============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 9 1.040 -2.396 0.692 -9.838 -99.200 -91.000 TRP6 9 1.020 -1.401 2.613 -10.858 -99.200 -91.000 TYR 11 0.840 0.570 -5.133 -12.506 -99.200 -91.000 PHE 19 1.000 0.588 -8.378 1.005 -99.200 -91.000 TYR 21 0.840 -2.941 -10.215 10.701 -99.200 -91.000 TYR 25 0.840 0.276 -2.840 15.675 -99.200 -91.000 TYR 35 0.840 -7.419 4.345 -1.603 -99.200 -91.000 TRP 61 1.040 4.145 -6.510 5.760 -99.200 -91.000 TRP6 61 1.020 2.250 -5.425 4.784 -99.200 -91.000 HIS 80 0.900 -3.057 8.939 -5.610 -99.200 -91.000 HIS 81 0.900 0.338 17.308 -6.103 -99.200 -91.000 PHE 89 1.000 -3.932 2.048 5.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gv1A5 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.88 2gv1A5 MET 1 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 2gv1A5 MET 1 HB3 0.04 -0.00 0.05 -0.04 2.03 2.08 2gv1A5 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 2gv1A5 MET 1 HG3 -0.04 0.04 -0.23 -0.04 2.56 2.28 2gv1A5 MET 1 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 2gv1A5 SER 2 H -0.00 -0.04 0.13 -0.55 8.46 8.00 2gv1A5 SER 2 HA -0.01 0.21 0.79 -0.75 4.49 4.72 2gv1A5 SER 2 HB2 -0.00 0.07 -0.07 -0.04 3.95 3.90 2gv1A5 SER 2 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2gv1A5 LYS 3 H -0.01 -0.04 0.13 -0.55 8.42 7.95 2gv1A5 LYS 3 HA -0.01 -0.02 0.33 -0.75 4.32 3.86 2gv1A5 LYS 3 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 2gv1A5 LYS 3 HB3 0.01 0.04 0.01 -0.04 1.79 1.82 2gv1A5 LYS 3 HG2 0.02 0.07 0.05 -0.04 1.46 1.55 2gv1A5 LYS 3 HG3 0.01 -0.13 0.08 -0.04 1.46 1.38 2gv1A5 LYS 3 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 2gv1A5 LYS 3 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2gv1A5 LYS 3 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2gv1A5 LYS 3 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2gv1A5 VAL 4 H -0.03 0.50 0.21 -0.55 8.24 8.38 2gv1A5 VAL 4 HA -0.10 0.16 0.77 -0.75 4.13 4.21 2gv1A5 VAL 4 HB -0.06 0.07 -0.08 -0.04 2.12 2.01 2gv1A5 VAL 4 HG13 -0.03 0.02 0.24 -0.04 0.97 1.16 2gv1A5 VAL 4 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 2gv1A5 CYS 5 H -0.02 0.20 0.12 -0.55 8.50 8.25 2gv1A5 CYS 5 HA 0.00 0.28 0.95 -0.75 4.58 5.05 2gv1A5 CYS 5 HB2 0.14 0.19 0.05 -0.04 2.97 3.31 2gv1A5 CYS 5 HB3 0.06 -0.04 -0.16 -0.04 2.97 2.78 2gv1A5 ILE 6 H -0.04 0.40 0.36 -0.55 8.25 8.42 2gv1A5 ILE 6 HA -0.02 0.03 1.00 -0.75 4.18 4.44 2gv1A5 ILE 6 HB -0.10 0.03 0.05 -0.04 1.89 1.83 2gv1A5 ILE 6 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 2gv1A5 ILE 6 HG13 -0.05 0.11 0.01 -0.04 1.21 1.24 2gv1A5 ILE 6 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.64 2gv1A5 ILE 6 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 2gv1A5 ILE 7 H -0.22 0.67 0.28 -0.55 8.25 8.43 2gv1A5 ILE 7 HA -0.54 0.20 0.96 -0.75 4.18 4.05 2gv1A5 ILE 7 HB -0.81 0.00 -0.07 -0.04 1.89 0.97 2gv1A5 ILE 7 HG12 -1.93 -0.04 -0.24 -0.04 1.49 -0.75 2gv1A5 ILE 7 HG13 -0.82 0.05 -0.08 -0.04 1.21 0.32 2gv1A5 ILE 7 HG23 -0.49 0.01 -0.08 -0.04 0.93 0.33 2gv1A5 ILE 7 HD13 -0.26 -0.01 -0.11 -0.04 0.88 0.46 2gv1A5 ALA 8 H -0.48 0.79 0.30 -0.55 8.40 8.46 2gv1A5 ALA 8 HA -0.27 0.23 0.86 -0.75 4.34 4.40 2gv1A5 ALA 8 HB3 -0.17 0.00 0.00 -0.04 1.41 1.21 2gv1A5 TRP 9 H -0.09 0.64 0.29 -0.55 7.97 8.26 2gv1A5 TRP 9 HA -0.18 0.09 0.78 -0.75 4.62 4.55 2gv1A5 TRP 9 HB2 -0.22 0.02 0.22 -0.04 3.23 3.20 2gv1A5 TRP 9 HB3 -0.45 -0.03 -0.05 -0.04 3.23 2.66 2gv1A5 TRP 9 HD1 -0.14 -0.04 -0.10 -0.04 7.22 6.89 2gv1A5 TRP 9 HE1 -0.04 -0.01 -0.10 -0.04 10.20 10.01 2gv1A5 TRP 9 HE3 -0.02 0.05 -0.01 -0.04 7.59 7.57 2gv1A5 TRP 9 HZ2 0.02 -0.00 -0.08 -0.04 7.44 7.33 2gv1A5 TRP 9 HZ3 0.02 0.01 -0.10 -0.04 7.13 7.02 2gv1A5 TRP 9 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 2gv1A5 VAL 10 H -0.07 0.69 0.39 -0.55 8.24 8.71 2gv1A5 VAL 10 HA -0.03 0.11 0.91 -0.75 4.13 4.37 2gv1A5 VAL 10 HB -0.18 -0.14 0.29 -0.04 2.12 2.06 2gv1A5 VAL 10 HG13 -0.21 0.05 -0.03 -0.04 0.97 0.74 2gv1A5 VAL 10 HG23 -0.18 0.04 -0.01 -0.04 0.95 0.75 2gv1A5 TYR 11 H 0.19 0.57 0.38 -0.55 8.29 8.87 2gv1A5 TYR 11 HA 0.01 0.01 0.60 -0.75 4.56 4.42 2gv1A5 TYR 11 HB2 -0.00 -0.02 0.09 -0.04 3.06 3.09 2gv1A5 TYR 11 HB3 -0.00 -0.05 0.11 -0.04 2.98 3.00 2gv1A5 TYR 11 HD2 0.01 0.02 -0.21 -0.04 7.15 6.93 2gv1A5 TYR 11 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 2gv1A5 GLY 12 H 0.14 0.07 0.17 -0.55 8.43 8.27 2gv1A5 GLY 12 HA2 0.05 0.05 0.42 -0.51 4.01 4.02 2gv1A5 GLY 12 HA3 0.04 0.10 0.83 -0.51 4.01 4.46 2gv1A5 ARG 13 H 0.03 0.37 0.24 -0.55 8.46 8.54 2gv1A5 ARG 13 HA 0.03 0.18 0.53 -0.75 4.34 4.33 2gv1A5 ARG 13 HB2 0.03 -0.06 0.32 -0.04 1.90 2.14 2gv1A5 ARG 13 HB3 0.03 0.09 0.13 -0.04 1.80 2.01 2gv1A5 ARG 13 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 2gv1A5 ARG 13 HG3 0.02 -0.01 0.15 -0.04 1.67 1.79 2gv1A5 ARG 13 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 2gv1A5 ARG 13 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 2gv1A5 VAL 14 H 0.01 0.57 0.37 -0.55 8.24 8.64 2gv1A5 VAL 14 HA 0.05 0.10 0.68 -0.75 4.13 4.21 2gv1A5 VAL 14 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 2gv1A5 VAL 14 HG13 -0.41 -0.02 -0.06 -0.04 0.97 0.44 2gv1A5 VAL 14 HG23 -0.11 0.04 -0.37 -0.04 0.95 0.47 2gv1A5 GLN 15 H 0.02 0.22 0.13 -0.55 8.47 8.29 2gv1A5 GLN 15 HA 0.08 -0.05 0.52 -0.75 4.36 4.15 2gv1A5 GLN 15 HB2 0.05 -0.01 0.05 -0.04 2.15 2.20 2gv1A5 GLN 15 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 2gv1A5 GLN 15 HG2 0.03 0.19 -0.08 -0.04 2.40 2.49 2gv1A5 GLN 15 HG3 0.03 0.05 -0.21 -0.04 2.39 2.23 2gv1A5 GLN 15 HE21 0.02 0.13 -0.08 -0.04 6.97 7.01 2gv1A5 GLN 15 HE22 0.03 0.50 0.06 -0.04 7.69 8.24 2gv1A5 GLY 16 H 0.07 0.09 0.15 -0.55 8.43 8.19 2gv1A5 GLY 16 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 2gv1A5 GLY 16 HA3 0.05 0.13 0.36 -0.51 4.01 4.04 2gv1A5 VAL 17 H 0.11 -0.06 -0.30 -0.55 8.24 7.43 2gv1A5 VAL 17 HA 0.07 0.22 0.75 -0.75 4.13 4.42 2gv1A5 VAL 17 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 2gv1A5 VAL 17 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.91 2gv1A5 VAL 17 HG23 0.08 0.05 -0.19 -0.04 0.95 0.85 2gv1A5 GLY 18 H 0.16 -0.12 0.16 -0.55 8.43 8.08 2gv1A5 GLY 18 HA2 0.15 -0.01 0.24 -0.51 4.01 3.88 2gv1A5 GLY 18 HA3 0.13 0.28 0.72 -0.51 4.01 4.64 2gv1A5 PHE 19 H 0.30 0.03 0.13 -0.55 8.34 8.25 2gv1A5 PHE 19 HA 0.20 0.15 0.33 -0.75 4.62 4.54 2gv1A5 PHE 19 HB2 0.08 0.12 0.15 -0.04 3.15 3.46 2gv1A5 PHE 19 HB3 0.13 -0.04 -0.01 -0.04 3.06 3.10 2gv1A5 PHE 19 HD2 0.11 -0.03 -0.06 -0.04 7.28 7.25 2gv1A5 PHE 19 HE2 -0.64 0.07 -0.07 -0.04 7.38 6.69 2gv1A5 PHE 19 HZ -0.55 0.21 0.01 -0.04 7.32 6.94 2gv1A5 ARG 20 H 0.32 0.03 -0.36 -0.55 8.46 7.89 2gv1A5 ARG 20 HA 0.40 0.03 0.39 -0.75 4.34 4.41 2gv1A5 ARG 20 HB2 0.23 0.02 0.13 -0.04 1.90 2.24 2gv1A5 ARG 20 HB3 0.27 0.00 0.06 -0.04 1.80 2.09 2gv1A5 ARG 20 HG2 0.16 0.08 -0.04 -0.04 1.67 1.83 2gv1A5 ARG 20 HG3 0.13 0.03 0.05 -0.04 1.67 1.84 2gv1A5 ARG 20 HD2 0.15 0.04 0.01 -0.04 3.22 3.39 2gv1A5 ARG 20 HD3 0.20 -0.16 -0.01 -0.04 3.22 3.20 2gv1A5 TYR 21 H 0.29 0.57 -0.16 -0.55 8.29 8.44 2gv1A5 TYR 21 HA 0.01 0.17 0.61 -0.75 4.56 4.60 2gv1A5 TYR 21 HB2 0.01 0.27 0.03 -0.04 3.06 3.33 2gv1A5 TYR 21 HB3 -0.06 -0.13 0.18 -0.04 2.98 2.94 2gv1A5 TYR 21 HD2 -0.08 -0.00 -0.06 -0.04 7.15 6.97 2gv1A5 TYR 21 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.71 2gv1A5 THR 22 H -0.10 0.23 0.16 -0.55 8.28 8.02 2gv1A5 THR 22 HA -0.20 0.13 0.53 -0.75 4.39 4.09 2gv1A5 THR 22 HB -0.27 0.08 0.09 -0.04 4.32 4.17 2gv1A5 THR 22 HG23 -1.61 0.03 -0.05 -0.04 1.22 -0.46 2gv1A5 THR 23 H -0.34 0.10 -0.27 -0.55 8.28 7.22 2gv1A5 THR 23 HA -0.36 0.06 0.23 -0.75 4.39 3.57 2gv1A5 THR 23 HB 0.31 0.03 0.02 -0.04 4.32 4.64 2gv1A5 THR 23 HG23 0.28 0.03 -0.22 -0.04 1.22 1.27 2gv1A5 GLN 24 H -0.02 0.18 -0.45 -0.55 8.47 7.64 2gv1A5 GLN 24 HA 0.01 0.07 0.31 -0.75 4.36 4.00 2gv1A5 GLN 24 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 2gv1A5 GLN 24 HB3 0.06 0.05 -0.07 -0.04 2.02 2.02 2gv1A5 GLN 24 HG2 0.25 -0.08 -0.09 -0.04 2.40 2.44 2gv1A5 GLN 24 HG3 0.08 0.07 -0.02 -0.04 2.39 2.48 2gv1A5 GLN 24 HE21 0.22 -0.04 -0.21 -0.04 6.97 6.90 2gv1A5 GLN 24 HE22 0.09 0.05 -0.15 -0.04 7.69 7.65 2gv1A5 TYR 25 H 0.03 0.10 -0.11 -0.55 8.29 7.76 2gv1A5 TYR 25 HA -0.10 0.05 0.28 -0.75 4.56 4.03 2gv1A5 TYR 25 HB2 -0.16 -0.01 0.17 -0.04 3.06 3.02 2gv1A5 TYR 25 HB3 -0.19 -0.01 0.11 -0.04 2.98 2.85 2gv1A5 TYR 25 HD2 -0.10 -0.01 -0.05 -0.04 7.15 6.96 2gv1A5 TYR 25 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 2gv1A5 GLU 26 H -0.13 0.57 -0.04 -0.55 8.60 8.46 2gv1A5 GLU 26 HA -0.07 0.04 0.35 -0.75 4.29 3.86 2gv1A5 GLU 26 HB2 -0.31 0.09 0.01 -0.04 2.09 1.84 2gv1A5 GLU 26 HB3 -0.13 -0.00 -0.02 -0.04 1.99 1.80 2gv1A5 GLU 26 HG2 -0.15 -0.01 0.01 -0.04 2.34 2.15 2gv1A5 GLU 26 HG3 -0.11 0.00 0.01 -0.04 2.34 2.20 2gv1A5 ALA 27 H -0.25 0.43 -0.11 -0.55 8.40 7.91 2gv1A5 ALA 27 HA -0.16 -0.06 0.36 -0.75 4.34 3.72 2gv1A5 ALA 27 HB3 -0.47 0.06 0.09 -0.04 1.41 1.05 2gv1A5 LYS 28 H -0.16 0.47 -0.39 -0.55 8.42 7.78 2gv1A5 LYS 28 HA -0.08 0.01 0.43 -0.75 4.32 3.93 2gv1A5 LYS 28 HB2 -0.18 0.13 0.12 -0.04 1.87 1.90 2gv1A5 LYS 28 HB3 -0.24 -0.01 -0.00 -0.04 1.79 1.50 2gv1A5 LYS 28 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 2gv1A5 LYS 28 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 2gv1A5 LYS 28 HD2 -0.10 -0.03 -0.11 -0.04 1.69 1.41 2gv1A5 LYS 28 HD3 -0.21 -0.02 -0.03 -0.04 1.68 1.38 2gv1A5 LYS 28 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2gv1A5 LYS 28 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 2gv1A5 ARG 29 H -0.12 0.45 -0.15 -0.55 8.46 8.08 2gv1A5 ARG 29 HA -0.08 0.04 0.55 -0.75 4.34 4.09 2gv1A5 ARG 29 HB2 -0.05 0.07 0.15 -0.04 1.90 2.03 2gv1A5 ARG 29 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 2gv1A5 ARG 29 HG2 -0.10 0.20 0.12 -0.04 1.67 1.85 2gv1A5 ARG 29 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.56 2gv1A5 ARG 29 HD2 -0.08 0.02 0.03 -0.04 3.22 3.14 2gv1A5 ARG 29 HD3 -0.17 -0.01 -0.03 -0.04 3.22 2.98 2gv1A5 LEU 30 H -0.06 0.28 -0.11 -0.55 8.37 7.93 2gv1A5 LEU 30 HA -0.03 0.04 0.46 -0.75 4.35 4.07 2gv1A5 LEU 30 HB2 -0.05 0.03 0.14 -0.04 1.64 1.72 2gv1A5 LEU 30 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 2gv1A5 LEU 30 HG -0.04 0.11 0.04 -0.04 1.64 1.70 2gv1A5 LEU 30 HD13 -0.03 -0.05 -0.05 -0.04 0.93 0.77 2gv1A5 LEU 30 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2gv1A5 GLY 31 H -0.05 0.48 -0.05 -0.55 8.43 8.26 2gv1A5 GLY 31 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2gv1A5 GLY 31 HA3 -0.02 0.06 0.59 -0.51 4.01 4.13 2gv1A5 LEU 32 H -0.03 0.11 -0.04 -0.55 8.37 7.87 2gv1A5 LEU 32 HA 0.02 0.08 0.56 -0.75 4.35 4.24 2gv1A5 LEU 32 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 2gv1A5 LEU 32 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 2gv1A5 LEU 32 HG 0.01 0.13 -0.02 -0.04 1.64 1.72 2gv1A5 LEU 32 HD13 -0.02 0.04 -0.03 -0.04 0.93 0.87 2gv1A5 LEU 32 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2gv1A5 THR 33 H 0.06 -0.03 0.06 -0.55 8.28 7.82 2gv1A5 THR 33 HA 0.16 0.16 0.43 -0.75 4.39 4.38 2gv1A5 THR 33 HB 0.09 -0.05 -0.20 -0.04 4.32 4.12 2gv1A5 THR 33 HG23 0.05 0.09 -0.27 -0.04 1.22 1.06 2gv1A5 GLY 34 H 0.12 0.22 -0.00 -0.55 8.43 8.22 2gv1A5 GLY 34 HA2 0.04 -0.02 0.17 -0.51 4.01 3.69 2gv1A5 GLY 34 HA3 0.10 0.42 0.74 -0.51 4.01 4.77 2gv1A5 TYR 35 H -0.22 0.40 0.33 -0.55 8.29 8.25 2gv1A5 TYR 35 HA -0.68 0.23 0.46 -0.75 4.56 3.82 2gv1A5 TYR 35 HB2 -0.20 -0.06 -0.12 -0.04 3.06 2.64 2gv1A5 TYR 35 HB3 -0.21 0.18 -0.01 -0.04 2.98 2.90 2gv1A5 TYR 35 HD2 -0.05 -0.02 -0.36 -0.04 7.15 6.68 2gv1A5 TYR 35 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.71 2gv1A5 ALA 36 H -0.03 0.42 0.27 -0.55 8.40 8.52 2gv1A5 ALA 36 HA 0.09 0.27 0.96 -0.75 4.34 4.91 2gv1A5 ALA 36 HB3 0.28 0.00 0.12 -0.04 1.41 1.77 2gv1A5 LYS 37 H 0.19 0.62 0.23 -0.55 8.42 8.91 2gv1A5 LYS 37 HA 0.09 0.06 0.90 -0.75 4.32 4.61 2gv1A5 LYS 37 HB2 0.30 0.06 0.04 -0.04 1.87 2.24 2gv1A5 LYS 37 HB3 0.11 0.05 0.03 -0.04 1.79 1.94 2gv1A5 LYS 37 HG2 0.02 0.02 0.17 -0.04 1.46 1.62 2gv1A5 LYS 37 HG3 -0.00 -0.14 -0.03 -0.04 1.46 1.25 2gv1A5 LYS 37 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.64 2gv1A5 LYS 37 HD3 -0.10 0.08 0.01 -0.04 1.68 1.63 2gv1A5 LYS 37 HE2 -0.59 -0.07 -0.14 -0.04 2.99 2.16 2gv1A5 LYS 37 HE3 -0.54 0.03 -0.07 -0.04 2.99 2.36 2gv1A5 ASN 38 H 0.06 0.24 0.23 -0.55 8.53 8.51 2gv1A5 ASN 38 HA 0.05 0.10 1.11 -0.75 4.76 5.26 2gv1A5 ASN 38 HB2 0.04 0.03 0.15 -0.04 2.88 3.05 2gv1A5 ASN 38 HB3 0.04 0.10 0.13 -0.04 2.79 3.02 2gv1A5 ASN 38 HD21 0.05 0.05 0.04 -0.04 7.03 7.13 2gv1A5 ASN 38 HD22 0.08 -0.07 0.03 -0.04 7.74 7.73 2gv1A5 LEU 39 H 0.04 0.58 0.32 -0.55 8.37 8.76 2gv1A5 LEU 39 HA 0.04 0.14 0.58 -0.75 4.35 4.37 2gv1A5 LEU 39 HB2 0.02 0.00 0.14 -0.04 1.64 1.76 2gv1A5 LEU 39 HB3 0.01 -0.12 0.14 -0.04 1.64 1.63 2gv1A5 LEU 39 HG 0.11 -0.00 -0.09 -0.04 1.64 1.62 2gv1A5 LEU 39 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.79 2gv1A5 LEU 39 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 2gv1A5 ASP 40 H 0.02 0.17 0.15 -0.55 8.40 8.19 2gv1A5 ASP 40 HA 0.02 0.21 0.61 -0.75 4.63 4.71 2gv1A5 ASP 40 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 2gv1A5 ASP 40 HB3 0.01 0.06 0.18 -0.04 2.70 2.91 2gv1A5 ASP 41 H 0.01 -0.13 -0.30 -0.55 8.40 7.43 2gv1A5 ASP 41 HA 0.01 0.27 0.82 -0.75 4.63 4.97 2gv1A5 ASP 41 HB2 0.00 0.01 -0.06 -0.04 2.71 2.61 2gv1A5 ASP 41 HB3 0.01 -0.09 0.02 -0.04 2.70 2.60 2gv1A5 GLY 42 H 0.02 -0.14 0.04 -0.55 8.43 7.81 2gv1A5 GLY 42 HA2 0.02 0.08 0.26 -0.51 4.01 3.86 2gv1A5 GLY 42 HA3 0.03 0.20 0.70 -0.51 4.01 4.43 2gv1A5 SER 43 H 0.01 -0.21 0.19 -0.55 8.46 7.90 2gv1A5 SER 43 HA -0.02 0.34 0.87 -0.75 4.49 4.93 2gv1A5 SER 43 HB2 -0.10 0.12 0.02 -0.04 3.95 3.95 2gv1A5 SER 43 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2gv1A5 VAL 44 H -0.06 0.59 0.37 -0.55 8.24 8.59 2gv1A5 VAL 44 HA 0.01 0.12 1.05 -0.75 4.13 4.56 2gv1A5 VAL 44 HB -0.14 0.05 0.17 -0.04 2.12 2.16 2gv1A5 VAL 44 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 2gv1A5 VAL 44 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2gv1A5 GLU 45 H 0.04 0.47 0.20 -0.55 8.60 8.76 2gv1A5 GLU 45 HA -0.13 0.15 0.76 -0.75 4.29 4.32 2gv1A5 GLU 45 HB2 0.09 -0.09 0.08 -0.04 2.09 2.13 2gv1A5 GLU 45 HB3 -0.08 0.06 -0.06 -0.04 1.99 1.87 2gv1A5 GLU 45 HG2 0.31 -0.00 -0.20 -0.04 2.34 2.40 2gv1A5 GLU 45 HG3 0.13 -0.07 -0.18 -0.04 2.34 2.18 2gv1A5 VAL 46 H -0.22 0.66 0.36 -0.55 8.24 8.50 2gv1A5 VAL 46 HA -0.09 0.17 1.00 -0.75 4.13 4.46 2gv1A5 VAL 46 HB -0.12 0.02 0.16 -0.04 2.12 2.14 2gv1A5 VAL 46 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 2gv1A5 VAL 46 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 2gv1A5 VAL 47 H -0.27 0.57 0.40 -0.55 8.24 8.39 2gv1A5 VAL 47 HA -0.35 0.29 1.07 -0.75 4.13 4.38 2gv1A5 VAL 47 HB -0.68 -0.17 0.13 -0.04 2.12 1.36 2gv1A5 VAL 47 HG13 -0.52 0.01 -0.01 -0.04 0.97 0.42 2gv1A5 VAL 47 HG23 -0.83 0.04 -0.17 -0.04 0.95 -0.05 2gv1A5 ALA 48 H -0.13 0.40 0.29 -0.55 8.40 8.41 2gv1A5 ALA 48 HA 0.02 0.29 0.79 -0.75 4.34 4.69 2gv1A5 ALA 48 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.31 2gv1A5 CYS 49 H 0.03 0.07 0.04 -0.55 8.50 8.09 2gv1A5 CYS 49 HA 0.01 0.15 0.59 -0.75 4.58 4.58 2gv1A5 CYS 49 HB2 0.04 -0.07 0.06 -0.04 2.97 2.96 2gv1A5 CYS 49 HB3 0.03 -0.05 0.12 -0.04 2.97 3.03 2gv1A5 GLY 50 H 0.01 0.07 0.07 -0.55 8.43 8.02 2gv1A5 GLY 50 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 2gv1A5 GLY 50 HA3 -0.00 0.20 0.68 -0.51 4.01 4.38 2gv1A5 GLU 51 H -0.01 0.15 0.15 -0.55 8.60 8.35 2gv1A5 GLU 51 HA -0.01 0.21 0.75 -0.75 4.29 4.48 2gv1A5 GLU 51 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.16 2gv1A5 GLU 51 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 2gv1A5 GLU 51 HG2 -0.01 0.05 0.15 -0.04 2.34 2.49 2gv1A5 GLU 51 HG3 -0.01 -0.30 -0.00 -0.04 2.34 1.99 2gv1A5 GLU 52 H -0.01 0.24 0.20 -0.55 8.60 8.48 2gv1A5 GLU 52 HA -0.01 0.16 0.29 -0.75 4.29 3.97 2gv1A5 GLU 52 HB2 -0.02 0.07 0.18 -0.04 2.09 2.29 2gv1A5 GLU 52 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2gv1A5 GLU 52 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.21 2gv1A5 GLU 52 HG3 -0.02 0.10 0.02 -0.04 2.34 2.40 2gv1A5 GLY 53 H -0.01 0.11 -0.13 -0.55 8.43 7.85 2gv1A5 GLY 53 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 2gv1A5 GLY 53 HA3 -0.00 0.07 0.22 -0.51 4.01 3.79 2gv1A5 GLN 54 H -0.01 0.24 -0.42 -0.55 8.47 7.74 2gv1A5 GLN 54 HA -0.00 0.09 0.51 -0.75 4.36 4.20 2gv1A5 GLN 54 HB2 -0.01 0.07 0.15 -0.04 2.15 2.33 2gv1A5 GLN 54 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.96 2gv1A5 GLN 54 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 2gv1A5 GLN 54 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 2gv1A5 GLN 54 HE21 -0.01 -0.10 0.08 -0.04 6.97 6.89 2gv1A5 GLN 54 HE22 -0.01 0.34 0.10 -0.04 7.69 8.08 2gv1A5 VAL 55 H -0.01 0.38 -0.10 -0.55 8.24 7.97 2gv1A5 VAL 55 HA -0.01 0.02 0.41 -0.75 4.13 3.79 2gv1A5 VAL 55 HB -0.01 0.09 0.08 -0.04 2.12 2.23 2gv1A5 VAL 55 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.77 2gv1A5 VAL 55 HG23 -0.01 0.05 -0.23 -0.04 0.95 0.71 2gv1A5 GLU 56 H -0.00 0.55 -0.32 -0.55 8.60 8.28 2gv1A5 GLU 56 HA 0.01 -0.01 0.27 -0.75 4.29 3.81 2gv1A5 GLU 56 HB2 -0.00 0.10 0.00 -0.04 2.09 2.16 2gv1A5 GLU 56 HB3 0.01 0.09 -0.04 -0.04 1.99 2.01 2gv1A5 GLU 56 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2gv1A5 GLU 56 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2gv1A5 LYS 57 H 0.01 0.42 -0.49 -0.55 8.42 7.81 2gv1A5 LYS 57 HA 0.03 0.03 0.39 -0.75 4.32 4.01 2gv1A5 LYS 57 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2gv1A5 LYS 57 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 2gv1A5 LYS 57 HG2 0.01 0.16 0.25 -0.04 1.46 1.83 2gv1A5 LYS 57 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 2gv1A5 LYS 57 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 2gv1A5 LYS 57 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2gv1A5 LYS 57 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2gv1A5 LYS 57 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2gv1A5 LEU 58 H 0.03 0.36 -0.12 -0.55 8.37 8.10 2gv1A5 LEU 58 HA 0.13 0.06 0.54 -0.75 4.35 4.33 2gv1A5 LEU 58 HB2 0.08 -0.08 0.03 -0.04 1.64 1.62 2gv1A5 LEU 58 HB3 0.01 0.04 -0.00 -0.04 1.64 1.64 2gv1A5 LEU 58 HG 0.06 0.19 -0.02 -0.04 1.64 1.83 2gv1A5 LEU 58 HD13 0.18 -0.03 -0.21 -0.04 0.93 0.83 2gv1A5 LEU 58 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 2gv1A5 MET 59 H 0.07 0.28 -0.37 -0.55 8.47 7.90 2gv1A5 MET 59 HA 0.08 -0.02 0.41 -0.75 4.52 4.23 2gv1A5 MET 59 HB2 0.02 0.11 0.06 -0.04 2.15 2.29 2gv1A5 MET 59 HB3 -0.00 -0.04 0.00 -0.04 2.03 1.95 2gv1A5 MET 59 HG2 0.04 -0.03 -0.08 -0.04 2.63 2.51 2gv1A5 MET 59 HG3 0.00 0.04 -0.19 -0.04 2.56 2.37 2gv1A5 MET 59 HE3 -0.04 0.00 -0.15 -0.04 2.10 1.88 2gv1A5 GLN 60 H 0.07 0.48 -0.27 -0.55 8.47 8.21 2gv1A5 GLN 60 HA 0.04 0.02 0.41 -0.75 4.36 4.07 2gv1A5 GLN 60 HB2 0.10 0.12 0.12 -0.04 2.15 2.46 2gv1A5 GLN 60 HB3 0.07 -0.04 0.04 -0.04 2.02 2.04 2gv1A5 GLN 60 HG2 0.04 0.04 0.09 -0.04 2.40 2.53 2gv1A5 GLN 60 HG3 0.05 0.07 0.15 -0.04 2.39 2.62 2gv1A5 GLN 60 HE21 0.04 0.03 0.03 -0.04 6.97 7.02 2gv1A5 GLN 60 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2gv1A5 TRP 61 H 0.28 0.25 -0.21 -0.55 7.97 7.74 2gv1A5 TRP 61 HA 0.01 0.04 0.20 -0.75 4.62 4.11 2gv1A5 TRP 61 HB2 0.00 -0.01 0.05 -0.04 3.23 3.24 2gv1A5 TRP 61 HB3 0.02 0.22 0.14 -0.04 3.23 3.56 2gv1A5 TRP 61 HD1 -0.04 0.03 -0.04 -0.04 7.22 7.13 2gv1A5 TRP 61 HE1 -0.19 0.03 -0.03 -0.04 10.20 9.96 2gv1A5 TRP 61 HE3 0.05 0.23 -0.04 -0.04 7.59 7.79 2gv1A5 TRP 61 HZ2 -0.40 0.13 0.11 -0.04 7.44 7.25 2gv1A5 TRP 61 HZ3 0.12 -0.00 -0.07 -0.04 7.13 7.14 2gv1A5 TRP 61 HH2 0.26 -0.00 -0.01 -0.04 7.19 7.39 2gv1A5 LEU 62 H -0.03 0.31 -0.18 -0.55 8.37 7.93 2gv1A5 LEU 62 HA -0.81 -0.01 0.38 -0.75 4.35 3.15 2gv1A5 LEU 62 HB2 -0.09 0.12 0.15 -0.04 1.64 1.78 2gv1A5 LEU 62 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.34 2gv1A5 LEU 62 HG -0.33 -0.03 -0.01 -0.04 1.64 1.23 2gv1A5 LEU 62 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2gv1A5 LEU 62 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 2gv1A5 LYS 63 H -0.11 0.47 -0.29 -0.55 8.42 7.93 2gv1A5 LYS 63 HA -0.07 0.04 0.47 -0.75 4.32 4.00 2gv1A5 LYS 63 HB2 -0.03 0.15 0.15 -0.04 1.87 2.09 2gv1A5 LYS 63 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 2gv1A5 LYS 63 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2gv1A5 LYS 63 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 2gv1A5 LYS 63 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.42 2gv1A5 LYS 63 HD3 -0.02 0.08 -0.11 -0.04 1.68 1.59 2gv1A5 LYS 63 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.79 2gv1A5 LYS 63 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.78 2gv1A5 SER 64 H -0.08 0.42 -0.02 -0.55 8.46 8.23 2gv1A5 SER 64 HA -0.03 0.02 0.40 -0.75 4.49 4.13 2gv1A5 SER 64 HB2 0.03 -0.00 0.09 -0.04 3.95 4.03 2gv1A5 SER 64 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 2gv1A5 GLY 65 H -0.33 0.46 -0.44 -0.55 8.43 7.57 2gv1A5 GLY 65 HA2 -0.17 0.01 0.33 -0.51 4.01 3.67 2gv1A5 GLY 65 HA3 -0.46 -0.04 0.24 -0.51 4.01 3.24 2gv1A5 GLY 66 H -0.04 0.41 -0.56 -0.55 8.43 7.70 2gv1A5 GLY 66 HA2 0.07 -0.08 0.41 -0.51 4.01 3.91 2gv1A5 GLY 66 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 2gv1A5 PRO 67 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2gv1A5 PRO 67 HB2 -0.00 0.01 0.15 -0.04 2.28 2.40 2gv1A5 PRO 67 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 2gv1A5 PRO 67 HG2 -0.01 0.08 0.12 -0.04 2.03 2.18 2gv1A5 PRO 67 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.05 2gv1A5 PRO 67 HD2 -0.02 0.23 -0.00 -0.04 3.68 3.85 2gv1A5 PRO 67 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 2gv1A5 ARG 68 H 0.01 0.42 0.27 -0.55 8.46 8.62 2gv1A5 ARG 68 HA -0.01 0.13 0.77 -0.75 4.34 4.48 2gv1A5 ARG 68 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.85 2gv1A5 ARG 68 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.66 2gv1A5 ARG 68 HG2 -0.02 -0.03 -0.91 -0.04 1.67 0.67 2gv1A5 ARG 68 HG3 -0.06 -0.06 -0.12 -0.04 1.67 1.40 2gv1A5 ARG 68 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2gv1A5 ARG 68 HD3 -0.01 0.17 -0.26 -0.04 3.22 3.08 2gv1A5 SER 69 H 0.02 0.16 0.26 -0.55 8.46 8.35 2gv1A5 SER 69 HA 0.01 0.08 0.56 -0.75 4.49 4.39 2gv1A5 SER 69 HB2 0.00 -0.01 -0.31 -0.04 3.95 3.60 2gv1A5 SER 69 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 2gv1A5 ALA 70 H 0.06 0.03 0.25 -0.55 8.40 8.19 2gv1A5 ALA 70 HA 0.07 0.15 0.56 -0.75 4.34 4.37 2gv1A5 ALA 70 HB3 0.16 0.02 0.15 -0.04 1.41 1.70 2gv1A5 ARG 71 H 0.04 0.38 0.14 -0.55 8.46 8.47 2gv1A5 ARG 71 HA 0.02 0.23 0.77 -0.75 4.34 4.61 2gv1A5 ARG 71 HB2 0.02 0.13 0.06 -0.04 1.90 2.07 2gv1A5 ARG 71 HB3 0.02 -0.18 0.30 -0.04 1.80 1.90 2gv1A5 ARG 71 HG2 0.01 -0.11 0.01 -0.04 1.67 1.55 2gv1A5 ARG 71 HG3 0.01 0.09 -0.03 -0.04 1.67 1.71 2gv1A5 ARG 71 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 2gv1A5 ARG 71 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 2gv1A5 VAL 72 H 0.02 0.33 -0.15 -0.55 8.24 7.89 2gv1A5 VAL 72 HA -0.00 0.10 0.47 -0.75 4.13 3.94 2gv1A5 VAL 72 HB -0.00 0.02 0.09 -0.04 2.12 2.19 2gv1A5 VAL 72 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.72 2gv1A5 VAL 72 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 2gv1A5 GLU 73 H 0.03 0.22 0.19 -0.55 8.60 8.50 2gv1A5 GLU 73 HA 0.00 0.12 0.49 -0.75 4.29 4.15 2gv1A5 GLU 73 HB2 0.03 -0.03 0.09 -0.04 2.09 2.15 2gv1A5 GLU 73 HB3 0.02 -0.07 -0.05 -0.04 1.99 1.86 2gv1A5 GLU 73 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 2gv1A5 GLU 73 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 2gv1A5 ARG 74 H 0.09 0.25 0.04 -0.55 8.46 8.29 2gv1A5 ARG 74 HA 0.03 0.14 0.51 -0.75 4.34 4.26 2gv1A5 ARG 74 HB2 -0.11 -0.10 -0.32 -0.04 1.90 1.33 2gv1A5 ARG 74 HB3 -0.05 -0.00 -0.09 -0.04 1.80 1.62 2gv1A5 ARG 74 HG2 -0.03 0.27 0.15 -0.04 1.67 2.02 2gv1A5 ARG 74 HG3 -0.09 -0.04 -0.05 -0.04 1.67 1.44 2gv1A5 ARG 74 HD2 0.01 -0.06 0.13 -0.04 3.22 3.27 2gv1A5 ARG 74 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2gv1A5 VAL 75 H 0.09 0.25 0.16 -0.55 8.24 8.19 2gv1A5 VAL 75 HA 0.20 0.19 0.92 -0.75 4.13 4.70 2gv1A5 VAL 75 HB 0.01 0.05 -0.14 -0.04 2.12 2.01 2gv1A5 VAL 75 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2gv1A5 VAL 75 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.64 2gv1A5 LEU 76 H 0.23 0.57 0.29 -0.55 8.37 8.92 2gv1A5 LEU 76 HA 0.15 0.15 0.92 -0.75 4.35 4.82 2gv1A5 LEU 76 HB2 0.41 -0.03 -0.05 -0.04 1.64 1.93 2gv1A5 LEU 76 HB3 0.46 -0.05 0.11 -0.04 1.64 2.13 2gv1A5 LEU 76 HG 0.21 0.10 -0.06 -0.04 1.64 1.86 2gv1A5 LEU 76 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 2gv1A5 LEU 76 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 2gv1A5 SER 77 H 0.07 0.18 0.18 -0.55 8.46 8.35 2gv1A5 SER 77 HA -0.09 0.24 0.92 -0.75 4.49 4.80 2gv1A5 SER 77 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2gv1A5 SER 77 HB3 -0.06 0.02 -0.03 -0.04 3.93 3.82 2gv1A5 GLU 78 H -0.16 0.63 0.39 -0.55 8.60 8.90 2gv1A5 GLU 78 HA 0.06 0.17 0.82 -0.75 4.29 4.59 2gv1A5 GLU 78 HB2 0.04 -0.00 0.02 -0.04 2.09 2.11 2gv1A5 GLU 78 HB3 0.14 0.08 -0.04 -0.04 1.99 2.12 2gv1A5 GLU 78 HG2 0.42 -0.04 -0.04 -0.04 2.34 2.64 2gv1A5 GLU 78 HG3 0.18 0.03 0.07 -0.04 2.34 2.57 2gv1A5 PRO 79 HA 0.01 0.11 0.54 -0.51 4.44 4.59 2gv1A5 PRO 79 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2gv1A5 PRO 79 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2gv1A5 PRO 79 HG2 0.06 0.02 0.15 -0.04 2.03 2.22 2gv1A5 PRO 79 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2gv1A5 PRO 79 HD2 0.09 0.09 0.24 -0.04 3.68 4.05 2gv1A5 PRO 79 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 2gv1A5 HIS 80 H 0.07 0.61 0.35 -0.55 8.41 8.89 2gv1A5 HIS 80 HA 0.02 0.10 0.73 -0.75 4.63 4.72 2gv1A5 HIS 80 HB2 -0.11 -0.09 -0.36 -0.04 3.26 2.67 2gv1A5 HIS 80 HB3 -0.06 -0.01 -0.43 -0.04 3.20 2.65 2gv1A5 HIS 80 HD2 -0.01 0.03 -0.12 -0.04 6.97 6.83 2gv1A5 HIS 80 HE1 0.05 -0.02 -0.11 -0.04 7.75 7.63 2gv1A5 HIS 81 H -0.01 0.17 -0.04 -0.55 8.41 7.98 2gv1A5 HIS 81 HA -0.05 0.18 0.78 -0.75 4.63 4.78 2gv1A5 HIS 81 HB2 -0.03 -0.02 -0.06 -0.04 3.26 3.11 2gv1A5 HIS 81 HB3 -0.05 -0.03 0.15 -0.04 3.20 3.22 2gv1A5 HIS 81 HD2 -0.02 0.13 -0.07 -0.04 6.97 6.96 2gv1A5 HIS 81 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2gv1A5 PRO 82 HA -0.11 0.01 0.35 -0.51 4.44 4.18 2gv1A5 PRO 82 HB2 0.03 0.13 -0.08 -0.04 2.28 2.32 2gv1A5 PRO 82 HB3 -0.06 -0.04 -0.03 -0.04 2.02 1.85 2gv1A5 PRO 82 HG2 0.07 0.08 -0.03 -0.04 2.03 2.11 2gv1A5 PRO 82 HG3 0.14 -0.04 -0.07 -0.04 2.03 2.01 2gv1A5 PRO 82 HD2 0.08 0.14 0.14 -0.04 3.68 4.00 2gv1A5 PRO 82 HD3 -0.16 0.03 -0.44 -0.04 3.65 3.05 2gv1A5 SER 83 H -0.04 0.04 0.15 -0.55 8.46 8.06 2gv1A5 SER 83 HA -0.06 0.08 0.57 -0.75 4.49 4.32 2gv1A5 SER 83 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.91 2gv1A5 SER 83 HB3 -0.06 0.02 0.10 -0.04 3.93 3.96 2gv1A5 GLY 84 H -0.01 0.06 0.14 -0.55 8.43 8.07 2gv1A5 GLY 84 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2gv1A5 GLY 84 HA3 0.01 0.10 0.43 -0.51 4.01 4.04 2gv1A5 GLU 85 H 0.02 0.10 0.14 -0.55 8.60 8.31 2gv1A5 GLU 85 HA 0.03 0.11 0.78 -0.75 4.29 4.46 2gv1A5 GLU 85 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 2gv1A5 GLU 85 HB3 0.02 -0.04 0.07 -0.04 1.99 1.99 2gv1A5 GLU 85 HG2 0.02 0.12 -0.27 -0.04 2.34 2.16 2gv1A5 GLU 85 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 2gv1A5 LEU 86 H 0.04 0.09 0.10 -0.55 8.37 8.05 2gv1A5 LEU 86 HA 0.04 0.11 0.63 -0.75 4.35 4.38 2gv1A5 LEU 86 HB2 0.06 -0.01 0.04 -0.04 1.64 1.70 2gv1A5 LEU 86 HB3 0.06 -0.01 -0.14 -0.04 1.64 1.51 2gv1A5 LEU 86 HG 0.07 0.01 0.03 -0.04 1.64 1.71 2gv1A5 LEU 86 HD13 0.08 0.03 -0.11 -0.04 0.93 0.89 2gv1A5 LEU 86 HD23 0.12 -0.06 -0.04 -0.04 0.89 0.88 2gv1A5 THR 87 H 0.03 0.09 0.11 -0.55 8.28 7.97 2gv1A5 THR 87 HA 0.02 0.13 0.54 -0.75 4.39 4.32 2gv1A5 THR 87 HB 0.01 0.04 0.05 -0.04 4.32 4.38 2gv1A5 THR 87 HG23 0.01 0.01 0.01 -0.04 1.22 1.22 2gv1A5 ASP 88 H 0.03 0.09 0.13 -0.55 8.40 8.10 2gv1A5 ASP 88 HA 0.06 0.24 0.76 -0.75 4.63 4.93 2gv1A5 ASP 88 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2gv1A5 ASP 88 HB3 0.05 0.08 0.07 -0.04 2.70 2.86 2gv1A5 PHE 89 H 0.18 0.20 0.13 -0.55 8.34 8.30 2gv1A5 PHE 89 HA 0.05 0.21 0.56 -0.75 4.62 4.69 2gv1A5 PHE 89 HB2 0.01 0.09 -0.10 -0.04 3.15 3.11 2gv1A5 PHE 89 HB3 0.01 0.01 0.03 -0.04 3.06 3.06 2gv1A5 PHE 89 HD2 0.01 0.04 -0.39 -0.04 7.28 6.90 2gv1A5 PHE 89 HE2 0.03 -0.08 -0.24 -0.04 7.38 7.04 2gv1A5 PHE 89 HZ 0.09 -0.13 -0.10 -0.04 7.32 7.14 2gv1A5 ARG 90 H -1.11 0.34 0.21 -0.55 8.46 7.35 2gv1A5 ARG 90 HA -0.25 0.13 0.58 -0.75 4.34 4.05 2gv1A5 ARG 90 HB2 -0.13 -0.02 0.15 -0.04 1.90 1.86 2gv1A5 ARG 90 HB3 -0.12 0.10 -0.26 -0.04 1.80 1.47 2gv1A5 ARG 90 HG2 -0.17 0.09 0.05 -0.04 1.67 1.60 2gv1A5 ARG 90 HG3 -0.15 -0.05 -0.18 -0.04 1.67 1.25 2gv1A5 ARG 90 HD2 -0.06 0.07 -0.06 -0.04 3.22 3.12 2gv1A5 ARG 90 HD3 -0.10 -0.05 -0.06 -0.04 3.22 2.97 2gv1A5 ILE 91 H -0.12 0.29 0.20 -0.55 8.25 8.07 2gv1A5 ILE 91 HA -0.05 0.05 0.84 -0.75 4.18 4.27 2gv1A5 ILE 91 HB 0.06 0.02 0.12 -0.04 1.89 2.05 2gv1A5 ILE 91 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 2gv1A5 ILE 91 HG13 -0.00 0.03 -0.00 -0.04 1.21 1.19 2gv1A5 ILE 91 HG23 0.15 0.00 -0.12 -0.04 0.93 0.93 2gv1A5 ILE 91 HD13 0.05 0.02 0.00 -0.04 0.88 0.91 2gv1A5 ARG 92 H 0.04 0.53 0.15 -0.55 8.46 8.63 2gv1A5 ARG 92 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 2gv1A5 ARG 92 HB2 0.00 0.12 -0.12 -0.04 1.90 1.87 2gv1A5 ARG 92 HB3 0.01 0.02 0.09 -0.04 1.80 1.87 2gv1A5 ARG 92 HG2 0.05 0.06 0.13 -0.04 1.67 1.88 2gv1A5 ARG 92 HG3 0.04 0.00 -0.10 -0.04 1.67 1.58 2gv1A5 ARG 92 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 2gv1A5 ARG 92 HD3 0.06 -0.05 0.02 -0.04 3.22 3.21