============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 41 1.000 -1.672 2.298 3.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vg5A2 GLY 1 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 1vg5A2 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 1vg5A2 SER 2 H 0.00 0.12 0.14 -0.55 8.46 8.17 1vg5A2 SER 2 HA 0.00 0.15 0.77 -0.75 4.49 4.66 1vg5A2 SER 2 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1vg5A2 SER 2 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1vg5A2 SER 3 H 0.00 0.13 0.11 -0.55 8.46 8.16 1vg5A2 SER 3 HA 0.00 0.23 0.66 -0.75 4.49 4.62 1vg5A2 SER 3 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1vg5A2 SER 3 HB3 0.00 0.03 0.08 -0.04 3.93 3.99 1vg5A2 GLY 4 H 0.00 0.17 -0.69 -0.55 8.43 7.36 1vg5A2 GLY 4 HA2 0.00 0.16 0.83 -0.51 4.01 4.50 1vg5A2 GLY 4 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 1vg5A2 SER 5 H 0.00 0.20 0.07 -0.55 8.46 8.19 1vg5A2 SER 5 HA 0.00 0.07 0.52 -0.75 4.49 4.33 1vg5A2 SER 5 HB2 0.00 0.03 -0.04 -0.04 3.95 3.90 1vg5A2 SER 5 HB3 0.00 0.19 -0.02 -0.04 3.93 4.06 1vg5A2 SER 6 H 0.00 0.14 0.14 -0.55 8.46 8.20 1vg5A2 SER 6 HA 0.00 0.23 0.98 -0.75 4.49 4.95 1vg5A2 SER 6 HB2 0.00 -0.04 -0.09 -0.04 3.95 3.78 1vg5A2 SER 6 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 1vg5A2 GLY 7 H 0.00 0.07 0.16 -0.55 8.43 8.12 1vg5A2 GLY 7 HA2 0.00 0.24 0.85 -0.51 4.01 4.59 1vg5A2 GLY 7 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 1vg5A2 SER 8 H 0.00 -0.01 0.13 -0.55 8.46 8.03 1vg5A2 SER 8 HA 0.00 0.23 0.79 -0.75 4.49 4.76 1vg5A2 SER 8 HB2 0.01 0.06 -0.20 -0.04 3.95 3.77 1vg5A2 SER 8 HB3 0.00 -0.13 0.04 -0.04 3.93 3.81 1vg5A2 ARG 9 H 0.00 0.03 0.15 -0.55 8.46 8.09 1vg5A2 ARG 9 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 1vg5A2 ARG 9 HB2 0.00 -0.11 -0.24 -0.04 1.90 1.51 1vg5A2 ARG 9 HB3 0.00 0.17 0.33 -0.04 1.80 2.26 1vg5A2 ARG 9 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1vg5A2 ARG 9 HG3 0.00 -0.03 0.02 -0.04 1.67 1.61 1vg5A2 ARG 9 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1vg5A2 ARG 9 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1vg5A2 GLN 10 H 0.00 0.21 0.16 -0.55 8.47 8.30 1vg5A2 GLN 10 HA 0.00 0.16 0.66 -0.75 4.36 4.43 1vg5A2 GLN 10 HB2 0.00 -0.06 -0.20 -0.04 2.15 1.85 1vg5A2 GLN 10 HB3 0.00 0.03 -0.16 -0.04 2.02 1.84 1vg5A2 GLN 10 HG2 0.00 0.30 0.11 -0.04 2.40 2.78 1vg5A2 GLN 10 HG3 0.00 0.01 -0.17 -0.04 2.39 2.19 1vg5A2 GLN 10 HE21 0.00 0.04 -0.08 -0.04 6.97 6.89 1vg5A2 GLN 10 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1vg5A2 ALA 11 H -0.00 0.19 0.11 -0.55 8.40 8.15 1vg5A2 ALA 11 HA -0.00 0.22 0.86 -0.75 4.34 4.66 1vg5A2 ALA 11 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1vg5A2 PRO 12 HA -0.00 0.10 0.50 -0.51 4.44 4.52 1vg5A2 PRO 12 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.30 1vg5A2 PRO 12 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1vg5A2 PRO 12 HG2 -0.00 -0.00 0.13 -0.04 2.03 2.12 1vg5A2 PRO 12 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1vg5A2 PRO 12 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 1vg5A2 PRO 12 HD3 -0.00 0.35 0.31 -0.04 3.65 4.27 1vg5A2 ILE 13 H -0.01 0.33 0.25 -0.55 8.25 8.27 1vg5A2 ILE 13 HA -0.01 0.12 0.93 -0.75 4.18 4.47 1vg5A2 ILE 13 HB -0.01 -0.03 -0.01 -0.04 1.89 1.81 1vg5A2 ILE 13 HG12 -0.00 0.24 0.09 -0.04 1.49 1.77 1vg5A2 ILE 13 HG13 -0.01 -0.01 0.21 -0.04 1.21 1.36 1vg5A2 ILE 13 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 1vg5A2 ILE 13 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1vg5A2 ALA 14 H -0.01 0.13 -0.03 -0.55 8.40 7.95 1vg5A2 ALA 14 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1vg5A2 ALA 14 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.38 1vg5A2 ASN 15 H -0.01 0.11 0.08 -0.55 8.53 8.17 1vg5A2 ASN 15 HA -0.01 0.10 0.58 -0.75 4.76 4.68 1vg5A2 ASN 15 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 1vg5A2 ASN 15 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 1vg5A2 ASN 15 HD21 -0.00 0.20 -0.22 -0.04 7.03 6.97 1vg5A2 ASN 15 HD22 -0.00 -0.06 -0.17 -0.04 7.74 7.46 1vg5A2 ALA 16 H -0.01 0.06 0.16 -0.55 8.40 8.07 1vg5A2 ALA 16 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1vg5A2 ALA 16 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1vg5A2 ALA 17 H -0.01 0.17 0.21 -0.55 8.40 8.22 1vg5A2 ALA 17 HA -0.00 0.15 0.90 -0.75 4.34 4.64 1vg5A2 ALA 17 HB3 -0.01 0.03 0.00 -0.04 1.41 1.40 1vg5A2 VAL 18 H -0.00 0.13 0.13 -0.55 8.24 7.95 1vg5A2 VAL 18 HA -0.00 0.14 0.78 -0.75 4.13 4.30 1vg5A2 VAL 18 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1vg5A2 VAL 18 HG13 -0.00 -0.01 0.10 -0.04 0.97 1.02 1vg5A2 VAL 18 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 1vg5A2 LEU 19 H -0.00 0.27 0.21 -0.55 8.37 8.31 1vg5A2 LEU 19 HA -0.00 0.17 0.94 -0.75 4.35 4.70 1vg5A2 LEU 19 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 1vg5A2 LEU 19 HB3 -0.01 -0.04 -0.16 -0.04 1.64 1.39 1vg5A2 LEU 19 HG -0.01 -0.05 -0.01 -0.04 1.64 1.53 1vg5A2 LEU 19 HD13 -0.00 -0.01 0.11 -0.04 0.93 0.99 1vg5A2 LEU 19 HD23 -0.00 0.06 -0.34 -0.04 0.89 0.57 1vg5A2 PRO 20 HA -0.00 0.02 0.57 -0.51 4.44 4.52 1vg5A2 PRO 20 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.23 1vg5A2 PRO 20 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1vg5A2 PRO 20 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 1vg5A2 PRO 20 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1vg5A2 PRO 20 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 1vg5A2 PRO 20 HD3 -0.00 0.16 0.23 -0.04 3.65 3.99 1vg5A2 GLN 21 H -0.00 0.02 0.13 -0.55 8.47 8.07 1vg5A2 GLN 21 HA -0.00 -0.07 0.32 -0.75 4.36 3.85 1vg5A2 GLN 21 HB2 -0.00 0.09 -0.47 -0.04 2.15 1.72 1vg5A2 GLN 21 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1vg5A2 GLN 21 HG2 -0.00 -0.04 0.08 -0.04 2.40 2.40 1vg5A2 GLN 21 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.36 1vg5A2 GLN 21 HE21 -0.00 0.01 0.04 -0.04 6.97 6.99 1vg5A2 GLN 21 HE22 -0.00 -0.00 0.05 -0.04 7.69 7.70 1vg5A2 SER 22 H -0.00 0.02 0.10 -0.55 8.46 8.03 1vg5A2 SER 22 HA -0.00 -0.08 0.32 -0.75 4.49 3.98 1vg5A2 SER 22 HB2 -0.00 -0.02 -0.14 -0.04 3.95 3.75 1vg5A2 SER 22 HB3 -0.00 0.21 0.06 -0.04 3.93 4.16 1vg5A2 GLN 23 H -0.00 -0.19 0.04 -0.55 8.47 7.77 1vg5A2 GLN 23 HA -0.00 0.31 0.92 -0.75 4.36 4.83 1vg5A2 GLN 23 HB2 -0.00 -0.12 -0.12 -0.04 2.15 1.87 1vg5A2 GLN 23 HB3 -0.00 -0.02 -0.08 -0.04 2.02 1.88 1vg5A2 GLN 23 HG2 -0.00 -0.05 -0.02 -0.04 2.40 2.28 1vg5A2 GLN 23 HG3 -0.00 0.09 0.08 -0.04 2.39 2.52 1vg5A2 GLN 23 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 1vg5A2 GLN 23 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1vg5A2 GLY 24 H -0.00 -0.13 0.11 -0.55 8.43 7.86 1vg5A2 GLY 24 HA2 -0.00 0.09 0.38 -0.51 4.01 3.97 1vg5A2 GLY 24 HA3 -0.00 -0.09 0.41 -0.51 4.01 3.83 1vg5A2 ARG 25 H -0.00 -0.01 0.09 -0.55 8.46 7.99 1vg5A2 ARG 25 HA -0.00 0.04 0.37 -0.75 4.34 3.99 1vg5A2 ARG 25 HB2 -0.00 -0.06 0.10 -0.04 1.90 1.90 1vg5A2 ARG 25 HB3 -0.00 0.14 0.03 -0.04 1.80 1.92 1vg5A2 ARG 25 HG2 -0.00 0.01 0.07 -0.04 1.67 1.71 1vg5A2 ARG 25 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.66 1vg5A2 ARG 25 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1vg5A2 ARG 25 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 1vg5A2 VAL 26 H -0.00 0.01 0.12 -0.55 8.24 7.82 1vg5A2 VAL 26 HA -0.00 0.13 0.33 -0.75 4.13 3.83 1vg5A2 VAL 26 HB -0.00 0.03 0.10 -0.04 2.12 2.20 1vg5A2 VAL 26 HG13 0.00 -0.00 0.02 -0.04 0.97 0.94 1vg5A2 VAL 26 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 1vg5A2 ALA 27 H -0.00 0.07 0.08 -0.55 8.40 8.00 1vg5A2 ALA 27 HA -0.00 0.15 0.52 -0.75 4.34 4.26 1vg5A2 ALA 27 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1vg5A2 ALA 28 H -0.00 0.07 0.02 -0.55 8.40 7.94 1vg5A2 ALA 28 HA -0.00 -0.02 0.28 -0.75 4.34 3.84 1vg5A2 ALA 28 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1vg5A2 SER 29 H 0.00 0.09 0.16 -0.55 8.46 8.16 1vg5A2 SER 29 HA 0.00 0.28 1.00 -0.75 4.49 5.02 1vg5A2 SER 29 HB2 0.00 -0.13 0.13 -0.04 3.95 3.91 1vg5A2 SER 29 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 1vg5A2 GLU 30 H 0.00 0.30 0.11 -0.55 8.60 8.47 1vg5A2 GLU 30 HA 0.01 0.04 0.31 -0.75 4.29 3.89 1vg5A2 GLU 30 HB2 0.01 0.08 0.14 -0.04 2.09 2.27 1vg5A2 GLU 30 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1vg5A2 GLU 30 HG2 0.01 -0.07 0.00 -0.04 2.34 2.24 1vg5A2 GLU 30 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1vg5A2 GLU 31 H 0.01 0.13 -0.23 -0.55 8.60 7.96 1vg5A2 GLU 31 HA 0.01 0.08 0.31 -0.75 4.29 3.93 1vg5A2 GLU 31 HB2 0.01 -0.01 0.07 -0.04 2.09 2.11 1vg5A2 GLU 31 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 1vg5A2 GLU 31 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1vg5A2 GLU 31 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1vg5A2 GLN 32 H 0.01 0.47 -0.34 -0.55 8.47 8.06 1vg5A2 GLN 32 HA 0.02 0.09 0.54 -0.75 4.36 4.26 1vg5A2 GLN 32 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 1vg5A2 GLN 32 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1vg5A2 GLN 32 HG2 0.01 0.03 -0.01 -0.04 2.40 2.38 1vg5A2 GLN 32 HG3 0.01 -0.07 0.04 -0.04 2.39 2.32 1vg5A2 GLN 32 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1vg5A2 GLN 32 HE22 -0.00 0.13 -0.07 -0.04 7.69 7.71 1vg5A2 ILE 33 H 0.01 0.36 0.01 -0.55 8.25 8.09 1vg5A2 ILE 33 HA 0.03 -0.01 0.30 -0.75 4.18 3.74 1vg5A2 ILE 33 HB 0.02 0.06 0.10 -0.04 1.89 2.03 1vg5A2 ILE 33 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 1vg5A2 ILE 33 HG13 0.01 -0.06 -0.07 -0.04 1.21 1.05 1vg5A2 ILE 33 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.84 1vg5A2 ILE 33 HD13 0.01 0.00 -0.45 -0.04 0.88 0.39 1vg5A2 GLN 34 H 0.02 0.69 -0.47 -0.55 8.47 8.17 1vg5A2 GLN 34 HA 0.03 0.04 0.53 -0.75 4.36 4.20 1vg5A2 GLN 34 HB2 0.02 0.12 0.05 -0.04 2.15 2.29 1vg5A2 GLN 34 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 1vg5A2 GLN 34 HG2 0.01 0.09 -0.07 -0.04 2.40 2.39 1vg5A2 GLN 34 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.25 1vg5A2 GLN 34 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.83 1vg5A2 GLN 34 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1vg5A2 LYS 35 H 0.03 0.47 0.07 -0.55 8.42 8.43 1vg5A2 LYS 35 HA 0.03 0.02 0.39 -0.75 4.32 4.00 1vg5A2 LYS 35 HB2 0.03 0.13 0.35 -0.04 1.87 2.34 1vg5A2 LYS 35 HB3 0.04 -0.06 0.03 -0.04 1.79 1.75 1vg5A2 LYS 35 HG2 0.02 0.00 0.10 -0.04 1.46 1.54 1vg5A2 LYS 35 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1vg5A2 LYS 35 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1vg5A2 LYS 35 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 1vg5A2 LYS 35 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1vg5A2 LYS 35 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1vg5A2 LEU 36 H 0.07 0.44 -0.65 -0.55 8.37 7.68 1vg5A2 LEU 36 HA 0.24 0.17 0.73 -0.75 4.35 4.74 1vg5A2 LEU 36 HB2 0.11 0.01 -0.05 -0.04 1.64 1.67 1vg5A2 LEU 36 HB3 0.27 -0.03 -0.13 -0.04 1.64 1.70 1vg5A2 LEU 36 HG 0.05 0.04 -0.21 -0.04 1.64 1.49 1vg5A2 LEU 36 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.65 1vg5A2 LEU 36 HD23 0.12 0.02 -0.16 -0.04 0.89 0.83 1vg5A2 VAL 37 H 0.09 0.90 0.17 -0.55 8.24 8.85 1vg5A2 VAL 37 HA 0.10 0.06 0.51 -0.75 4.13 4.05 1vg5A2 VAL 37 HB 0.04 -0.01 0.29 -0.04 2.12 2.40 1vg5A2 VAL 37 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.90 1vg5A2 VAL 37 HG23 0.06 -0.13 0.01 -0.04 0.95 0.85 1vg5A2 ALA 38 H 0.03 0.92 -0.17 -0.55 8.40 8.63 1vg5A2 ALA 38 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 1vg5A2 ALA 38 HB3 0.00 -0.02 0.01 -0.04 1.41 1.35 1vg5A2 MET 39 H -0.02 0.21 -0.52 -0.55 8.47 7.60 1vg5A2 MET 39 HA -0.10 0.02 0.40 -0.75 4.52 4.09 1vg5A2 MET 39 HB2 -0.18 0.13 0.06 -0.04 2.15 2.12 1vg5A2 MET 39 HB3 -0.22 -0.06 0.02 -0.04 2.03 1.74 1vg5A2 MET 39 HG2 -0.00 -0.07 0.03 -0.04 2.63 2.54 1vg5A2 MET 39 HG3 0.09 0.11 0.24 -0.04 2.56 2.96 1vg5A2 MET 39 HE3 0.07 -0.03 0.01 -0.04 2.10 2.10 1vg5A2 GLY 40 H -0.17 0.17 -0.40 -0.55 8.43 7.48 1vg5A2 GLY 40 HA2 -0.13 0.03 0.22 -0.51 4.01 3.62 1vg5A2 GLY 40 HA3 -0.27 0.16 0.84 -0.51 4.01 4.23 1vg5A2 PHE 41 H -0.00 0.20 0.19 -0.55 8.34 8.18 1vg5A2 PHE 41 HA 0.00 0.23 0.84 -0.75 4.62 4.94 1vg5A2 PHE 41 HB2 0.00 -0.06 -0.50 -0.04 3.15 2.55 1vg5A2 PHE 41 HB3 0.00 -0.07 -0.20 -0.04 3.06 2.75 1vg5A2 PHE 41 HD2 0.00 -0.04 -0.09 -0.04 7.28 7.11 1vg5A2 PHE 41 HE2 0.00 -0.02 -0.20 -0.04 7.38 7.12 1vg5A2 PHE 41 HZ 0.00 0.03 -0.18 -0.04 7.32 7.13 1vg5A2 ASP 42 H 0.17 0.18 0.09 -0.55 8.40 8.29 1vg5A2 ASP 42 HA 0.06 0.20 0.60 -0.75 4.63 4.73 1vg5A2 ASP 42 HB2 0.06 0.17 0.12 -0.04 2.71 3.02 1vg5A2 ASP 42 HB3 0.04 -0.30 0.09 -0.04 2.70 2.50 1vg5A2 ARG 43 H 0.04 0.26 0.18 -0.55 8.46 8.39 1vg5A2 ARG 43 HA 0.04 0.09 0.31 -0.75 4.34 4.02 1vg5A2 ARG 43 HB2 0.02 0.10 0.14 -0.04 1.90 2.12 1vg5A2 ARG 43 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1vg5A2 ARG 43 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 1vg5A2 ARG 43 HG3 0.01 -0.07 0.00 -0.04 1.67 1.57 1vg5A2 ARG 43 HD2 0.01 0.03 -0.00 -0.04 3.22 3.22 1vg5A2 ARG 43 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 1vg5A2 THR 44 H 0.02 0.11 -0.27 -0.55 8.28 7.59 1vg5A2 THR 44 HA 0.00 0.05 0.39 -0.75 4.39 4.08 1vg5A2 THR 44 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 1vg5A2 THR 44 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 1vg5A2 GLN 45 H 0.01 0.07 -0.12 -0.55 8.47 7.88 1vg5A2 GLN 45 HA -0.03 0.04 0.29 -0.75 4.36 3.91 1vg5A2 GLN 45 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 1vg5A2 GLN 45 HB3 -0.08 0.06 0.00 -0.04 2.02 1.97 1vg5A2 GLN 45 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 1vg5A2 GLN 45 HG3 0.04 -0.09 0.09 -0.04 2.39 2.40 1vg5A2 GLN 45 HE21 0.10 -0.13 0.04 -0.04 6.97 6.94 1vg5A2 GLN 45 HE22 0.06 0.12 -0.10 -0.04 7.69 7.73 1vg5A2 VAL 46 H -0.01 0.51 -0.50 -0.55 8.24 7.69 1vg5A2 VAL 46 HA -0.09 0.01 0.32 -0.75 4.13 3.62 1vg5A2 VAL 46 HB 0.01 0.19 0.12 -0.04 2.12 2.40 1vg5A2 VAL 46 HG13 -0.00 -0.04 -0.20 -0.04 0.97 0.69 1vg5A2 VAL 46 HG23 0.05 0.02 -0.22 -0.04 0.95 0.77 1vg5A2 GLU 47 H -0.01 0.62 0.10 -0.55 8.60 8.77 1vg5A2 GLU 47 HA -0.01 -0.10 0.35 -0.75 4.29 3.77 1vg5A2 GLU 47 HB2 -0.01 0.05 0.19 -0.04 2.09 2.29 1vg5A2 GLU 47 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 1vg5A2 GLU 47 HG2 -0.00 -0.13 -0.01 -0.04 2.34 2.15 1vg5A2 GLU 47 HG3 0.00 0.15 -0.00 -0.04 2.34 2.45 1vg5A2 VAL 48 H -0.02 0.89 -0.01 -0.55 8.24 8.55 1vg5A2 VAL 48 HA -0.02 0.01 0.33 -0.75 4.13 3.70 1vg5A2 VAL 48 HB -0.03 0.03 0.01 -0.04 2.12 2.10 1vg5A2 VAL 48 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1vg5A2 VAL 48 HG23 -0.01 -0.04 -0.06 -0.04 0.95 0.80 1vg5A2 ALA 49 H -0.05 0.69 -0.17 -0.55 8.40 8.33 1vg5A2 ALA 49 HA -0.05 0.04 0.42 -0.75 4.34 4.00 1vg5A2 ALA 49 HB3 -0.10 0.04 0.14 -0.04 1.41 1.45 1vg5A2 LEU 50 H -0.05 0.97 0.12 -0.55 8.37 8.86 1vg5A2 LEU 50 HA -0.03 -0.08 0.26 -0.75 4.35 3.75 1vg5A2 LEU 50 HB2 -0.02 0.22 0.11 -0.04 1.64 1.90 1vg5A2 LEU 50 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.42 1vg5A2 LEU 50 HG -0.03 0.04 -0.05 -0.04 1.64 1.56 1vg5A2 LEU 50 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1vg5A2 LEU 50 HD23 -0.01 -0.02 -0.29 -0.04 0.89 0.53 1vg5A2 ALA 51 H -0.02 0.50 -0.92 -0.55 8.40 7.41 1vg5A2 ALA 51 HA -0.01 -0.05 0.51 -0.75 4.34 4.03 1vg5A2 ALA 51 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 1vg5A2 ALA 52 H -0.02 0.48 0.27 -0.55 8.40 8.59 1vg5A2 ALA 52 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1vg5A2 ALA 52 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1vg5A2 ALA 53 H -0.02 0.83 -0.30 -0.55 8.40 8.36 1vg5A2 ALA 53 HA -0.02 0.07 0.40 -0.75 4.34 4.04 1vg5A2 ALA 53 HB3 -0.03 -0.09 -0.04 -0.04 1.41 1.21 1vg5A2 ASP 54 H -0.01 0.41 -0.53 -0.55 8.40 7.71 1vg5A2 ASP 54 HA -0.01 0.15 0.31 -0.75 4.63 4.33 1vg5A2 ASP 54 HB2 -0.01 0.07 -0.50 -0.04 2.71 2.23 1vg5A2 ASP 54 HB3 -0.01 -0.06 0.31 -0.04 2.70 2.90 1vg5A2 ASP 55 H -0.01 0.79 0.11 -0.55 8.40 8.74 1vg5A2 ASP 55 HA -0.01 -0.08 0.21 -0.75 4.63 4.00 1vg5A2 ASP 55 HB2 -0.01 0.02 -0.36 -0.04 2.71 2.32 1vg5A2 ASP 55 HB3 -0.01 0.17 0.36 -0.04 2.70 3.18 1vg5A2 ASP 56 H -0.01 0.13 -0.52 -0.55 8.40 7.45 1vg5A2 ASP 56 HA -0.01 0.20 0.88 -0.75 4.63 4.95 1vg5A2 ASP 56 HB2 -0.01 0.48 -0.03 -0.04 2.71 3.10 1vg5A2 ASP 56 HB3 -0.01 -0.22 0.08 -0.04 2.70 2.51 1vg5A2 LEU 57 H -0.00 0.28 0.08 -0.55 8.37 8.18 1vg5A2 LEU 57 HA -0.02 0.06 0.39 -0.75 4.35 4.03 1vg5A2 LEU 57 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 1vg5A2 LEU 57 HB3 0.01 0.08 -0.03 -0.04 1.64 1.65 1vg5A2 LEU 57 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 1vg5A2 LEU 57 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 1vg5A2 LEU 57 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 1vg5A2 THR 58 H -0.00 0.13 -0.02 -0.55 8.28 7.85 1vg5A2 THR 58 HA 0.00 0.09 0.31 -0.75 4.39 4.04 1vg5A2 THR 58 HB -0.00 -0.04 0.06 -0.04 4.32 4.29 1vg5A2 THR 58 HG23 0.00 0.03 -0.13 -0.04 1.22 1.09 1vg5A2 VAL 59 H -0.01 0.05 -0.44 -0.55 8.24 7.28 1vg5A2 VAL 59 HA -0.02 0.09 0.43 -0.75 4.13 3.88 1vg5A2 VAL 59 HB -0.02 0.06 0.07 -0.04 2.12 2.19 1vg5A2 VAL 59 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1vg5A2 VAL 59 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1vg5A2 ALA 60 H -0.03 0.59 -0.06 -0.55 8.40 8.35 1vg5A2 ALA 60 HA -0.07 -0.02 0.27 -0.75 4.34 3.77 1vg5A2 ALA 60 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.37 1vg5A2 VAL 61 H -0.04 1.01 -0.08 -0.55 8.24 8.57 1vg5A2 VAL 61 HA -0.14 -0.06 0.28 -0.75 4.13 3.46 1vg5A2 VAL 61 HB 0.00 0.21 0.05 -0.04 2.12 2.34 1vg5A2 VAL 61 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.89 1vg5A2 VAL 61 HG23 0.03 -0.05 -0.12 -0.04 0.95 0.77 1vg5A2 GLU 62 H -0.03 0.39 -0.29 -0.55 8.60 8.13 1vg5A2 GLU 62 HA -0.00 -0.02 0.35 -0.75 4.29 3.87 1vg5A2 GLU 62 HB2 -0.02 0.22 0.17 -0.04 2.09 2.42 1vg5A2 GLU 62 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1vg5A2 GLU 62 HG2 -0.00 0.16 0.14 -0.04 2.34 2.60 1vg5A2 GLU 62 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1vg5A2 ILE 63 H -0.08 0.49 -0.17 -0.55 8.25 7.95 1vg5A2 ILE 63 HA -0.05 0.02 0.46 -0.75 4.18 3.85 1vg5A2 ILE 63 HB -0.09 0.09 0.22 -0.04 1.89 2.06 1vg5A2 ILE 63 HG12 -0.04 -0.00 -0.01 -0.04 1.49 1.40 1vg5A2 ILE 63 HG13 -0.04 0.04 -0.05 -0.04 1.21 1.12 1vg5A2 ILE 63 HG23 -0.08 -0.03 -0.11 -0.04 0.93 0.68 1vg5A2 ILE 63 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 1vg5A2 LEU 64 H -0.27 0.70 -0.00 -0.55 8.37 8.25 1vg5A2 LEU 64 HA -0.37 -0.06 0.31 -0.75 4.35 3.48 1vg5A2 LEU 64 HB2 -1.01 0.13 0.07 -0.04 1.64 0.79 1vg5A2 LEU 64 HB3 -3.12 -0.03 -0.11 -0.04 1.64 -1.67 1vg5A2 LEU 64 HG -0.53 -0.06 -0.20 -0.04 1.64 0.81 1vg5A2 LEU 64 HD13 -0.38 -0.06 -0.35 -0.04 0.93 0.11 1vg5A2 LEU 64 HD23 -0.23 0.09 -0.14 -0.04 0.89 0.57 1vg5A2 MET 65 H -0.13 0.80 -0.16 -0.55 8.47 8.44 1vg5A2 MET 65 HA 0.30 -0.08 0.31 -0.75 4.52 4.30 1vg5A2 MET 65 HB2 0.03 0.16 0.14 -0.04 2.15 2.44 1vg5A2 MET 65 HB3 0.08 -0.01 -0.07 -0.04 2.03 1.98 1vg5A2 MET 65 HG2 0.31 -0.07 -0.01 -0.04 2.63 2.83 1vg5A2 MET 65 HG3 0.09 -0.05 -0.16 -0.04 2.56 2.40 1vg5A2 MET 65 HE3 0.14 -0.01 -0.04 -0.04 2.10 2.15 1vg5A2 SER 66 H -0.01 0.50 -0.14 -0.55 8.46 8.27 1vg5A2 SER 66 HA 0.02 0.01 0.25 -0.75 4.49 4.01 1vg5A2 SER 66 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.84 1vg5A2 SER 66 HB3 -0.00 0.00 0.11 -0.04 3.93 4.00 1vg5A2 GLN 67 H -0.03 0.66 -0.09 -0.55 8.47 8.47 1vg5A2 GLN 67 HA 0.00 -0.07 0.30 -0.75 4.36 3.83 1vg5A2 GLN 67 HB2 -0.04 0.12 0.15 -0.04 2.15 2.35 1vg5A2 GLN 67 HB3 -0.00 -0.13 0.01 -0.04 2.02 1.86 1vg5A2 GLN 67 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.34 1vg5A2 GLN 67 HG3 -0.08 0.10 -0.15 -0.04 2.39 2.22 1vg5A2 GLN 67 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.81 1vg5A2 GLN 67 HE22 -0.04 -0.11 0.01 -0.04 7.69 7.50 1vg5A2 SER 68 H 0.09 0.38 -0.38 -0.55 8.46 8.00 1vg5A2 SER 68 HA 0.05 0.11 0.74 -0.75 4.49 4.64 1vg5A2 SER 68 HB2 0.10 -0.18 -0.16 -0.04 3.95 3.68 1vg5A2 SER 68 HB3 0.13 0.07 0.08 -0.04 3.93 4.17 1vg5A2 GLY 69 H 0.35 0.03 0.13 -0.55 8.43 8.39 1vg5A2 GLY 69 HA2 0.35 -0.08 0.29 -0.51 4.01 4.05 1vg5A2 GLY 69 HA3 0.13 0.15 0.44 -0.51 4.01 4.22 1vg5A2 PRO 70 HA -0.08 0.10 0.51 -0.51 4.44 4.47 1vg5A2 PRO 70 HB2 -0.05 0.01 0.25 -0.04 2.28 2.45 1vg5A2 PRO 70 HB3 -0.12 0.10 0.14 -0.04 2.02 2.11 1vg5A2 PRO 70 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1vg5A2 PRO 70 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 1vg5A2 PRO 70 HD2 0.04 0.12 0.05 -0.04 3.68 3.85 1vg5A2 PRO 70 HD3 0.04 0.02 0.11 -0.04 3.65 3.79 1vg5A2 SER 71 H -0.00 0.63 -0.11 -0.55 8.46 8.43 1vg5A2 SER 71 HA 0.00 0.01 0.37 -0.75 4.49 4.12 1vg5A2 SER 71 HB2 -0.01 -0.04 -0.40 -0.04 3.95 3.45 1vg5A2 SER 71 HB3 -0.01 0.00 0.18 -0.04 3.93 4.07 1vg5A2 SER 72 H 0.01 0.30 0.16 -0.55 8.46 8.38 1vg5A2 SER 72 HA 0.01 0.14 0.68 -0.75 4.49 4.56 1vg5A2 SER 72 HB2 0.02 -0.15 0.04 -0.04 3.95 3.81 1vg5A2 SER 72 HB3 0.02 0.06 -0.20 -0.04 3.93 3.76 1vg5A2 GLY 73 H 0.01 0.08 0.04 -0.55 8.43 8.02 1vg5A2 GLY 73 HA2 0.01 0.14 0.32 -0.51 4.01 3.97 1vg5A2 GLY 73 HA3 0.01 0.11 0.20 -0.51 4.01 3.81