============================================================================= 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 -2.603 0.589 -9.785 -99.200 -91.000 TRP6 9 1.020 -1.868 2.691 -10.667 -99.200 -91.000 TYR 11 0.840 1.279 -4.985 -12.902 -99.200 -91.000 PHE 19 1.000 0.879 -8.077 0.965 -99.200 -91.000 TYR 21 0.840 -3.267 -10.403 10.303 -99.200 -91.000 TYR 25 0.840 1.119 -2.597 15.734 -99.200 -91.000 TYR 35 0.840 -7.841 4.023 -1.482 -99.200 -91.000 TRP 61 1.040 4.586 -6.203 6.184 -99.200 -91.000 TRP6 61 1.020 2.649 -5.238 5.170 -99.200 -91.000 HIS 80 0.900 -2.815 8.769 -6.107 -99.200 -91.000 HIS 81 0.900 -0.118 17.479 -5.929 -99.200 -91.000 PHE 89 1.000 -3.902 1.945 5.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gv1A20 MET 1 HA 0.02 -0.11 0.22 -0.75 4.52 3.89 2gv1A20 MET 1 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2gv1A20 MET 1 HB3 0.01 0.03 -0.03 -0.04 2.03 2.01 2gv1A20 MET 1 HG2 0.08 0.00 0.03 -0.04 2.63 2.69 2gv1A20 MET 1 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 2gv1A20 MET 1 HE3 0.07 -0.00 0.00 -0.04 2.10 2.13 2gv1A20 SER 2 H -0.00 -0.05 0.14 -0.55 8.46 8.00 2gv1A20 SER 2 HA -0.01 0.17 0.76 -0.75 4.49 4.66 2gv1A20 SER 2 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 2gv1A20 SER 2 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.82 2gv1A20 LYS 3 H -0.01 -0.03 0.14 -0.55 8.42 7.97 2gv1A20 LYS 3 HA -0.02 -0.00 0.17 -0.75 4.32 3.72 2gv1A20 LYS 3 HB2 0.00 -0.05 0.01 -0.04 1.87 1.78 2gv1A20 LYS 3 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 2gv1A20 LYS 3 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.17 2gv1A20 LYS 3 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 2gv1A20 LYS 3 HD2 -0.02 -0.08 0.11 -0.04 1.69 1.66 2gv1A20 LYS 3 HD3 0.03 0.10 0.00 -0.04 1.68 1.77 2gv1A20 LYS 3 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 2gv1A20 LYS 3 HE3 0.02 -0.09 0.09 -0.04 2.99 2.96 2gv1A20 VAL 4 H -0.02 0.46 0.23 -0.55 8.24 8.35 2gv1A20 VAL 4 HA -0.08 0.19 0.87 -0.75 4.13 4.35 2gv1A20 VAL 4 HB -0.05 0.10 0.00 -0.04 2.12 2.13 2gv1A20 VAL 4 HG13 -0.02 -0.01 0.27 -0.04 0.97 1.17 2gv1A20 VAL 4 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 2gv1A20 CYS 5 H -0.03 0.24 0.18 -0.55 8.50 8.34 2gv1A20 CYS 5 HA 0.01 0.27 0.94 -0.75 4.58 5.04 2gv1A20 CYS 5 HB2 0.14 0.15 -0.00 -0.04 2.97 3.22 2gv1A20 CYS 5 HB3 0.09 -0.05 -0.05 -0.04 2.97 2.91 2gv1A20 ILE 6 H -0.04 0.38 0.34 -0.55 8.25 8.38 2gv1A20 ILE 6 HA -0.02 0.12 0.96 -0.75 4.18 4.49 2gv1A20 ILE 6 HB -0.09 0.03 -0.04 -0.04 1.89 1.74 2gv1A20 ILE 6 HG12 -0.09 -0.09 0.07 -0.04 1.49 1.35 2gv1A20 ILE 6 HG13 -0.05 -0.03 -0.08 -0.04 1.21 1.01 2gv1A20 ILE 6 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.72 2gv1A20 ILE 6 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.82 2gv1A20 ILE 7 H -0.22 0.62 0.24 -0.55 8.25 8.34 2gv1A20 ILE 7 HA -0.61 0.21 1.02 -0.75 4.18 4.04 2gv1A20 ILE 7 HB -1.05 -0.02 -0.06 -0.04 1.89 0.72 2gv1A20 ILE 7 HG12 -2.52 -0.04 -0.18 -0.04 1.49 -1.29 2gv1A20 ILE 7 HG13 -1.05 0.06 -0.07 -0.04 1.21 0.11 2gv1A20 ILE 7 HG23 -0.48 0.02 -0.04 -0.04 0.93 0.40 2gv1A20 ILE 7 HD13 -0.53 -0.01 -0.10 -0.04 0.88 0.20 2gv1A20 ALA 8 H -0.48 0.76 0.29 -0.55 8.40 8.43 2gv1A20 ALA 8 HA -0.19 0.24 0.83 -0.75 4.34 4.47 2gv1A20 ALA 8 HB3 -0.16 -0.00 0.02 -0.04 1.41 1.22 2gv1A20 TRP 9 H -0.02 0.63 0.25 -0.55 7.97 8.29 2gv1A20 TRP 9 HA -0.18 0.10 0.84 -0.75 4.62 4.63 2gv1A20 TRP 9 HB2 -0.27 0.04 0.18 -0.04 3.23 3.13 2gv1A20 TRP 9 HB3 -0.40 -0.03 -0.05 -0.04 3.23 2.72 2gv1A20 TRP 9 HD1 -0.13 -0.03 -0.09 -0.04 7.22 6.92 2gv1A20 TRP 9 HE1 -0.05 -0.02 -0.08 -0.04 10.20 10.01 2gv1A20 TRP 9 HE3 -0.08 0.08 -0.05 -0.04 7.59 7.50 2gv1A20 TRP 9 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.33 2gv1A20 TRP 9 HZ3 -0.01 0.02 -0.08 -0.04 7.13 7.02 2gv1A20 TRP 9 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 2gv1A20 VAL 10 H -0.03 0.62 0.39 -0.55 8.24 8.68 2gv1A20 VAL 10 HA -0.05 0.15 0.94 -0.75 4.13 4.42 2gv1A20 VAL 10 HB -0.12 -0.18 0.36 -0.04 2.12 2.14 2gv1A20 VAL 10 HG13 -0.17 0.02 -0.06 -0.04 0.97 0.72 2gv1A20 VAL 10 HG23 -0.21 0.03 -0.06 -0.04 0.95 0.67 2gv1A20 TYR 11 H 0.16 0.63 0.37 -0.55 8.29 8.90 2gv1A20 TYR 11 HA 0.01 0.05 0.69 -0.75 4.56 4.55 2gv1A20 TYR 11 HB2 -0.00 -0.04 0.10 -0.04 3.06 3.08 2gv1A20 TYR 11 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 2gv1A20 TYR 11 HD2 0.00 0.01 -0.18 -0.04 7.15 6.93 2gv1A20 TYR 11 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.69 2gv1A20 GLY 12 H 0.15 0.08 0.18 -0.55 8.43 8.31 2gv1A20 GLY 12 HA2 0.05 0.05 0.44 -0.51 4.01 4.03 2gv1A20 GLY 12 HA3 0.05 0.10 0.80 -0.51 4.01 4.45 2gv1A20 ARG 13 H 0.03 0.27 0.23 -0.55 8.46 8.44 2gv1A20 ARG 13 HA 0.03 0.23 0.43 -0.75 4.34 4.28 2gv1A20 ARG 13 HB2 0.03 -0.10 0.31 -0.04 1.90 2.10 2gv1A20 ARG 13 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 2gv1A20 ARG 13 HG2 0.03 0.03 0.02 -0.04 1.67 1.71 2gv1A20 ARG 13 HG3 0.02 -0.00 0.14 -0.04 1.67 1.79 2gv1A20 ARG 13 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 2gv1A20 ARG 13 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2gv1A20 VAL 14 H 0.02 0.63 0.36 -0.55 8.24 8.70 2gv1A20 VAL 14 HA 0.07 0.12 0.57 -0.75 4.13 4.14 2gv1A20 VAL 14 HB -0.07 -0.02 0.00 -0.04 2.12 1.99 2gv1A20 VAL 14 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.62 2gv1A20 VAL 14 HG23 -0.03 0.03 -0.40 -0.04 0.95 0.51 2gv1A20 GLN 15 H 0.03 0.20 0.05 -0.55 8.47 8.20 2gv1A20 GLN 15 HA 0.08 -0.02 0.47 -0.75 4.36 4.14 2gv1A20 GLN 15 HB2 0.05 -0.01 0.04 -0.04 2.15 2.19 2gv1A20 GLN 15 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 2gv1A20 GLN 15 HG2 0.04 0.15 -0.21 -0.04 2.40 2.34 2gv1A20 GLN 15 HG3 0.04 0.04 -0.25 -0.04 2.39 2.18 2gv1A20 GLN 15 HE21 0.04 0.17 -0.05 -0.04 6.97 7.09 2gv1A20 GLN 15 HE22 0.04 0.52 0.05 -0.04 7.69 8.26 2gv1A20 GLY 16 H 0.08 0.10 0.08 -0.55 8.43 8.14 2gv1A20 GLY 16 HA2 0.06 0.04 0.36 -0.51 4.01 3.96 2gv1A20 GLY 16 HA3 0.06 0.22 0.58 -0.51 4.01 4.36 2gv1A20 VAL 17 H 0.10 0.40 -0.56 -0.55 8.24 7.63 2gv1A20 VAL 17 HA 0.08 0.11 0.27 -0.75 4.13 3.84 2gv1A20 VAL 17 HB 0.10 0.05 -0.01 -0.04 2.12 2.22 2gv1A20 VAL 17 HG13 0.20 0.02 -0.13 -0.04 0.97 1.01 2gv1A20 VAL 17 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 2gv1A20 GLY 18 H 0.14 -0.07 -0.54 -0.55 8.43 7.41 2gv1A20 GLY 18 HA2 0.15 -0.05 0.20 -0.51 4.01 3.80 2gv1A20 GLY 18 HA3 0.15 0.18 0.38 -0.51 4.01 4.21 2gv1A20 PHE 19 H 0.31 0.07 -0.12 -0.55 8.34 8.04 2gv1A20 PHE 19 HA 0.19 0.18 0.23 -0.75 4.62 4.46 2gv1A20 PHE 19 HB2 0.07 0.07 0.02 -0.04 3.15 3.27 2gv1A20 PHE 19 HB3 0.12 -0.05 -0.08 -0.04 3.06 3.01 2gv1A20 PHE 19 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.16 2gv1A20 PHE 19 HE2 -0.53 0.01 -0.08 -0.04 7.38 6.74 2gv1A20 PHE 19 HZ -0.45 0.20 0.09 -0.04 7.32 7.12 2gv1A20 ARG 20 H 0.32 0.02 -0.46 -0.55 8.46 7.79 2gv1A20 ARG 20 HA 0.41 0.03 0.37 -0.75 4.34 4.39 2gv1A20 ARG 20 HB2 0.24 0.01 0.15 -0.04 1.90 2.26 2gv1A20 ARG 20 HB3 0.26 0.01 0.05 -0.04 1.80 2.09 2gv1A20 ARG 20 HG2 0.17 -0.07 -0.03 -0.04 1.67 1.70 2gv1A20 ARG 20 HG3 0.16 0.12 -0.16 -0.04 1.67 1.74 2gv1A20 ARG 20 HD2 0.10 0.04 0.08 -0.04 3.22 3.40 2gv1A20 ARG 20 HD3 0.10 -0.06 0.10 -0.04 3.22 3.32 2gv1A20 TYR 21 H 0.35 0.60 -0.28 -0.55 8.29 8.41 2gv1A20 TYR 21 HA 0.05 0.15 0.57 -0.75 4.56 4.58 2gv1A20 TYR 21 HB2 0.06 0.28 0.07 -0.04 3.06 3.42 2gv1A20 TYR 21 HB3 0.03 -0.10 0.18 -0.04 2.98 3.05 2gv1A20 TYR 21 HD2 -0.01 0.04 -0.12 -0.04 7.15 7.02 2gv1A20 TYR 21 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2gv1A20 THR 22 H 0.05 0.26 0.15 -0.55 8.28 8.19 2gv1A20 THR 22 HA -0.06 0.11 0.67 -0.75 4.39 4.35 2gv1A20 THR 22 HB -0.13 0.07 0.05 -0.04 4.32 4.27 2gv1A20 THR 22 HG23 -0.99 0.03 -0.02 -0.04 1.22 0.20 2gv1A20 THR 23 H -0.10 0.13 -0.47 -0.55 8.28 7.29 2gv1A20 THR 23 HA -0.46 0.10 0.50 -0.75 4.39 3.78 2gv1A20 THR 23 HB 0.38 0.04 0.02 -0.04 4.32 4.72 2gv1A20 THR 23 HG23 0.29 0.03 -0.19 -0.04 1.22 1.31 2gv1A20 GLN 24 H -0.01 0.16 -0.36 -0.55 8.47 7.71 2gv1A20 GLN 24 HA -0.02 0.10 0.28 -0.75 4.36 3.97 2gv1A20 GLN 24 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 2gv1A20 GLN 24 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 2gv1A20 GLN 24 HG2 0.25 -0.07 -0.07 -0.04 2.40 2.46 2gv1A20 GLN 24 HG3 0.09 0.08 -0.01 -0.04 2.39 2.50 2gv1A20 GLN 24 HE21 0.32 -0.04 -0.21 -0.04 6.97 7.00 2gv1A20 GLN 24 HE22 0.15 0.09 -0.16 -0.04 7.69 7.73 2gv1A20 TYR 25 H 0.03 0.08 -0.19 -0.55 8.29 7.66 2gv1A20 TYR 25 HA -0.09 0.07 0.25 -0.75 4.56 4.03 2gv1A20 TYR 25 HB2 -0.13 -0.03 0.14 -0.04 3.06 3.00 2gv1A20 TYR 25 HB3 -0.20 0.05 0.09 -0.04 2.98 2.87 2gv1A20 TYR 25 HD2 -0.08 0.00 -0.06 -0.04 7.15 6.97 2gv1A20 TYR 25 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.76 2gv1A20 GLU 26 H -0.17 0.50 -0.06 -0.55 8.60 8.33 2gv1A20 GLU 26 HA -0.06 0.03 0.36 -0.75 4.29 3.87 2gv1A20 GLU 26 HB2 -0.39 0.15 0.18 -0.04 2.09 1.99 2gv1A20 GLU 26 HB3 -0.11 -0.02 0.02 -0.04 1.99 1.84 2gv1A20 GLU 26 HG2 -0.24 -0.02 0.05 -0.04 2.34 2.09 2gv1A20 GLU 26 HG3 -0.28 0.02 0.04 -0.04 2.34 2.08 2gv1A20 ALA 27 H -0.24 0.52 -0.10 -0.55 8.40 8.04 2gv1A20 ALA 27 HA -0.15 -0.08 0.32 -0.75 4.34 3.67 2gv1A20 ALA 27 HB3 -0.42 0.05 0.08 -0.04 1.41 1.08 2gv1A20 LYS 28 H -0.14 0.52 -0.34 -0.55 8.42 7.90 2gv1A20 LYS 28 HA -0.07 0.02 0.52 -0.75 4.32 4.03 2gv1A20 LYS 28 HB2 -0.19 0.14 0.13 -0.04 1.87 1.91 2gv1A20 LYS 28 HB3 -0.18 -0.02 -0.03 -0.04 1.79 1.51 2gv1A20 LYS 28 HG2 -0.07 -0.02 0.06 -0.04 1.46 1.39 2gv1A20 LYS 28 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.37 2gv1A20 LYS 28 HD2 -0.14 -0.03 -0.07 -0.04 1.69 1.41 2gv1A20 LYS 28 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.44 2gv1A20 LYS 28 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.89 2gv1A20 LYS 28 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2gv1A20 ARG 29 H -0.09 0.46 -0.08 -0.55 8.46 8.19 2gv1A20 ARG 29 HA -0.05 0.03 0.51 -0.75 4.34 4.07 2gv1A20 ARG 29 HB2 -0.02 0.08 0.17 -0.04 1.90 2.09 2gv1A20 ARG 29 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 2gv1A20 ARG 29 HG2 -0.01 0.20 0.09 -0.04 1.67 1.91 2gv1A20 ARG 29 HG3 0.03 -0.07 0.02 -0.04 1.67 1.62 2gv1A20 ARG 29 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.19 2gv1A20 ARG 29 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.06 2gv1A20 LEU 30 H -0.05 0.30 -0.12 -0.55 8.37 7.95 2gv1A20 LEU 30 HA -0.02 0.08 0.57 -0.75 4.35 4.23 2gv1A20 LEU 30 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 2gv1A20 LEU 30 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 2gv1A20 LEU 30 HG -0.01 0.06 -0.12 -0.04 1.64 1.54 2gv1A20 LEU 30 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2gv1A20 LEU 30 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2gv1A20 GLY 31 H -0.04 0.32 -0.22 -0.55 8.43 7.94 2gv1A20 GLY 31 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 2gv1A20 GLY 31 HA3 -0.01 0.03 0.54 -0.51 4.01 4.05 2gv1A20 LEU 32 H -0.04 0.30 0.06 -0.55 8.37 8.14 2gv1A20 LEU 32 HA 0.01 0.17 0.62 -0.75 4.35 4.40 2gv1A20 LEU 32 HB2 -0.07 -0.04 0.10 -0.04 1.64 1.59 2gv1A20 LEU 32 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 2gv1A20 LEU 32 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 2gv1A20 LEU 32 HD13 -0.00 -0.02 -0.43 -0.04 0.93 0.43 2gv1A20 LEU 32 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.53 2gv1A20 THR 33 H 0.06 0.21 0.20 -0.55 8.28 8.20 2gv1A20 THR 33 HA 0.17 0.07 0.50 -0.75 4.39 4.38 2gv1A20 THR 33 HB 0.09 -0.07 -0.27 -0.04 4.32 4.03 2gv1A20 THR 33 HG23 0.05 0.09 -0.14 -0.04 1.22 1.19 2gv1A20 GLY 34 H 0.13 0.21 -0.07 -0.55 8.43 8.15 2gv1A20 GLY 34 HA2 0.11 -0.01 0.19 -0.51 4.01 3.79 2gv1A20 GLY 34 HA3 0.10 0.32 0.59 -0.51 4.01 4.51 2gv1A20 TYR 35 H -0.15 0.35 0.30 -0.55 8.29 8.24 2gv1A20 TYR 35 HA -0.73 0.21 0.45 -0.75 4.56 3.73 2gv1A20 TYR 35 HB2 -0.22 -0.01 -0.15 -0.04 3.06 2.64 2gv1A20 TYR 35 HB3 -0.21 0.17 -0.07 -0.04 2.98 2.83 2gv1A20 TYR 35 HD2 -0.06 -0.02 -0.39 -0.04 7.15 6.64 2gv1A20 TYR 35 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 2gv1A20 ALA 36 H -0.07 0.38 0.20 -0.55 8.40 8.37 2gv1A20 ALA 36 HA 0.04 0.26 0.94 -0.75 4.34 4.82 2gv1A20 ALA 36 HB3 0.28 -0.01 0.09 -0.04 1.41 1.74 2gv1A20 LYS 37 H 0.10 0.55 0.22 -0.55 8.42 8.74 2gv1A20 LYS 37 HA 0.10 0.09 0.87 -0.75 4.32 4.63 2gv1A20 LYS 37 HB2 0.31 0.05 0.02 -0.04 1.87 2.21 2gv1A20 LYS 37 HB3 0.12 0.03 0.03 -0.04 1.79 1.93 2gv1A20 LYS 37 HG2 0.05 -0.03 0.09 -0.04 1.46 1.53 2gv1A20 LYS 37 HG3 0.12 -0.02 -0.25 -0.04 1.46 1.28 2gv1A20 LYS 37 HD2 -0.10 -0.01 -0.08 -0.04 1.69 1.46 2gv1A20 LYS 37 HD3 0.02 0.00 -0.01 -0.04 1.68 1.64 2gv1A20 LYS 37 HE2 -0.18 0.04 -0.06 -0.04 2.99 2.75 2gv1A20 LYS 37 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 2gv1A20 ASN 38 H 0.07 0.25 0.22 -0.55 8.53 8.52 2gv1A20 ASN 38 HA 0.05 0.09 1.10 -0.75 4.76 5.25 2gv1A20 ASN 38 HB2 0.05 0.03 0.16 -0.04 2.88 3.08 2gv1A20 ASN 38 HB3 0.05 0.07 0.12 -0.04 2.79 2.99 2gv1A20 ASN 38 HD21 0.06 0.04 0.04 -0.04 7.03 7.14 2gv1A20 ASN 38 HD22 0.09 -0.08 0.02 -0.04 7.74 7.72 2gv1A20 LEU 39 H 0.06 0.56 0.33 -0.55 8.37 8.77 2gv1A20 LEU 39 HA 0.06 0.14 0.54 -0.75 4.35 4.35 2gv1A20 LEU 39 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 2gv1A20 LEU 39 HB3 0.04 -0.13 0.16 -0.04 1.64 1.66 2gv1A20 LEU 39 HG 0.14 0.01 -0.08 -0.04 1.64 1.67 2gv1A20 LEU 39 HD13 0.04 0.02 -0.06 -0.04 0.93 0.88 2gv1A20 LEU 39 HD23 0.09 0.03 0.01 -0.04 0.89 0.97 2gv1A20 ASP 40 H 0.03 0.17 0.16 -0.55 8.40 8.21 2gv1A20 ASP 40 HA 0.03 0.21 0.68 -0.75 4.63 4.80 2gv1A20 ASP 40 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2gv1A20 ASP 40 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 2gv1A20 ASP 41 H 0.03 -0.09 -0.25 -0.55 8.40 7.53 2gv1A20 ASP 41 HA 0.02 0.27 0.80 -0.75 4.63 4.96 2gv1A20 ASP 41 HB2 0.01 -0.00 -0.08 -0.04 2.71 2.60 2gv1A20 ASP 41 HB3 0.02 -0.06 0.00 -0.04 2.70 2.62 2gv1A20 GLY 42 H 0.03 -0.04 -0.01 -0.55 8.43 7.87 2gv1A20 GLY 42 HA2 0.03 0.06 0.22 -0.51 4.01 3.81 2gv1A20 GLY 42 HA3 0.03 0.22 0.82 -0.51 4.01 4.57 2gv1A20 SER 43 H 0.03 -0.17 0.16 -0.55 8.46 7.94 2gv1A20 SER 43 HA 0.02 0.32 0.88 -0.75 4.49 4.95 2gv1A20 SER 43 HB2 0.00 0.11 0.08 -0.04 3.95 4.09 2gv1A20 SER 43 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2gv1A20 VAL 44 H -0.03 0.44 0.34 -0.55 8.24 8.44 2gv1A20 VAL 44 HA 0.02 0.11 1.04 -0.75 4.13 4.55 2gv1A20 VAL 44 HB -0.14 0.03 0.12 -0.04 2.12 2.09 2gv1A20 VAL 44 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.75 2gv1A20 VAL 44 HG23 -0.01 -0.02 -0.19 -0.04 0.95 0.68 2gv1A20 GLU 45 H 0.02 0.52 0.26 -0.55 8.60 8.85 2gv1A20 GLU 45 HA -0.20 0.14 0.82 -0.75 4.29 4.30 2gv1A20 GLU 45 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 2gv1A20 GLU 45 HB3 -0.21 0.05 -0.05 -0.04 1.99 1.74 2gv1A20 GLU 45 HG2 0.30 0.01 -0.19 -0.04 2.34 2.41 2gv1A20 GLU 45 HG3 0.12 -0.08 -0.16 -0.04 2.34 2.19 2gv1A20 VAL 46 H -0.27 0.63 0.28 -0.55 8.24 8.34 2gv1A20 VAL 46 HA -0.14 0.18 1.02 -0.75 4.13 4.44 2gv1A20 VAL 46 HB -0.14 0.03 0.13 -0.04 2.12 2.10 2gv1A20 VAL 46 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2gv1A20 VAL 46 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.71 2gv1A20 VAL 47 H -0.27 0.56 0.36 -0.55 8.24 8.33 2gv1A20 VAL 47 HA -0.35 0.31 1.06 -0.75 4.13 4.40 2gv1A20 VAL 47 HB -0.45 -0.16 0.09 -0.04 2.12 1.56 2gv1A20 VAL 47 HG13 -0.41 0.01 -0.06 -0.04 0.97 0.47 2gv1A20 VAL 47 HG23 -0.77 0.04 -0.19 -0.04 0.95 -0.01 2gv1A20 ALA 48 H -0.13 0.42 0.25 -0.55 8.40 8.40 2gv1A20 ALA 48 HA 0.03 0.40 0.83 -0.75 4.34 4.85 2gv1A20 ALA 48 HB3 -0.03 -0.00 -0.13 -0.04 1.41 1.21 2gv1A20 CYS 49 H 0.04 0.16 -0.00 -0.55 8.50 8.15 2gv1A20 CYS 49 HA 0.02 0.12 0.67 -0.75 4.58 4.63 2gv1A20 CYS 49 HB2 0.05 -0.04 0.07 -0.04 2.97 3.00 2gv1A20 CYS 49 HB3 0.03 0.04 -0.11 -0.04 2.97 2.89 2gv1A20 GLY 50 H 0.00 0.27 0.05 -0.55 8.43 8.20 2gv1A20 GLY 50 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2gv1A20 GLY 50 HA3 0.00 0.18 0.39 -0.51 4.01 4.07 2gv1A20 GLU 51 H -0.00 0.23 0.12 -0.55 8.60 8.39 2gv1A20 GLU 51 HA -0.01 0.13 0.70 -0.75 4.29 4.35 2gv1A20 GLU 51 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.05 2gv1A20 GLU 51 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 2gv1A20 GLU 51 HG2 -0.00 -0.08 0.16 -0.04 2.34 2.38 2gv1A20 GLU 51 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 2gv1A20 GLU 52 H -0.01 0.25 0.25 -0.55 8.60 8.54 2gv1A20 GLU 52 HA -0.01 0.11 0.32 -0.75 4.29 3.96 2gv1A20 GLU 52 HB2 -0.01 0.05 0.21 -0.04 2.09 2.29 2gv1A20 GLU 52 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 2gv1A20 GLU 52 HG2 -0.01 0.14 0.07 -0.04 2.34 2.49 2gv1A20 GLU 52 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2gv1A20 GLY 53 H -0.00 0.10 -0.13 -0.55 8.43 7.86 2gv1A20 GLY 53 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 2gv1A20 GLY 53 HA3 -0.00 0.06 0.22 -0.51 4.01 3.78 2gv1A20 GLN 54 H -0.00 0.25 -0.42 -0.55 8.47 7.74 2gv1A20 GLN 54 HA 0.00 0.10 0.57 -0.75 4.36 4.27 2gv1A20 GLN 54 HB2 -0.00 0.10 0.11 -0.04 2.15 2.32 2gv1A20 GLN 54 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 2gv1A20 GLN 54 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 2gv1A20 GLN 54 HG3 -0.00 -0.11 -0.04 -0.04 2.39 2.20 2gv1A20 GLN 54 HE21 -0.00 0.06 0.04 -0.04 6.97 7.02 2gv1A20 GLN 54 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.59 2gv1A20 VAL 55 H -0.00 0.40 -0.03 -0.55 8.24 8.06 2gv1A20 VAL 55 HA -0.01 0.01 0.30 -0.75 4.13 3.68 2gv1A20 VAL 55 HB -0.01 0.10 0.13 -0.04 2.12 2.31 2gv1A20 VAL 55 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.74 2gv1A20 VAL 55 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.75 2gv1A20 GLU 56 H 0.00 0.62 -0.21 -0.55 8.60 8.46 2gv1A20 GLU 56 HA 0.01 -0.01 0.23 -0.75 4.29 3.77 2gv1A20 GLU 56 HB2 0.00 0.09 0.03 -0.04 2.09 2.17 2gv1A20 GLU 56 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 2gv1A20 GLU 56 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2gv1A20 GLU 56 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 2gv1A20 LYS 57 H 0.02 0.40 -0.43 -0.55 8.42 7.85 2gv1A20 LYS 57 HA 0.03 0.02 0.39 -0.75 4.32 4.00 2gv1A20 LYS 57 HB2 0.02 0.09 0.10 -0.04 1.87 2.04 2gv1A20 LYS 57 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 2gv1A20 LYS 57 HG2 0.01 0.16 0.26 -0.04 1.46 1.84 2gv1A20 LYS 57 HG3 0.01 -0.05 0.09 -0.04 1.46 1.46 2gv1A20 LYS 57 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 2gv1A20 LYS 57 HD3 0.01 0.06 0.05 -0.04 1.68 1.76 2gv1A20 LYS 57 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2gv1A20 LYS 57 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2gv1A20 LEU 58 H 0.03 0.42 -0.12 -0.55 8.37 8.16 2gv1A20 LEU 58 HA 0.10 0.04 0.49 -0.75 4.35 4.23 2gv1A20 LEU 58 HB2 0.02 -0.09 -0.04 -0.04 1.64 1.49 2gv1A20 LEU 58 HB3 0.01 0.04 0.03 -0.04 1.64 1.67 2gv1A20 LEU 58 HG 0.04 0.20 -0.04 -0.04 1.64 1.80 2gv1A20 LEU 58 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.75 2gv1A20 LEU 58 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 2gv1A20 MET 59 H 0.06 0.43 -0.26 -0.55 8.47 8.15 2gv1A20 MET 59 HA 0.10 -0.04 0.43 -0.75 4.52 4.25 2gv1A20 MET 59 HB2 0.02 0.15 0.05 -0.04 2.15 2.33 2gv1A20 MET 59 HB3 0.01 -0.06 0.00 -0.04 2.03 1.95 2gv1A20 MET 59 HG2 0.03 -0.00 -0.10 -0.04 2.63 2.52 2gv1A20 MET 59 HG3 0.01 -0.03 -0.24 -0.04 2.56 2.25 2gv1A20 MET 59 HE3 -0.03 -0.00 -0.14 -0.04 2.10 1.88 2gv1A20 GLN 60 H 0.07 0.45 -0.30 -0.55 8.47 8.14 2gv1A20 GLN 60 HA 0.03 0.01 0.38 -0.75 4.36 4.03 2gv1A20 GLN 60 HB2 0.09 0.13 0.11 -0.04 2.15 2.45 2gv1A20 GLN 60 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 2gv1A20 GLN 60 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 2gv1A20 GLN 60 HG3 0.04 0.18 0.15 -0.04 2.39 2.72 2gv1A20 GLN 60 HE21 0.05 0.23 0.15 -0.04 6.97 7.35 2gv1A20 GLN 60 HE22 0.03 -0.06 0.03 -0.04 7.69 7.65 2gv1A20 TRP 61 H 0.28 0.26 -0.22 -0.55 7.97 7.74 2gv1A20 TRP 61 HA 0.00 0.07 0.24 -0.75 4.62 4.18 2gv1A20 TRP 61 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.22 2gv1A20 TRP 61 HB3 0.01 0.21 0.10 -0.04 3.23 3.51 2gv1A20 TRP 61 HD1 -0.05 0.06 -0.06 -0.04 7.22 7.13 2gv1A20 TRP 61 HE1 -0.15 0.05 -0.02 -0.04 10.20 10.04 2gv1A20 TRP 61 HE3 0.04 0.17 -0.08 -0.04 7.59 7.68 2gv1A20 TRP 61 HZ2 -0.25 0.06 0.06 -0.04 7.44 7.26 2gv1A20 TRP 61 HZ3 0.11 -0.03 -0.09 -0.04 7.13 7.09 2gv1A20 TRP 61 HH2 0.19 0.02 -0.01 -0.04 7.19 7.35 2gv1A20 LEU 62 H 0.02 0.26 -0.27 -0.55 8.37 7.84 2gv1A20 LEU 62 HA -0.71 -0.02 0.42 -0.75 4.35 3.29 2gv1A20 LEU 62 HB2 -0.05 0.16 0.17 -0.04 1.64 1.87 2gv1A20 LEU 62 HB3 -0.14 -0.02 -0.04 -0.04 1.64 1.39 2gv1A20 LEU 62 HG -0.20 -0.03 -0.02 -0.04 1.64 1.35 2gv1A20 LEU 62 HD13 0.11 0.01 -0.09 -0.04 0.93 0.92 2gv1A20 LEU 62 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 2gv1A20 LYS 63 H -0.09 0.48 -0.18 -0.55 8.42 8.07 2gv1A20 LYS 63 HA -0.07 0.01 0.45 -0.75 4.32 3.96 2gv1A20 LYS 63 HB2 -0.03 0.14 0.08 -0.04 1.87 2.02 2gv1A20 LYS 63 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.80 2gv1A20 LYS 63 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 2gv1A20 LYS 63 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.34 2gv1A20 LYS 63 HD2 -0.02 0.26 -0.00 -0.04 1.69 1.89 2gv1A20 LYS 63 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 2gv1A20 LYS 63 HE2 -0.06 -0.08 -0.14 -0.04 2.99 2.67 2gv1A20 LYS 63 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2gv1A20 SER 64 H -0.21 0.34 -0.69 -0.55 8.46 7.35 2gv1A20 SER 64 HA -0.07 0.14 0.72 -0.75 4.49 4.53 2gv1A20 SER 64 HB2 -0.02 0.00 0.05 -0.04 3.95 3.93 2gv1A20 SER 64 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.96 2gv1A20 GLY 65 H -0.31 0.28 -0.09 -0.55 8.43 7.77 2gv1A20 GLY 65 HA2 -0.47 0.03 0.53 -0.51 4.01 3.59 2gv1A20 GLY 65 HA3 -0.96 -0.06 0.30 -0.51 4.01 2.77 2gv1A20 GLY 66 H -0.04 0.07 -0.05 -0.55 8.43 7.86 2gv1A20 GLY 66 HA2 0.10 -0.04 0.32 -0.51 4.01 3.88 2gv1A20 GLY 66 HA3 0.05 0.01 0.28 -0.51 4.01 3.83 2gv1A20 PRO 67 HA -0.04 0.13 0.47 -0.51 4.44 4.49 2gv1A20 PRO 67 HB2 -0.03 -0.21 0.22 -0.04 2.28 2.23 2gv1A20 PRO 67 HB3 -0.06 0.09 0.13 -0.04 2.02 2.14 2gv1A20 PRO 67 HG2 0.01 -0.05 -0.03 -0.04 2.03 1.91 2gv1A20 PRO 67 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.01 2gv1A20 PRO 67 HD2 0.04 0.16 0.14 -0.04 3.68 3.98 2gv1A20 PRO 67 HD3 -0.08 0.18 0.22 -0.04 3.65 3.93 2gv1A20 ARG 68 H -0.01 0.04 0.16 -0.55 8.46 8.09 2gv1A20 ARG 68 HA -0.00 0.10 0.46 -0.75 4.34 4.14 2gv1A20 ARG 68 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 2gv1A20 ARG 68 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.89 2gv1A20 ARG 68 HG2 0.00 -0.10 0.13 -0.04 1.67 1.66 2gv1A20 ARG 68 HG3 0.01 0.03 -0.12 -0.04 1.67 1.55 2gv1A20 ARG 68 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2gv1A20 ARG 68 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2gv1A20 SER 69 H 0.01 -0.06 -0.07 -0.55 8.46 7.80 2gv1A20 SER 69 HA 0.02 0.11 0.60 -0.75 4.49 4.47 2gv1A20 SER 69 HB2 0.03 -0.08 0.12 -0.04 3.95 3.98 2gv1A20 SER 69 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 2gv1A20 ALA 70 H 0.03 0.01 0.07 -0.55 8.40 7.97 2gv1A20 ALA 70 HA 0.05 0.13 0.46 -0.75 4.34 4.23 2gv1A20 ALA 70 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 2gv1A20 ARG 71 H 0.03 0.19 0.03 -0.55 8.46 8.17 2gv1A20 ARG 71 HA 0.02 0.27 0.75 -0.75 4.34 4.63 2gv1A20 ARG 71 HB2 0.02 0.06 -0.07 -0.04 1.90 1.86 2gv1A20 ARG 71 HB3 0.02 -0.15 0.21 -0.04 1.80 1.84 2gv1A20 ARG 71 HG2 0.01 -0.06 -0.17 -0.04 1.67 1.41 2gv1A20 ARG 71 HG3 0.01 0.12 -0.06 -0.04 1.67 1.70 2gv1A20 ARG 71 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 2gv1A20 ARG 71 HD3 0.01 -0.05 0.02 -0.04 3.22 3.15 2gv1A20 VAL 72 H 0.02 0.32 -0.06 -0.55 8.24 7.96 2gv1A20 VAL 72 HA 0.01 0.12 0.47 -0.75 4.13 3.97 2gv1A20 VAL 72 HB 0.00 0.06 0.12 -0.04 2.12 2.26 2gv1A20 VAL 72 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.74 2gv1A20 VAL 72 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2gv1A20 GLU 73 H 0.04 0.24 0.17 -0.55 8.60 8.50 2gv1A20 GLU 73 HA -0.00 0.09 0.40 -0.75 4.29 4.03 2gv1A20 GLU 73 HB2 0.02 -0.05 0.06 -0.04 2.09 2.07 2gv1A20 GLU 73 HB3 -0.02 -0.05 -0.07 -0.04 1.99 1.81 2gv1A20 GLU 73 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2gv1A20 GLU 73 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2gv1A20 ARG 74 H 0.10 0.24 0.02 -0.55 8.46 8.27 2gv1A20 ARG 74 HA 0.04 0.16 0.38 -0.75 4.34 4.17 2gv1A20 ARG 74 HB2 -0.06 -0.01 -0.38 -0.04 1.90 1.41 2gv1A20 ARG 74 HB3 0.11 -0.06 -0.15 -0.04 1.80 1.67 2gv1A20 ARG 74 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 2gv1A20 ARG 74 HG3 0.05 -0.05 0.14 -0.04 1.67 1.76 2gv1A20 ARG 74 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 2gv1A20 ARG 74 HD3 -0.00 0.20 0.22 -0.04 3.22 3.60 2gv1A20 VAL 75 H 0.09 0.25 0.13 -0.55 8.24 8.16 2gv1A20 VAL 75 HA 0.09 0.20 0.99 -0.75 4.13 4.65 2gv1A20 VAL 75 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2gv1A20 VAL 75 HG13 -0.04 0.00 -0.23 -0.04 0.97 0.66 2gv1A20 VAL 75 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.68 2gv1A20 LEU 76 H 0.09 0.64 0.27 -0.55 8.37 8.81 2gv1A20 LEU 76 HA 0.15 0.13 0.86 -0.75 4.35 4.73 2gv1A20 LEU 76 HB2 0.23 -0.04 0.05 -0.04 1.64 1.84 2gv1A20 LEU 76 HB3 0.29 -0.05 0.07 -0.04 1.64 1.92 2gv1A20 LEU 76 HG 0.17 0.10 0.02 -0.04 1.64 1.88 2gv1A20 LEU 76 HD13 0.21 0.00 -0.04 -0.04 0.93 1.06 2gv1A20 LEU 76 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 2gv1A20 SER 77 H 0.08 0.18 0.19 -0.55 8.46 8.37 2gv1A20 SER 77 HA -0.02 0.25 0.91 -0.75 4.49 4.87 2gv1A20 SER 77 HB2 0.02 0.00 -0.03 -0.04 3.95 3.90 2gv1A20 SER 77 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.87 2gv1A20 GLU 78 H -0.04 0.55 0.35 -0.55 8.60 8.91 2gv1A20 GLU 78 HA 0.09 0.16 0.78 -0.75 4.29 4.56 2gv1A20 GLU 78 HB2 0.21 -0.02 0.03 -0.04 2.09 2.26 2gv1A20 GLU 78 HB3 0.19 0.09 0.02 -0.04 1.99 2.26 2gv1A20 GLU 78 HG2 0.25 0.02 -0.40 -0.04 2.34 2.18 2gv1A20 GLU 78 HG3 0.39 -0.05 -0.08 -0.04 2.34 2.57 2gv1A20 PRO 79 HA 0.03 0.11 0.56 -0.51 4.44 4.63 2gv1A20 PRO 79 HB2 0.04 0.04 -0.02 -0.04 2.28 2.30 2gv1A20 PRO 79 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2gv1A20 PRO 79 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 2gv1A20 PRO 79 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 2gv1A20 PRO 79 HD2 0.09 0.09 0.25 -0.04 3.68 4.07 2gv1A20 PRO 79 HD3 0.05 0.14 0.19 -0.04 3.65 4.00 2gv1A20 HIS 80 H 0.09 0.66 0.33 -0.55 8.41 8.94 2gv1A20 HIS 80 HA 0.02 0.10 0.74 -0.75 4.63 4.73 2gv1A20 HIS 80 HB2 -0.09 -0.13 -0.31 -0.04 3.26 2.69 2gv1A20 HIS 80 HB3 -0.05 -0.09 -0.50 -0.04 3.20 2.52 2gv1A20 HIS 80 HD2 -0.03 -0.03 -0.19 -0.04 6.97 6.67 2gv1A20 HIS 80 HE1 0.00 -0.01 -0.09 -0.04 7.75 7.61 2gv1A20 HIS 81 H -0.02 0.16 -0.02 -0.55 8.41 7.98 2gv1A20 HIS 81 HA -0.04 0.20 0.85 -0.75 4.63 4.89 2gv1A20 HIS 81 HB2 -0.02 -0.01 -0.10 -0.04 3.26 3.09 2gv1A20 HIS 81 HB3 -0.05 -0.04 0.14 -0.04 3.20 3.21 2gv1A20 HIS 81 HD2 -0.02 0.17 -0.16 -0.04 6.97 6.92 2gv1A20 HIS 81 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2gv1A20 PRO 82 HA -0.08 0.01 0.43 -0.51 4.44 4.28 2gv1A20 PRO 82 HB2 0.04 0.12 -0.09 -0.04 2.28 2.31 2gv1A20 PRO 82 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.91 2gv1A20 PRO 82 HG2 0.08 0.08 -0.02 -0.04 2.03 2.13 2gv1A20 PRO 82 HG3 0.15 -0.03 -0.08 -0.04 2.03 2.02 2gv1A20 PRO 82 HD2 0.08 0.17 -0.02 -0.04 3.68 3.87 2gv1A20 PRO 82 HD3 -0.14 0.01 -0.35 -0.04 3.65 3.13 2gv1A20 SER 83 H -0.04 0.04 0.16 -0.55 8.46 8.07 2gv1A20 SER 83 HA -0.05 0.08 0.48 -0.75 4.49 4.24 2gv1A20 SER 83 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.91 2gv1A20 SER 83 HB3 -0.07 0.03 0.11 -0.04 3.93 3.96 2gv1A20 GLY 84 H -0.00 0.06 0.14 -0.55 8.43 8.09 2gv1A20 GLY 84 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2gv1A20 GLY 84 HA3 0.01 0.09 0.46 -0.51 4.01 4.07 2gv1A20 GLU 85 H 0.02 0.12 0.12 -0.55 8.60 8.32 2gv1A20 GLU 85 HA 0.03 0.10 0.74 -0.75 4.29 4.41 2gv1A20 GLU 85 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 2gv1A20 GLU 85 HB3 0.02 0.15 -0.00 -0.04 1.99 2.12 2gv1A20 GLU 85 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 2gv1A20 GLU 85 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2gv1A20 LEU 86 H 0.04 0.11 0.08 -0.55 8.37 8.06 2gv1A20 LEU 86 HA 0.04 0.06 0.53 -0.75 4.35 4.22 2gv1A20 LEU 86 HB2 0.06 -0.01 0.05 -0.04 1.64 1.69 2gv1A20 LEU 86 HB3 0.06 -0.01 -0.17 -0.04 1.64 1.48 2gv1A20 LEU 86 HG 0.07 0.01 0.01 -0.04 1.64 1.69 2gv1A20 LEU 86 HD13 0.07 0.03 -0.16 -0.04 0.93 0.83 2gv1A20 LEU 86 HD23 0.11 -0.05 -0.06 -0.04 0.89 0.85 2gv1A20 THR 87 H 0.03 0.07 0.13 -0.55 8.28 7.96 2gv1A20 THR 87 HA 0.02 0.14 0.63 -0.75 4.39 4.42 2gv1A20 THR 87 HB 0.01 0.04 0.07 -0.04 4.32 4.40 2gv1A20 THR 87 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2gv1A20 ASP 88 H 0.03 0.11 0.16 -0.55 8.40 8.15 2gv1A20 ASP 88 HA 0.07 0.22 0.75 -0.75 4.63 4.92 2gv1A20 ASP 88 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2gv1A20 ASP 88 HB3 0.06 0.08 0.06 -0.04 2.70 2.85 2gv1A20 PHE 89 H 0.19 0.22 0.15 -0.55 8.34 8.34 2gv1A20 PHE 89 HA 0.05 0.20 0.44 -0.75 4.62 4.55 2gv1A20 PHE 89 HB2 0.01 0.15 -0.10 -0.04 3.15 3.17 2gv1A20 PHE 89 HB3 0.00 -0.00 0.05 -0.04 3.06 3.07 2gv1A20 PHE 89 HD2 0.01 0.05 -0.38 -0.04 7.28 6.93 2gv1A20 PHE 89 HE2 0.02 -0.09 -0.23 -0.04 7.38 7.04 2gv1A20 PHE 89 HZ 0.08 -0.13 -0.08 -0.04 7.32 7.15 2gv1A20 ARG 90 H -1.01 0.33 0.19 -0.55 8.46 7.42 2gv1A20 ARG 90 HA -0.25 0.11 0.58 -0.75 4.34 4.02 2gv1A20 ARG 90 HB2 -0.13 -0.08 0.19 -0.04 1.90 1.84 2gv1A20 ARG 90 HB3 -0.12 0.10 -0.21 -0.04 1.80 1.52 2gv1A20 ARG 90 HG2 -0.15 0.17 0.09 -0.04 1.67 1.75 2gv1A20 ARG 90 HG3 -0.16 0.03 -0.09 -0.04 1.67 1.41 2gv1A20 ARG 90 HD2 -0.14 -0.03 -0.03 -0.04 3.22 2.98 2gv1A20 ARG 90 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 2gv1A20 ILE 91 H -0.14 0.21 0.20 -0.55 8.25 7.97 2gv1A20 ILE 91 HA -0.08 0.10 0.88 -0.75 4.18 4.33 2gv1A20 ILE 91 HB 0.03 -0.04 0.17 -0.04 1.89 2.01 2gv1A20 ILE 91 HG12 0.01 0.06 0.00 -0.04 1.49 1.52 2gv1A20 ILE 91 HG13 -0.04 -0.02 0.04 -0.04 1.21 1.15 2gv1A20 ILE 91 HG23 0.08 0.02 -0.15 -0.04 0.93 0.85 2gv1A20 ILE 91 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 2gv1A20 ARG 92 H 0.03 0.27 0.16 -0.55 8.46 8.37 2gv1A20 ARG 92 HA -0.00 0.06 0.21 -0.75 4.34 3.85 2gv1A20 ARG 92 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2gv1A20 ARG 92 HB3 0.05 -0.04 0.24 -0.04 1.80 2.00 2gv1A20 ARG 92 HG2 0.06 0.04 0.16 -0.04 1.67 1.89 2gv1A20 ARG 92 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 2gv1A20 ARG 92 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 2gv1A20 ARG 92 HD3 0.05 -0.00 0.04 -0.04 3.22 3.28