============================================================================= 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 -3.815 -1.278 16.601 -99.200 -91.000 PHE 23 1.000 5.291 -1.367 2.394 -99.200 -91.000 TYR 28 0.840 6.957 3.388 -1.507 -99.200 -91.000 PHE 31 1.000 1.457 10.442 6.401 -99.200 -91.000 TYR 84 0.840 -3.189 -18.310 -1.115 -99.200 -91.000 PHE 102 1.000 2.260 -8.214 -1.731 -99.200 -91.000 PHE 106 1.000 2.974 -10.328 6.049 -99.200 -91.000 TYR 118 0.840 4.144 -3.256 -9.106 -99.200 -91.000 HIS 127 0.900 25.707 1.834 -0.966 -99.200 -91.000 HIS 128 0.900 18.682 1.478 -5.601 -99.200 -91.000 HIS 129 0.900 22.542 -4.713 -1.242 -99.200 -91.000 HIS 130 0.900 22.477 -10.497 -7.774 -99.200 -91.000 HIS 131 0.900 22.876 -11.448 -0.622 -99.200 -91.000 HIS 132 0.900 15.244 -8.871 -2.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jviA1 MET 1 HA -0.01 -0.09 0.17 -0.75 4.52 3.84 2jviA1 MET 1 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 2jviA1 MET 1 HB3 -0.01 -0.05 0.07 -0.04 2.03 1.99 2jviA1 MET 1 HG2 -0.02 0.31 -0.36 -0.04 2.63 2.52 2jviA1 MET 1 HG3 -0.01 0.03 -0.00 -0.04 2.56 2.54 2jviA1 MET 1 HE3 -0.00 0.00 -0.07 -0.04 2.10 1.99 2jviA1 MET 2 H -0.01 0.07 0.08 -0.55 8.47 8.07 2jviA1 MET 2 HA -0.01 0.08 0.59 -0.75 4.52 4.43 2jviA1 MET 2 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 2jviA1 MET 2 HB3 -0.01 -0.15 0.04 -0.04 2.03 1.87 2jviA1 MET 2 HG2 0.00 0.03 0.06 -0.04 2.63 2.68 2jviA1 MET 2 HG3 -0.00 -0.00 0.06 -0.04 2.56 2.57 2jviA1 MET 2 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2jviA1 ASN 3 H -0.01 0.13 0.15 -0.55 8.53 8.25 2jviA1 ASN 3 HA -0.02 0.17 0.37 -0.75 4.76 4.52 2jviA1 ASN 3 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 2jviA1 ASN 3 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 2jviA1 ASN 3 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2jviA1 ASN 3 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2jviA1 GLU 4 H -0.05 -0.07 -0.51 -0.55 8.60 7.42 2jviA1 GLU 4 HA -0.18 -0.04 0.24 -0.75 4.29 3.56 2jviA1 GLU 4 HB2 -0.33 0.05 -0.29 -0.04 2.09 1.48 2jviA1 GLU 4 HB3 -0.23 0.33 -0.40 -0.04 1.99 1.65 2jviA1 GLU 4 HG2 -0.72 -0.06 -0.44 -0.04 2.34 1.07 2jviA1 GLU 4 HG3 -2.51 -0.00 -0.20 -0.04 2.34 -0.41 2jviA1 LYS 5 H 0.14 0.16 0.14 -0.55 8.42 8.30 2jviA1 LYS 5 HA 0.24 0.12 0.92 -0.75 4.32 4.85 2jviA1 LYS 5 HB2 0.07 0.06 -0.23 -0.04 1.87 1.73 2jviA1 LYS 5 HB3 0.09 -0.18 0.01 -0.04 1.79 1.66 2jviA1 LYS 5 HG2 0.04 -0.10 -0.34 -0.04 1.46 1.02 2jviA1 LYS 5 HG3 0.16 0.38 0.20 -0.04 1.46 2.16 2jviA1 LYS 5 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.53 2jviA1 LYS 5 HD3 0.10 -0.01 0.00 -0.04 1.68 1.73 2jviA1 LYS 5 HE2 0.02 -0.11 -0.16 -0.04 2.99 2.70 2jviA1 LYS 5 HE3 -0.03 0.31 -0.32 -0.04 2.99 2.91 2jviA1 ILE 6 H 0.24 0.91 0.03 -0.55 8.25 8.87 2jviA1 ILE 6 HA 0.03 0.29 1.02 -0.75 4.18 4.76 2jviA1 ILE 6 HB 0.08 -0.02 -0.28 -0.04 1.89 1.64 2jviA1 ILE 6 HG12 -0.40 0.08 0.03 -0.04 1.49 1.16 2jviA1 ILE 6 HG13 -0.50 0.08 -0.31 -0.04 1.21 0.43 2jviA1 ILE 6 HG23 0.08 -0.07 -0.25 -0.04 0.93 0.66 2jviA1 ILE 6 HD13 -1.26 -0.01 -0.14 -0.04 0.88 -0.58 2jviA1 LEU 7 H 0.01 0.67 0.38 -0.55 8.37 8.88 2jviA1 LEU 7 HA 0.12 0.27 0.93 -0.75 4.35 4.92 2jviA1 LEU 7 HB2 0.04 0.08 -0.18 -0.04 1.64 1.54 2jviA1 LEU 7 HB3 0.02 -0.15 0.09 -0.04 1.64 1.56 2jviA1 LEU 7 HG 0.07 0.09 -0.01 -0.04 1.64 1.76 2jviA1 LEU 7 HD13 0.01 0.05 -0.08 -0.04 0.93 0.87 2jviA1 LEU 7 HD23 0.05 -0.03 -0.23 -0.04 0.89 0.63 2jviA1 ILE 8 H 0.09 0.66 0.09 -0.55 8.25 8.53 2jviA1 ILE 8 HA 0.04 0.14 1.07 -0.75 4.18 4.69 2jviA1 ILE 8 HB 0.05 -0.08 0.17 -0.04 1.89 1.98 2jviA1 ILE 8 HG12 0.11 0.02 -0.18 -0.04 1.49 1.40 2jviA1 ILE 8 HG13 0.12 -0.03 -0.37 -0.04 1.21 0.90 2jviA1 ILE 8 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 2jviA1 ILE 8 HD13 0.07 0.04 -0.33 -0.04 0.88 0.62 2jviA1 VAL 9 H 0.02 0.61 0.08 -0.55 8.24 8.40 2jviA1 VAL 9 HA 0.03 0.40 0.76 -0.75 4.13 4.57 2jviA1 VAL 9 HB 0.01 -0.19 0.27 -0.04 2.12 2.17 2jviA1 VAL 9 HG13 0.02 -0.02 -0.35 -0.04 0.97 0.58 2jviA1 VAL 9 HG23 0.02 0.02 -0.24 -0.04 0.95 0.70 2jviA1 ASP 10 H 0.03 0.67 0.19 -0.55 8.40 8.74 2jviA1 ASP 10 HA 0.01 0.07 0.94 -0.75 4.63 4.90 2jviA1 ASP 10 HB2 -0.01 0.07 -0.21 -0.04 2.71 2.52 2jviA1 ASP 10 HB3 0.01 0.02 -0.16 -0.04 2.70 2.53 2jviA1 ASP 11 H 0.02 0.09 0.21 -0.55 8.40 8.16 2jviA1 ASP 11 HA 0.07 0.20 0.80 -0.75 4.63 4.94 2jviA1 ASP 11 HB2 0.03 0.06 0.25 -0.04 2.71 3.00 2jviA1 ASP 11 HB3 0.02 -0.08 0.08 -0.04 2.70 2.68 2jviA1 GLN 12 H -0.01 0.00 -0.03 -0.55 8.47 7.88 2jviA1 GLN 12 HA -0.18 0.22 0.72 -0.75 4.36 4.37 2jviA1 GLN 12 HB2 -0.07 -0.05 0.23 -0.04 2.15 2.23 2jviA1 GLN 12 HB3 -0.12 0.03 0.17 -0.04 2.02 2.06 2jviA1 GLN 12 HG2 -0.03 -0.11 0.09 -0.04 2.40 2.32 2jviA1 GLN 12 HG3 -0.04 0.05 0.06 -0.04 2.39 2.43 2jviA1 GLN 12 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 2jviA1 GLN 12 HE22 -0.02 0.08 -0.01 -0.04 7.69 7.69 2jviA1 TYR 13 H 0.00 0.74 -0.11 -0.55 8.29 8.37 2jviA1 TYR 13 HA -0.01 0.05 0.18 -0.75 4.56 4.03 2jviA1 TYR 13 HB2 -0.01 0.02 0.05 -0.04 3.06 3.08 2jviA1 TYR 13 HB3 -0.01 0.11 0.07 -0.04 2.98 3.12 2jviA1 TYR 13 HD2 -0.01 0.10 -0.04 -0.04 7.15 7.17 2jviA1 TYR 13 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86 2jviA1 GLY 14 H -0.50 0.06 -0.57 -0.55 8.43 6.87 2jviA1 GLY 14 HA2 -0.03 0.15 0.58 -0.51 4.01 4.19 2jviA1 GLY 14 HA3 -0.14 0.06 0.29 -0.51 4.01 3.71 2jviA1 ILE 15 H -0.09 0.15 0.04 -0.55 8.25 7.80 2jviA1 ILE 15 HA -0.05 0.05 0.38 -0.75 4.18 3.81 2jviA1 ILE 15 HB -0.07 0.07 0.11 -0.04 1.89 1.95 2jviA1 ILE 15 HG12 -0.02 0.05 0.05 -0.04 1.49 1.53 2jviA1 ILE 15 HG13 -0.01 -0.02 0.09 -0.04 1.21 1.22 2jviA1 ILE 15 HG23 -0.19 -0.00 -0.05 -0.04 0.93 0.65 2jviA1 ILE 15 HD13 -0.04 -0.01 0.08 -0.04 0.88 0.87 2jviA1 ARG 16 H -0.03 0.21 -0.87 -0.55 8.46 7.21 2jviA1 ARG 16 HA -0.02 0.04 0.19 -0.75 4.34 3.79 2jviA1 ARG 16 HB2 0.03 -0.04 -0.27 -0.04 1.90 1.58 2jviA1 ARG 16 HB3 0.06 0.10 -0.01 -0.04 1.80 1.91 2jviA1 ARG 16 HG2 0.02 -0.06 0.01 -0.04 1.67 1.61 2jviA1 ARG 16 HG3 0.03 -0.12 -0.07 -0.04 1.67 1.46 2jviA1 ARG 16 HD2 0.04 -0.03 -0.10 -0.04 3.22 3.09 2jviA1 ARG 16 HD3 0.05 0.11 0.08 -0.04 3.22 3.42 2jviA1 ILE 17 H 0.02 0.71 0.06 -0.55 8.25 8.49 2jviA1 ILE 17 HA -0.03 0.04 0.64 -0.75 4.18 4.08 2jviA1 ILE 17 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 2jviA1 ILE 17 HG12 0.04 0.31 0.36 -0.04 1.49 2.15 2jviA1 ILE 17 HG13 -0.00 -0.00 -0.15 -0.04 1.21 1.01 2jviA1 ILE 17 HG23 0.04 0.03 0.08 -0.04 0.93 1.04 2jviA1 ILE 17 HD13 0.05 -0.02 0.00 -0.04 0.88 0.87 2jviA1 LEU 18 H -0.04 0.58 -0.20 -0.55 8.37 8.17 2jviA1 LEU 18 HA -0.07 0.07 0.50 -0.75 4.35 4.09 2jviA1 LEU 18 HB2 -0.03 -0.00 0.02 -0.04 1.64 1.59 2jviA1 LEU 18 HB3 -0.06 -0.03 0.15 -0.04 1.64 1.66 2jviA1 LEU 18 HG -0.12 0.03 -0.17 -0.04 1.64 1.33 2jviA1 LEU 18 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2jviA1 LEU 18 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 2jviA1 LEU 19 H -0.15 0.68 -0.04 -0.55 8.37 8.31 2jviA1 LEU 19 HA -0.64 -0.02 0.36 -0.75 4.35 3.30 2jviA1 LEU 19 HB2 -0.07 0.10 0.09 -0.04 1.64 1.71 2jviA1 LEU 19 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.50 2jviA1 LEU 19 HG -0.20 0.23 0.14 -0.04 1.64 1.77 2jviA1 LEU 19 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2jviA1 LEU 19 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.60 2jviA1 ASN 20 H -0.11 0.41 -0.45 -0.55 8.53 7.83 2jviA1 ASN 20 HA 0.00 -0.05 0.24 -0.75 4.76 4.20 2jviA1 ASN 20 HB2 -0.03 0.19 0.19 -0.04 2.88 3.19 2jviA1 ASN 20 HB3 -0.06 0.01 0.28 -0.04 2.79 2.98 2jviA1 ASN 20 HD21 -0.07 0.01 -0.11 -0.04 7.03 6.82 2jviA1 ASN 20 HD22 -0.13 0.09 -0.02 -0.04 7.74 7.64 2jviA1 GLU 21 H -0.09 0.66 0.03 -0.55 8.60 8.65 2jviA1 GLU 21 HA -0.05 0.03 0.38 -0.75 4.29 3.90 2jviA1 GLU 21 HB2 -0.07 0.16 0.19 -0.04 2.09 2.33 2jviA1 GLU 21 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 2jviA1 GLU 21 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.28 2jviA1 GLU 21 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2jviA1 VAL 22 H -0.23 0.48 -0.34 -0.55 8.24 7.60 2jviA1 VAL 22 HA -0.11 0.03 0.33 -0.75 4.13 3.62 2jviA1 VAL 22 HB -0.70 0.04 0.17 -0.04 2.12 1.58 2jviA1 VAL 22 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 2jviA1 VAL 22 HG23 -0.16 0.05 -0.00 -0.04 0.95 0.80 2jviA1 PHE 23 H -0.62 0.62 0.02 -0.55 8.34 7.81 2jviA1 PHE 23 HA 0.08 0.02 0.49 -0.75 4.62 4.45 2jviA1 PHE 23 HB2 -0.04 0.08 -0.02 -0.04 3.15 3.13 2jviA1 PHE 23 HB3 -0.13 -0.03 0.02 -0.04 3.06 2.89 2jviA1 PHE 23 HD2 -0.08 -0.01 -0.08 -0.04 7.28 7.06 2jviA1 PHE 23 HE2 -0.12 -0.12 -0.30 -0.04 7.38 6.81 2jviA1 PHE 23 HZ -0.18 -0.09 -0.10 -0.04 7.32 6.91 2jviA1 ASN 24 H 0.07 0.48 -0.15 -0.55 8.53 8.38 2jviA1 ASN 24 HA 0.17 0.75 0.52 -0.75 4.76 5.45 2jviA1 ASN 24 HB2 0.03 0.30 0.14 -0.04 2.88 3.31 2jviA1 ASN 24 HB3 0.01 -0.01 0.16 -0.04 2.79 2.90 2jviA1 ASN 24 HD21 0.01 -0.08 0.17 -0.04 7.03 7.09 2jviA1 ASN 24 HD22 -0.04 -0.00 0.11 -0.04 7.74 7.77 2jviA1 LYS 25 H 0.04 0.58 -0.26 -0.55 8.42 8.22 2jviA1 LYS 25 HA 0.03 0.01 0.26 -0.75 4.32 3.85 2jviA1 LYS 25 HB2 0.00 0.22 0.18 -0.04 1.87 2.23 2jviA1 LYS 25 HB3 0.02 0.04 0.05 -0.04 1.79 1.87 2jviA1 LYS 25 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2jviA1 LYS 25 HG3 -0.00 -0.07 0.02 -0.04 1.46 1.36 2jviA1 LYS 25 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 2jviA1 LYS 25 HD3 0.01 0.07 -0.22 -0.04 1.68 1.50 2jviA1 LYS 25 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 2jviA1 LYS 25 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 2jviA1 GLU 26 H 0.12 0.28 -0.21 -0.55 8.60 8.24 2jviA1 GLU 26 HA 0.04 0.06 0.28 -0.75 4.29 3.91 2jviA1 GLU 26 HB2 0.22 0.07 0.12 -0.04 2.09 2.45 2jviA1 GLU 26 HB3 0.09 -0.24 0.24 -0.04 1.99 2.03 2jviA1 GLU 26 HG2 0.11 0.10 0.14 -0.04 2.34 2.64 2jviA1 GLU 26 HG3 0.26 0.04 0.25 -0.04 2.34 2.85 2jviA1 GLY 27 H 0.10 0.34 -0.54 -0.55 8.43 7.78 2jviA1 GLY 27 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 2jviA1 GLY 27 HA3 -0.03 -0.00 0.61 -0.51 4.01 4.08 2jviA1 TYR 28 H 0.21 0.25 0.12 -0.55 8.29 8.32 2jviA1 TYR 28 HA 0.07 0.23 0.06 -0.75 4.56 4.17 2jviA1 TYR 28 HB2 0.17 0.17 -0.30 -0.04 3.06 3.07 2jviA1 TYR 28 HB3 0.14 -0.14 -0.39 -0.04 2.98 2.56 2jviA1 TYR 28 HD2 0.07 -0.07 -0.36 -0.04 7.15 6.74 2jviA1 TYR 28 HE2 -0.01 -0.01 -0.22 -0.04 6.85 6.57 2jviA1 GLN 29 H 0.17 0.92 0.49 -0.55 8.47 9.51 2jviA1 GLN 29 HA 0.18 0.12 0.82 -0.75 4.36 4.73 2jviA1 GLN 29 HB2 0.18 -0.15 0.29 -0.04 2.15 2.43 2jviA1 GLN 29 HB3 0.29 -0.04 0.12 -0.04 2.02 2.34 2jviA1 GLN 29 HG2 0.12 -0.07 0.06 -0.04 2.40 2.47 2jviA1 GLN 29 HG3 0.09 0.34 0.19 -0.04 2.39 2.96 2jviA1 GLN 29 HE21 0.03 0.71 -0.48 -0.04 6.97 7.19 2jviA1 GLN 29 HE22 0.02 -0.23 -0.35 -0.04 7.69 7.10 2jviA1 THR 30 H 0.16 0.44 0.09 -0.55 8.28 8.42 2jviA1 THR 30 HA 0.22 0.15 0.63 -0.75 4.39 4.64 2jviA1 THR 30 HB 0.16 -0.14 -0.15 -0.04 4.32 4.16 2jviA1 THR 30 HG23 0.26 0.08 -0.18 -0.04 1.22 1.34 2jviA1 PHE 31 H 0.26 0.50 0.18 -0.55 8.34 8.73 2jviA1 PHE 31 HA 0.03 0.15 0.98 -0.75 4.62 5.03 2jviA1 PHE 31 HB2 0.03 0.08 0.14 -0.04 3.15 3.36 2jviA1 PHE 31 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.94 2jviA1 PHE 31 HD2 0.03 -0.00 -0.34 -0.04 7.28 6.93 2jviA1 PHE 31 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 2jviA1 PHE 31 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2jviA1 GLN 32 H -0.01 0.24 0.10 -0.55 8.47 8.25 2jviA1 GLN 32 HA 0.06 0.06 0.56 -0.75 4.36 4.29 2jviA1 GLN 32 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.08 2jviA1 GLN 32 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 2jviA1 GLN 32 HG2 -0.08 0.04 0.15 -0.04 2.40 2.47 2jviA1 GLN 32 HG3 -0.01 0.01 0.14 -0.04 2.39 2.49 2jviA1 GLN 32 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2jviA1 GLN 32 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2jviA1 ALA 33 H 0.06 0.80 0.34 -0.55 8.40 9.05 2jviA1 ALA 33 HA 0.05 0.13 0.84 -0.75 4.34 4.60 2jviA1 ALA 33 HB3 0.05 -0.00 -0.16 -0.04 1.41 1.25 2jviA1 ALA 34 H 0.04 0.19 0.15 -0.55 8.40 8.23 2jviA1 ALA 34 HA 0.05 0.37 0.58 -0.75 4.34 4.58 2jviA1 ALA 34 HB3 0.05 0.00 0.13 -0.04 1.41 1.56 2jviA1 ASN 35 H 0.03 0.07 -0.10 -0.55 8.53 7.98 2jviA1 ASN 35 HA 0.02 0.22 0.51 -0.75 4.76 4.76 2jviA1 ASN 35 HB2 0.01 -0.12 0.07 -0.04 2.88 2.80 2jviA1 ASN 35 HB3 0.02 0.35 -0.10 -0.04 2.79 3.02 2jviA1 ASN 35 HD21 0.02 0.11 -0.02 -0.04 7.03 7.10 2jviA1 ASN 35 HD22 0.02 0.06 -0.27 -0.04 7.74 7.52 2jviA1 GLY 36 H 0.01 0.25 0.05 -0.55 8.43 8.20 2jviA1 GLY 36 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 2jviA1 GLY 36 HA3 0.01 0.13 0.23 -0.51 4.01 3.87 2jviA1 LEU 37 H 0.01 0.06 -0.29 -0.55 8.37 7.61 2jviA1 LEU 37 HA 0.01 0.21 0.53 -0.75 4.35 4.34 2jviA1 LEU 37 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.52 2jviA1 LEU 37 HB3 0.01 0.12 -0.08 -0.04 1.64 1.64 2jviA1 LEU 37 HG 0.01 0.10 -0.03 -0.04 1.64 1.67 2jviA1 LEU 37 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2jviA1 LEU 37 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2jviA1 GLN 38 H 0.02 -0.03 -0.31 -0.55 8.47 7.60 2jviA1 GLN 38 HA 0.02 0.17 0.45 -0.75 4.36 4.25 2jviA1 GLN 38 HB2 0.02 -0.14 0.18 -0.04 2.15 2.17 2jviA1 GLN 38 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 2jviA1 GLN 38 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 2jviA1 GLN 38 HG3 0.03 -0.14 0.14 -0.04 2.39 2.38 2jviA1 GLN 38 HE21 0.06 0.09 -0.01 -0.04 6.97 7.07 2jviA1 GLN 38 HE22 0.03 -0.02 0.08 -0.04 7.69 7.74 2jviA1 ALA 39 H 0.02 0.42 -0.27 -0.55 8.40 8.03 2jviA1 ALA 39 HA 0.03 0.05 0.12 -0.75 4.34 3.78 2jviA1 ALA 39 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 2jviA1 LEU 40 H 0.01 0.44 -0.31 -0.55 8.37 7.96 2jviA1 LEU 40 HA -0.00 0.06 0.41 -0.75 4.35 4.06 2jviA1 LEU 40 HB2 0.00 0.06 0.23 -0.04 1.64 1.89 2jviA1 LEU 40 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 2jviA1 LEU 40 HG -0.00 -0.05 -0.02 -0.04 1.64 1.53 2jviA1 LEU 40 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2jviA1 LEU 40 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 2jviA1 ASP 41 H 0.00 0.52 -0.32 -0.55 8.40 8.05 2jviA1 ASP 41 HA -0.01 0.05 0.39 -0.75 4.63 4.30 2jviA1 ASP 41 HB2 0.00 -0.04 0.09 -0.04 2.71 2.73 2jviA1 ASP 41 HB3 0.01 0.17 0.24 -0.04 2.70 3.08 2jviA1 ILE 42 H 0.01 0.52 -0.14 -0.55 8.25 8.09 2jviA1 ILE 42 HA -0.06 0.04 0.31 -0.75 4.18 3.71 2jviA1 ILE 42 HB 0.02 0.07 0.04 -0.04 1.89 1.97 2jviA1 ILE 42 HG12 0.04 0.36 -0.26 -0.04 1.49 1.59 2jviA1 ILE 42 HG13 0.07 -0.11 -0.29 -0.04 1.21 0.84 2jviA1 ILE 42 HG23 0.06 0.01 -0.05 -0.04 0.93 0.90 2jviA1 ILE 42 HD13 0.11 -0.05 -0.20 -0.04 0.88 0.70 2jviA1 VAL 43 H -0.01 0.71 -0.06 -0.55 8.24 8.32 2jviA1 VAL 43 HA -0.03 -0.00 0.50 -0.75 4.13 3.84 2jviA1 VAL 43 HB -0.02 0.07 0.10 -0.04 2.12 2.23 2jviA1 VAL 43 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.90 2jviA1 VAL 43 HG23 -0.01 0.06 0.00 -0.04 0.95 0.97 2jviA1 THR 44 H -0.03 0.44 -0.30 -0.55 8.28 7.84 2jviA1 THR 44 HA -0.03 0.07 0.32 -0.75 4.39 4.00 2jviA1 THR 44 HB -0.02 0.24 0.16 -0.04 4.32 4.65 2jviA1 THR 44 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.10 2jviA1 LYS 45 H -0.08 0.18 -0.50 -0.55 8.42 7.48 2jviA1 LYS 45 HA -0.08 0.07 0.59 -0.75 4.32 4.15 2jviA1 LYS 45 HB2 -0.10 -0.10 0.04 -0.04 1.87 1.67 2jviA1 LYS 45 HB3 -0.08 0.27 0.10 -0.04 1.79 2.05 2jviA1 LYS 45 HG2 -0.31 0.15 0.18 -0.04 1.46 1.44 2jviA1 LYS 45 HG3 -0.44 -0.04 -0.18 -0.04 1.46 0.77 2jviA1 LYS 45 HD2 -0.06 -0.04 -0.24 -0.04 1.69 1.31 2jviA1 LYS 45 HD3 -0.20 -0.07 -0.04 -0.04 1.68 1.33 2jviA1 LYS 45 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 2jviA1 LYS 45 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2jviA1 GLU 46 H -0.17 0.62 0.13 -0.55 8.60 8.63 2jviA1 GLU 46 HA -0.18 0.16 0.79 -0.75 4.29 4.31 2jviA1 GLU 46 HB2 -0.28 0.02 0.04 -0.04 2.09 1.84 2jviA1 GLU 46 HB3 -0.17 -0.02 -0.13 -0.04 1.99 1.63 2jviA1 GLU 46 HG2 -1.03 -0.08 -0.16 -0.04 2.34 1.02 2jviA1 GLU 46 HG3 -1.38 -0.02 -0.09 -0.04 2.34 0.80 2jviA1 ARG 47 H -0.08 0.11 0.15 -0.55 8.46 8.09 2jviA1 ARG 47 HA -0.03 0.05 0.43 -0.75 4.34 4.04 2jviA1 ARG 47 HB2 -0.02 0.16 0.42 -0.04 1.90 2.41 2jviA1 ARG 47 HB3 -0.02 -0.08 0.14 -0.04 1.80 1.81 2jviA1 ARG 47 HG2 -0.04 -0.01 -0.53 -0.04 1.67 1.04 2jviA1 ARG 47 HG3 -0.02 -0.09 -0.10 -0.04 1.67 1.42 2jviA1 ARG 47 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 2jviA1 ARG 47 HD3 -0.03 0.24 -0.01 -0.04 3.22 3.38 2jviA1 PRO 48 HA 0.05 0.00 0.12 -0.51 4.44 4.11 2jviA1 PRO 48 HB2 0.02 -0.02 -0.39 -0.04 2.28 1.84 2jviA1 PRO 48 HB3 0.07 -0.11 -0.57 -0.04 2.02 1.37 2jviA1 PRO 48 HG2 0.03 -0.10 -0.26 -0.04 2.03 1.65 2jviA1 PRO 48 HG3 0.02 0.15 -0.22 -0.04 2.03 1.94 2jviA1 PRO 48 HD2 -0.01 0.04 0.03 -0.04 3.68 3.69 2jviA1 PRO 48 HD3 -0.06 0.05 0.08 -0.04 3.65 3.69 2jviA1 ASP 49 H 0.09 0.32 0.15 -0.55 8.40 8.41 2jviA1 ASP 49 HA 0.02 0.24 0.82 -0.75 4.63 4.96 2jviA1 ASP 49 HB2 0.11 -0.04 0.15 -0.04 2.71 2.90 2jviA1 ASP 49 HB3 0.05 0.08 0.07 -0.04 2.70 2.86 2jviA1 LEU 50 H 0.05 0.36 0.20 -0.55 8.37 8.42 2jviA1 LEU 50 HA -0.06 0.22 0.81 -0.75 4.35 4.56 2jviA1 LEU 50 HB2 -0.19 0.02 0.14 -0.04 1.64 1.57 2jviA1 LEU 50 HB3 -0.23 -0.11 -0.09 -0.04 1.64 1.17 2jviA1 LEU 50 HG -0.09 0.06 -0.15 -0.04 1.64 1.42 2jviA1 LEU 50 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.81 2jviA1 LEU 50 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 2jviA1 VAL 51 H -0.06 0.77 0.23 -0.55 8.24 8.64 2jviA1 VAL 51 HA -0.02 0.18 1.14 -0.75 4.13 4.68 2jviA1 VAL 51 HB -0.02 0.04 0.14 -0.04 2.12 2.24 2jviA1 VAL 51 HG13 0.00 -0.06 -0.26 -0.04 0.97 0.61 2jviA1 VAL 51 HG23 -0.00 0.04 -0.24 -0.04 0.95 0.70 2jviA1 LEU 52 H -0.02 0.76 0.33 -0.55 8.37 8.90 2jviA1 LEU 52 HA -0.01 0.02 0.61 -0.75 4.35 4.22 2jviA1 LEU 52 HB2 0.03 -0.13 0.26 -0.04 1.64 1.77 2jviA1 LEU 52 HB3 0.03 0.07 0.07 -0.04 1.64 1.76 2jviA1 LEU 52 HG -0.09 -0.03 -0.12 -0.04 1.64 1.36 2jviA1 LEU 52 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.81 2jviA1 LEU 52 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2jviA1 LEU 53 H -0.01 0.19 -0.09 -0.55 8.37 7.92 2jviA1 LEU 53 HA 0.00 0.11 0.57 -0.75 4.35 4.28 2jviA1 LEU 53 HB2 -0.01 0.08 0.13 -0.04 1.64 1.79 2jviA1 LEU 53 HB3 -0.00 -0.20 0.13 -0.04 1.64 1.52 2jviA1 LEU 53 HG -0.01 0.17 0.12 -0.04 1.64 1.89 2jviA1 LEU 53 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 2jviA1 LEU 53 HD23 -0.01 0.03 -0.23 -0.04 0.89 0.65 2jviA1 ASP 54 H 0.01 0.82 0.36 -0.55 8.40 9.04 2jviA1 ASP 54 HA 0.01 -0.05 0.79 -0.75 4.63 4.62 2jviA1 ASP 54 HB2 -0.00 0.06 0.19 -0.04 2.71 2.92 2jviA1 ASP 54 HB3 0.01 0.06 0.49 -0.04 2.70 3.22 2jviA1 MET 55 H 0.01 0.46 0.51 -0.55 8.47 8.90 2jviA1 MET 55 HA 0.00 0.08 0.55 -0.75 4.52 4.41 2jviA1 MET 55 HB2 0.01 0.18 0.15 -0.04 2.15 2.45 2jviA1 MET 55 HB3 0.00 -0.06 0.21 -0.04 2.03 2.14 2jviA1 MET 55 HG2 -0.00 -0.16 0.11 -0.04 2.63 2.54 2jviA1 MET 55 HG3 -0.00 0.15 0.12 -0.04 2.56 2.79 2jviA1 MET 55 HE3 -0.01 0.03 -0.17 -0.04 2.10 1.91 2jviA1 LYS 56 H 0.01 -0.03 -0.45 -0.55 8.42 7.41 2jviA1 LYS 56 HA 0.02 0.04 0.33 -0.75 4.32 3.96 2jviA1 LYS 56 HB2 0.01 -0.12 0.10 -0.04 1.87 1.82 2jviA1 LYS 56 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 2jviA1 LYS 56 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 2jviA1 LYS 56 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 2jviA1 LYS 56 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.53 2jviA1 LYS 56 HD3 0.04 -0.03 -0.45 -0.04 1.68 1.20 2jviA1 LYS 56 HE2 0.02 0.09 0.01 -0.04 2.99 3.07 2jviA1 LYS 56 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.92 2jviA1 ILE 57 H 0.01 0.03 -0.02 -0.55 8.25 7.72 2jviA1 ILE 57 HA 0.01 0.23 0.72 -0.75 4.18 4.39 2jviA1 ILE 57 HB 0.01 0.05 -0.06 -0.04 1.89 1.85 2jviA1 ILE 57 HG12 0.01 -0.14 -0.12 -0.04 1.49 1.19 2jviA1 ILE 57 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.09 2jviA1 ILE 57 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 2jviA1 ILE 57 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 2jviA1 PRO 58 HA 0.02 0.00 0.42 -0.51 4.44 4.38 2jviA1 PRO 58 HB2 0.01 -0.05 0.04 -0.04 2.28 2.24 2jviA1 PRO 58 HB3 0.02 0.33 -0.10 -0.04 2.02 2.22 2jviA1 PRO 58 HG2 0.01 0.32 0.20 -0.04 2.03 2.52 2jviA1 PRO 58 HG3 0.02 -0.76 0.29 -0.04 2.03 1.54 2jviA1 PRO 58 HD2 0.01 0.22 0.10 -0.04 3.68 3.97 2jviA1 PRO 58 HD3 0.01 0.06 0.23 -0.04 3.65 3.91 2jviA1 GLY 59 H 0.01 0.05 -0.32 -0.55 8.43 7.62 2jviA1 GLY 59 HA2 0.01 0.19 0.42 -0.51 4.01 4.12 2jviA1 GLY 59 HA3 0.01 -0.09 0.46 -0.51 4.01 3.88 2jviA1 MET 60 H 0.01 0.13 0.11 -0.55 8.47 8.17 2jviA1 MET 60 HA 0.00 0.26 0.81 -0.75 4.52 4.84 2jviA1 MET 60 HB2 0.00 0.10 -0.20 -0.04 2.15 2.01 2jviA1 MET 60 HB3 0.00 -0.09 -0.08 -0.04 2.03 1.82 2jviA1 MET 60 HG2 0.00 0.03 0.04 -0.04 2.63 2.66 2jviA1 MET 60 HG3 0.00 0.06 0.10 -0.04 2.56 2.69 2jviA1 MET 60 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 2jviA1 ASP 61 H 0.00 0.19 0.14 -0.55 8.40 8.19 2jviA1 ASP 61 HA 0.00 0.16 0.54 -0.75 4.63 4.58 2jviA1 ASP 61 HB2 -0.00 -0.06 0.18 -0.04 2.71 2.79 2jviA1 ASP 61 HB3 -0.00 -0.06 0.11 -0.04 2.70 2.70 2jviA1 GLY 62 H -0.00 0.22 0.16 -0.55 8.43 8.26 2jviA1 GLY 62 HA2 -0.00 0.09 0.27 -0.51 4.01 3.86 2jviA1 GLY 62 HA3 -0.01 0.12 0.27 -0.51 4.01 3.88 2jviA1 ILE 63 H -0.01 -0.03 -0.65 -0.55 8.25 7.01 2jviA1 ILE 63 HA -0.01 0.22 0.50 -0.75 4.18 4.13 2jviA1 ILE 63 HB -0.01 -0.03 0.00 -0.04 1.89 1.81 2jviA1 ILE 63 HG12 -0.02 0.09 -0.03 -0.04 1.49 1.49 2jviA1 ILE 63 HG13 -0.01 -0.21 -0.00 -0.04 1.21 0.95 2jviA1 ILE 63 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.78 2jviA1 ILE 63 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2jviA1 GLU 64 H -0.01 0.10 -0.08 -0.55 8.60 8.07 2jviA1 GLU 64 HA -0.01 0.14 0.35 -0.75 4.29 4.02 2jviA1 GLU 64 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 2jviA1 GLU 64 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 2jviA1 GLU 64 HG2 -0.00 -0.12 0.08 -0.04 2.34 2.26 2jviA1 GLU 64 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2jviA1 ILE 65 H -0.00 0.33 -0.37 -0.55 8.25 7.65 2jviA1 ILE 65 HA -0.00 0.11 0.45 -0.75 4.18 3.99 2jviA1 ILE 65 HB -0.00 0.02 -0.07 -0.04 1.89 1.80 2jviA1 ILE 65 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.30 2jviA1 ILE 65 HG13 0.00 0.13 -0.16 -0.04 1.21 1.14 2jviA1 ILE 65 HG23 0.00 0.02 -0.11 -0.04 0.93 0.81 2jviA1 ILE 65 HD13 0.01 -0.05 -0.25 -0.04 0.88 0.54 2jviA1 LEU 66 H -0.01 0.33 -0.40 -0.55 8.37 7.74 2jviA1 LEU 66 HA -0.01 0.06 0.32 -0.75 4.35 3.97 2jviA1 LEU 66 HB2 -0.02 0.05 -0.09 -0.04 1.64 1.53 2jviA1 LEU 66 HB3 -0.02 0.03 0.11 -0.04 1.64 1.73 2jviA1 LEU 66 HG -0.02 0.25 0.27 -0.04 1.64 2.11 2jviA1 LEU 66 HD13 -0.02 0.01 -0.40 -0.04 0.93 0.49 2jviA1 LEU 66 HD23 -0.03 -0.04 -0.09 -0.04 0.89 0.70 2jviA1 LYS 67 H -0.01 0.47 -0.29 -0.55 8.42 8.04 2jviA1 LYS 67 HA -0.01 0.19 0.41 -0.75 4.32 4.16 2jviA1 LYS 67 HB2 -0.01 0.00 -0.01 -0.04 1.87 1.82 2jviA1 LYS 67 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2jviA1 LYS 67 HG2 -0.01 0.13 0.22 -0.04 1.46 1.75 2jviA1 LYS 67 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.44 2jviA1 LYS 67 HD2 -0.01 -0.13 -0.04 -0.04 1.69 1.48 2jviA1 LYS 67 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2jviA1 LYS 67 HE2 -0.01 0.08 -0.08 -0.04 2.99 2.94 2jviA1 LYS 67 HE3 -0.01 0.01 -0.37 -0.04 2.99 2.58 2jviA1 ARG 68 H -0.01 0.41 -0.21 -0.55 8.46 8.10 2jviA1 ARG 68 HA -0.01 0.09 0.63 -0.75 4.34 4.31 2jviA1 ARG 68 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.89 2jviA1 ARG 68 HB3 -0.00 0.01 0.11 -0.04 1.80 1.87 2jviA1 ARG 68 HG2 -0.00 0.13 0.23 -0.04 1.67 1.98 2jviA1 ARG 68 HG3 -0.00 -0.00 -0.06 -0.04 1.67 1.57 2jviA1 ARG 68 HD2 -0.00 0.08 -0.14 -0.04 3.22 3.11 2jviA1 ARG 68 HD3 -0.00 -0.15 -0.05 -0.04 3.22 2.98 2jviA1 MET 69 H -0.01 0.46 -0.35 -0.55 8.47 8.02 2jviA1 MET 69 HA -0.01 0.08 0.66 -0.75 4.52 4.50 2jviA1 MET 69 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 2jviA1 MET 69 HB3 -0.01 -0.09 -0.02 -0.04 2.03 1.88 2jviA1 MET 69 HG2 -0.01 0.04 0.14 -0.04 2.63 2.76 2jviA1 MET 69 HG3 -0.01 0.15 -0.28 -0.04 2.56 2.38 2jviA1 MET 69 HE3 -0.00 -0.01 -0.26 -0.04 2.10 1.79 2jviA1 LYS 70 H -0.01 0.09 -0.57 -0.55 8.42 7.38 2jviA1 LYS 70 HA -0.01 0.31 0.24 -0.75 4.32 4.11 2jviA1 LYS 70 HB2 -0.01 -0.05 0.25 -0.04 1.87 2.02 2jviA1 LYS 70 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.62 2jviA1 LYS 70 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 2jviA1 LYS 70 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.50 2jviA1 LYS 70 HD2 -0.02 0.04 -0.17 -0.04 1.69 1.50 2jviA1 LYS 70 HD3 -0.02 0.04 -0.23 -0.04 1.68 1.44 2jviA1 LYS 70 HE2 -0.03 -0.20 -0.19 -0.04 2.99 2.52 2jviA1 LYS 70 HE3 -0.02 0.16 -0.13 -0.04 2.99 2.95 2jviA1 VAL 71 H -0.01 0.26 -0.36 -0.55 8.24 7.58 2jviA1 VAL 71 HA -0.01 0.09 0.50 -0.75 4.13 3.96 2jviA1 VAL 71 HB -0.01 0.09 0.13 -0.04 2.12 2.29 2jviA1 VAL 71 HG13 -0.01 0.09 0.01 -0.04 0.97 1.03 2jviA1 VAL 71 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 2jviA1 ILE 72 H -0.01 0.29 -0.23 -0.55 8.25 7.76 2jviA1 ILE 72 HA -0.01 0.11 0.68 -0.75 4.18 4.21 2jviA1 ILE 72 HB -0.01 0.00 0.04 -0.04 1.89 1.88 2jviA1 ILE 72 HG12 -0.01 0.02 0.26 -0.04 1.49 1.72 2jviA1 ILE 72 HG13 -0.01 0.15 -0.11 -0.04 1.21 1.20 2jviA1 ILE 72 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.89 2jviA1 ILE 72 HD13 -0.01 -0.05 -0.02 -0.04 0.88 0.76 2jviA1 ASP 73 H -0.01 0.12 -0.72 -0.55 8.40 7.24 2jviA1 ASP 73 HA -0.01 0.05 0.60 -0.75 4.63 4.52 2jviA1 ASP 73 HB2 -0.01 0.08 0.06 -0.04 2.71 2.80 2jviA1 ASP 73 HB3 -0.01 -0.14 0.12 -0.04 2.70 2.63 2jviA1 GLU 74 H -0.01 0.20 0.07 -0.55 8.60 8.32 2jviA1 GLU 74 HA -0.01 0.10 0.68 -0.75 4.29 4.32 2jviA1 GLU 74 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.19 2jviA1 GLU 74 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 2jviA1 GLU 74 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.35 2jviA1 GLU 74 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 2jviA1 ASN 75 H -0.01 -0.06 -0.65 -0.55 8.53 7.27 2jviA1 ASN 75 HA -0.00 0.06 0.56 -0.75 4.76 4.63 2jviA1 ASN 75 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.87 2jviA1 ASN 75 HB3 -0.00 -0.03 0.04 -0.04 2.79 2.75 2jviA1 ASN 75 HD21 0.00 0.04 -0.24 -0.04 7.03 6.80 2jviA1 ASN 75 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.47 2jviA1 ILE 76 H -0.01 0.25 -0.33 -0.55 8.25 7.61 2jviA1 ILE 76 HA -0.00 0.07 0.40 -0.75 4.18 3.89 2jviA1 ILE 76 HB -0.01 0.06 0.16 -0.04 1.89 2.06 2jviA1 ILE 76 HG12 -0.01 -0.06 -0.10 -0.04 1.49 1.28 2jviA1 ILE 76 HG13 -0.00 0.42 0.00 -0.04 1.21 1.59 2jviA1 ILE 76 HG23 -0.02 -0.07 -0.31 -0.04 0.93 0.50 2jviA1 ILE 76 HD13 -0.01 -0.09 -0.08 -0.04 0.88 0.66 2jviA1 ARG 77 H -0.02 0.53 0.35 -0.55 8.46 8.76 2jviA1 ARG 77 HA -0.04 0.28 0.74 -0.75 4.34 4.56 2jviA1 ARG 77 HB2 -0.10 -0.07 0.29 -0.04 1.90 1.97 2jviA1 ARG 77 HB3 -0.05 0.14 0.01 -0.04 1.80 1.86 2jviA1 ARG 77 HG2 -0.05 0.42 0.28 -0.04 1.67 2.29 2jviA1 ARG 77 HG3 -0.13 -0.24 -0.09 -0.04 1.67 1.17 2jviA1 ARG 77 HD2 -0.05 -0.11 -0.12 -0.04 3.22 2.90 2jviA1 ARG 77 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.13 2jviA1 VAL 78 H -0.09 0.45 0.41 -0.55 8.24 8.47 2jviA1 VAL 78 HA -0.06 0.19 1.17 -0.75 4.13 4.68 2jviA1 VAL 78 HB -0.04 -0.20 0.04 -0.04 2.12 1.89 2jviA1 VAL 78 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.80 2jviA1 VAL 78 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 2jviA1 ILE 79 H -0.05 0.77 0.08 -0.55 8.25 8.50 2jviA1 ILE 79 HA -0.07 0.23 1.07 -0.75 4.18 4.66 2jviA1 ILE 79 HB -0.02 -0.10 0.08 -0.04 1.89 1.81 2jviA1 ILE 79 HG12 -0.12 0.05 -0.10 -0.04 1.49 1.28 2jviA1 ILE 79 HG13 -0.13 -0.05 -0.41 -0.04 1.21 0.58 2jviA1 ILE 79 HG23 0.22 -0.01 -0.05 -0.04 0.93 1.04 2jviA1 ILE 79 HD13 -0.18 0.02 -0.13 -0.04 0.88 0.55 2jviA1 ILE 80 H -0.04 0.22 -0.05 -0.55 8.25 7.83 2jviA1 ILE 80 HA -0.00 0.12 0.61 -0.75 4.18 4.15 2jviA1 ILE 80 HB -0.01 -0.01 0.19 -0.04 1.89 2.02 2jviA1 ILE 80 HG12 -0.02 -0.05 -0.27 -0.04 1.49 1.11 2jviA1 ILE 80 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.02 2jviA1 ILE 80 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.81 2jviA1 ILE 80 HD13 -0.05 0.09 -0.03 -0.04 0.88 0.85 2jviA1 MET 81 H 0.01 0.52 0.37 -0.55 8.47 8.82 2jviA1 MET 81 HA 0.06 0.42 0.91 -0.75 4.52 5.17 2jviA1 MET 81 HB2 0.01 -0.28 0.19 -0.04 2.15 2.03 2jviA1 MET 81 HB3 0.02 0.11 0.03 -0.04 2.03 2.16 2jviA1 MET 81 HG2 0.05 0.15 -0.27 -0.04 2.63 2.52 2jviA1 MET 81 HG3 0.01 -0.05 -0.23 -0.04 2.56 2.25 2jviA1 MET 81 HE3 -0.06 -0.02 -0.05 -0.04 2.10 1.92 2jviA1 THR 82 H 0.06 0.81 0.30 -0.55 8.28 8.90 2jviA1 THR 82 HA 0.03 0.17 0.90 -0.75 4.39 4.73 2jviA1 THR 82 HB 0.01 0.10 -0.17 -0.04 4.32 4.22 2jviA1 THR 82 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 2jviA1 ALA 83 H 0.04 0.22 0.09 -0.55 8.40 8.20 2jviA1 ALA 83 HA 0.09 0.13 0.69 -0.75 4.34 4.49 2jviA1 ALA 83 HB3 0.05 0.04 0.16 -0.04 1.41 1.63 2jviA1 TYR 84 H 0.15 0.51 -0.70 -0.55 8.29 7.70 2jviA1 TYR 84 HA 0.04 0.04 0.24 -0.75 4.56 4.13 2jviA1 TYR 84 HB2 0.04 -0.10 -0.15 -0.04 3.06 2.81 2jviA1 TYR 84 HB3 0.02 0.25 0.12 -0.04 2.98 3.33 2jviA1 TYR 84 HD2 0.04 -0.02 0.07 -0.04 7.15 7.20 2jviA1 TYR 84 HE2 0.03 0.02 0.04 -0.04 6.85 6.89 2jviA1 GLY 85 H 0.02 -0.14 -0.38 -0.55 8.43 7.38 2jviA1 GLY 85 HA2 -0.06 -0.08 0.28 -0.51 4.01 3.64 2jviA1 GLY 85 HA3 -0.15 0.24 0.43 -0.51 4.01 4.01 2jviA1 GLU 86 H -0.01 -0.00 0.02 -0.55 8.60 8.06 2jviA1 GLU 86 HA 0.00 0.23 0.40 -0.75 4.29 4.17 2jviA1 GLU 86 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2jviA1 GLU 86 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2jviA1 GLU 86 HG2 0.03 0.20 -0.03 -0.04 2.34 2.49 2jviA1 GLU 86 HG3 0.02 -0.26 -0.07 -0.04 2.34 1.99 2jviA1 LEU 87 H -0.04 -0.02 -0.82 -0.55 8.37 6.94 2jviA1 LEU 87 HA -0.03 0.01 0.19 -0.75 4.35 3.76 2jviA1 LEU 87 HB2 -0.02 0.20 -0.22 -0.04 1.64 1.57 2jviA1 LEU 87 HB3 -0.02 -0.19 0.20 -0.04 1.64 1.59 2jviA1 LEU 87 HG -0.04 0.15 -0.08 -0.04 1.64 1.63 2jviA1 LEU 87 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 2jviA1 LEU 87 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2jviA1 ASP 88 H -0.02 0.23 0.13 -0.55 8.40 8.19 2jviA1 ASP 88 HA -0.01 0.12 0.40 -0.75 4.63 4.38 2jviA1 ASP 88 HB2 -0.01 0.10 -0.02 -0.04 2.71 2.75 2jviA1 ASP 88 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.83 2jviA1 MET 89 H -0.01 0.29 0.30 -0.55 8.47 8.50 2jviA1 MET 89 HA -0.01 0.08 0.42 -0.75 4.52 4.25 2jviA1 MET 89 HB2 -0.01 0.06 0.09 -0.04 2.15 2.26 2jviA1 MET 89 HB3 -0.01 -0.08 0.05 -0.04 2.03 1.95 2jviA1 MET 89 HG2 -0.01 0.02 0.08 -0.04 2.63 2.68 2jviA1 MET 89 HG3 -0.01 0.03 0.16 -0.04 2.56 2.70 2jviA1 MET 89 HE3 -0.00 0.02 0.05 -0.04 2.10 2.12 2jviA1 ILE 90 H -0.02 0.62 -0.53 -0.55 8.25 7.77 2jviA1 ILE 90 HA -0.03 0.04 0.29 -0.75 4.18 3.73 2jviA1 ILE 90 HB -0.03 -0.13 -0.16 -0.04 1.89 1.53 2jviA1 ILE 90 HG12 -0.02 0.23 -0.08 -0.04 1.49 1.58 2jviA1 ILE 90 HG13 -0.03 -0.32 -0.02 -0.04 1.21 0.79 2jviA1 ILE 90 HG23 -0.05 0.04 -0.18 -0.04 0.93 0.69 2jviA1 ILE 90 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.79 2jviA1 GLN 91 H -0.03 0.06 -0.56 -0.55 8.47 7.40 2jviA1 GLN 91 HA -0.03 0.10 0.31 -0.75 4.36 3.97 2jviA1 GLN 91 HB2 -0.02 0.12 0.13 -0.04 2.15 2.34 2jviA1 GLN 91 HB3 -0.02 0.08 0.02 -0.04 2.02 2.06 2jviA1 GLN 91 HG2 -0.03 0.09 0.02 -0.04 2.40 2.43 2jviA1 GLN 91 HG3 -0.03 -0.26 0.01 -0.04 2.39 2.07 2jviA1 GLN 91 HE21 -0.02 0.08 0.05 -0.04 6.97 7.04 2jviA1 GLN 91 HE22 -0.02 0.04 0.04 -0.04 7.69 7.71 2jviA1 GLU 92 H -0.02 0.47 -0.11 -0.55 8.60 8.40 2jviA1 GLU 92 HA -0.02 0.09 0.28 -0.75 4.29 3.88 2jviA1 GLU 92 HB2 -0.01 0.02 0.04 -0.04 2.09 2.09 2jviA1 GLU 92 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 2jviA1 GLU 92 HG2 -0.01 -0.04 -0.28 -0.04 2.34 1.96 2jviA1 GLU 92 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.29 2jviA1 SER 93 H -0.02 0.39 -0.51 -0.55 8.46 7.77 2jviA1 SER 93 HA -0.03 -0.04 0.33 -0.75 4.49 4.00 2jviA1 SER 93 HB2 -0.03 0.30 0.20 -0.04 3.95 4.38 2jviA1 SER 93 HB3 -0.04 -0.04 -0.03 -0.04 3.93 3.78 2jviA1 LYS 94 H -0.04 0.32 0.00 -0.55 8.42 8.15 2jviA1 LYS 94 HA -0.06 0.06 0.54 -0.75 4.32 4.10 2jviA1 LYS 94 HB2 -0.05 0.11 -0.06 -0.04 1.87 1.83 2jviA1 LYS 94 HB3 -0.07 -0.09 -0.12 -0.04 1.79 1.46 2jviA1 LYS 94 HG2 -0.05 0.12 0.13 -0.04 1.46 1.61 2jviA1 LYS 94 HG3 -0.04 0.17 0.11 -0.04 1.46 1.66 2jviA1 LYS 94 HD2 -0.05 -0.11 -0.05 -0.04 1.69 1.43 2jviA1 LYS 94 HD3 -0.05 0.06 -0.04 -0.04 1.68 1.61 2jviA1 LYS 94 HE2 -0.08 0.10 -0.08 -0.04 2.99 2.89 2jviA1 LYS 94 HE3 -0.08 -0.10 -0.08 -0.04 2.99 2.69 2jviA1 GLU 95 H -0.03 0.34 -0.43 -0.55 8.60 7.94 2jviA1 GLU 95 HA -0.02 0.03 0.34 -0.75 4.29 3.88 2jviA1 GLU 95 HB2 -0.02 -0.03 0.00 -0.04 2.09 2.00 2jviA1 GLU 95 HB3 -0.02 -0.06 0.15 -0.04 1.99 2.02 2jviA1 GLU 95 HG2 -0.01 -0.13 -0.07 -0.04 2.34 2.08 2jviA1 GLU 95 HG3 -0.02 0.07 -0.28 -0.04 2.34 2.07 2jviA1 LEU 96 H -0.03 0.45 -0.27 -0.55 8.37 7.98 2jviA1 LEU 96 HA -0.02 0.07 0.48 -0.75 4.35 4.12 2jviA1 LEU 96 HB2 -0.02 0.07 0.17 -0.04 1.64 1.82 2jviA1 LEU 96 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 2jviA1 LEU 96 HG -0.02 0.07 0.02 -0.04 1.64 1.67 2jviA1 LEU 96 HD13 -0.01 -0.06 -0.06 -0.04 0.93 0.76 2jviA1 LEU 96 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2jviA1 GLY 97 H -0.03 0.15 -0.24 -0.55 8.43 7.76 2jviA1 GLY 97 HA2 -0.03 0.08 0.25 -0.51 4.01 3.80 2jviA1 GLY 97 HA3 -0.03 0.20 0.76 -0.51 4.01 4.43 2jviA1 ALA 98 H -0.05 0.19 0.23 -0.55 8.40 8.22 2jviA1 ALA 98 HA -0.09 -0.03 1.01 -0.75 4.34 4.48 2jviA1 ALA 98 HB3 -0.06 -0.07 -0.20 -0.04 1.41 1.04 2jviA1 LEU 99 H -0.17 0.52 0.42 -0.55 8.37 8.59 2jviA1 LEU 99 HA -0.22 0.17 0.53 -0.75 4.35 4.08 2jviA1 LEU 99 HB2 -0.44 -0.13 0.10 -0.04 1.64 1.13 2jviA1 LEU 99 HB3 -1.04 0.04 0.04 -0.04 1.64 0.64 2jviA1 LEU 99 HG -0.26 -0.03 0.14 -0.04 1.64 1.45 2jviA1 LEU 99 HD13 -0.51 -0.01 -0.09 -0.04 0.93 0.29 2jviA1 LEU 99 HD23 -0.31 0.05 -0.02 -0.04 0.89 0.56 2jviA1 THR 100 H -0.18 0.19 0.22 -0.55 8.28 7.96 2jviA1 THR 100 HA -0.21 0.23 0.85 -0.75 4.39 4.51 2jviA1 THR 100 HB -0.82 -0.05 -0.11 -0.04 4.32 3.30 2jviA1 THR 100 HG23 -0.15 0.03 -0.25 -0.04 1.22 0.81 2jviA1 ALA 101 H -0.26 0.22 0.01 -0.55 8.40 7.83 2jviA1 ALA 101 HA -0.08 0.61 0.96 -0.75 4.34 5.08 2jviA1 ALA 101 HB3 -0.08 -0.03 0.04 -0.04 1.41 1.30 2jviA1 PHE 102 H 0.04 0.32 -0.12 -0.55 8.34 8.03 2jviA1 PHE 102 HA 0.06 0.10 0.56 -0.75 4.62 4.59 2jviA1 PHE 102 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.12 2jviA1 PHE 102 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 2jviA1 PHE 102 HD2 0.05 0.03 -0.04 -0.04 7.28 7.28 2jviA1 PHE 102 HE2 0.05 0.04 -0.08 -0.04 7.38 7.34 2jviA1 PHE 102 HZ 0.09 0.17 -0.13 -0.04 7.32 7.40 2jviA1 ALA 103 H 0.34 0.20 0.11 -0.55 8.40 8.51 2jviA1 ALA 103 HA 0.15 0.31 1.03 -0.75 4.34 5.08 2jviA1 ALA 103 HB3 0.27 -0.02 0.12 -0.04 1.41 1.74 2jviA1 LYS 104 H 0.16 0.10 0.19 -0.55 8.42 8.32 2jviA1 LYS 104 HA 0.21 0.02 0.42 -0.75 4.32 4.22 2jviA1 LYS 104 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 2jviA1 LYS 104 HB3 0.07 0.02 0.05 -0.04 1.79 1.88 2jviA1 LYS 104 HG2 0.07 -0.01 0.06 -0.04 1.46 1.54 2jviA1 LYS 104 HG3 0.09 -0.07 0.17 -0.04 1.46 1.61 2jviA1 LYS 104 HD2 0.04 -0.02 0.02 -0.04 1.69 1.70 2jviA1 LYS 104 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2jviA1 LYS 104 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2jviA1 LYS 104 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2jviA1 PRO 105 HA -0.02 0.11 0.61 -0.51 4.44 4.63 2jviA1 PRO 105 HB2 0.04 0.03 0.07 -0.04 2.28 2.38 2jviA1 PRO 105 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 2jviA1 PRO 105 HG2 0.17 0.00 0.11 -0.04 2.03 2.27 2jviA1 PRO 105 HG3 -0.21 0.09 0.07 -0.04 2.03 1.94 2jviA1 PRO 105 HD2 0.17 -0.11 0.01 -0.04 3.68 3.71 2jviA1 PRO 105 HD3 -0.04 0.13 0.09 -0.04 3.65 3.80 2jviA1 PHE 106 H -0.19 0.39 0.21 -0.55 8.34 8.19 2jviA1 PHE 106 HA 0.08 0.15 0.86 -0.75 4.62 4.96 2jviA1 PHE 106 HB2 -0.12 -0.15 0.05 -0.04 3.15 2.89 2jviA1 PHE 106 HB3 0.04 0.21 -0.12 -0.04 3.06 3.15 2jviA1 PHE 106 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 2jviA1 PHE 106 HE2 -0.04 0.00 0.04 -0.04 7.38 7.34 2jviA1 PHE 106 HZ -0.04 -0.02 0.03 -0.04 7.32 7.25 2jviA1 ASP 107 H 0.12 0.20 0.09 -0.55 8.40 8.27 2jviA1 ASP 107 HA -0.06 0.22 0.41 -0.75 4.63 4.45 2jviA1 ASP 107 HB2 0.06 0.12 0.12 -0.04 2.71 2.97 2jviA1 ASP 107 HB3 0.07 -0.43 0.07 -0.04 2.70 2.37 2jviA1 ILE 108 H 0.25 0.06 -0.86 -0.55 8.25 7.15 2jviA1 ILE 108 HA 0.27 0.04 0.29 -0.75 4.18 4.03 2jviA1 ILE 108 HB 0.07 0.08 -0.03 -0.04 1.89 1.97 2jviA1 ILE 108 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 2jviA1 ILE 108 HG13 0.20 -0.03 0.01 -0.04 1.21 1.35 2jviA1 ILE 108 HG23 0.02 0.12 0.17 -0.04 0.93 1.21 2jviA1 ILE 108 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 2jviA1 ASP 109 H 0.05 0.88 -0.38 -0.55 8.40 8.40 2jviA1 ASP 109 HA 0.08 0.12 0.31 -0.75 4.63 4.40 2jviA1 ASP 109 HB2 0.08 0.10 0.12 -0.04 2.71 2.96 2jviA1 ASP 109 HB3 0.09 -0.00 0.06 -0.04 2.70 2.81 2jviA1 GLU 110 H 0.09 0.03 -0.34 -0.55 8.60 7.83 2jviA1 GLU 110 HA 0.15 0.18 0.38 -0.75 4.29 4.25 2jviA1 GLU 110 HB2 0.23 0.12 0.04 -0.04 2.09 2.44 2jviA1 GLU 110 HB3 0.14 0.06 0.07 -0.04 1.99 2.22 2jviA1 GLU 110 HG2 0.11 -0.26 0.07 -0.04 2.34 2.21 2jviA1 GLU 110 HG3 0.03 0.09 -0.17 -0.04 2.34 2.25 2jviA1 ILE 111 H -0.02 0.13 -0.61 -0.55 8.25 7.20 2jviA1 ILE 111 HA -0.33 0.13 0.47 -0.75 4.18 3.70 2jviA1 ILE 111 HB -0.04 0.15 0.09 -0.04 1.89 2.05 2jviA1 ILE 111 HG12 -2.14 0.04 -0.07 -0.04 1.49 -0.73 2jviA1 ILE 111 HG13 -0.31 -0.21 -0.04 -0.04 1.21 0.61 2jviA1 ILE 111 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 2jviA1 ILE 111 HD13 -0.44 0.02 -0.02 -0.04 0.88 0.40 2jviA1 ARG 112 H 0.15 0.46 0.01 -0.55 8.46 8.52 2jviA1 ARG 112 HA 0.38 0.07 0.49 -0.75 4.34 4.54 2jviA1 ARG 112 HB2 0.25 0.06 0.02 -0.04 1.90 2.19 2jviA1 ARG 112 HB3 0.18 -0.02 0.03 -0.04 1.80 1.95 2jviA1 ARG 112 HG2 0.07 0.00 -0.02 -0.04 1.67 1.69 2jviA1 ARG 112 HG3 0.10 0.02 0.19 -0.04 1.67 1.94 2jviA1 ARG 112 HD2 0.06 0.07 -0.64 -0.04 3.22 2.68 2jviA1 ARG 112 HD3 0.08 -0.01 -0.08 -0.04 3.22 3.18 2jviA1 ASP 113 H 0.11 0.55 -0.20 -0.55 8.40 8.30 2jviA1 ASP 113 HA -0.00 0.06 0.36 -0.75 4.63 4.30 2jviA1 ASP 113 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 2jviA1 ASP 113 HB3 0.12 -0.06 0.13 -0.04 2.70 2.84 2jviA1 ALA 114 H 0.14 0.28 -0.46 -0.55 8.40 7.82 2jviA1 ALA 114 HA 0.16 0.05 0.31 -0.75 4.34 4.11 2jviA1 ALA 114 HB3 0.36 0.04 0.09 -0.04 1.41 1.86 2jviA1 VAL 115 H 0.04 0.43 -0.24 -0.55 8.24 7.92 2jviA1 VAL 115 HA 0.05 0.02 0.22 -0.75 4.13 3.66 2jviA1 VAL 115 HB -0.59 0.02 -0.01 -0.04 2.12 1.50 2jviA1 VAL 115 HG13 -0.79 0.05 -0.01 -0.04 0.97 0.18 2jviA1 VAL 115 HG23 -0.11 0.00 0.09 -0.04 0.95 0.89 2jviA1 LYS 116 H 0.14 0.45 -0.23 -0.55 8.42 8.23 2jviA1 LYS 116 HA 0.17 0.09 0.29 -0.75 4.32 4.12 2jviA1 LYS 116 HB2 0.10 -0.10 0.08 -0.04 1.87 1.90 2jviA1 LYS 116 HB3 0.05 0.13 0.14 -0.04 1.79 2.07 2jviA1 LYS 116 HG2 0.05 0.06 -0.52 -0.04 1.46 1.01 2jviA1 LYS 116 HG3 0.05 -0.05 -0.14 -0.04 1.46 1.27 2jviA1 LYS 116 HD2 0.00 0.03 -0.13 -0.04 1.69 1.55 2jviA1 LYS 116 HD3 -0.06 -0.07 -0.06 -0.04 1.68 1.46 2jviA1 LYS 116 HE2 -0.04 0.08 0.12 -0.04 2.99 3.11 2jviA1 LYS 116 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 2jviA1 LYS 117 H 0.05 0.56 -0.13 -0.55 8.42 8.34 2jviA1 LYS 117 HA -0.02 0.04 0.25 -0.75 4.32 3.83 2jviA1 LYS 117 HB2 -0.13 -0.05 0.06 -0.04 1.87 1.71 2jviA1 LYS 117 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.69 2jviA1 LYS 117 HG2 0.02 0.28 0.22 -0.04 1.46 1.94 2jviA1 LYS 117 HG3 -0.21 0.02 -0.10 -0.04 1.46 1.13 2jviA1 LYS 117 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.47 2jviA1 LYS 117 HD3 -0.01 -0.03 -0.14 -0.04 1.68 1.46 2jviA1 LYS 117 HE2 0.11 -0.08 -0.27 -0.04 2.99 2.70 2jviA1 LYS 117 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 2jviA1 TYR 118 H 0.16 0.26 -0.71 -0.55 8.29 7.45 2jviA1 TYR 118 HA 0.02 0.11 0.88 -0.75 4.56 4.81 2jviA1 TYR 118 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 2jviA1 TYR 118 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.86 2jviA1 TYR 118 HD2 0.02 0.11 -0.07 -0.04 7.15 7.16 2jviA1 TYR 118 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 2jviA1 LEU 119 H 0.20 0.60 -0.04 -0.55 8.37 8.59 2jviA1 LEU 119 HA 0.07 0.15 0.59 -0.75 4.35 4.40 2jviA1 LEU 119 HB2 0.14 -0.00 -0.19 -0.04 1.64 1.55 2jviA1 LEU 119 HB3 0.21 -0.11 0.13 -0.04 1.64 1.83 2jviA1 LEU 119 HG 0.06 -0.09 0.00 -0.04 1.64 1.57 2jviA1 LEU 119 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.58 2jviA1 LEU 119 HD23 0.04 0.03 0.08 -0.04 0.89 0.99 2jviA1 PRO 120 HA 0.03 -0.08 0.56 -0.51 4.44 4.43 2jviA1 PRO 120 HB2 0.07 -0.01 -0.14 -0.04 2.28 2.17 2jviA1 PRO 120 HB3 0.05 0.11 -0.11 -0.04 2.02 2.02 2jviA1 PRO 120 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2jviA1 PRO 120 HG3 0.02 0.02 -0.03 -0.04 2.03 2.00 2jviA1 PRO 120 HD2 0.02 0.03 0.12 -0.04 3.68 3.80 2jviA1 PRO 120 HD3 0.04 0.20 -0.12 -0.04 3.65 3.72 2jviA1 LEU 121 H -0.07 0.01 0.07 -0.55 8.37 7.84 2jviA1 LEU 121 HA -0.02 0.24 0.85 -0.75 4.35 4.66 2jviA1 LEU 121 HB2 -0.14 0.07 -0.16 -0.04 1.64 1.37 2jviA1 LEU 121 HB3 -0.16 -0.16 0.06 -0.04 1.64 1.33 2jviA1 LEU 121 HG -0.03 -0.00 -0.18 -0.04 1.64 1.39 2jviA1 LEU 121 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.83 2jviA1 LEU 121 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.75 2jviA1 LYS 122 H -0.02 -0.05 0.11 -0.55 8.42 7.91 2jviA1 LYS 122 HA 0.14 0.15 0.88 -0.75 4.32 4.74 2jviA1 LYS 122 HB2 -0.00 0.35 0.28 -0.04 1.87 2.46 2jviA1 LYS 122 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2jviA1 LYS 122 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 2jviA1 LYS 122 HG3 0.02 -0.06 -0.42 -0.04 1.46 0.96 2jviA1 LYS 122 HD2 0.01 -0.04 0.00 -0.04 1.69 1.63 2jviA1 LYS 122 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 2jviA1 LYS 122 HE2 -0.01 -0.01 0.07 -0.04 2.99 2.99 2jviA1 LYS 122 HE3 0.00 0.21 0.11 -0.04 2.99 3.26 2jviA1 SER 123 H -0.01 0.51 0.28 -0.55 8.46 8.69 2jviA1 SER 123 HA 0.02 -0.07 0.42 -0.75 4.49 4.10 2jviA1 SER 123 HB2 -0.02 -0.09 0.11 -0.04 3.95 3.91 2jviA1 SER 123 HB3 0.03 -0.08 -0.05 -0.04 3.93 3.78 2jviA1 ASN 124 H -0.01 0.02 0.12 -0.55 8.53 8.12 2jviA1 ASN 124 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 2jviA1 ASN 124 HB2 -0.10 0.31 0.06 -0.04 2.88 3.12 2jviA1 ASN 124 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 2jviA1 ASN 124 HD21 -0.33 0.26 -0.30 -0.04 7.03 6.62 2jviA1 ASN 124 HD22 -0.19 -0.05 -0.07 -0.04 7.74 7.39 2jviA1 LEU 125 H -0.01 0.25 0.19 -0.55 8.37 8.24 2jviA1 LEU 125 HA -0.01 0.10 0.48 -0.75 4.35 4.17 2jviA1 LEU 125 HB2 0.03 0.10 -0.52 -0.04 1.64 1.21 2jviA1 LEU 125 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.51 2jviA1 LEU 125 HG 0.01 -0.07 -0.03 -0.04 1.64 1.50 2jviA1 LEU 125 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2jviA1 LEU 125 HD23 -0.00 0.02 0.07 -0.04 0.89 0.94 2jviA1 GLU 126 H 0.08 0.17 0.09 -0.55 8.60 8.39 2jviA1 GLU 126 HA -0.22 0.17 0.95 -0.75 4.29 4.44 2jviA1 GLU 126 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.13 2jviA1 GLU 126 HB3 -0.13 -0.01 0.05 -0.04 1.99 1.86 2jviA1 GLU 126 HG2 -0.09 0.08 -0.10 -0.04 2.34 2.20 2jviA1 GLU 126 HG3 -0.02 -0.08 -0.39 -0.04 2.34 1.81 2jviA1 HIS 127 H -0.21 0.17 0.03 -0.55 8.41 7.86 2jviA1 HIS 127 HA 0.11 0.08 0.31 -0.75 4.63 4.37 2jviA1 HIS 127 HB2 0.10 0.16 -0.14 -0.04 3.26 3.34 2jviA1 HIS 127 HB3 0.13 -0.08 0.12 -0.04 3.20 3.32 2jviA1 HIS 127 HD2 0.06 0.05 0.03 -0.04 6.97 7.07 2jviA1 HIS 127 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 2jviA1 HIS 128 H 0.39 0.10 0.09 -0.55 8.41 8.45 2jviA1 HIS 128 HA 0.08 0.22 0.95 -0.75 4.63 5.13 2jviA1 HIS 128 HB2 0.06 -0.07 0.20 -0.04 3.26 3.42 2jviA1 HIS 128 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 2jviA1 HIS 128 HD2 0.09 -0.16 -0.07 -0.04 6.97 6.79 2jviA1 HIS 128 HE1 0.00 -0.06 -0.23 -0.04 7.75 7.42 2jviA1 HIS 129 H 0.01 0.30 0.02 -0.55 8.41 8.20 2jviA1 HIS 129 HA 0.12 0.19 0.93 -0.75 4.63 5.12 2jviA1 HIS 129 HB2 0.15 -0.22 0.16 -0.04 3.26 3.31 2jviA1 HIS 129 HB3 0.13 0.03 -0.09 -0.04 3.20 3.23 2jviA1 HIS 129 HD2 0.22 -0.30 0.01 -0.04 6.97 6.86 2jviA1 HIS 129 HE1 0.05 -0.14 0.01 -0.04 7.75 7.63 2jviA1 HIS 130 H 0.34 0.07 0.14 -0.55 8.41 8.42 2jviA1 HIS 130 HA 0.04 0.12 0.36 -0.75 4.63 4.40 2jviA1 HIS 130 HB2 0.10 0.01 0.14 -0.04 3.26 3.47 2jviA1 HIS 130 HB3 0.10 -0.06 0.06 -0.04 3.20 3.26 2jviA1 HIS 130 HD2 -0.10 -0.04 -0.14 -0.04 6.97 6.65 2jviA1 HIS 130 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2jviA1 HIS 131 H 0.45 -0.01 -0.02 -0.55 8.41 8.29 2jviA1 HIS 131 HA 0.12 0.04 0.56 -0.75 4.63 4.59 2jviA1 HIS 131 HB2 0.40 0.01 0.06 -0.04 3.26 3.69 2jviA1 HIS 131 HB3 0.18 -0.02 -0.04 -0.04 3.20 3.28 2jviA1 HIS 131 HD2 0.14 -0.02 0.02 -0.04 6.97 7.06 2jviA1 HIS 131 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 2jviA1 HIS 132 H 0.17 0.07 0.06 -0.55 8.41 8.16 2jviA1 HIS 132 HA -0.12 0.25 0.41 -0.75 4.63 4.42 2jviA1 HIS 132 HB2 0.03 -0.04 0.09 -0.04 3.26 3.29 2jviA1 HIS 132 HB3 0.01 -0.01 0.06 -0.04 3.20 3.21 2jviA1 HIS 132 HD2 -0.08 0.19 -0.17 -0.04 6.97 6.86 2jviA1 HIS 132 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63