============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 7 0.900 47.982 -27.826 62.806 -99.200 -91.000 TYR 10 0.840 40.510 -21.474 49.805 -99.200 -91.000 HIS 28 0.900 38.079 -13.855 67.127 -99.200 -91.000 PHE 31 1.000 34.290 -19.910 61.194 -99.200 -91.000 PHE 34 1.000 32.740 -24.207 65.307 -99.200 -91.000 PHE 53 1.000 44.217 -18.988 52.826 -99.200 -91.000 PHE 56 1.000 39.542 -22.573 63.848 -99.200 -91.000 PHE 72 1.000 25.907 -19.127 60.022 -99.200 -91.000 PHE 74 1.000 30.268 -13.859 58.214 -99.200 -91.000 TYR 75 0.840 29.040 -9.305 56.825 -99.200 -91.000 TYR 83 0.840 40.255 -30.006 56.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vc5A1 PRO 4 HA 0.03 -0.03 0.21 -0.51 4.44 4.14 1vc5A1 PRO 4 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1vc5A1 PRO 4 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 1vc5A1 PRO 4 HG2 0.02 -0.00 0.03 -0.04 2.03 2.03 1vc5A1 PRO 4 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 1vc5A1 PRO 4 HD2 0.02 0.00 0.05 -0.04 3.68 3.71 1vc5A1 PRO 4 HD3 0.02 -0.01 0.02 -0.04 3.65 3.64 1vc5A1 GLU 5 H 0.04 0.24 0.11 -0.55 8.60 8.44 1vc5A1 GLU 5 HA 0.08 0.08 0.85 -0.75 4.29 4.55 1vc5A1 THR 6 H 0.15 0.06 0.13 -0.55 8.28 8.06 1vc5A1 THR 6 HA 0.05 0.16 0.79 -0.75 4.39 4.64 1vc5A1 THR 6 HB 0.11 0.15 -0.16 -0.04 4.32 4.38 1vc5A1 THR 6 HG23 0.03 -0.05 0.05 -0.04 1.22 1.22 1vc5A1 ARG 7 H 0.00 0.11 0.11 -0.55 8.46 8.12 1vc5A1 ARG 7 HA -0.08 0.12 0.51 -0.75 4.34 4.14 1vc5A1 ARG 7 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.85 1vc5A1 ARG 7 HB3 -0.08 0.05 0.00 -0.04 1.80 1.74 1vc5A1 ARG 7 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1vc5A1 ARG 7 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1vc5A1 ARG 7 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1vc5A1 ARG 7 HD3 -0.04 0.04 0.03 -0.04 3.22 3.22 1vc5A1 PRO 8 HA -2.15 0.00 0.36 -0.51 4.44 2.14 1vc5A1 PRO 8 HB2 -0.28 -0.03 0.15 -0.04 2.28 2.08 1vc5A1 PRO 8 HB3 -0.44 0.03 0.05 -0.04 2.02 1.63 1vc5A1 PRO 8 HG2 -0.15 0.01 0.08 -0.04 2.03 1.93 1vc5A1 PRO 8 HG3 -0.22 0.07 0.09 -0.04 2.03 1.93 1vc5A1 PRO 8 HD2 -0.15 0.06 0.17 -0.04 3.68 3.72 1vc5A1 PRO 8 HD3 -0.14 0.18 0.23 -0.04 3.65 3.88 1vc5A1 ASN 9 H -0.51 0.08 0.24 -0.55 8.53 7.80 1vc5A1 ASN 9 HA 0.00 0.14 0.76 -0.75 4.76 4.90 1vc5A1 ASN 9 HB2 0.06 0.35 0.11 -0.04 2.88 3.36 1vc5A1 ASN 9 HB3 0.20 0.04 0.16 -0.04 2.79 3.15 1vc5A1 ASN 9 HD21 0.06 -0.19 -0.43 -0.04 7.03 6.43 1vc5A1 ASN 9 HD22 0.04 0.21 -0.21 -0.04 7.74 7.74 1vc5A1 HIS 10 H 0.29 0.08 0.16 -0.55 8.41 8.40 1vc5A1 HIS 10 HA 0.12 0.12 0.53 -0.75 4.63 4.64 1vc5A1 HIS 10 HB2 0.08 -0.16 0.19 -0.04 3.26 3.32 1vc5A1 HIS 10 HB3 0.11 0.17 0.09 -0.04 3.20 3.52 1vc5A1 HIS 10 HD2 0.08 0.34 0.12 -0.04 6.97 7.46 1vc5A1 HIS 10 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 1vc5A1 THR 11 H 0.24 0.02 -0.01 -0.55 8.28 7.99 1vc5A1 THR 11 HA 0.29 0.25 0.92 -0.75 4.39 5.09 1vc5A1 THR 11 HB 0.25 0.00 0.04 -0.04 4.32 4.57 1vc5A1 THR 11 HG23 0.30 0.02 -0.37 -0.04 1.22 1.12 1vc5A1 ILE 12 H 0.28 0.48 0.20 -0.55 8.25 8.66 1vc5A1 ILE 12 HA 0.18 0.10 1.10 -0.75 4.18 4.82 1vc5A1 ILE 12 HB 0.01 0.09 -0.05 -0.04 1.89 1.90 1vc5A1 ILE 12 HG12 0.38 -0.00 0.04 -0.04 1.49 1.86 1vc5A1 ILE 12 HG13 0.28 -0.03 0.30 -0.04 1.21 1.72 1vc5A1 ILE 12 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.72 1vc5A1 ILE 12 HD13 0.29 0.00 -0.06 -0.04 0.88 1.07 1vc5A1 TYR 13 H 0.20 0.17 -0.17 -0.55 8.29 7.94 1vc5A1 TYR 13 HA -0.41 0.11 0.66 -0.75 4.56 4.17 1vc5A1 TYR 13 HB2 -0.01 -0.13 -0.06 -0.04 3.06 2.81 1vc5A1 TYR 13 HB3 -0.02 0.07 -0.19 -0.04 2.98 2.80 1vc5A1 TYR 13 HD2 -0.64 -0.02 -0.06 -0.04 7.15 6.39 1vc5A1 TYR 13 HE2 -0.11 0.00 -0.09 -0.04 6.85 6.61 1vc5A1 ILE 14 H -0.42 0.45 0.38 -0.55 8.25 8.11 1vc5A1 ILE 14 HA -0.32 0.16 0.98 -0.75 4.18 4.25 1vc5A1 ILE 14 HB -0.18 -0.01 -0.05 -0.04 1.89 1.61 1vc5A1 ILE 14 HG12 -0.20 -0.03 -0.28 -0.04 1.49 0.94 1vc5A1 ILE 14 HG13 -0.16 0.09 -0.17 -0.04 1.21 0.93 1vc5A1 ILE 14 HG23 -0.28 -0.02 -0.00 -0.04 0.93 0.59 1vc5A1 ILE 14 HD13 -0.17 -0.01 -0.11 -0.04 0.88 0.56 1vc5A1 ASN 15 H -0.33 0.89 0.36 -0.55 8.53 8.91 1vc5A1 ASN 15 HA -0.27 0.17 0.96 -0.75 4.76 4.86 1vc5A1 ASN 15 HB2 -0.20 -0.03 0.07 -0.04 2.88 2.68 1vc5A1 ASN 15 HB3 -0.86 -0.06 -0.19 -0.04 2.79 1.64 1vc5A1 ASN 15 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 1vc5A1 ASN 15 HD22 0.00 -0.03 0.00 -0.04 7.74 7.68 1vc5A1 ASN 16 H -0.07 0.14 0.17 -0.55 8.53 8.22 1vc5A1 ASN 16 HA -0.02 -0.01 0.38 -0.75 4.76 4.36 1vc5A1 ASN 16 HB2 -0.03 -0.09 -0.07 -0.04 2.88 2.65 1vc5A1 ASN 16 HB3 -0.03 0.13 0.39 -0.04 2.79 3.24 1vc5A1 ASN 16 HD21 0.00 -0.04 0.05 -0.04 7.03 7.01 1vc5A1 ASN 16 HD22 -0.00 -0.04 0.08 -0.04 7.74 7.74 1vc5A1 LEU 17 H -0.04 0.54 0.02 -0.55 8.37 8.35 1vc5A1 LEU 17 HA 0.07 0.18 0.50 -0.75 4.35 4.35 1vc5A1 LEU 17 HB2 0.01 0.01 -0.20 -0.04 1.64 1.41 1vc5A1 LEU 17 HB3 0.11 -0.08 -0.02 -0.04 1.64 1.60 1vc5A1 LEU 17 HG -0.08 0.01 -0.37 -0.04 1.64 1.17 1vc5A1 LEU 17 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.49 1vc5A1 LEU 17 HD23 0.01 0.00 -0.18 -0.04 0.89 0.69 1vc5A1 ASN 18 H 0.13 0.15 0.08 -0.55 8.53 8.35 1vc5A1 ASN 18 HA 0.01 0.07 0.55 -0.75 4.76 4.63 1vc5A1 ASN 18 HB2 0.09 0.20 0.18 -0.04 2.88 3.30 1vc5A1 ASN 18 HB3 -0.05 -0.10 0.11 -0.04 2.79 2.70 1vc5A1 ASN 18 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.95 1vc5A1 ASN 18 HD22 0.05 0.40 0.20 -0.04 7.74 8.35 1vc5A1 GLU 19 H -0.01 0.16 0.23 -0.55 8.60 8.43 1vc5A1 GLU 19 HA -0.01 0.13 0.52 -0.75 4.29 4.17 1vc5A1 GLU 19 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 1vc5A1 GLU 19 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 1vc5A1 GLU 19 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1vc5A1 GLU 19 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.33 1vc5A1 LYS 20 H -0.05 0.03 -0.01 -0.55 8.42 7.85 1vc5A1 LYS 20 HA -0.05 0.08 0.32 -0.75 4.32 3.91 1vc5A1 ILE 21 H -0.14 0.05 -0.50 -0.55 8.25 7.12 1vc5A1 ILE 21 HA -0.20 -0.03 0.46 -0.75 4.18 3.66 1vc5A1 ILE 21 HB -0.19 0.16 -0.01 -0.04 1.89 1.80 1vc5A1 ILE 21 HG12 -0.33 -0.08 -0.04 -0.04 1.49 1.00 1vc5A1 ILE 21 HG13 -1.04 0.02 -0.01 -0.04 1.21 0.14 1vc5A1 ILE 21 HG23 -0.33 0.02 -0.06 -0.04 0.93 0.52 1vc5A1 ILE 21 HD13 -0.64 0.00 -0.06 -0.04 0.88 0.14 1vc5A1 LYS 22 H -0.10 0.03 0.16 -0.55 8.42 7.96 1vc5A1 LYS 22 HA -0.03 0.20 0.47 -0.75 4.32 4.20 1vc5A1 LYS 22 HB2 -0.03 -0.14 0.04 -0.04 1.87 1.70 1vc5A1 LYS 22 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 1vc5A1 LYS 22 HG2 -0.05 0.11 0.12 -0.04 1.46 1.59 1vc5A1 LYS 22 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 1vc5A1 LYS 22 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 1vc5A1 LYS 22 HD3 -0.02 -0.06 0.06 -0.04 1.68 1.62 1vc5A1 LYS 22 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1vc5A1 LYS 22 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 1vc5A1 LYS 23 H -0.01 0.15 0.14 -0.55 8.42 8.15 1vc5A1 LYS 23 HA 0.01 0.19 0.28 -0.75 4.32 4.05 1vc5A1 LYS 23 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1vc5A1 LYS 23 HB3 0.00 -0.10 0.17 -0.04 1.79 1.83 1vc5A1 LYS 23 HG2 0.02 -0.04 -0.15 -0.04 1.46 1.24 1vc5A1 LYS 23 HG3 0.02 0.05 -0.16 -0.04 1.46 1.33 1vc5A1 LYS 23 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1vc5A1 LYS 23 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1vc5A1 LYS 23 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 1vc5A1 LYS 23 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1vc5A1 ASP 24 H 0.01 0.13 0.05 -0.55 8.40 8.03 1vc5A1 ASP 24 HA 0.02 0.11 0.32 -0.75 4.63 4.32 1vc5A1 ASP 24 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1vc5A1 ASP 24 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 1vc5A1 GLU 25 H 0.01 0.04 -0.43 -0.55 8.60 7.67 1vc5A1 GLU 25 HA 0.05 0.12 0.50 -0.75 4.29 4.21 1vc5A1 GLU 25 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 1vc5A1 GLU 25 HB3 -0.02 0.07 0.00 -0.04 1.99 2.00 1vc5A1 GLU 25 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 1vc5A1 GLU 25 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1vc5A1 LEU 26 H 0.04 0.52 -0.13 -0.55 8.37 8.25 1vc5A1 LEU 26 HA 0.26 0.01 0.47 -0.75 4.35 4.34 1vc5A1 LEU 26 HB2 0.05 0.00 0.01 -0.04 1.64 1.66 1vc5A1 LEU 26 HB3 0.05 0.17 0.10 -0.04 1.64 1.93 1vc5A1 LEU 26 HG 0.12 -0.07 -0.27 -0.04 1.64 1.39 1vc5A1 LEU 26 HD13 0.39 -0.02 -0.04 -0.04 0.93 1.22 1vc5A1 LEU 26 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 1vc5A1 LYS 27 H 0.06 0.61 -0.11 -0.55 8.42 8.42 1vc5A1 LYS 27 HA 0.04 0.02 0.36 -0.75 4.32 3.99 1vc5A1 LYS 27 HB2 0.03 0.16 0.05 -0.04 1.87 2.07 1vc5A1 LYS 27 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 1vc5A1 LYS 27 HG2 0.00 -0.03 0.07 -0.04 1.46 1.45 1vc5A1 LYS 27 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.32 1vc5A1 LYS 27 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1vc5A1 LYS 27 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1vc5A1 LYS 27 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1vc5A1 LYS 27 HE3 -0.01 0.07 0.11 -0.04 2.99 3.11 1vc5A1 LYS 28 H 0.09 0.23 -0.64 -0.55 8.42 7.55 1vc5A1 LYS 28 HA 0.08 0.12 0.78 -0.75 4.32 4.54 1vc5A1 LYS 28 HB2 0.06 0.22 0.17 -0.04 1.87 2.28 1vc5A1 LYS 28 HB3 0.09 0.02 -0.00 -0.04 1.79 1.86 1vc5A1 LYS 28 HG2 0.05 -0.01 0.01 -0.04 1.46 1.46 1vc5A1 LYS 28 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 1vc5A1 LYS 28 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 1vc5A1 LYS 28 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1vc5A1 LYS 28 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1vc5A1 LYS 28 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 1vc5A1 SER 29 H 0.20 0.44 0.06 -0.55 8.46 8.61 1vc5A1 SER 29 HA 0.21 0.06 0.45 -0.75 4.49 4.46 1vc5A1 SER 29 HB2 0.49 0.03 0.09 -0.04 3.95 4.52 1vc5A1 SER 29 HB3 0.18 -0.02 0.05 -0.04 3.93 4.11 1vc5A1 LEU 30 H 0.22 0.52 -0.14 -0.55 8.37 8.43 1vc5A1 LEU 30 HA -0.15 0.12 0.49 -0.75 4.35 4.05 1vc5A1 LEU 30 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 1vc5A1 LEU 30 HB3 -0.32 -0.03 -0.10 -0.04 1.64 1.15 1vc5A1 LEU 30 HG 0.08 0.01 -0.01 -0.04 1.64 1.68 1vc5A1 LEU 30 HD13 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1vc5A1 LEU 30 HD23 -0.57 0.00 -0.08 -0.04 0.89 0.21 1vc5A1 HIS 31 H 0.18 0.21 -0.40 -0.55 8.41 7.85 1vc5A1 HIS 31 HA 0.08 -0.00 0.41 -0.75 4.63 4.36 1vc5A1 HIS 31 HB2 0.02 0.05 0.13 -0.04 3.26 3.41 1vc5A1 HIS 31 HB3 0.05 0.18 0.14 -0.04 3.20 3.53 1vc5A1 HIS 31 HD2 0.04 0.04 -0.14 -0.04 6.97 6.87 1vc5A1 HIS 31 HE1 0.01 0.00 0.04 -0.04 7.75 7.76 1vc5A1 ALA 32 H 0.20 0.37 -0.32 -0.55 8.40 8.11 1vc5A1 ALA 32 HA 0.09 0.03 0.41 -0.75 4.34 4.10 1vc5A1 ALA 32 HB3 0.14 0.04 0.10 -0.04 1.41 1.66 1vc5A1 ILE 33 H 0.20 0.29 -0.48 -0.55 8.25 7.71 1vc5A1 ILE 33 HA 0.06 0.18 0.87 -0.75 4.18 4.54 1vc5A1 ILE 33 HB 0.17 -0.01 0.15 -0.04 1.89 2.15 1vc5A1 ILE 33 HG12 0.29 0.10 0.07 -0.04 1.49 1.91 1vc5A1 ILE 33 HG13 0.41 0.18 -0.03 -0.04 1.21 1.73 1vc5A1 ILE 33 HG23 0.27 -0.01 -0.09 -0.04 0.93 1.07 1vc5A1 ILE 33 HD13 0.26 -0.02 -0.02 -0.04 0.88 1.06 1vc5A1 PHE 34 H 0.20 0.22 -0.18 -0.55 8.34 8.02 1vc5A1 PHE 34 HA 0.24 0.19 0.95 -0.75 4.62 5.24 1vc5A1 PHE 34 HB2 0.04 0.24 0.05 -0.04 3.15 3.44 1vc5A1 PHE 34 HB3 0.18 -0.12 0.06 -0.04 3.06 3.14 1vc5A1 PHE 34 HD2 0.25 -0.05 -0.15 -0.04 7.28 7.29 1vc5A1 PHE 34 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.27 1vc5A1 PHE 34 HZ -0.06 0.04 -0.03 -0.04 7.32 7.23 1vc5A1 SER 35 H -0.06 0.31 -0.06 -0.55 8.46 8.10 1vc5A1 SER 35 HA -0.04 0.11 0.59 -0.75 4.49 4.40 1vc5A1 SER 35 HB2 -0.17 -0.06 0.20 -0.04 3.95 3.88 1vc5A1 SER 35 HB3 -0.80 0.00 0.15 -0.04 3.93 3.24 1vc5A1 ARG 36 H -0.10 0.11 -0.65 -0.55 8.46 7.27 1vc5A1 ARG 36 HA -0.13 0.20 0.79 -0.75 4.34 4.45 1vc5A1 ARG 36 HB2 -0.33 -0.00 -0.01 -0.04 1.90 1.52 1vc5A1 ARG 36 HB3 -0.23 0.04 -0.18 -0.04 1.80 1.39 1vc5A1 ARG 36 HG2 -0.56 -0.05 -0.22 -0.04 1.67 0.80 1vc5A1 ARG 36 HG3 -1.30 0.01 -0.20 -0.04 1.67 0.14 1vc5A1 ARG 36 HD2 -0.35 -0.03 -0.08 -0.04 3.22 2.71 1vc5A1 ARG 36 HD3 -0.31 0.04 -0.12 -0.04 3.22 2.79 1vc5A1 PHE 37 H -0.02 0.13 0.08 -0.55 8.34 7.97 1vc5A1 PHE 37 HA -0.06 0.13 0.56 -0.75 4.62 4.49 1vc5A1 PHE 37 HB2 -0.06 0.03 0.09 -0.04 3.15 3.17 1vc5A1 PHE 37 HB3 -0.21 0.07 0.05 -0.04 3.06 2.94 1vc5A1 PHE 37 HD2 -0.18 0.01 0.01 -0.04 7.28 7.08 1vc5A1 PHE 37 HE2 -0.42 0.07 0.02 -0.04 7.38 7.00 1vc5A1 PHE 37 HZ -0.31 0.02 -0.04 -0.04 7.32 6.95 1vc5A1 GLY 38 H 0.34 0.29 0.03 -0.55 8.43 8.55 1vc5A1 GLY 38 HA2 0.15 0.11 0.29 -0.51 4.01 4.04 1vc5A1 GLY 38 HA3 0.28 -0.04 0.32 -0.51 4.01 4.05 1vc5A1 GLN 39 H 0.16 0.10 0.11 -0.55 8.47 8.29 1vc5A1 GLN 39 HA 0.10 0.12 0.49 -0.75 4.36 4.31 1vc5A1 GLN 39 HB2 0.09 -0.00 0.13 -0.04 2.15 2.32 1vc5A1 GLN 39 HB3 0.09 -0.08 0.15 -0.04 2.02 2.14 1vc5A1 GLN 39 HG2 0.07 0.14 -0.11 -0.04 2.40 2.46 1vc5A1 GLN 39 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 1vc5A1 GLN 39 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 1vc5A1 GLN 39 HE22 0.05 0.03 -0.11 -0.04 7.69 7.62 1vc5A1 ILE 40 H 0.05 0.20 0.24 -0.55 8.25 8.19 1vc5A1 ILE 40 HA -0.24 0.13 0.66 -0.75 4.18 3.97 1vc5A1 ILE 40 HB 0.09 -0.00 0.08 -0.04 1.89 2.02 1vc5A1 ILE 40 HG12 -0.71 -0.03 -0.13 -0.04 1.49 0.58 1vc5A1 ILE 40 HG13 -0.31 0.06 -0.07 -0.04 1.21 0.85 1vc5A1 ILE 40 HG23 -0.13 -0.00 -0.24 -0.04 0.93 0.52 1vc5A1 ILE 40 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 1vc5A1 LEU 41 H -0.05 0.48 0.22 -0.55 8.37 8.48 1vc5A1 LEU 41 HA 0.01 0.12 0.58 -0.75 4.35 4.31 1vc5A1 LEU 41 HB2 0.01 -0.08 0.08 -0.04 1.64 1.60 1vc5A1 LEU 41 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1vc5A1 LEU 41 HG 0.05 0.03 -0.16 -0.04 1.64 1.52 1vc5A1 LEU 41 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1vc5A1 LEU 41 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1vc5A1 ASP 42 H -0.03 0.18 0.14 -0.55 8.40 8.14 1vc5A1 ASP 42 HA -0.02 0.11 0.40 -0.75 4.63 4.36 1vc5A1 ASP 42 HB2 -0.01 0.15 -0.18 -0.04 2.71 2.63 1vc5A1 ASP 42 HB3 -0.00 -0.12 -0.05 -0.04 2.70 2.49 1vc5A1 ILE 43 H -0.02 0.22 0.15 -0.55 8.25 8.05 1vc5A1 ILE 43 HA 0.00 0.31 1.08 -0.75 4.18 4.81 1vc5A1 ILE 43 HB -0.01 0.04 0.14 -0.04 1.89 2.02 1vc5A1 ILE 43 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.29 1vc5A1 ILE 43 HG13 -0.04 -0.13 -0.15 -0.04 1.21 0.86 1vc5A1 ILE 43 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1vc5A1 ILE 43 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1vc5A1 LEU 44 H 0.10 0.55 0.33 -0.55 8.37 8.80 1vc5A1 LEU 44 HA 0.05 0.16 0.94 -0.75 4.35 4.75 1vc5A1 LEU 44 HB2 0.20 -0.06 0.21 -0.04 1.64 1.95 1vc5A1 LEU 44 HB3 0.07 0.02 -0.01 -0.04 1.64 1.69 1vc5A1 LEU 44 HG 0.04 0.04 -0.04 -0.04 1.64 1.64 1vc5A1 LEU 44 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.78 1vc5A1 LEU 44 HD23 0.01 0.02 -0.21 -0.04 0.89 0.66 1vc5A1 VAL 45 H 0.04 0.25 0.14 -0.55 8.24 8.13 1vc5A1 VAL 45 HA 0.06 0.24 0.96 -0.75 4.13 4.64 1vc5A1 VAL 45 HB 0.03 -0.06 0.06 -0.04 2.12 2.10 1vc5A1 VAL 45 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1vc5A1 VAL 45 HG23 0.02 0.00 -0.25 -0.04 0.95 0.69 1vc5A1 SER 46 H 0.06 0.37 0.17 -0.55 8.46 8.51 1vc5A1 SER 46 HA 0.03 0.15 0.91 -0.75 4.49 4.83 1vc5A1 SER 46 HB2 0.06 0.01 -0.08 -0.04 3.95 3.90 1vc5A1 SER 46 HB3 0.08 0.25 -0.01 -0.04 3.93 4.21 1vc5A1 ARG 47 H 0.02 0.10 0.10 -0.55 8.46 8.13 1vc5A1 ARG 47 HA 0.01 0.29 0.87 -0.75 4.34 4.76 1vc5A1 ARG 47 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1vc5A1 ARG 47 HB3 0.00 0.07 0.18 -0.04 1.80 2.01 1vc5A1 ARG 47 HG2 0.01 -0.08 -0.34 -0.04 1.67 1.21 1vc5A1 ARG 47 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1vc5A1 ARG 47 HD2 0.00 0.15 0.00 -0.04 3.22 3.33 1vc5A1 ARG 47 HD3 0.00 -0.06 -0.11 -0.04 3.22 3.01 1vc5A1 SER 48 H 0.03 -0.01 -0.21 -0.55 8.46 7.71 1vc5A1 SER 48 HA 0.01 0.17 0.40 -0.75 4.49 4.32 1vc5A1 SER 48 HB2 0.03 -0.17 -0.00 -0.04 3.95 3.76 1vc5A1 SER 48 HB3 0.02 -0.00 0.16 -0.04 3.93 4.07 1vc5A1 LEU 49 H 0.02 0.09 0.14 -0.55 8.37 8.07 1vc5A1 LEU 49 HA 0.01 0.19 0.44 -0.75 4.35 4.24 1vc5A1 LEU 49 HB2 0.01 0.05 0.13 -0.04 1.64 1.78 1vc5A1 LEU 49 HB3 0.01 -0.11 0.21 -0.04 1.64 1.71 1vc5A1 LEU 49 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1vc5A1 LEU 49 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1vc5A1 LEU 49 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1vc5A1 LYS 50 H 0.02 0.02 0.07 -0.55 8.42 7.98 1vc5A1 LYS 50 HA 0.03 0.25 0.68 -0.75 4.32 4.53 1vc5A1 LYS 50 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1vc5A1 LYS 50 HB3 0.03 0.03 0.06 -0.04 1.79 1.86 1vc5A1 LYS 50 HG2 0.03 -0.09 0.09 -0.04 1.46 1.44 1vc5A1 LYS 50 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.41 1vc5A1 LYS 50 HD2 0.03 0.05 -0.03 -0.04 1.69 1.70 1vc5A1 LYS 50 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1vc5A1 LYS 50 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 1vc5A1 LYS 50 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 1vc5A1 MET 51 H 0.04 -0.11 -0.23 -0.55 8.47 7.62 1vc5A1 MET 51 HA 0.09 0.16 0.27 -0.75 4.52 4.29 1vc5A1 MET 51 HB2 0.05 -0.14 0.01 -0.04 2.15 2.02 1vc5A1 MET 51 HB3 0.07 -0.04 -0.04 -0.04 2.03 1.98 1vc5A1 MET 51 HG2 0.08 0.02 -0.06 -0.04 2.63 2.63 1vc5A1 MET 51 HG3 0.06 -0.02 -0.02 -0.04 2.56 2.54 1vc5A1 MET 51 HE3 0.24 0.02 -0.07 -0.04 2.10 2.25 1vc5A1 ARG 52 H 0.04 0.12 -0.90 -0.55 8.46 7.17 1vc5A1 ARG 52 HA 0.03 0.20 0.58 -0.75 4.34 4.39 1vc5A1 ARG 52 HB2 0.01 -0.05 0.09 -0.04 1.90 1.90 1vc5A1 ARG 52 HB3 0.02 0.22 -0.09 -0.04 1.80 1.91 1vc5A1 ARG 52 HG2 0.02 0.13 -0.09 -0.04 1.67 1.69 1vc5A1 ARG 52 HG3 0.01 -0.06 -0.26 -0.04 1.67 1.32 1vc5A1 ARG 52 HD2 0.01 -0.07 0.01 -0.04 3.22 3.14 1vc5A1 ARG 52 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1vc5A1 GLY 53 H 0.01 0.20 0.10 -0.55 8.43 8.19 1vc5A1 GLY 53 HA2 -0.00 0.10 0.27 -0.51 4.01 3.86 1vc5A1 GLY 53 HA3 -0.00 0.10 0.47 -0.51 4.01 4.07 1vc5A1 GLN 54 H -0.00 0.18 -0.59 -0.55 8.47 7.51 1vc5A1 GLN 54 HA -0.21 0.19 1.11 -0.75 4.36 4.70 1vc5A1 GLN 54 HB2 0.00 -0.03 -0.06 -0.04 2.15 2.02 1vc5A1 GLN 54 HB3 -0.37 0.03 0.09 -0.04 2.02 1.73 1vc5A1 GLN 54 HG2 0.05 -0.05 -0.08 -0.04 2.40 2.28 1vc5A1 GLN 54 HG3 0.01 -0.00 -0.24 -0.04 2.39 2.12 1vc5A1 GLN 54 HE21 0.11 -0.13 0.01 -0.04 6.97 6.92 1vc5A1 GLN 54 HE22 0.07 0.43 -0.24 -0.04 7.69 7.91 1vc5A1 ALA 55 H -0.41 0.69 0.43 -0.55 8.40 8.56 1vc5A1 ALA 55 HA -0.01 0.18 0.55 -0.75 4.34 4.30 1vc5A1 ALA 55 HB3 -0.10 -0.00 -0.03 -0.04 1.41 1.24 1vc5A1 PHE 56 H 0.15 0.40 0.26 -0.55 8.34 8.60 1vc5A1 PHE 56 HA 0.04 0.25 0.97 -0.75 4.62 5.13 1vc5A1 PHE 56 HB2 0.03 -0.05 0.22 -0.04 3.15 3.31 1vc5A1 PHE 56 HB3 0.06 -0.05 -0.01 -0.04 3.06 3.02 1vc5A1 PHE 56 HD2 0.10 -0.00 -0.12 -0.04 7.28 7.22 1vc5A1 PHE 56 HE2 0.11 -0.02 -0.07 -0.04 7.38 7.35 1vc5A1 PHE 56 HZ 0.05 0.02 -0.06 -0.04 7.32 7.28 1vc5A1 VAL 57 H 0.04 0.52 0.16 -0.55 8.24 8.41 1vc5A1 VAL 57 HA -0.06 0.12 0.89 -0.75 4.13 4.33 1vc5A1 VAL 57 HB 0.09 -0.00 0.18 -0.04 2.12 2.35 1vc5A1 VAL 57 HG13 -0.32 0.01 -0.14 -0.04 0.97 0.48 1vc5A1 VAL 57 HG23 -0.31 0.04 -0.07 -0.04 0.95 0.57 1vc5A1 ILE 58 H -0.01 0.49 0.19 -0.55 8.25 8.38 1vc5A1 ILE 58 HA 0.15 0.01 0.60 -0.75 4.18 4.19 1vc5A1 ILE 58 HB 0.01 -0.12 0.24 -0.04 1.89 1.98 1vc5A1 ILE 58 HG12 0.08 -0.10 -0.00 -0.04 1.49 1.43 1vc5A1 ILE 58 HG13 0.09 0.07 -0.00 -0.04 1.21 1.32 1vc5A1 ILE 58 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.83 1vc5A1 ILE 58 HD13 0.01 0.00 0.03 -0.04 0.88 0.89 1vc5A1 PHE 59 H 0.32 0.54 0.30 -0.55 8.34 8.95 1vc5A1 PHE 59 HA 0.11 0.12 0.84 -0.75 4.62 4.94 1vc5A1 PHE 59 HB2 0.11 0.28 0.17 -0.04 3.15 3.66 1vc5A1 PHE 59 HB3 0.09 -0.01 -0.07 -0.04 3.06 3.03 1vc5A1 PHE 59 HD2 0.11 -0.01 -0.15 -0.04 7.28 7.20 1vc5A1 PHE 59 HE2 0.21 0.03 -0.06 -0.04 7.38 7.51 1vc5A1 PHE 59 HZ 0.48 0.07 -0.01 -0.04 7.32 7.81 1vc5A1 LYS 60 H 0.25 0.33 0.15 -0.55 8.42 8.59 1vc5A1 LYS 60 HA 0.18 0.07 0.51 -0.75 4.32 4.32 1vc5A1 LYS 60 HB2 0.11 0.11 0.12 -0.04 1.87 2.18 1vc5A1 LYS 60 HB3 0.14 -0.15 0.24 -0.04 1.79 1.98 1vc5A1 LYS 60 HG2 0.11 0.00 -0.05 -0.04 1.46 1.48 1vc5A1 LYS 60 HG3 0.08 0.03 0.00 -0.04 1.46 1.53 1vc5A1 LYS 60 HD2 0.09 -0.06 -0.12 -0.04 1.69 1.56 1vc5A1 LYS 60 HD3 0.07 0.03 -0.04 -0.04 1.68 1.69 1vc5A1 LYS 60 HE2 0.10 -0.08 0.09 -0.04 2.99 3.06 1vc5A1 LYS 60 HE3 0.07 0.01 0.03 -0.04 2.99 3.05 1vc5A1 GLU 61 H 0.16 0.05 0.11 -0.55 8.60 8.38 1vc5A1 GLU 61 HA 0.07 0.17 0.71 -0.75 4.29 4.48 1vc5A1 GLU 61 HB2 0.08 0.04 0.16 -0.04 2.09 2.33 1vc5A1 GLU 61 HB3 0.04 -0.14 0.04 -0.04 1.99 1.89 1vc5A1 GLU 61 HG2 0.01 -0.13 0.09 -0.04 2.34 2.27 1vc5A1 GLU 61 HG3 0.04 0.09 0.08 -0.04 2.34 2.51 1vc5A1 VAL 62 H -0.09 0.21 0.17 -0.55 8.24 7.97 1vc5A1 VAL 62 HA -0.17 0.19 0.38 -0.75 4.13 3.78 1vc5A1 VAL 62 HB -0.13 -0.02 0.02 -0.04 2.12 1.96 1vc5A1 VAL 62 HG13 -0.19 0.04 -0.17 -0.04 0.97 0.61 1vc5A1 VAL 62 HG23 -0.49 0.02 0.04 -0.04 0.95 0.48 1vc5A1 SER 63 H -0.04 0.09 -0.08 -0.55 8.46 7.88 1vc5A1 SER 63 HA -0.04 0.11 0.39 -0.75 4.49 4.18 1vc5A1 SER 63 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1vc5A1 SER 63 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1vc5A1 SER 64 H -0.04 0.09 -0.57 -0.55 8.46 7.39 1vc5A1 SER 64 HA -0.07 0.22 0.48 -0.75 4.49 4.37 1vc5A1 SER 64 HB2 -0.01 0.13 0.01 -0.04 3.95 4.04 1vc5A1 SER 64 HB3 -0.01 -0.03 -0.38 -0.04 3.93 3.47 1vc5A1 ALA 65 H -0.24 0.33 -0.10 -0.55 8.40 7.84 1vc5A1 ALA 65 HA -0.83 0.03 0.39 -0.75 4.34 3.17 1vc5A1 ALA 65 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1vc5A1 THR 66 H -0.11 0.33 -0.39 -0.55 8.28 7.57 1vc5A1 THR 66 HA 0.05 0.07 0.50 -0.75 4.39 4.25 1vc5A1 THR 66 HB -0.05 0.11 0.08 -0.04 4.32 4.42 1vc5A1 THR 66 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.19 1vc5A1 ASN 67 H -0.18 0.41 -0.15 -0.55 8.53 8.06 1vc5A1 ASN 67 HA -0.17 0.07 0.66 -0.75 4.76 4.56 1vc5A1 ASN 67 HB2 -0.06 0.09 0.16 -0.04 2.88 3.03 1vc5A1 ASN 67 HB3 -0.00 0.06 0.05 -0.04 2.79 2.85 1vc5A1 ASN 67 HD21 0.03 -0.01 0.01 -0.04 7.03 7.03 1vc5A1 ASN 67 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 1vc5A1 ALA 68 H -0.57 0.33 -0.24 -0.55 8.40 7.37 1vc5A1 ALA 68 HA -2.24 0.07 0.56 -0.75 4.34 1.98 1vc5A1 ALA 68 HB3 -0.64 0.00 0.06 -0.04 1.41 0.79 1vc5A1 LEU 69 H -0.37 0.25 -0.44 -0.55 8.37 7.27 1vc5A1 LEU 69 HA -0.20 0.10 0.54 -0.75 4.35 4.04 1vc5A1 LEU 69 HB2 -0.36 0.01 -0.02 -0.04 1.64 1.24 1vc5A1 LEU 69 HB3 -0.31 0.11 0.11 -0.04 1.64 1.51 1vc5A1 LEU 69 HG -0.23 0.01 -0.23 -0.04 1.64 1.15 1vc5A1 LEU 69 HD13 -0.18 0.00 -0.19 -0.04 0.93 0.53 1vc5A1 LEU 69 HD23 -0.75 -0.01 -0.14 -0.04 0.89 -0.05 1vc5A1 ARG 70 H -0.23 0.27 -0.07 -0.55 8.46 7.88 1vc5A1 ARG 70 HA -0.11 0.10 0.38 -0.75 4.34 3.96 1vc5A1 ARG 70 HB2 -0.12 0.06 0.17 -0.04 1.90 1.97 1vc5A1 ARG 70 HB3 -0.08 0.00 0.02 -0.04 1.80 1.70 1vc5A1 ARG 70 HG2 -0.06 0.00 0.05 -0.04 1.67 1.62 1vc5A1 ARG 70 HG3 -0.08 0.01 0.04 -0.04 1.67 1.59 1vc5A1 ARG 70 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.14 1vc5A1 ARG 70 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 1vc5A1 SER 71 H -0.28 0.18 -0.37 -0.55 8.46 7.44 1vc5A1 SER 71 HA -0.07 0.15 0.72 -0.75 4.49 4.53 1vc5A1 SER 71 HB2 -0.14 0.05 0.08 -0.04 3.95 3.89 1vc5A1 SER 71 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 1vc5A1 MET 72 H -0.26 0.18 -0.24 -0.55 8.47 7.60 1vc5A1 MET 72 HA -0.08 0.15 0.61 -0.75 4.52 4.44 1vc5A1 MET 72 HB2 -0.23 0.28 0.15 -0.04 2.15 2.31 1vc5A1 MET 72 HB3 0.05 -0.07 0.16 -0.04 2.03 2.13 1vc5A1 MET 72 HG2 -0.31 -0.07 -0.00 -0.04 2.63 2.20 1vc5A1 MET 72 HG3 -0.96 -0.02 0.06 -0.04 2.56 1.61 1vc5A1 MET 72 HE3 -0.20 -0.03 -0.13 -0.04 2.10 1.70 1vc5A1 GLN 73 H -0.06 0.13 -0.52 -0.55 8.47 7.48 1vc5A1 GLN 73 HA 0.00 0.02 0.55 -0.75 4.36 4.18 1vc5A1 GLN 73 HB2 -0.06 0.29 0.16 -0.04 2.15 2.49 1vc5A1 GLN 73 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 1vc5A1 GLN 73 HG2 -0.03 -0.04 0.02 -0.04 2.40 2.31 1vc5A1 GLN 73 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.21 1vc5A1 GLN 73 HE21 -0.05 -0.17 0.26 -0.04 6.97 6.96 1vc5A1 GLN 73 HE22 -0.07 0.06 0.06 -0.04 7.69 7.70 1vc5A1 GLY 74 H 0.04 0.65 0.38 -0.55 8.43 8.94 1vc5A1 GLY 74 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 1vc5A1 GLY 74 HA3 0.04 0.04 0.42 -0.51 4.01 4.00 1vc5A1 PHE 75 H 0.20 0.39 -0.42 -0.55 8.34 7.95 1vc5A1 PHE 75 HA 0.03 0.09 0.48 -0.75 4.62 4.46 1vc5A1 PHE 75 HB2 0.01 0.05 -0.00 -0.04 3.15 3.16 1vc5A1 PHE 75 HB3 0.03 0.09 0.14 -0.04 3.06 3.29 1vc5A1 PHE 75 HD2 0.05 -0.03 0.01 -0.04 7.28 7.26 1vc5A1 PHE 75 HE2 0.10 -0.09 0.01 -0.04 7.38 7.36 1vc5A1 PHE 75 HZ 0.06 -0.10 0.01 -0.04 7.32 7.26 1vc5A1 PRO 76 HA -0.13 0.07 0.13 -0.51 4.44 3.99 1vc5A1 PRO 76 HB2 -0.31 -0.03 0.01 -0.04 2.28 1.91 1vc5A1 PRO 76 HB3 -0.14 -0.06 -0.05 -0.04 2.02 1.73 1vc5A1 PRO 76 HG2 -0.06 -0.00 0.06 -0.04 2.03 1.99 1vc5A1 PRO 76 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 1vc5A1 PRO 76 HD2 -0.07 0.05 0.21 -0.04 3.68 3.84 1vc5A1 PRO 76 HD3 0.04 0.34 0.33 -0.04 3.65 4.31 1vc5A1 PHE 77 H -0.03 0.44 0.12 -0.55 8.34 8.32 1vc5A1 PHE 77 HA -0.31 0.03 0.68 -0.75 4.62 4.27 1vc5A1 PHE 77 HB2 -0.12 0.18 -0.20 -0.04 3.15 2.97 1vc5A1 PHE 77 HB3 -0.04 0.03 0.11 -0.04 3.06 3.12 1vc5A1 PHE 77 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 1vc5A1 PHE 77 HE2 0.10 0.02 -0.08 -0.04 7.38 7.38 1vc5A1 PHE 77 HZ 0.05 -0.19 -0.55 -0.04 7.32 6.59 1vc5A1 TYR 78 H -0.65 0.18 0.09 -0.55 8.29 7.36 1vc5A1 TYR 78 HA -0.21 0.03 0.31 -0.75 4.56 3.94 1vc5A1 TYR 78 HB2 -0.16 0.17 0.11 -0.04 3.06 3.13 1vc5A1 TYR 78 HB3 -0.13 -0.02 0.23 -0.04 2.98 3.02 1vc5A1 TYR 78 HD2 -0.25 0.03 -0.05 -0.04 7.15 6.85 1vc5A1 TYR 78 HE2 -0.14 0.00 -0.03 -0.04 6.85 6.64 1vc5A1 ASP 79 H -0.09 0.06 -0.14 -0.55 8.40 7.69 1vc5A1 ASP 79 HA -0.04 0.01 0.20 -0.75 4.63 4.04 1vc5A1 LYS 80 H -0.01 -0.01 -0.53 -0.55 8.42 7.32 1vc5A1 LYS 80 HA 0.01 0.19 0.82 -0.75 4.32 4.58 1vc5A1 LYS 80 HB2 0.07 0.07 -0.04 -0.04 1.87 1.93 1vc5A1 LYS 80 HB3 0.05 0.20 -0.07 -0.04 1.79 1.93 1vc5A1 LYS 80 HG2 0.01 0.04 0.06 -0.04 1.46 1.53 1vc5A1 LYS 80 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.22 1vc5A1 LYS 80 HD2 0.02 -0.22 -0.20 -0.04 1.69 1.25 1vc5A1 LYS 80 HD3 0.03 0.18 -0.33 -0.04 1.68 1.53 1vc5A1 LYS 80 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1vc5A1 LYS 80 HE3 0.01 -0.08 -0.08 -0.04 2.99 2.79 1vc5A1 PRO 81 HA -0.01 0.09 0.14 -0.51 4.44 4.15 1vc5A1 PRO 81 HB2 0.01 0.02 -0.11 -0.04 2.28 2.16 1vc5A1 PRO 81 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 1vc5A1 PRO 81 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1vc5A1 PRO 81 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1vc5A1 PRO 81 HD2 0.01 0.13 0.22 -0.04 3.68 3.99 1vc5A1 PRO 81 HD3 -0.00 0.11 0.09 -0.04 3.65 3.80 1vc5A1 MET 82 H 0.04 0.32 -0.08 -0.55 8.47 8.21 1vc5A1 MET 82 HA 0.00 0.15 0.46 -0.75 4.52 4.39 1vc5A1 MET 82 HB2 0.09 0.06 0.24 -0.04 2.15 2.51 1vc5A1 MET 82 HB3 0.02 -0.07 -0.04 -0.04 2.03 1.89 1vc5A1 MET 82 HG2 0.02 -0.04 -0.08 -0.04 2.63 2.48 1vc5A1 MET 82 HG3 0.07 0.29 0.06 -0.04 2.56 2.93 1vc5A1 MET 82 HE3 0.40 0.04 0.05 -0.04 2.10 2.54 1vc5A1 ARG 83 H -0.04 0.54 0.26 -0.55 8.46 8.67 1vc5A1 ARG 83 HA -0.03 0.07 0.88 -0.75 4.34 4.50 1vc5A1 ARG 83 HB2 -0.02 0.03 0.04 -0.04 1.90 1.90 1vc5A1 ARG 83 HB3 -0.05 0.03 0.07 -0.04 1.80 1.80 1vc5A1 ARG 83 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.39 1vc5A1 ARG 83 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.63 1vc5A1 ARG 83 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1vc5A1 ARG 83 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1vc5A1 ILE 84 H -0.05 0.20 0.14 -0.55 8.25 7.99 1vc5A1 ILE 84 HA -0.15 0.15 0.99 -0.75 4.18 4.42 1vc5A1 ILE 84 HB -0.08 0.02 -0.03 -0.04 1.89 1.76 1vc5A1 ILE 84 HG12 -0.02 -0.04 -0.21 -0.04 1.49 1.18 1vc5A1 ILE 84 HG13 -0.02 -0.06 -0.32 -0.04 1.21 0.77 1vc5A1 ILE 84 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.65 1vc5A1 ILE 84 HD13 0.08 0.06 -0.18 -0.04 0.88 0.80 1vc5A1 GLN 85 H -0.07 0.73 0.26 -0.55 8.47 8.85 1vc5A1 GLN 85 HA -0.06 0.13 0.70 -0.75 4.36 4.38 1vc5A1 GLN 85 HB2 0.27 0.05 0.04 -0.04 2.15 2.47 1vc5A1 GLN 85 HB3 0.16 -0.01 0.16 -0.04 2.02 2.29 1vc5A1 GLN 85 HG2 0.06 0.09 0.20 -0.04 2.40 2.71 1vc5A1 GLN 85 HG3 0.03 0.12 -0.15 -0.04 2.39 2.36 1vc5A1 GLN 85 HE21 0.10 -0.08 -0.06 -0.04 6.97 6.90 1vc5A1 GLN 85 HE22 0.05 0.01 -0.12 -0.04 7.69 7.59 1vc5A1 TYR 86 H 0.12 0.11 0.18 -0.55 8.29 8.15 1vc5A1 TYR 86 HA 0.08 0.13 0.90 -0.75 4.56 4.92 1vc5A1 TYR 86 HB2 0.04 -0.06 0.00 -0.04 3.06 3.00 1vc5A1 TYR 86 HB3 0.05 0.18 -0.05 -0.04 2.98 3.12 1vc5A1 TYR 86 HD2 0.03 0.12 0.00 -0.04 7.15 7.26 1vc5A1 TYR 86 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.72 1vc5A1 ALA 87 H 0.31 0.50 0.26 -0.55 8.40 8.92 1vc5A1 ALA 87 HA 0.24 0.03 0.51 -0.75 4.34 4.37 1vc5A1 ALA 87 HB3 0.26 -0.03 0.01 -0.04 1.41 1.61 1vc5A1 LYS 88 H 0.08 0.10 0.16 -0.55 8.42 8.20 1vc5A1 LYS 88 HA 0.04 0.09 0.42 -0.75 4.32 4.12 1vc5A1 LYS 88 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 1vc5A1 LYS 88 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 1vc5A1 LYS 88 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1vc5A1 LYS 88 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 1vc5A1 LYS 88 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.59 1vc5A1 LYS 88 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1vc5A1 LYS 88 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1vc5A1 LYS 88 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1vc5A1 THR 89 H 0.05 0.08 -0.09 -0.55 8.28 7.78 1vc5A1 THR 89 HA 0.02 0.20 0.70 -0.75 4.39 4.56 1vc5A1 THR 89 HB -0.00 0.08 -0.07 -0.04 4.32 4.29 1vc5A1 THR 89 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1vc5A1 ASP 90 H 0.01 0.17 0.10 -0.55 8.40 8.14 1vc5A1 ASP 90 HA 0.06 -0.06 0.52 -0.75 4.63 4.40 1vc5A1 ASP 90 HB2 -0.01 0.04 0.11 -0.04 2.71 2.82 1vc5A1 ASP 90 HB3 -0.03 0.06 -0.07 -0.04 2.70 2.63 1vc5A1 SER 91 H 0.03 0.03 0.19 -0.55 8.46 8.17 1vc5A1 SER 91 HA -0.05 0.18 0.48 -0.75 4.49 4.36 1vc5A1 SER 91 HB2 0.02 -0.04 0.12 -0.04 3.95 4.02 1vc5A1 SER 91 HB3 -0.02 -0.05 0.11 -0.04 3.93 3.93 1vc5A1 ASP 92 H -0.05 0.19 0.15 -0.55 8.40 8.15 1vc5A1 ASP 92 HA -0.03 0.15 0.32 -0.75 4.63 4.32 1vc5A1 ASP 92 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.72 1vc5A1 ASP 92 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.68 1vc5A1 ILE 93 H -0.02 0.04 -0.20 -0.55 8.25 7.51 1vc5A1 ILE 93 HA -0.02 0.16 0.48 -0.75 4.18 4.06 1vc5A1 ILE 93 HB -0.00 -0.03 -0.03 -0.04 1.89 1.78 1vc5A1 ILE 93 HG12 -0.01 -0.15 0.03 -0.04 1.49 1.32 1vc5A1 ILE 93 HG13 -0.00 0.05 -0.04 -0.04 1.21 1.18 1vc5A1 ILE 93 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 1vc5A1 ILE 93 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1vc5A1 ILE 94 H -0.04 0.03 -0.26 -0.55 8.25 7.44 1vc5A1 ILE 94 HA -0.11 0.12 0.54 -0.75 4.18 3.98 1vc5A1 ILE 94 HB -0.10 0.04 0.09 -0.04 1.89 1.88 1vc5A1 ILE 94 HG12 -0.01 -0.15 0.01 -0.04 1.49 1.30 1vc5A1 ILE 94 HG13 0.01 -0.09 0.06 -0.04 1.21 1.14 1vc5A1 ILE 94 HG23 -0.51 0.02 0.01 -0.04 0.93 0.41 1vc5A1 ILE 94 HD13 -0.05 0.06 -0.04 -0.04 0.88 0.81 1vc5A1 ALA 95 H -0.05 0.43 -0.17 -0.55 8.40 8.06 1vc5A1 ALA 95 HA -0.04 0.16 0.42 -0.75 4.34 4.12 1vc5A1 ALA 95 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1vc5A1 LYS 96 H -0.03 0.19 -0.52 -0.55 8.42 7.51 1vc5A1 LYS 96 HA -0.02 0.06 0.47 -0.75 4.32 4.07 1vc5A1 LYS 96 HB2 -0.02 0.13 0.13 -0.04 1.87 2.07 1vc5A1 LYS 96 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.69 1vc5A1 LYS 96 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1vc5A1 LYS 96 HG3 -0.02 0.14 0.04 -0.04 1.46 1.58 1vc5A1 LYS 96 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1vc5A1 LYS 96 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1vc5A1 LYS 96 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 1vc5A1 LYS 96 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1vc5A1 MET 97 H -0.04 0.18 -0.40 -0.55 8.47 7.66 1vc5A1 MET 97 HA -0.02 0.04 0.48 -0.75 4.52 4.27 1vc5A1 MET 97 HB2 -0.06 0.08 0.17 -0.04 2.15 2.29 1vc5A1 MET 97 HB3 -0.02 -0.06 0.04 -0.04 2.03 1.94 1vc5A1 MET 97 HG2 -0.04 0.20 0.19 -0.04 2.63 2.94 1vc5A1 MET 97 HG3 -0.05 -0.08 0.08 -0.04 2.56 2.47 1vc5A1 MET 97 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.97 1vc5A1 LYS 98 H -0.04 0.43 -0.07 -0.55 8.42 8.18 1vc5A1 LYS 98 HA -0.01 0.20 0.39 -0.75 4.32 4.14