============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 13 0.840 26.144 40.619 107.096 -99.200 -91.000 PHE 16 1.000 20.143 40.302 112.852 -99.200 -91.000 PHE 19 1.000 21.530 49.500 115.525 -99.200 -91.000 PHE 25 1.000 19.086 33.770 118.540 -99.200 -91.000 TYR 28 0.840 10.514 47.158 121.696 -99.200 -91.000 HIS 29 0.900 14.308 47.500 124.707 -99.200 -91.000 PHE 39 1.000 11.562 49.210 105.960 -99.200 -91.000 TYR 53 0.840 8.015 36.195 110.667 -99.200 -91.000 HIS 59 0.900 8.256 36.806 124.406 -99.200 -91.000 TYR 62 0.840 20.835 37.878 108.775 -99.200 -91.000 PHE 65 1.000 16.421 42.631 110.391 -99.200 -91.000 TYR 66 0.840 17.935 38.053 103.084 -99.200 -91.000 PHE 85 1.000 15.827 68.070 96.385 -99.200 -91.000 PHE 88 1.000 22.847 63.597 97.536 -99.200 -91.000 HIS 92 0.900 17.251 72.319 105.766 -99.200 -91.000 PHE 123 1.000 20.083 63.817 84.088 -99.200 -91.000 PHE 136 1.000 18.234 63.779 94.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gv5B1 ASN 14 HA 0.04 0.05 0.21 -0.75 4.76 4.30 2gv5B1 ASN 14 HB2 0.09 0.00 -0.04 -0.04 2.88 2.89 2gv5B1 ASN 14 HB3 0.07 0.05 0.04 -0.04 2.79 2.90 2gv5B1 ASN 14 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2gv5B1 ASN 14 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2gv5B1 SER 15 H 0.03 0.17 0.03 -0.55 8.46 8.14 2gv5B1 SER 15 HA 0.05 0.12 0.54 -0.75 4.49 4.45 2gv5B1 SER 15 HB2 0.02 0.00 0.20 -0.04 3.95 4.14 2gv5B1 SER 15 HB3 0.03 -0.01 0.08 -0.04 3.93 4.00 2gv5B1 GLU 16 H 0.02 0.35 -0.56 -0.55 8.60 7.86 2gv5B1 GLU 16 HA 0.01 0.14 0.61 -0.75 4.29 4.30 2gv5B1 GLU 16 HB2 0.01 -0.03 -0.22 -0.04 2.09 1.80 2gv5B1 GLU 16 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 2gv5B1 GLU 16 HG2 0.00 -0.03 0.13 -0.04 2.34 2.41 2gv5B1 GLU 16 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 2gv5B1 LEU 17 H 0.02 0.20 0.13 -0.55 8.37 8.17 2gv5B1 LEU 17 HA -0.00 0.13 0.83 -0.75 4.35 4.55 2gv5B1 LEU 17 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 2gv5B1 LEU 17 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.58 2gv5B1 LEU 17 HG -0.04 -0.02 -0.07 -0.04 1.64 1.48 2gv5B1 LEU 17 HD13 -0.15 0.04 0.05 -0.04 0.93 0.83 2gv5B1 LEU 17 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 2gv5B1 LEU 18 H 0.01 0.14 0.15 -0.55 8.37 8.12 2gv5B1 LEU 18 HA 0.02 0.16 0.52 -0.75 4.35 4.29 2gv5B1 LEU 18 HB2 0.02 -0.01 0.15 -0.04 1.64 1.75 2gv5B1 LEU 18 HB3 0.02 -0.17 0.14 -0.04 1.64 1.59 2gv5B1 LEU 18 HG 0.01 0.01 0.07 -0.04 1.64 1.69 2gv5B1 LEU 18 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2gv5B1 LEU 18 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 2gv5B1 GLU 19 H 0.02 0.19 0.18 -0.55 8.60 8.44 2gv5B1 GLU 19 HA 0.04 0.15 0.50 -0.75 4.29 4.23 2gv5B1 GLU 19 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 2gv5B1 GLU 19 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 2gv5B1 GLU 19 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2gv5B1 GLU 19 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.23 2gv5B1 GLU 20 H 0.03 0.09 -0.10 -0.55 8.60 8.07 2gv5B1 GLU 20 HA 0.04 0.11 0.33 -0.75 4.29 4.01 2gv5B1 GLU 20 HB2 0.03 0.03 -0.05 -0.04 2.09 2.05 2gv5B1 GLU 20 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2gv5B1 GLU 20 HG2 0.02 0.07 0.03 -0.04 2.34 2.41 2gv5B1 GLU 20 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 2gv5B1 GLN 21 H 0.03 0.05 -0.40 -0.55 8.47 7.61 2gv5B1 GLN 21 HA 0.04 0.10 0.37 -0.75 4.36 4.11 2gv5B1 GLN 21 HB2 0.01 0.08 0.08 -0.04 2.15 2.28 2gv5B1 GLN 21 HB3 -0.00 0.09 0.02 -0.04 2.02 2.09 2gv5B1 GLN 21 HG2 0.02 0.09 0.01 -0.04 2.40 2.48 2gv5B1 GLN 21 HG3 0.02 -0.14 0.01 -0.04 2.39 2.25 2gv5B1 GLN 21 HE21 0.01 0.09 -0.01 -0.04 6.97 7.02 2gv5B1 GLN 21 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 2gv5B1 LYS 22 H 0.05 0.41 -0.16 -0.55 8.42 8.17 2gv5B1 LYS 22 HA 0.10 0.08 0.47 -0.75 4.32 4.22 2gv5B1 LYS 22 HB2 0.10 0.09 0.16 -0.04 1.87 2.18 2gv5B1 LYS 22 HB3 0.20 -0.03 0.02 -0.04 1.79 1.94 2gv5B1 LYS 22 HG2 0.16 0.01 0.03 -0.04 1.46 1.62 2gv5B1 LYS 22 HG3 0.07 0.25 -0.00 -0.04 1.46 1.74 2gv5B1 LYS 22 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.64 2gv5B1 LYS 22 HD3 0.13 -0.03 -0.01 -0.04 1.68 1.73 2gv5B1 LYS 22 HE2 0.14 0.01 -0.01 -0.04 2.99 3.08 2gv5B1 LYS 22 HE3 0.07 0.16 -0.06 -0.04 2.99 3.12 2gv5B1 GLN 23 H 0.09 0.52 -0.17 -0.55 8.47 8.37 2gv5B1 GLN 23 HA 0.18 -0.01 0.41 -0.75 4.36 4.19 2gv5B1 GLN 23 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 2gv5B1 GLN 23 HB3 0.08 0.16 0.12 -0.04 2.02 2.34 2gv5B1 GLN 23 HG2 0.07 -0.03 -0.00 -0.04 2.40 2.40 2gv5B1 GLN 23 HG3 0.11 0.01 -0.06 -0.04 2.39 2.41 2gv5B1 GLN 23 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2gv5B1 GLN 23 HE22 0.04 0.00 0.00 -0.04 7.69 7.69 2gv5B1 GLU 24 H 0.10 0.40 -0.22 -0.55 8.60 8.34 2gv5B1 GLU 24 HA 0.10 0.01 0.43 -0.75 4.29 4.08 2gv5B1 GLU 24 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 2gv5B1 GLU 24 HB3 0.07 0.10 0.16 -0.04 1.99 2.28 2gv5B1 GLU 24 HG2 0.07 0.01 -0.06 -0.04 2.34 2.32 2gv5B1 GLU 24 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 2gv5B1 ILE 25 H 0.14 0.57 -0.09 -0.55 8.25 8.32 2gv5B1 ILE 25 HA 0.24 0.03 0.38 -0.75 4.18 4.08 2gv5B1 ILE 25 HB 0.11 0.09 0.19 -0.04 1.89 2.24 2gv5B1 ILE 25 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2gv5B1 ILE 25 HG13 0.01 0.04 0.10 -0.04 1.21 1.32 2gv5B1 ILE 25 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.90 2gv5B1 ILE 25 HD13 -0.32 0.01 0.05 -0.04 0.88 0.58 2gv5B1 TYR 26 H 0.39 0.47 -0.15 -0.55 8.29 8.45 2gv5B1 TYR 26 HA 0.44 -0.00 0.37 -0.75 4.56 4.61 2gv5B1 TYR 26 HB2 0.26 0.00 0.09 -0.04 3.06 3.38 2gv5B1 TYR 26 HB3 0.15 0.09 0.15 -0.04 2.98 3.34 2gv5B1 TYR 26 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 2gv5B1 TYR 26 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65 2gv5B1 GLU 27 H 0.22 0.54 -0.18 -0.55 8.60 8.64 2gv5B1 GLU 27 HA -0.13 -0.02 0.35 -0.75 4.29 3.74 2gv5B1 GLU 27 HB2 0.09 0.13 0.18 -0.04 2.09 2.46 2gv5B1 GLU 27 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.93 2gv5B1 GLU 27 HG2 0.07 -0.06 0.03 -0.04 2.34 2.33 2gv5B1 GLU 27 HG3 0.21 0.06 0.08 -0.04 2.34 2.65 2gv5B1 ALA 28 H 0.15 0.53 -0.10 -0.55 8.40 8.44 2gv5B1 ALA 28 HA 0.09 0.01 0.37 -0.75 4.34 4.05 2gv5B1 ALA 28 HB3 0.27 0.06 0.09 -0.04 1.41 1.79 2gv5B1 PHE 29 H 0.31 0.45 -0.21 -0.55 8.34 8.34 2gv5B1 PHE 29 HA -0.20 -0.00 0.37 -0.75 4.62 4.04 2gv5B1 PHE 29 HB2 -0.08 0.08 0.09 -0.04 3.15 3.19 2gv5B1 PHE 29 HB3 0.03 0.11 0.10 -0.04 3.06 3.26 2gv5B1 PHE 29 HD2 -1.04 0.05 -0.18 -0.04 7.28 6.06 2gv5B1 PHE 29 HE2 -0.13 0.03 -0.18 -0.04 7.38 7.06 2gv5B1 PHE 29 HZ 0.07 -0.05 -0.05 -0.04 7.32 7.25 2gv5B1 SER 30 H -0.09 0.55 -0.09 -0.55 8.46 8.28 2gv5B1 SER 30 HA -0.13 -0.02 0.35 -0.75 4.49 3.93 2gv5B1 SER 30 HB2 -0.28 0.13 0.15 -0.04 3.95 3.90 2gv5B1 SER 30 HB3 -0.23 -0.07 0.03 -0.04 3.93 3.62 2gv5B1 LEU 31 H -0.21 0.49 -0.35 -0.55 8.37 7.76 2gv5B1 LEU 31 HA -0.33 -0.04 0.30 -0.75 4.35 3.53 2gv5B1 LEU 31 HB2 -0.34 0.19 0.16 -0.04 1.64 1.61 2gv5B1 LEU 31 HB3 -1.34 0.03 -0.03 -0.04 1.64 0.25 2gv5B1 LEU 31 HG -0.27 -0.03 0.01 -0.04 1.64 1.31 2gv5B1 LEU 31 HD13 -0.45 -0.01 -0.02 -0.04 0.93 0.40 2gv5B1 LEU 31 HD23 -0.41 -0.03 0.04 -0.04 0.89 0.46 2gv5B1 PHE 32 H -0.20 0.42 -0.34 -0.55 8.34 7.66 2gv5B1 PHE 32 HA -0.11 0.16 0.90 -0.75 4.62 4.82 2gv5B1 PHE 32 HB2 -0.21 0.08 0.07 -0.04 3.15 3.06 2gv5B1 PHE 32 HB3 -0.13 -0.16 0.20 -0.04 3.06 2.93 2gv5B1 PHE 32 HD2 -0.07 0.06 -0.04 -0.04 7.28 7.19 2gv5B1 PHE 32 HE2 -0.02 0.00 -0.08 -0.04 7.38 7.23 2gv5B1 PHE 32 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 2gv5B1 ASP 33 H -0.17 0.45 -0.28 -0.55 8.40 7.85 2gv5B1 ASP 33 HA -0.15 0.13 0.67 -0.75 4.63 4.53 2gv5B1 ASP 33 HB2 -0.27 0.13 -0.05 -0.04 2.71 2.49 2gv5B1 ASP 33 HB3 -0.11 0.05 0.13 -0.04 2.70 2.72 2gv5B1 ASN 35 HA -0.00 0.01 0.30 -0.75 4.76 4.31 2gv5B1 ASN 35 HB2 0.01 -0.17 -0.00 -0.04 2.88 2.68 2gv5B1 ASN 35 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 2gv5B1 ASN 35 HD21 0.04 -0.01 0.05 -0.04 7.03 7.07 2gv5B1 ASN 35 HD22 0.03 0.01 0.06 -0.04 7.74 7.80 2gv5B1 ASN 36 H -0.04 0.38 -2.16 -0.55 8.53 6.16 2gv5B1 ASN 36 HA -0.05 0.10 0.23 -0.75 4.76 4.29 2gv5B1 ASN 36 HB2 -0.03 0.08 -0.02 -0.04 2.88 2.87 2gv5B1 ASN 36 HB3 -0.04 -0.08 0.20 -0.04 2.79 2.83 2gv5B1 ASN 36 HD21 -0.04 -0.01 0.06 -0.04 7.03 7.00 2gv5B1 ASN 36 HD22 -0.03 -0.10 0.03 -0.04 7.74 7.60 2gv5B1 ASP 37 H -0.04 -0.05 -0.91 -0.55 8.40 6.85 2gv5B1 ASP 37 HA -0.12 0.10 0.50 -0.75 4.63 4.35 2gv5B1 ASP 37 HB2 -0.14 -0.12 0.12 -0.04 2.71 2.52 2gv5B1 ASP 37 HB3 -0.02 0.09 0.03 -0.04 2.70 2.76 2gv5B1 GLY 38 H -0.75 0.09 0.10 -0.55 8.43 7.32 2gv5B1 GLY 38 HA2 -0.25 0.13 0.22 -0.51 4.01 3.59 2gv5B1 GLY 38 HA3 -0.77 -0.04 0.34 -0.51 4.01 3.03 2gv5B1 PHE 39 H -0.29 0.14 -0.56 -0.55 8.34 7.07 2gv5B1 PHE 39 HA 0.40 0.19 0.94 -0.75 4.62 5.39 2gv5B1 PHE 39 HB2 0.10 0.02 -0.14 -0.04 3.15 3.09 2gv5B1 PHE 39 HB3 0.16 0.13 0.00 -0.04 3.06 3.32 2gv5B1 PHE 39 HD2 0.09 0.06 -0.16 -0.04 7.28 7.23 2gv5B1 PHE 39 HE2 0.06 0.04 -0.04 -0.04 7.38 7.40 2gv5B1 PHE 39 HZ 0.05 0.04 -0.02 -0.04 7.32 7.35 2gv5B1 LEU 40 H 0.25 0.21 0.16 -0.55 8.37 8.44 2gv5B1 LEU 40 HA -0.02 0.18 0.87 -0.75 4.35 4.62 2gv5B1 LEU 40 HB2 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2gv5B1 LEU 40 HB3 -0.13 -0.06 -0.02 -0.04 1.64 1.39 2gv5B1 LEU 40 HG -0.97 -0.07 -0.17 -0.04 1.64 0.38 2gv5B1 LEU 40 HD13 -0.49 0.02 -0.20 -0.04 0.93 0.22 2gv5B1 LEU 40 HD23 -0.59 0.08 -0.22 -0.04 0.89 0.12 2gv5B1 ASP 41 H 0.03 0.11 0.15 -0.55 8.40 8.14 2gv5B1 ASP 41 HA 0.07 0.30 0.87 -0.75 4.63 5.11 2gv5B1 ASP 41 HB2 0.07 0.03 0.22 -0.04 2.71 2.99 2gv5B1 ASP 41 HB3 0.08 0.08 0.08 -0.04 2.70 2.90 2gv5B1 TYR 42 H 0.07 0.23 0.19 -0.55 8.29 8.22 2gv5B1 TYR 42 HA -0.06 0.13 0.29 -0.75 4.56 4.17 2gv5B1 TYR 42 HB2 -0.13 0.08 0.12 -0.04 3.06 3.09 2gv5B1 TYR 42 HB3 -0.38 -0.03 0.18 -0.04 2.98 2.71 2gv5B1 TYR 42 HD2 -0.62 -0.01 -0.06 -0.04 7.15 6.42 2gv5B1 TYR 42 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2gv5B1 HIS 43 H -0.21 0.07 -0.11 -0.55 8.41 7.62 2gv5B1 HIS 43 HA -0.47 0.10 0.35 -0.75 4.63 3.86 2gv5B1 HIS 43 HB2 -0.04 -0.00 0.07 -0.04 3.26 3.24 2gv5B1 HIS 43 HB3 -0.08 0.08 0.03 -0.04 3.20 3.18 2gv5B1 HIS 43 HD2 0.07 0.01 0.05 -0.04 6.97 7.06 2gv5B1 HIS 43 HE1 0.19 0.02 0.00 -0.04 7.75 7.92 2gv5B1 GLU 44 H -0.02 -0.00 -0.14 -0.55 8.60 7.88 2gv5B1 GLU 44 HA -0.18 0.11 0.52 -0.75 4.29 3.99 2gv5B1 GLU 44 HB2 -0.07 -0.18 0.17 -0.04 2.09 1.97 2gv5B1 GLU 44 HB3 -0.09 0.21 0.11 -0.04 1.99 2.18 2gv5B1 GLU 44 HG2 0.02 0.16 0.15 -0.04 2.34 2.63 2gv5B1 GLU 44 HG3 0.01 -0.18 0.08 -0.04 2.34 2.21 2gv5B1 LEU 45 H -0.13 0.43 -0.29 -0.55 8.37 7.83 2gv5B1 LEU 45 HA -0.03 0.04 0.32 -0.75 4.35 3.92 2gv5B1 LEU 45 HB2 -0.02 0.18 -0.01 -0.04 1.64 1.75 2gv5B1 LEU 45 HB3 -0.05 0.03 -0.02 -0.04 1.64 1.55 2gv5B1 LEU 45 HG 0.13 -0.02 -0.10 -0.04 1.64 1.61 2gv5B1 LEU 45 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 2gv5B1 LEU 45 HD23 0.30 0.00 -0.05 -0.04 0.89 1.10 2gv5B1 LYS 46 H -0.32 0.39 -0.13 -0.55 8.42 7.81 2gv5B1 LYS 46 HA -0.12 -0.01 0.32 -0.75 4.32 3.76 2gv5B1 LYS 46 HB2 -0.53 -0.04 0.13 -0.04 1.87 1.39 2gv5B1 LYS 46 HB3 -0.30 0.07 0.16 -0.04 1.79 1.69 2gv5B1 LYS 46 HG2 -0.11 0.07 -0.17 -0.04 1.46 1.20 2gv5B1 LYS 46 HG3 -0.09 -0.02 0.04 -0.04 1.46 1.36 2gv5B1 LYS 46 HD2 -0.11 -0.08 0.01 -0.04 1.69 1.46 2gv5B1 LYS 46 HD3 -0.09 0.00 -0.00 -0.04 1.68 1.55 2gv5B1 LYS 46 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2gv5B1 LYS 46 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 2gv5B1 VAL 47 H -0.31 0.26 -0.17 -0.55 8.24 7.47 2gv5B1 VAL 47 HA -0.22 0.06 0.44 -0.75 4.13 3.66 2gv5B1 VAL 47 HB -0.87 -0.01 -0.01 -0.04 2.12 1.19 2gv5B1 VAL 47 HG13 -0.23 -0.03 0.01 -0.04 0.97 0.68 2gv5B1 VAL 47 HG23 -0.89 0.07 0.07 -0.04 0.95 0.16 2gv5B1 ALA 48 H -0.26 0.39 -0.30 -0.55 8.40 7.68 2gv5B1 ALA 48 HA 0.23 0.04 0.29 -0.75 4.34 4.15 2gv5B1 ALA 48 HB3 0.09 0.02 0.05 -0.04 1.41 1.52 2gv5B1 LYS 50 HA 0.01 -0.06 0.27 -0.75 4.32 3.79 2gv5B1 LYS 50 HB2 -0.03 0.05 0.13 -0.04 1.87 1.97 2gv5B1 LYS 50 HB3 -0.06 0.13 0.09 -0.04 1.79 1.91 2gv5B1 LYS 50 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.29 2gv5B1 LYS 50 HG3 -0.00 -0.00 -0.16 -0.04 1.46 1.25 2gv5B1 LYS 50 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 2gv5B1 LYS 50 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2gv5B1 LYS 50 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2gv5B1 LYS 50 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2gv5B1 ALA 51 H 0.08 0.60 -1.23 -0.55 8.40 7.30 2gv5B1 ALA 51 HA 0.06 -0.01 0.48 -0.75 4.34 4.11 2gv5B1 ALA 51 HB3 0.22 0.04 0.15 -0.04 1.41 1.78 2gv5B1 LEU 52 H 0.04 0.30 0.05 -0.55 8.37 8.21 2gv5B1 LEU 52 HA -0.08 0.15 0.74 -0.75 4.35 4.40 2gv5B1 LEU 52 HB2 0.06 -0.02 -0.09 -0.04 1.64 1.55 2gv5B1 LEU 52 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 2gv5B1 LEU 52 HG 0.20 0.12 -0.04 -0.04 1.64 1.87 2gv5B1 LEU 52 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.04 2gv5B1 LEU 52 HD23 0.12 0.01 -0.15 -0.04 0.89 0.83 2gv5B1 GLY 53 H -0.14 0.39 -0.54 -0.55 8.43 7.59 2gv5B1 GLY 53 HA2 -0.15 0.08 0.21 -0.51 4.01 3.64 2gv5B1 GLY 53 HA3 -0.34 0.07 0.51 -0.51 4.01 3.74 2gv5B1 PHE 54 H -0.15 0.11 -0.24 -0.55 8.34 7.51 2gv5B1 PHE 54 HA 0.00 0.11 0.80 -0.75 4.62 4.79 2gv5B1 PHE 54 HB2 -0.00 0.05 -0.08 -0.04 3.15 3.08 2gv5B1 PHE 54 HB3 -0.01 -0.06 -0.11 -0.04 3.06 2.84 2gv5B1 PHE 54 HD2 -0.02 0.00 -0.20 -0.04 7.28 7.02 2gv5B1 PHE 54 HE2 -0.04 0.00 -0.18 -0.04 7.38 7.12 2gv5B1 PHE 54 HZ -0.04 -0.05 -0.33 -0.04 7.32 6.86 2gv5B1 GLU 55 H 0.14 0.17 0.02 -0.55 8.60 8.38 2gv5B1 GLU 55 HA 0.06 0.26 0.92 -0.75 4.29 4.77 2gv5B1 GLU 55 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 2gv5B1 GLU 55 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 2gv5B1 GLU 55 HG2 0.02 0.11 -0.12 -0.04 2.34 2.31 2gv5B1 GLU 55 HG3 0.03 0.01 -0.39 -0.04 2.34 1.95 2gv5B1 LEU 56 H 0.06 0.22 -0.01 -0.55 8.37 8.10 2gv5B1 LEU 56 HA 0.04 0.17 0.75 -0.75 4.35 4.56 2gv5B1 LEU 56 HB2 0.05 0.03 0.02 -0.04 1.64 1.69 2gv5B1 LEU 56 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.60 2gv5B1 LEU 56 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 2gv5B1 LEU 56 HD13 0.02 0.03 -0.21 -0.04 0.93 0.73 2gv5B1 LEU 56 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 2gv5B1 PRO 57 HA 0.05 0.14 0.62 -0.51 4.44 4.73 2gv5B1 PRO 57 HB2 0.03 -0.13 0.01 -0.04 2.28 2.15 2gv5B1 PRO 57 HB3 0.03 0.11 0.14 -0.04 2.02 2.25 2gv5B1 PRO 57 HG2 0.03 -0.11 0.09 -0.04 2.03 2.00 2gv5B1 PRO 57 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2gv5B1 PRO 57 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 2gv5B1 PRO 57 HD3 0.03 0.24 0.17 -0.04 3.65 4.05 2gv5B1 LYS 58 H 0.06 0.19 0.15 -0.55 8.42 8.27 2gv5B1 LYS 58 HA 0.19 0.13 0.32 -0.75 4.32 4.20 2gv5B1 LYS 58 HB2 0.07 0.07 0.17 -0.04 1.87 2.13 2gv5B1 LYS 58 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 2gv5B1 LYS 58 HG2 -0.18 -0.04 -0.05 -0.04 1.46 1.14 2gv5B1 LYS 58 HG3 0.06 0.05 0.04 -0.04 1.46 1.57 2gv5B1 LYS 58 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.50 2gv5B1 LYS 58 HD3 -0.26 0.01 -0.02 -0.04 1.68 1.37 2gv5B1 LYS 58 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2gv5B1 LYS 58 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2gv5B1 ARG 59 H 0.02 0.11 -0.11 -0.55 8.46 7.92 2gv5B1 ARG 59 HA -0.01 0.06 0.35 -0.75 4.34 3.98 2gv5B1 ARG 59 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 2gv5B1 ARG 59 HB3 0.01 0.06 -0.05 -0.04 1.80 1.78 2gv5B1 ARG 59 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2gv5B1 ARG 59 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2gv5B1 ARG 59 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2gv5B1 ARG 59 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.21 2gv5B1 GLU 60 H 0.04 0.17 -0.38 -0.55 8.60 7.88 2gv5B1 GLU 60 HA 0.03 0.04 0.38 -0.75 4.29 3.99 2gv5B1 GLU 60 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 2gv5B1 GLU 60 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 2gv5B1 GLU 60 HG2 0.02 0.04 -0.02 -0.04 2.34 2.33 2gv5B1 GLU 60 HG3 0.02 -0.01 0.01 -0.04 2.34 2.33 2gv5B1 ILE 61 H 0.09 0.45 -0.12 -0.55 8.25 8.12 2gv5B1 ILE 61 HA 0.08 0.07 0.36 -0.75 4.18 3.94 2gv5B1 ILE 61 HB 0.27 0.05 0.09 -0.04 1.89 2.26 2gv5B1 ILE 61 HG12 0.06 0.02 -0.05 -0.04 1.49 1.47 2gv5B1 ILE 61 HG13 0.08 0.02 -0.12 -0.04 1.21 1.15 2gv5B1 ILE 61 HG23 0.11 0.00 -0.12 -0.04 0.93 0.88 2gv5B1 ILE 61 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.83 2gv5B1 LEU 62 H 0.08 0.54 -0.13 -0.55 8.37 8.32 2gv5B1 LEU 62 HA 0.08 0.03 0.45 -0.75 4.35 4.16 2gv5B1 LEU 62 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 2gv5B1 LEU 62 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 2gv5B1 LEU 62 HG -0.15 0.00 0.01 -0.04 1.64 1.46 2gv5B1 LEU 62 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.52 2gv5B1 LEU 62 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.67 2gv5B1 ASP 63 H 0.04 0.59 -0.12 -0.55 8.40 8.37 2gv5B1 ASP 63 HA 0.04 -0.01 0.51 -0.75 4.63 4.42 2gv5B1 ASP 63 HB2 0.04 0.13 0.23 -0.04 2.71 3.06 2gv5B1 ASP 63 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.64 2gv5B1 LEU 64 H 0.07 0.45 -0.30 -0.55 8.37 8.05 2gv5B1 LEU 64 HA 0.13 0.00 0.34 -0.75 4.35 4.07 2gv5B1 LEU 64 HB2 0.06 0.16 0.13 -0.04 1.64 1.94 2gv5B1 LEU 64 HB3 0.07 0.09 0.04 -0.04 1.64 1.80 2gv5B1 LEU 64 HG 0.08 -0.04 0.02 -0.04 1.64 1.66 2gv5B1 LEU 64 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2gv5B1 LEU 64 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 2gv5B1 ILE 65 H 0.11 0.42 -0.21 -0.55 8.25 8.02 2gv5B1 ILE 65 HA 0.14 0.07 0.38 -0.75 4.18 4.02 2gv5B1 ILE 65 HB 0.12 0.09 0.14 -0.04 1.89 2.20 2gv5B1 ILE 65 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 2gv5B1 ILE 65 HG13 0.13 0.20 0.00 -0.04 1.21 1.50 2gv5B1 ILE 65 HG23 0.11 0.02 -0.25 -0.04 0.93 0.77 2gv5B1 ILE 65 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.88 2gv5B1 ASP 66 H 0.09 0.45 -0.18 -0.55 8.40 8.22 2gv5B1 ASP 66 HA 0.02 -0.03 0.35 -0.75 4.63 4.21 2gv5B1 ASP 66 HB2 0.05 0.14 0.19 -0.04 2.71 3.04 2gv5B1 ASP 66 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2gv5B1 GLU 67 H 0.08 0.49 -0.17 -0.55 8.60 8.45 2gv5B1 GLU 67 HA -0.07 -0.01 0.34 -0.75 4.29 3.79 2gv5B1 GLU 67 HB2 0.14 0.15 0.06 -0.04 2.09 2.40 2gv5B1 GLU 67 HB3 -0.29 -0.05 -0.01 -0.04 1.99 1.61 2gv5B1 GLU 67 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 2gv5B1 GLU 67 HG3 0.03 0.19 0.06 -0.04 2.34 2.57 2gv5B1 TYR 68 H 0.23 0.34 -0.47 -0.55 8.29 7.84 2gv5B1 TYR 68 HA 0.01 0.14 0.85 -0.75 4.56 4.81 2gv5B1 TYR 68 HB2 0.05 0.14 0.03 -0.04 3.06 3.23 2gv5B1 TYR 68 HB3 0.04 -0.10 0.12 -0.04 2.98 3.00 2gv5B1 TYR 68 HD2 0.02 0.12 0.01 -0.04 7.15 7.25 2gv5B1 TYR 68 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 2gv5B1 ASP 69 H 0.07 0.41 -0.06 -0.55 8.40 8.27 2gv5B1 ASP 69 HA 0.01 0.11 0.85 -0.75 4.63 4.84 2gv5B1 ASP 69 HB2 0.01 0.26 0.09 -0.04 2.71 3.02 2gv5B1 ASP 69 HB3 -0.05 0.08 0.21 -0.04 2.70 2.89 2gv5B1 SER 70 H 0.01 0.47 -0.19 -0.55 8.46 8.20 2gv5B1 SER 70 HA -0.04 0.15 0.50 -0.75 4.49 4.35 2gv5B1 SER 70 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 2gv5B1 SER 70 HB3 -0.03 0.06 0.06 -0.04 3.93 3.98 2gv5B1 GLU 71 H -0.06 -0.10 -0.84 -0.55 8.60 7.05 2gv5B1 GLU 71 HA -0.04 0.25 0.81 -0.75 4.29 4.55 2gv5B1 GLU 71 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.98 2gv5B1 GLU 71 HB3 -0.09 -0.15 0.01 -0.04 1.99 1.72 2gv5B1 GLU 71 HG2 -0.03 0.07 0.07 -0.04 2.34 2.40 2gv5B1 GLU 71 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 2gv5B1 GLY 72 H -0.12 0.13 0.05 -0.55 8.43 7.93 2gv5B1 GLY 72 HA2 -0.21 0.07 0.32 -0.51 4.01 3.68 2gv5B1 GLY 72 HA3 -0.09 0.20 0.64 -0.51 4.01 4.25 2gv5B1 ARG 73 H -0.13 0.00 -0.08 -0.55 8.46 7.69 2gv5B1 ARG 73 HA -0.03 0.20 0.49 -0.75 4.34 4.25 2gv5B1 ARG 73 HB2 -0.13 0.03 -0.03 -0.04 1.90 1.73 2gv5B1 ARG 73 HB3 -0.17 -0.08 -0.03 -0.04 1.80 1.48 2gv5B1 ARG 73 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.55 2gv5B1 ARG 73 HG3 -0.05 0.05 0.02 -0.04 1.67 1.65 2gv5B1 ARG 73 HD2 -0.10 0.03 -0.04 -0.04 3.22 3.07 2gv5B1 ARG 73 HD3 -0.36 -0.02 -0.05 -0.04 3.22 2.74 2gv5B1 HIS 74 H -0.22 0.01 -0.16 -0.55 8.41 7.50 2gv5B1 HIS 74 HA 0.00 0.05 0.24 -0.75 4.63 4.16 2gv5B1 HIS 74 HB2 -0.01 0.21 -0.00 -0.04 3.26 3.43 2gv5B1 HIS 74 HB3 0.00 -0.07 0.23 -0.04 3.20 3.31 2gv5B1 HIS 74 HD2 -0.01 0.09 -0.16 -0.04 6.97 6.85 2gv5B1 HIS 74 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 2gv5B1 LEU 75 H -0.05 -0.05 -0.39 -0.55 8.37 7.34 2gv5B1 LEU 75 HA 0.07 0.25 0.73 -0.75 4.35 4.65 2gv5B1 LEU 75 HB2 -0.21 -0.09 -0.11 -0.04 1.64 1.19 2gv5B1 LEU 75 HB3 0.03 0.03 -0.06 -0.04 1.64 1.59 2gv5B1 LEU 75 HG 0.07 -0.01 -0.23 -0.04 1.64 1.43 2gv5B1 LEU 75 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 2gv5B1 LEU 75 HD23 0.17 -0.02 -0.25 -0.04 0.89 0.76 2gv5B1 LYS 77 HA 0.50 0.02 0.25 -0.75 4.32 4.34 2gv5B1 LYS 77 HB2 0.22 0.07 0.09 -0.04 1.87 2.21 2gv5B1 LYS 77 HB3 0.18 -0.14 0.08 -0.04 1.79 1.86 2gv5B1 LYS 77 HG2 0.21 -0.17 0.08 -0.04 1.46 1.54 2gv5B1 LYS 77 HG3 0.38 0.05 0.04 -0.04 1.46 1.89 2gv5B1 LYS 77 HD2 0.15 0.07 0.03 -0.04 1.69 1.90 2gv5B1 LYS 77 HD3 0.13 -0.06 0.02 -0.04 1.68 1.72 2gv5B1 LYS 77 HE2 0.13 -0.03 0.05 -0.04 2.99 3.10 2gv5B1 LYS 77 HE3 0.17 0.03 0.02 -0.04 2.99 3.17 2gv5B1 TYR 78 H 0.22 0.38 0.23 -0.55 8.29 8.58 2gv5B1 TYR 78 HA -0.51 0.10 0.50 -0.75 4.56 3.90 2gv5B1 TYR 78 HB2 -0.71 0.18 0.16 -0.04 3.06 2.64 2gv5B1 TYR 78 HB3 -0.21 -0.09 0.17 -0.04 2.98 2.81 2gv5B1 TYR 78 HD2 -1.33 -0.01 -0.06 -0.04 7.15 5.71 2gv5B1 TYR 78 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.76 2gv5B1 ASP 79 H 0.10 0.10 -0.04 -0.55 8.40 8.01 2gv5B1 ASP 79 HA -0.09 0.07 0.40 -0.75 4.63 4.26 2gv5B1 ASP 79 HB2 0.08 -0.04 0.07 -0.04 2.71 2.78 2gv5B1 ASP 79 HB3 0.04 0.05 -0.03 -0.04 2.70 2.72 2gv5B1 ASP 80 H 0.07 0.11 -0.37 -0.55 8.40 7.66 2gv5B1 ASP 80 HA -0.01 0.03 0.49 -0.75 4.63 4.40 2gv5B1 ASP 80 HB2 0.07 0.21 0.10 -0.04 2.71 3.05 2gv5B1 ASP 80 HB3 -0.23 -0.00 0.01 -0.04 2.70 2.44 2gv5B1 PHE 81 H 0.12 0.55 -0.02 -0.55 8.34 8.43 2gv5B1 PHE 81 HA -0.08 -0.02 0.40 -0.75 4.62 4.17 2gv5B1 PHE 81 HB2 0.16 0.03 0.10 -0.04 3.15 3.40 2gv5B1 PHE 81 HB3 -0.23 0.08 0.21 -0.04 3.06 3.09 2gv5B1 PHE 81 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.19 2gv5B1 PHE 81 HE2 0.19 0.07 -0.02 -0.04 7.38 7.58 2gv5B1 PHE 81 HZ 0.20 0.02 -0.05 -0.04 7.32 7.45 2gv5B1 TYR 82 H -0.10 0.58 -0.16 -0.55 8.29 8.06 2gv5B1 TYR 82 HA -0.20 0.02 0.34 -0.75 4.56 3.97 2gv5B1 TYR 82 HB2 -0.59 -0.01 0.07 -0.04 3.06 2.49 2gv5B1 TYR 82 HB3 -0.23 0.10 0.12 -0.04 2.98 2.93 2gv5B1 TYR 82 HD2 -0.08 0.01 -0.12 -0.04 7.15 6.92 2gv5B1 TYR 82 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 2gv5B1 ILE 83 H -0.00 0.28 -0.19 -0.55 8.25 7.79 2gv5B1 ILE 83 HA 0.00 -0.00 0.36 -0.75 4.18 3.79 2gv5B1 ILE 83 HB -0.02 0.07 0.16 -0.04 1.89 2.06 2gv5B1 ILE 83 HG12 0.08 -0.06 0.04 -0.04 1.49 1.51 2gv5B1 ILE 83 HG13 0.10 0.10 0.13 -0.04 1.21 1.49 2gv5B1 ILE 83 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.82 2gv5B1 ILE 83 HD13 0.07 -0.04 -0.02 -0.04 0.88 0.85 2gv5B1 VAL 84 H -0.23 0.49 -0.15 -0.55 8.24 7.80 2gv5B1 VAL 84 HA -0.15 -0.01 0.23 -0.75 4.13 3.45 2gv5B1 VAL 84 HB -0.37 -0.03 0.04 -0.04 2.12 1.72 2gv5B1 VAL 84 HG13 -0.35 0.10 0.07 -0.04 0.97 0.75 2gv5B1 VAL 84 HG23 -0.17 -0.03 0.03 -0.04 0.95 0.74 2gv5B1 GLY 86 HA2 -0.22 -0.13 0.33 -0.51 4.01 3.49 2gv5B1 GLY 86 HA3 -0.23 0.10 0.27 -0.51 4.01 3.63 2gv5B1 GLU 87 H -0.14 0.57 -0.40 -0.55 8.60 8.08 2gv5B1 GLU 87 HA -0.07 -0.02 0.28 -0.75 4.29 3.74 2gv5B1 GLU 87 HB2 -0.10 0.13 0.11 -0.04 2.09 2.19 2gv5B1 GLU 87 HB3 -0.07 -0.07 -0.01 -0.04 1.99 1.79 2gv5B1 GLU 87 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.21 2gv5B1 GLU 87 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2gv5B1 LYS 88 H -0.22 0.50 0.19 -0.55 8.42 8.34 2gv5B1 LYS 88 HA -0.19 0.03 0.47 -0.75 4.32 3.87 2gv5B1 LYS 88 HB2 -0.59 0.09 -0.00 -0.04 1.87 1.33 2gv5B1 LYS 88 HB3 -1.19 -0.03 -0.10 -0.04 1.79 0.42 2gv5B1 LYS 88 HG2 -0.37 -0.07 -0.01 -0.04 1.46 0.97 2gv5B1 LYS 88 HG3 -0.32 0.14 0.04 -0.04 1.46 1.28 2gv5B1 LYS 88 HD2 -0.72 0.05 -0.08 -0.04 1.69 0.90 2gv5B1 LYS 88 HD3 -0.94 -0.06 -0.09 -0.04 1.68 0.56 2gv5B1 LYS 88 HE2 -0.23 0.04 -0.03 -0.04 2.99 2.73 2gv5B1 LYS 88 HE3 -0.24 -0.02 -0.07 -0.04 2.99 2.62 2gv5B1 ILE 89 H -0.05 0.25 -0.20 -0.55 8.25 7.70 2gv5B1 ILE 89 HA 0.28 0.04 0.33 -0.75 4.18 4.07 2gv5B1 ILE 89 HB -0.00 0.18 0.16 -0.04 1.89 2.19 2gv5B1 ILE 89 HG12 0.23 0.02 0.01 -0.04 1.49 1.71 2gv5B1 ILE 89 HG13 0.19 0.03 -0.01 -0.04 1.21 1.38 2gv5B1 ILE 89 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 2gv5B1 ILE 89 HD13 0.04 -0.01 0.01 -0.04 0.88 0.87 2gv5B1 LEU 90 H -0.02 0.58 -0.09 -0.55 8.37 8.30 2gv5B1 LEU 90 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 2gv5B1 LEU 90 HB2 -0.03 0.10 0.06 -0.04 1.64 1.73 2gv5B1 LEU 90 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 2gv5B1 LEU 90 HG -0.03 -0.01 -0.02 -0.04 1.64 1.55 2gv5B1 LEU 90 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.67 2gv5B1 LEU 90 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2gv5B1 LYS 91 H -0.01 0.29 -0.60 -0.55 8.42 7.54 2gv5B1 LYS 91 HA 0.00 0.07 0.66 -0.75 4.32 4.29 2gv5B1 LYS 91 HB2 -0.04 0.13 0.17 -0.04 1.87 2.09 2gv5B1 LYS 91 HB3 -0.01 -0.14 0.10 -0.04 1.79 1.71 2gv5B1 LYS 91 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 2gv5B1 LYS 91 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.33 2gv5B1 LYS 91 HD2 -0.05 0.07 -0.08 -0.04 1.69 1.59 2gv5B1 LYS 91 HD3 -0.03 -0.09 -0.02 -0.04 1.68 1.50 2gv5B1 LYS 91 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2gv5B1 LYS 91 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.93 2gv5B1 ARG 92 H 0.07 0.37 -0.31 -0.55 8.46 8.03 2gv5B1 ARG 92 HA 0.09 -0.07 0.46 -0.75 4.34 4.07 2gv5B1 ARG 92 HB2 0.06 0.24 0.13 -0.04 1.90 2.29 2gv5B1 ARG 92 HB3 0.05 -0.11 -0.15 -0.04 1.80 1.53 2gv5B1 ARG 92 HG2 0.11 -0.06 0.01 -0.04 1.67 1.69 2gv5B1 ARG 92 HG3 0.24 0.06 0.07 -0.04 1.67 2.00 2gv5B1 ARG 92 HD2 0.06 0.04 0.08 -0.04 3.22 3.36 2gv5B1 ARG 92 HD3 0.01 -0.10 -0.01 -0.04 3.22 3.08 2gv5B1 ASP 93 H 0.04 0.08 0.19 -0.55 8.40 8.17 2gv5B1 ASP 93 HA 0.02 0.23 0.70 -0.75 4.63 4.82 2gv5B1 ASP 93 HB2 0.02 0.13 0.17 -0.04 2.71 2.99 2gv5B1 ASP 93 HB3 0.02 -0.07 0.22 -0.04 2.70 2.83 2gv5B1 PRO 94 HA 0.00 0.11 0.31 -0.51 4.44 4.35 2gv5B1 PRO 94 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.24 2gv5B1 PRO 94 HB3 -0.01 0.10 0.12 -0.04 2.02 2.20 2gv5B1 PRO 94 HG2 -0.00 -0.07 0.12 -0.04 2.03 2.04 2gv5B1 PRO 94 HG3 -0.00 0.10 0.12 -0.04 2.03 2.20 2gv5B1 PRO 94 HD2 0.01 0.02 0.29 -0.04 3.68 3.96 2gv5B1 PRO 94 HD3 0.01 0.42 0.28 -0.04 3.65 4.32 2gv5B1 LEU 95 H 0.00 0.13 -0.27 -0.55 8.37 7.69 2gv5B1 LEU 95 HA -0.01 0.10 0.38 -0.75 4.35 4.07 2gv5B1 LEU 95 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 2gv5B1 LEU 95 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 2gv5B1 LEU 95 HG -0.00 -0.01 -0.11 -0.04 1.64 1.47 2gv5B1 LEU 95 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 2gv5B1 LEU 95 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 2gv5B1 ASP 96 H 0.01 0.17 -0.15 -0.55 8.40 7.89 2gv5B1 ASP 96 HA 0.03 0.03 0.57 -0.75 4.63 4.51 2gv5B1 ASP 96 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 2gv5B1 ASP 96 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 2gv5B1 GLU 97 H 0.02 0.38 -0.24 -0.55 8.60 8.22 2gv5B1 GLU 97 HA 0.04 0.06 0.48 -0.75 4.29 4.11 2gv5B1 GLU 97 HB2 0.01 0.19 0.12 -0.04 2.09 2.38 2gv5B1 GLU 97 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 2gv5B1 GLU 97 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 2gv5B1 GLU 97 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2gv5B1 ILE 98 H 0.02 0.45 -0.09 -0.55 8.25 8.09 2gv5B1 ILE 98 HA 0.06 0.05 0.35 -0.75 4.18 3.88 2gv5B1 ILE 98 HB 0.02 0.08 0.11 -0.04 1.89 2.06 2gv5B1 ILE 98 HG12 -0.02 0.16 0.12 -0.04 1.49 1.71 2gv5B1 ILE 98 HG13 -0.08 -0.04 -0.03 -0.04 1.21 1.03 2gv5B1 ILE 98 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 2gv5B1 ILE 98 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 2gv5B1 LYS 99 H 0.07 0.49 -0.22 -0.55 8.42 8.21 2gv5B1 LYS 99 HA 0.15 -0.04 0.38 -0.75 4.32 4.06 2gv5B1 LYS 99 HB2 0.05 0.09 0.18 -0.04 1.87 2.15 2gv5B1 LYS 99 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 2gv5B1 LYS 99 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.32 2gv5B1 LYS 99 HG3 0.02 0.15 0.07 -0.04 1.46 1.66 2gv5B1 LYS 99 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2gv5B1 LYS 99 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2gv5B1 LYS 99 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2gv5B1 LYS 99 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 2gv5B1 ARG 100 H 0.09 0.75 -0.03 -0.55 8.46 8.71 2gv5B1 ARG 100 HA 0.09 -0.01 0.50 -0.75 4.34 4.17 2gv5B1 ARG 100 HB2 0.06 0.10 0.19 -0.04 1.90 2.22 2gv5B1 ARG 100 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.79 2gv5B1 ARG 100 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 2gv5B1 ARG 100 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 2gv5B1 ARG 100 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 2gv5B1 ARG 100 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 2gv5B1 ALA 101 H 0.17 0.63 -0.22 -0.55 8.40 8.43 2gv5B1 ALA 101 HA 0.20 0.01 0.37 -0.75 4.34 4.17 2gv5B1 ALA 101 HB3 0.28 0.03 0.08 -0.04 1.41 1.76 2gv5B1 PHE 102 H 0.35 0.55 -0.14 -0.55 8.34 8.54 2gv5B1 PHE 102 HA -0.64 -0.03 0.38 -0.75 4.62 3.57 2gv5B1 PHE 102 HB2 0.03 0.07 0.08 -0.04 3.15 3.29 2gv5B1 PHE 102 HB3 -0.01 0.19 0.14 -0.04 3.06 3.35 2gv5B1 PHE 102 HD2 -0.51 0.08 -0.13 -0.04 7.28 6.67 2gv5B1 PHE 102 HE2 -0.10 0.02 -0.24 -0.04 7.38 7.02 2gv5B1 PHE 102 HZ -0.06 0.15 -0.26 -0.04 7.32 7.11 2gv5B1 GLN 103 H 0.18 0.47 -0.27 -0.55 8.47 8.31 2gv5B1 GLN 103 HA 0.04 -0.06 0.34 -0.75 4.36 3.93 2gv5B1 GLN 103 HB2 0.10 0.23 0.15 -0.04 2.15 2.59 2gv5B1 GLN 103 HB3 0.08 -0.00 -0.04 -0.04 2.02 2.02 2gv5B1 GLN 103 HG2 0.16 0.07 0.05 -0.04 2.40 2.63 2gv5B1 GLN 103 HG3 0.08 -0.01 0.02 -0.04 2.39 2.43 2gv5B1 GLN 103 HE21 0.29 -0.09 -0.03 -0.04 6.97 7.09 2gv5B1 GLN 103 HE22 0.32 0.03 -0.03 -0.04 7.69 7.96 2gv5B1 LEU 104 H 0.08 0.33 -0.33 -0.55 8.37 7.91 2gv5B1 LEU 104 HA -0.01 0.04 0.38 -0.75 4.35 4.01 2gv5B1 LEU 104 HB2 0.13 0.15 0.14 -0.04 1.64 2.02 2gv5B1 LEU 104 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 2gv5B1 LEU 104 HG 0.06 0.12 0.01 -0.04 1.64 1.79 2gv5B1 LEU 104 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2gv5B1 LEU 104 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2gv5B1 PHE 105 H 0.16 0.45 -0.16 -0.55 8.34 8.24 2gv5B1 PHE 105 HA -0.15 0.06 0.54 -0.75 4.62 4.32 2gv5B1 PHE 105 HB2 -0.50 0.13 0.15 -0.04 3.15 2.89 2gv5B1 PHE 105 HB3 -0.33 -0.16 -0.03 -0.04 3.06 2.50 2gv5B1 PHE 105 HD2 -0.08 0.13 -0.04 -0.04 7.28 7.25 2gv5B1 PHE 105 HE2 0.06 -0.01 -0.04 -0.04 7.38 7.35 2gv5B1 PHE 105 HZ 0.06 0.00 -0.06 -0.04 7.32 7.29 2gv5B1 ASP 106 H -0.30 0.67 -0.10 -0.55 8.40 8.12 2gv5B1 ASP 106 HA -0.20 -0.05 0.49 -0.75 4.63 4.11 2gv5B1 ASP 106 HB2 -0.68 0.03 -0.03 -0.04 2.71 2.00 2gv5B1 ASP 106 HB3 -0.22 0.15 0.15 -0.04 2.70 2.74 2gv5B1 ASP 107 H -0.15 0.72 -0.04 -0.55 8.40 8.37 2gv5B1 ASP 107 HA -0.17 0.17 0.32 -0.75 4.63 4.20 2gv5B1 ASP 107 HB2 -0.14 0.10 0.22 -0.04 2.71 2.85 2gv5B1 ASP 107 HB3 -0.15 -0.09 0.03 -0.04 2.70 2.45 2gv5B1 ASP 108 H -0.20 -0.01 -0.20 -0.55 8.40 7.45 2gv5B1 ASP 108 HA -0.32 0.20 0.50 -0.75 4.63 4.26 2gv5B1 ASP 108 HB2 -0.09 0.04 0.07 -0.04 2.71 2.69 2gv5B1 ASP 108 HB3 -0.11 0.02 0.03 -0.04 2.70 2.59 2gv5B1 HIS 109 H -0.31 0.53 -0.42 -0.55 8.41 7.67 2gv5B1 HIS 109 HA -0.02 -0.02 0.37 -0.75 4.63 4.20 2gv5B1 HIS 109 HB2 -0.00 0.07 0.17 -0.04 3.26 3.47 2gv5B1 HIS 109 HB3 0.01 -0.06 0.11 -0.04 3.20 3.22 2gv5B1 HIS 109 HD2 -0.02 0.06 0.05 -0.04 6.97 7.02 2gv5B1 HIS 109 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.64 2gv5B1 THR 110 H -0.01 0.03 0.01 -0.55 8.28 7.76 2gv5B1 THR 110 HA 0.04 0.31 0.88 -0.75 4.39 4.86 2gv5B1 THR 110 HB 0.01 0.01 0.11 -0.04 4.32 4.42 2gv5B1 THR 110 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 2gv5B1 GLY 111 H 0.08 0.06 0.01 -0.55 8.43 8.03 2gv5B1 GLY 111 HA2 0.23 0.04 0.29 -0.51 4.01 4.06 2gv5B1 GLY 111 HA3 0.11 0.17 0.53 -0.51 4.01 4.31 2gv5B1 LYS 112 H 0.05 0.09 -0.44 -0.55 8.42 7.57 2gv5B1 LYS 112 HA 0.19 0.20 0.71 -0.75 4.32 4.66 2gv5B1 LYS 112 HB2 0.04 0.02 -0.15 -0.04 1.87 1.73 2gv5B1 LYS 112 HB3 0.04 -0.03 -0.29 -0.04 1.79 1.47 2gv5B1 LYS 112 HG2 0.05 -0.04 -0.22 -0.04 1.46 1.21 2gv5B1 LYS 112 HG3 0.09 -0.04 -0.20 -0.04 1.46 1.27 2gv5B1 LYS 112 HD2 0.05 -0.02 -0.14 -0.04 1.69 1.54 2gv5B1 LYS 112 HD3 0.08 -0.04 -0.61 -0.04 1.68 1.07 2gv5B1 LYS 112 HE2 0.04 0.10 -0.05 -0.04 2.99 3.04 2gv5B1 LYS 112 HE3 0.04 -0.03 -0.14 -0.04 2.99 2.81 2gv5B1 ILE 113 H 0.02 0.97 0.25 -0.55 8.25 8.94 2gv5B1 ILE 113 HA -0.16 0.06 0.77 -0.75 4.18 4.10 2gv5B1 ILE 113 HB -0.08 0.01 0.22 -0.04 1.89 2.00 2gv5B1 ILE 113 HG12 -0.45 -0.00 -0.08 -0.04 1.49 0.91 2gv5B1 ILE 113 HG13 -0.74 -0.06 -0.09 -0.04 1.21 0.28 2gv5B1 ILE 113 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2gv5B1 ILE 113 HD13 -0.88 0.02 -0.03 -0.04 0.88 -0.06 2gv5B1 SER 114 H -0.05 0.16 0.14 -0.55 8.46 8.16 2gv5B1 SER 114 HA 0.00 0.18 0.57 -0.75 4.49 4.49 2gv5B1 SER 114 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 2gv5B1 SER 114 HB3 -0.01 0.13 0.07 -0.04 3.93 4.07 2gv5B1 ILE 115 H 0.01 0.24 0.19 -0.55 8.25 8.14 2gv5B1 ILE 115 HA 0.03 0.15 0.51 -0.75 4.18 4.12 2gv5B1 ILE 115 HB 0.02 0.08 0.20 -0.04 1.89 2.14 2gv5B1 ILE 115 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 2gv5B1 ILE 115 HG13 0.02 -0.04 0.10 -0.04 1.21 1.26 2gv5B1 ILE 115 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 2gv5B1 ILE 115 HD13 0.03 0.03 0.04 -0.04 0.88 0.94 2gv5B1 LYS 116 H -0.00 0.06 -0.19 -0.55 8.42 7.73 2gv5B1 LYS 116 HA -0.01 0.15 0.57 -0.75 4.32 4.28 2gv5B1 LYS 116 HB2 -0.02 0.08 0.04 -0.04 1.87 1.93 2gv5B1 LYS 116 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 2gv5B1 LYS 116 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2gv5B1 LYS 116 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 2gv5B1 LYS 116 HD2 -0.04 0.05 -0.08 -0.04 1.69 1.58 2gv5B1 LYS 116 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2gv5B1 LYS 116 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 2gv5B1 LYS 116 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2gv5B1 ASN 117 H -0.02 -0.02 -0.21 -0.55 8.53 7.73 2gv5B1 ASN 117 HA -0.06 0.09 0.52 -0.75 4.76 4.56 2gv5B1 ASN 117 HB2 -0.02 0.16 0.16 -0.04 2.88 3.14 2gv5B1 ASN 117 HB3 -0.01 0.14 0.00 -0.04 2.79 2.88 2gv5B1 ASN 117 HD21 -0.10 -0.15 0.13 -0.04 7.03 6.87 2gv5B1 ASN 117 HD22 -0.09 0.09 0.17 -0.04 7.74 7.88 2gv5B1 LEU 118 H 0.04 0.39 -0.26 -0.55 8.37 7.99 2gv5B1 LEU 118 HA 0.18 0.05 0.35 -0.75 4.35 4.18 2gv5B1 LEU 118 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 2gv5B1 LEU 118 HB3 0.09 -0.00 -0.04 -0.04 1.64 1.64 2gv5B1 LEU 118 HG 0.10 -0.02 -0.06 -0.04 1.64 1.62 2gv5B1 LEU 118 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2gv5B1 LEU 118 HD23 0.20 -0.00 -0.04 -0.04 0.89 1.00 2gv5B1 ARG 119 H 0.01 0.42 -0.10 -0.55 8.46 8.24 2gv5B1 ARG 119 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2gv5B1 ARG 119 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 2gv5B1 ARG 119 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 2gv5B1 ARG 119 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 2gv5B1 ARG 119 HG3 -0.00 0.00 0.07 -0.04 1.67 1.69 2gv5B1 ARG 119 HD2 0.01 -0.03 0.06 -0.04 3.22 3.21 2gv5B1 ARG 119 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 2gv5B1 ARG 120 H -0.04 0.41 -0.44 -0.55 8.46 7.83 2gv5B1 ARG 120 HA -0.05 0.01 0.49 -0.75 4.34 4.04 2gv5B1 ARG 120 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 2gv5B1 ARG 120 HB3 -0.10 0.15 0.19 -0.04 1.80 2.00 2gv5B1 ARG 120 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.49 2gv5B1 ARG 120 HG3 -0.06 -0.05 0.04 -0.04 1.67 1.56 2gv5B1 ARG 120 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.08 2gv5B1 ARG 120 HD3 -0.09 -0.04 0.06 -0.04 3.22 3.10 2gv5B1 VAL 121 H -0.14 0.44 0.01 -0.55 8.24 8.00 2gv5B1 VAL 121 HA -0.20 0.04 0.41 -0.75 4.13 3.62 2gv5B1 VAL 121 HB -0.22 0.06 0.16 -0.04 2.12 2.08 2gv5B1 VAL 121 HG13 -0.33 -0.01 -0.13 -0.04 0.97 0.46 2gv5B1 VAL 121 HG23 -0.96 0.05 0.07 -0.04 0.95 0.07 2gv5B1 ALA 122 H -0.03 0.46 -0.14 -0.55 8.40 8.14 2gv5B1 ALA 122 HA 0.00 -0.07 0.26 -0.75 4.34 3.77 2gv5B1 ALA 122 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 2gv5B1 LYS 123 H -0.03 0.36 -0.27 -0.55 8.42 7.93 2gv5B1 LYS 123 HA -0.02 0.05 0.44 -0.75 4.32 4.03 2gv5B1 LYS 123 HB2 -0.04 0.21 0.25 -0.04 1.87 2.25 2gv5B1 LYS 123 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.65 2gv5B1 LYS 123 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 2gv5B1 LYS 123 HG3 -0.02 0.06 0.10 -0.04 1.46 1.56 2gv5B1 LYS 123 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 2gv5B1 LYS 123 HD3 -0.03 0.01 0.04 -0.04 1.68 1.67 2gv5B1 LYS 123 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 2gv5B1 LYS 123 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 2gv5B1 GLU 124 H -0.06 0.45 -0.06 -0.55 8.60 8.40 2gv5B1 GLU 124 HA -0.04 -0.03 0.37 -0.75 4.29 3.85 2gv5B1 GLU 124 HB2 -0.09 0.14 0.23 -0.04 2.09 2.33 2gv5B1 GLU 124 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.84 2gv5B1 GLU 124 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.26 2gv5B1 GLU 124 HG3 -0.06 0.01 0.06 -0.04 2.34 2.31 2gv5B1 LEU 125 H -0.03 0.48 -0.23 -0.55 8.37 8.04 2gv5B1 LEU 125 HA -0.01 0.13 0.62 -0.75 4.35 4.33 2gv5B1 LEU 125 HB2 -0.00 -0.08 0.05 -0.04 1.64 1.56 2gv5B1 LEU 125 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 2gv5B1 LEU 125 HG -0.04 0.23 -0.09 -0.04 1.64 1.70 2gv5B1 LEU 125 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2gv5B1 LEU 125 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 2gv5B1 GLY 126 H -0.01 0.50 -0.44 -0.55 8.43 7.93 2gv5B1 GLY 126 HA2 -0.01 0.01 0.37 -0.51 4.01 3.88 2gv5B1 GLY 126 HA3 -0.00 0.01 0.60 -0.51 4.01 4.10 2gv5B1 GLU 127 H 0.00 0.02 -0.80 -0.55 8.60 7.28 2gv5B1 GLU 127 HA 0.01 -0.03 0.32 -0.75 4.29 3.84 2gv5B1 GLU 127 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.04 2gv5B1 GLU 127 HB3 0.02 -0.06 -0.05 -0.04 1.99 1.86 2gv5B1 GLU 127 HG2 0.01 0.14 -0.03 -0.04 2.34 2.42 2gv5B1 GLU 127 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 2gv5B1 THR 128 H 0.01 0.20 0.15 -0.55 8.28 8.09 2gv5B1 THR 128 HA 0.01 0.14 0.61 -0.75 4.39 4.40 2gv5B1 THR 128 HB 0.01 0.16 -0.03 -0.04 4.32 4.41 2gv5B1 THR 128 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2gv5B1 LEU 129 H 0.02 0.26 0.05 -0.55 8.37 8.15 2gv5B1 LEU 129 HA 0.02 0.13 0.83 -0.75 4.35 4.58 2gv5B1 LEU 129 HB2 0.03 0.03 -0.07 -0.04 1.64 1.59 2gv5B1 LEU 129 HB3 0.03 0.07 0.03 -0.04 1.64 1.73 2gv5B1 LEU 129 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 2gv5B1 LEU 129 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 2gv5B1 LEU 129 HD23 0.07 0.02 -0.11 -0.04 0.89 0.82 2gv5B1 THR 130 H 0.02 0.12 0.10 -0.55 8.28 7.98 2gv5B1 THR 130 HA 0.01 0.17 0.32 -0.75 4.39 4.14 2gv5B1 THR 130 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 2gv5B1 THR 130 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 2gv5B1 ASP 131 H 0.01 0.18 0.18 -0.55 8.40 8.23 2gv5B1 ASP 131 HA 0.02 0.14 0.48 -0.75 4.63 4.52 2gv5B1 ASP 131 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 2gv5B1 ASP 131 HB3 0.01 0.06 0.04 -0.04 2.70 2.78 2gv5B1 GLU 132 H 0.02 0.08 -0.08 -0.55 8.60 8.07 2gv5B1 GLU 132 HA 0.02 0.10 0.42 -0.75 4.29 4.07 2gv5B1 GLU 132 HB2 0.02 0.08 -0.02 -0.04 2.09 2.12 2gv5B1 GLU 132 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 2gv5B1 GLU 132 HG2 0.02 -0.20 0.02 -0.04 2.34 2.14 2gv5B1 GLU 132 HG3 0.01 0.10 -0.00 -0.04 2.34 2.41 2gv5B1 GLU 133 H 0.02 0.01 -0.29 -0.55 8.60 7.80 2gv5B1 GLU 133 HA 0.03 0.07 0.43 -0.75 4.29 4.07 2gv5B1 GLU 133 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2gv5B1 GLU 133 HB3 0.04 0.08 -0.04 -0.04 1.99 2.02 2gv5B1 GLU 133 HG2 0.03 0.08 0.04 -0.04 2.34 2.44 2gv5B1 GLU 133 HG3 0.02 -0.10 0.03 -0.04 2.34 2.26 2gv5B1 LEU 134 H 0.03 0.34 -0.27 -0.55 8.37 7.93 2gv5B1 LEU 134 HA 0.05 0.09 0.39 -0.75 4.35 4.12 2gv5B1 LEU 134 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 2gv5B1 LEU 134 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 2gv5B1 LEU 134 HG 0.03 0.09 -0.12 -0.04 1.64 1.60 2gv5B1 LEU 134 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2gv5B1 LEU 134 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2gv5B1 ARG 135 H 0.03 0.36 -0.10 -0.55 8.46 8.20 2gv5B1 ARG 135 HA 0.04 0.10 0.77 -0.75 4.34 4.49 2gv5B1 ARG 135 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 2gv5B1 ARG 135 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 2gv5B1 ARG 135 HG2 0.02 0.02 0.15 -0.04 1.67 1.82 2gv5B1 ARG 135 HG3 0.02 0.05 0.08 -0.04 1.67 1.78 2gv5B1 ARG 135 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2gv5B1 ARG 135 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2gv5B1 ALA 136 H 0.03 0.58 -0.02 -0.55 8.40 8.45 2gv5B1 ALA 136 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2gv5B1 ALA 136 HB3 0.03 0.01 0.13 -0.04 1.41 1.55 2gv5B1 ILE 138 HA 0.11 -0.17 0.24 -0.75 4.18 3.61 2gv5B1 ILE 138 HB 0.05 0.20 0.24 -0.04 1.89 2.34 2gv5B1 ILE 138 HG12 0.05 0.17 -0.08 -0.04 1.49 1.58 2gv5B1 ILE 138 HG13 0.07 -0.17 -0.18 -0.04 1.21 0.89 2gv5B1 ILE 138 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 2gv5B1 ILE 138 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 2gv5B1 GLU 139 H 0.04 0.94 -0.19 -0.55 8.60 8.84 2gv5B1 GLU 139 HA 0.01 -0.00 0.42 -0.75 4.29 3.97 2gv5B1 GLU 139 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 2gv5B1 GLU 139 HB3 0.01 0.05 0.08 -0.04 1.99 2.08 2gv5B1 GLU 139 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.17 2gv5B1 GLU 139 HG3 -0.03 0.05 -0.32 -0.04 2.34 2.00 2gv5B1 GLU 140 H 0.01 0.33 -0.01 -0.55 8.60 8.37 2gv5B1 GLU 140 HA -0.18 0.03 0.35 -0.75 4.29 3.74 2gv5B1 GLU 140 HB2 -0.12 0.06 0.15 -0.04 2.09 2.13 2gv5B1 GLU 140 HB3 -0.10 0.02 0.13 -0.04 1.99 2.00 2gv5B1 GLU 140 HG2 -0.51 -0.01 -0.02 -0.04 2.34 1.76 2gv5B1 GLU 140 HG3 -1.38 0.00 -0.16 -0.04 2.34 0.76 2gv5B1 PHE 141 H 0.12 0.05 -0.34 -0.55 8.34 7.62 2gv5B1 PHE 141 HA 0.01 0.25 0.86 -0.75 4.62 4.98 2gv5B1 PHE 141 HB2 0.02 0.02 -0.04 -0.04 3.15 3.11 2gv5B1 PHE 141 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.94 2gv5B1 PHE 141 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2gv5B1 PHE 141 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.23 2gv5B1 PHE 141 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2gv5B1 ASP 142 H 0.12 0.54 0.06 -0.55 8.40 8.57 2gv5B1 ASP 142 HA 0.10 -0.08 0.71 -0.75 4.63 4.61 2gv5B1 ASP 142 HB2 0.08 0.06 0.05 -0.04 2.71 2.86 2gv5B1 ASP 142 HB3 0.06 0.34 0.19 -0.04 2.70 3.24 2gv5B1 LEU 143 H 0.06 0.02 0.29 -0.55 8.37 8.20 2gv5B1 LEU 143 HA 0.02 0.31 0.74 -0.75 4.35 4.67 2gv5B1 LEU 143 HB2 0.03 -0.10 0.04 -0.04 1.64 1.58 2gv5B1 LEU 143 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 2gv5B1 LEU 143 HG 0.06 0.15 0.02 -0.04 1.64 1.83 2gv5B1 LEU 143 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 2gv5B1 LEU 143 HD23 0.01 0.03 -0.30 -0.04 0.89 0.59 2gv5B1 ASP 144 H 0.04 -0.06 0.12 -0.55 8.40 7.95 2gv5B1 ASP 144 HA 0.02 0.19 0.64 -0.75 4.63 4.73 2gv5B1 ASP 144 HB2 0.03 -0.17 0.18 -0.04 2.71 2.72 2gv5B1 ASP 144 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 2gv5B1 GLY 145 H 0.03 -0.01 -0.09 -0.55 8.43 7.81 2gv5B1 GLY 145 HA2 0.02 0.12 0.24 -0.51 4.01 3.88 2gv5B1 GLY 145 HA3 0.02 0.27 0.75 -0.51 4.01 4.54 2gv5B1 ASP 146 H 0.03 -0.02 -0.04 -0.55 8.40 7.82 2gv5B1 ASP 146 HA 0.02 0.21 0.40 -0.75 4.63 4.51 2gv5B1 ASP 146 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 2gv5B1 ASP 146 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 2gv5B1 GLY 147 H 0.03 0.00 -0.49 -0.55 8.43 7.43 2gv5B1 GLY 147 HA2 0.03 0.08 0.23 -0.51 4.01 3.84 2gv5B1 GLY 147 HA3 0.02 0.11 0.43 -0.51 4.01 4.06 2gv5B1 GLU 148 H 0.04 -0.08 -0.33 -0.55 8.60 7.69 2gv5B1 GLU 148 HA 0.04 0.28 0.82 -0.75 4.29 4.68 2gv5B1 GLU 148 HB2 0.04 -0.08 -0.19 -0.04 2.09 1.82 2gv5B1 GLU 148 HB3 0.03 -0.02 -0.16 -0.04 1.99 1.80 2gv5B1 GLU 148 HG2 0.02 0.03 -0.18 -0.04 2.34 2.17 2gv5B1 GLU 148 HG3 0.02 0.22 -0.33 -0.04 2.34 2.22 2gv5B1 ILE 149 H 0.05 0.47 0.14 -0.55 8.25 8.36 2gv5B1 ILE 149 HA 0.10 0.10 0.96 -0.75 4.18 4.59 2gv5B1 ILE 149 HB 0.08 0.00 0.17 -0.04 1.89 2.10 2gv5B1 ILE 149 HG12 0.11 0.03 -0.17 -0.04 1.49 1.43 2gv5B1 ILE 149 HG13 0.08 -0.10 -0.41 -0.04 1.21 0.74 2gv5B1 ILE 149 HG23 0.19 0.03 -0.22 -0.04 0.93 0.89 2gv5B1 ILE 149 HD13 0.07 0.04 -0.07 -0.04 0.88 0.88 2gv5B1 ASN 150 H 0.10 0.09 0.15 -0.55 8.53 8.33 2gv5B1 ASN 150 HA 0.23 0.31 0.90 -0.75 4.76 5.44 2gv5B1 ASN 150 HB2 0.03 0.02 0.26 -0.04 2.88 3.15 2gv5B1 ASN 150 HB3 0.07 0.07 0.11 -0.04 2.79 3.00 2gv5B1 ASN 150 HD21 0.04 0.04 0.07 -0.04 7.03 7.13 2gv5B1 ASN 150 HD22 0.04 0.07 0.06 -0.04 7.74 7.87 2gv5B1 GLU 151 H -0.19 0.27 0.21 -0.55 8.60 8.34 2gv5B1 GLU 151 HA -0.80 0.13 0.29 -0.75 4.29 3.16 2gv5B1 GLU 151 HB2 -0.98 0.08 0.15 -0.04 2.09 1.29 2gv5B1 GLU 151 HB3 -0.33 -0.01 0.12 -0.04 1.99 1.72 2gv5B1 GLU 151 HG2 -0.27 -0.01 -0.11 -0.04 2.34 1.91 2gv5B1 GLU 151 HG3 -0.77 0.02 0.04 -0.04 2.34 1.59 2gv5B1 ASN 152 H -0.07 0.09 -0.05 -0.55 8.53 7.94 2gv5B1 ASN 152 HA -0.04 0.13 0.48 -0.75 4.76 4.58 2gv5B1 ASN 152 HB2 -0.01 -0.07 0.11 -0.04 2.88 2.88 2gv5B1 ASN 152 HB3 0.00 0.09 -0.01 -0.04 2.79 2.84 2gv5B1 ASN 152 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 2gv5B1 ASN 152 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2gv5B1 GLU 153 H 0.04 -0.02 -0.20 -0.55 8.60 7.88 2gv5B1 GLU 153 HA 0.09 0.15 0.48 -0.75 4.29 4.26 2gv5B1 GLU 153 HB2 0.11 -0.05 0.13 -0.04 2.09 2.24 2gv5B1 GLU 153 HB3 0.13 0.12 0.00 -0.04 1.99 2.20 2gv5B1 GLU 153 HG2 0.10 0.33 0.19 -0.04 2.34 2.92 2gv5B1 GLU 153 HG3 0.06 -0.11 0.10 -0.04 2.34 2.36 2gv5B1 PHE 154 H 0.18 0.41 -0.30 -0.55 8.34 8.08 2gv5B1 PHE 154 HA -0.09 0.05 0.38 -0.75 4.62 4.21 2gv5B1 PHE 154 HB2 0.19 0.03 -0.04 -0.04 3.15 3.30 2gv5B1 PHE 154 HB3 -0.02 0.12 0.08 -0.04 3.06 3.20 2gv5B1 PHE 154 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 2gv5B1 PHE 154 HE2 -0.28 0.10 -0.04 -0.04 7.38 7.12 2gv5B1 PHE 154 HZ -0.51 0.03 -0.13 -0.04 7.32 6.67 2gv5B1 ILE 155 H 0.02 0.43 -0.16 -0.55 8.25 7.98 2gv5B1 ILE 155 HA -0.16 0.01 0.43 -0.75 4.18 3.71 2gv5B1 ILE 155 HB -0.03 0.10 0.21 -0.04 1.89 2.13 2gv5B1 ILE 155 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.40 2gv5B1 ILE 155 HG13 0.00 0.03 0.01 -0.04 1.21 1.22 2gv5B1 ILE 155 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2gv5B1 ILE 155 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.68 2gv5B1 ALA 156 H -0.03 0.45 -0.11 -0.55 8.40 8.16 2gv5B1 ALA 156 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2gv5B1 ALA 156 HB3 0.11 0.02 0.08 -0.04 1.41 1.59 2gv5B1 ILE 157 H -0.29 0.26 -0.43 -0.55 8.25 7.24 2gv5B1 ILE 157 HA -0.73 0.03 0.45 -0.75 4.18 3.18 2gv5B1 ILE 157 HB -0.51 0.11 0.16 -0.04 1.89 1.62 2gv5B1 ILE 157 HG12 -1.53 -0.03 -0.03 -0.04 1.49 -0.15 2gv5B1 ILE 157 HG13 -1.08 0.07 -0.00 -0.04 1.21 0.15 2gv5B1 ILE 157 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.31 2gv5B1 ILE 157 HD13 -0.18 -0.05 -0.10 -0.04 0.88 0.50 2gv5B1 CYS 158 H -0.41 0.40 -0.07 -0.55 8.50 7.87 2gv5B1 CYS 158 HA -0.25 0.04 0.27 -0.75 4.58 3.88 2gv5B1 CYS 158 HB2 -0.37 -0.00 0.09 -0.04 2.97 2.65 2gv5B1 CYS 158 HB3 -0.25 -0.07 0.07 -0.04 2.97 2.68 2gv5B1 THR 159 H -0.14 0.47 -0.25 -0.55 8.28 7.81 2gv5B1 THR 159 HA -0.06 0.02 0.76 -0.75 4.39 4.36 2gv5B1 THR 159 HB -0.03 0.02 -0.09 -0.04 4.32 4.17 2gv5B1 THR 159 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 2gv5B1 ASP 160 H -0.03 0.04 0.14 -0.55 8.40 8.00 2gv5B1 ASP 160 HA -0.01 0.13 0.57 -0.75 4.63 4.56 2gv5B1 ASP 160 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.75 2gv5B1 ASP 160 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.65 2gv5B1 SER 161 H 0.02 0.23 0.09 -0.55 8.46 8.25 2gv5B1 SER 161 HA 0.01 0.16 0.46 -0.75 4.49 4.36 2gv5B1 SER 161 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 2gv5B1 SER 161 HB3 0.02 0.10 -0.20 -0.04 3.93 3.81