04 2.88 2.68 2jviA4 ASN 124 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 2jviA4 ASN 124 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.89 2jviA4 ASN 124 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2jviA4 LEU 125 H -0.03 0.07 0.06 -0.55 8.37 7.92 2jviA4 LEU 125 HA 0.01 0.25 0.88 -0.75 4.35 4.73 2jviA4 LEU 125 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 2jviA4 LEU 125 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.62 2jviA4 LEU 125 HG 0.03 -0.05 -0.22 -0.04 1.64 1.36 2jviA4 LEU 125 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 2jviA4 LEU 125 HD23 0.03 0.05 -0.16 -0.04 0.89 0.78 2jviA4 GLU 126 H -0.01 0.12 0.17 -0.55 8.60 8.34 2jviA4 GLU 126 HA 0.01 0.17 0.81 -0.75 4.29 4.53 2jviA4 GLU 126 HB2 0.13 0.07 0.09 -0.04 2.09 2.34 2jviA4 GLU 126 HB3 0.08 0.03 -0.11 -0.04 1.99 1.95 2jviA4 GLU 126 HG2 0.13 -0.01 -0.06 -0.04 2.34 2.36 2jviA4 GLU 126 HG3 0.10 -0.10 0.04 -0.04 2.34 2.33 2jviA4 HIS 127 H 0.11 0.12 0.14 -0.55 8.41 8.24 2jviA4 HIS 127 HA 0.04 0.23 0.87 -0.75 4.63 5.02 2jviA4 HIS 127 HB2 -0.09 -0.02 0.07 -0.04 3.26 3.18 2jviA4 HIS 127 HB3 -0.13 -0.04 0.04 -0.04 3.20 3.03 2jviA4 HIS 127 HD2 -0.03 -0.00 -0.03 -0.04 6.97 6.86 2jviA4 HIS 127 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2jviA4 HIS 128 H 0.17 0.19 0.01 -0.55 8.41 8.23 2jviA4 HIS 128 HA 0.42 0.21 0.78 -0.75 4.63 5.28 2jviA4 HIS 128 HB2 0.09 0.02 -0.14 -0.04 3.26 3.20 2jviA4 HIS 128 HB3 0.12 0.04 0.18 -0.04 3.20 3.50 2jviA4 HIS 128 HD2 0.02 0.02 -0.06 -0.04 6.97 6.90 2jviA4 HIS 128 HE1 -0.12 -0.03 -0.06 -0.04 7.75 7.50 2jviA4 HIS 129 H 0.14 0.05 -0.07 -0.55 8.41 7.99 2jviA4 HIS 129 HA 0.19 0.25 0.80 -0.75 4.63 5.11 2jviA4 HIS 129 HB2 0.04 -0.12 0.14 -0.04 3.26 3.29 2jviA4 HIS 129 HB3 0.07 0.10 0.04 -0.04 3.20 3.37 2jviA4 HIS 129 HD2 0.13 0.24 -0.10 -0.04 6.97 7.20 2jviA4 HIS 129 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2jviA4 HIS 130 H 0.06 -0.03 0.11 -0.55 8.41 8.00 2jviA4 HIS 130 HA 0.07 0.02 0.30 -0.75 4.63 4.26 2jviA4 HIS 130 HB2 0.00 0.24 -0.31 -0.04 3.26 3.15 2jviA4 HIS 130 HB3 0.04 -0.15 0.16 -0.04 3.20 3.21 2jviA4 HIS 130 HD2 -0.33 -0.20 -0.09 -0.04 6.97 6.30 2jviA4 HIS 130 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 2jviA4 HIS 131 H 0.30 0.16 0.12 -0.55 8.41 8.45 2jviA4 HIS 131 HA 0.03 0.18 0.97 -0.75 4.63 5.06 2jviA4 HIS 131 HB2 0.04 -0.00 -0.03 -0.04 3.26 3.23 2jviA4 HIS 131 HB3 0.06 -0.00 0.15 -0.04 3.20 3.37 2jviA4 HIS 131 HD2 0.03 0.00 -0.10 -0.04 6.97 6.85 2jviA4 HIS 131 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2jviA4 HIS 132 H -0.41 0.21 -0.01 -0.55 8.41 7.66 2jviA4 HIS 132 HA -0.12 0.16 0.36 -0.75 4.63 4.27 2jviA4 HIS 132 HB2 -0.04 -0.00 0.05 -0.04 3.26 3.23 2jviA4 HIS 132 HB3 -0.03 0.09 -0.12 -0.04 3.20 3.09 2jviA4 HIS 132 HD2 0.03 0.11 -0.28 -0.04 6.97 6.78 2jviA4 HIS 132 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.67