============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 1 1.000 -8.789 48.210 -7.265 -99.200 -91.000 HIS 37 0.900 -3.229 26.842 1.337 -99.200 -91.000 TYR 38 0.840 -0.503 32.109 6.786 -99.200 -91.000 PHE 49 1.000 5.498 37.623 8.445 -99.200 -91.000 PHE 53 1.000 -0.253 28.580 -0.878 -99.200 -91.000 PHE 59 1.000 -4.270 30.028 10.844 -99.200 -91.000 PHE 61 1.000 -9.028 32.644 11.401 -99.200 -91.000 HIS 62 0.900 -12.225 27.336 16.201 -99.200 -91.000 TRP 72 1.040 -4.615 37.313 9.353 -99.200 -91.000 TRP6 72 1.020 -4.968 35.141 8.487 -99.200 -91.000 TYR 93 0.840 -7.039 48.268 13.648 -99.200 -91.000 TYR 95 0.840 1.618 39.334 15.682 -99.200 -91.000 PHE 112 1.000 -0.425 38.192 7.680 -99.200 -91.000 PHE 119 1.000 -18.161 30.042 5.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vn1A1 PHE 7 HA -0.00 0.02 0.20 -0.75 4.62 4.08 2vn1A1 PHE 7 HB2 -0.00 0.01 0.05 -0.04 3.15 3.16 2vn1A1 PHE 7 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.01 2vn1A1 PHE 7 HD2 -0.00 0.04 -0.17 -0.04 7.28 7.11 2vn1A1 PHE 7 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.29 2vn1A1 PHE 7 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 2vn1A1 GLU 8 H -1.21 0.17 0.05 -0.55 8.60 7.06 2vn1A1 GLU 8 HA -0.38 0.04 0.52 -0.75 4.29 3.71 2vn1A1 GLU 8 HB2 -0.13 0.25 -0.16 -0.04 2.09 2.00 2vn1A1 GLU 8 HB3 -0.21 -0.09 0.02 -0.04 1.99 1.67 2vn1A1 GLU 8 HG2 -0.15 -0.05 -0.28 -0.04 2.34 1.82 2vn1A1 GLU 8 HG3 -0.09 0.03 0.01 -0.04 2.34 2.25 2vn1A1 LYS 9 H -0.27 0.21 0.15 -0.55 8.42 7.95 2vn1A1 LYS 9 HA -0.21 0.14 0.96 -0.75 4.32 4.46 2vn1A1 LYS 9 HB2 0.18 -0.01 0.05 -0.04 1.87 2.04 2vn1A1 LYS 9 HB3 0.11 0.00 0.12 -0.04 1.79 1.98 2vn1A1 LYS 9 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.19 2vn1A1 LYS 9 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.34 2vn1A1 LYS 9 HD2 0.20 0.01 -0.05 -0.04 1.69 1.82 2vn1A1 LYS 9 HD3 0.11 -0.00 -0.06 -0.04 1.68 1.68 2vn1A1 LYS 9 HE2 0.04 -0.02 -0.11 -0.04 2.99 2.85 2vn1A1 LYS 9 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.92 2vn1A1 VAL 10 H -0.09 0.98 0.36 -0.55 8.24 8.94 2vn1A1 VAL 10 HA -0.04 0.19 1.11 -0.75 4.13 4.64 2vn1A1 VAL 10 HB -0.07 -0.02 0.12 -0.04 2.12 2.11 2vn1A1 VAL 10 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 2vn1A1 VAL 10 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 2vn1A1 GLU 11 H -0.03 0.24 0.14 -0.55 8.60 8.40 2vn1A1 GLU 11 HA -0.04 0.07 0.82 -0.75 4.29 4.39 2vn1A1 GLU 11 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2vn1A1 GLU 11 HB3 -0.02 0.03 0.18 -0.04 1.99 2.14 2vn1A1 GLU 11 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.16 2vn1A1 GLU 11 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.25 2vn1A1 LEU 12 H -0.07 0.56 0.37 -0.55 8.37 8.68 2vn1A1 LEU 12 HA -0.05 0.18 0.62 -0.75 4.35 4.34 2vn1A1 LEU 12 HB2 -0.11 -0.01 0.00 -0.04 1.64 1.48 2vn1A1 LEU 12 HB3 -0.08 -0.00 0.03 -0.04 1.64 1.55 2vn1A1 LEU 12 HG -0.07 -0.01 -0.16 -0.04 1.64 1.36 2vn1A1 LEU 12 HD13 -0.08 0.02 -0.17 -0.04 0.93 0.65 2vn1A1 LEU 12 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 2vn1A1 THR 13 H -0.09 0.20 -0.03 -0.55 8.28 7.82 2vn1A1 THR 13 HA -0.04 0.27 0.86 -0.75 4.39 4.73 2vn1A1 THR 13 HB -0.02 -0.01 0.06 -0.04 4.32 4.30 2vn1A1 THR 13 HG23 -0.34 0.05 -0.17 -0.04 1.22 0.71 2vn1A1 ALA 14 H 0.01 0.23 0.11 -0.55 8.40 8.20 2vn1A1 ALA 14 HA 0.00 0.14 0.32 -0.75 4.34 4.05 2vn1A1 ALA 14 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2vn1A1 ASP 15 H 0.05 -0.00 -0.29 -0.55 8.40 7.61 2vn1A1 ASP 15 HA 0.04 0.22 0.55 -0.75 4.63 4.67 2vn1A1 ASP 15 HB2 0.08 0.05 0.09 -0.04 2.71 2.89 2vn1A1 ASP 15 HB3 0.07 0.04 0.04 -0.04 2.70 2.81 2vn1A1 GLY 16 H -0.01 0.60 -0.35 -0.55 8.43 8.12 2vn1A1 GLY 16 HA2 -0.02 0.05 0.26 -0.51 4.01 3.78 2vn1A1 GLY 16 HA3 0.01 0.15 0.41 -0.51 4.01 4.08 2vn1A1 GLY 17 H -0.03 0.01 -0.21 -0.55 8.43 7.65 2vn1A1 GLY 17 HA2 0.08 0.14 0.50 -0.51 4.01 4.22 2vn1A1 GLY 17 HA3 0.15 -0.03 0.25 -0.51 4.01 3.87 2vn1A1 VAL 18 H -0.19 0.03 -0.29 -0.55 8.24 7.23 2vn1A1 VAL 18 HA -0.10 0.45 0.95 -0.75 4.13 4.68 2vn1A1 VAL 18 HB -0.27 -0.09 0.04 -0.04 2.12 1.76 2vn1A1 VAL 18 HG13 -0.11 0.02 -0.13 -0.04 0.97 0.71 2vn1A1 VAL 18 HG23 -0.63 -0.02 -0.24 -0.04 0.95 0.02 2vn1A1 ILE 19 H -0.03 0.55 0.24 -0.55 8.25 8.45 2vn1A1 ILE 19 HA -0.05 0.18 1.12 -0.75 4.18 4.68 2vn1A1 ILE 19 HB -0.00 -0.04 0.14 -0.04 1.89 1.95 2vn1A1 ILE 19 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.32 2vn1A1 ILE 19 HG13 -0.02 -0.07 -0.36 -0.04 1.21 0.71 2vn1A1 ILE 19 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.66 2vn1A1 ILE 19 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2vn1A1 LYS 20 H -0.06 0.87 0.40 -0.55 8.42 9.08 2vn1A1 LYS 20 HA -0.05 0.26 1.23 -0.75 4.32 5.01 2vn1A1 LYS 20 HB2 -0.08 -0.07 -0.04 -0.04 1.87 1.64 2vn1A1 LYS 20 HB3 -0.08 0.02 0.14 -0.04 1.79 1.83 2vn1A1 LYS 20 HG2 -0.08 0.01 -0.40 -0.04 1.46 0.95 2vn1A1 LYS 20 HG3 -0.09 -0.04 -0.16 -0.04 1.46 1.13 2vn1A1 LYS 20 HD2 -0.09 -0.02 -0.18 -0.04 1.69 1.36 2vn1A1 LYS 20 HD3 -0.10 0.04 -0.11 -0.04 1.68 1.47 2vn1A1 LYS 20 HE2 -0.08 -0.04 -0.07 -0.04 2.99 2.75 2vn1A1 LYS 20 HE3 -0.09 -0.04 -0.15 -0.04 2.99 2.66 2vn1A1 THR 21 H -0.04 0.86 0.45 -0.55 8.28 9.00 2vn1A1 THR 21 HA -0.16 0.15 1.05 -0.75 4.39 4.67 2vn1A1 THR 21 HB -0.01 -0.04 0.22 -0.04 4.32 4.45 2vn1A1 THR 21 HG23 -0.03 0.01 -0.16 -0.04 1.22 1.01 2vn1A1 ILE 22 H -0.24 0.74 0.35 -0.55 8.25 8.55 2vn1A1 ILE 22 HA -0.08 0.05 0.77 -0.75 4.18 4.17 2vn1A1 ILE 22 HB -0.17 0.01 0.16 -0.04 1.89 1.84 2vn1A1 ILE 22 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.27 2vn1A1 ILE 22 HG13 -0.14 0.09 0.03 -0.04 1.21 1.16 2vn1A1 ILE 22 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.60 2vn1A1 ILE 22 HD13 -0.09 -0.00 -0.03 -0.04 0.88 0.72 2vn1A1 LEU 23 H -0.03 0.60 0.45 -0.55 8.37 8.84 2vn1A1 LEU 23 HA 0.00 0.13 0.76 -0.75 4.35 4.49 2vn1A1 LEU 23 HB2 0.01 0.00 -0.10 -0.04 1.64 1.51 2vn1A1 LEU 23 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 2vn1A1 LEU 23 HG -0.00 0.01 -0.10 -0.04 1.64 1.51 2vn1A1 LEU 23 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 2vn1A1 LEU 23 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 2vn1A1 LYS 24 H -0.02 0.37 0.22 -0.55 8.42 8.44 2vn1A1 LYS 24 HA 0.00 0.11 0.63 -0.75 4.32 4.30 2vn1A1 LYS 24 HB2 0.01 0.04 -0.08 -0.04 1.87 1.80 2vn1A1 LYS 24 HB3 0.01 -0.11 0.16 -0.04 1.79 1.82 2vn1A1 LYS 24 HG2 0.01 0.25 -0.10 -0.04 1.46 1.57 2vn1A1 LYS 24 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 2vn1A1 LYS 24 HD2 0.02 -0.10 0.00 -0.04 1.69 1.57 2vn1A1 LYS 24 HD3 0.02 0.14 0.02 -0.04 1.68 1.81 2vn1A1 LYS 24 HE2 0.01 0.19 -0.01 -0.04 2.99 3.15 2vn1A1 LYS 24 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 2vn1A1 LYS 25 H -0.01 0.13 0.09 -0.55 8.42 8.07 2vn1A1 LYS 25 HA -0.02 -0.02 0.47 -0.75 4.32 4.00 2vn1A1 LYS 25 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2vn1A1 LYS 25 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2vn1A1 LYS 25 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2vn1A1 LYS 25 HG3 -0.01 0.03 0.01 -0.04 1.46 1.44 2vn1A1 LYS 25 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 2vn1A1 LYS 25 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 2vn1A1 LYS 25 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2vn1A1 LYS 25 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.83 2vn1A1 GLY 26 H -0.01 0.01 0.10 -0.55 8.43 7.98 2vn1A1 GLY 26 HA2 0.01 0.20 0.43 -0.51 4.01 4.15 2vn1A1 GLY 26 HA3 0.01 0.08 0.16 -0.51 4.01 3.75 2vn1A1 ASP 27 H 0.02 0.57 0.16 -0.55 8.40 8.61 2vn1A1 ASP 27 HA 0.01 0.02 0.52 -0.75 4.63 4.43 2vn1A1 ASP 27 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 2vn1A1 ASP 27 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 2vn1A1 GLU 28 H 0.01 0.09 0.18 -0.55 8.60 8.33 2vn1A1 GLU 28 HA 0.01 0.08 0.46 -0.75 4.29 4.09 2vn1A1 GLU 28 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 2vn1A1 GLU 28 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2vn1A1 GLU 28 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 2vn1A1 GLU 28 HG3 0.00 0.04 0.09 -0.04 2.34 2.44 2vn1A1 GLY 29 H 0.01 0.13 0.07 -0.55 8.43 8.09 2vn1A1 GLY 29 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 2vn1A1 GLY 29 HA3 0.02 0.23 0.86 -0.51 4.01 4.60 2vn1A1 GLU 30 H 0.01 0.18 0.16 -0.55 8.60 8.41 2vn1A1 GLU 30 HA 0.01 0.17 0.46 -0.75 4.29 4.18 2vn1A1 GLU 30 HB2 0.01 0.01 0.13 -0.04 2.09 2.19 2vn1A1 GLU 30 HB3 0.01 -0.03 0.11 -0.04 1.99 2.05 2vn1A1 GLU 30 HG2 0.02 0.03 -0.12 -0.04 2.34 2.23 2vn1A1 GLU 30 HG3 0.01 0.06 0.10 -0.04 2.34 2.46 2vn1A1 GLU 31 H 0.03 0.01 -0.25 -0.55 8.60 7.86 2vn1A1 GLU 31 HA 0.08 0.14 0.45 -0.75 4.29 4.20 2vn1A1 GLU 31 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 2vn1A1 GLU 31 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 2vn1A1 GLU 31 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 2vn1A1 GLU 31 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2vn1A1 ASN 32 H 0.08 0.35 -0.76 -0.55 8.53 7.65 2vn1A1 ASN 32 HA 0.24 0.13 0.71 -0.75 4.76 5.09 2vn1A1 ASN 32 HB2 0.06 0.28 -0.07 -0.04 2.88 3.10 2vn1A1 ASN 32 HB3 0.09 -0.19 0.22 -0.04 2.79 2.87 2vn1A1 ASN 32 HD21 0.02 -0.06 -0.15 -0.04 7.03 6.80 2vn1A1 ASN 32 HD22 0.03 0.13 -0.82 -0.04 7.74 7.03 2vn1A1 ILE 33 H 0.14 0.35 -0.45 -0.55 8.25 7.75 2vn1A1 ILE 33 HA -0.16 0.31 1.01 -0.75 4.18 4.59 2vn1A1 ILE 33 HB -0.03 0.00 0.13 -0.04 1.89 1.95 2vn1A1 ILE 33 HG12 -0.04 0.11 -0.16 -0.04 1.49 1.36 2vn1A1 ILE 33 HG13 0.00 -0.03 -0.23 -0.04 1.21 0.92 2vn1A1 ILE 33 HG23 -0.11 0.06 -0.09 -0.04 0.93 0.75 2vn1A1 ILE 33 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.71 2vn1A1 PRO 34 HA -1.11 -0.02 0.36 -0.51 4.44 3.16 2vn1A1 PRO 34 HB2 -0.46 -0.05 -0.16 -0.04 2.28 1.57 2vn1A1 PRO 34 HB3 -1.21 -0.03 -0.07 -0.04 2.02 0.67 2vn1A1 PRO 34 HG2 -0.30 0.01 0.00 -0.04 2.03 1.70 2vn1A1 PRO 34 HG3 -0.34 0.03 -0.06 -0.04 2.03 1.61 2vn1A1 PRO 34 HD2 -0.29 0.35 0.23 -0.04 3.68 3.93 2vn1A1 PRO 34 HD3 -0.55 0.07 0.06 -0.04 3.65 3.19 2vn1A1 LYS 35 H -0.10 0.09 0.13 -0.55 8.42 7.99 2vn1A1 LYS 35 HA -0.07 0.22 0.93 -0.75 4.32 4.64 2vn1A1 LYS 35 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2vn1A1 LYS 35 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.81 2vn1A1 LYS 35 HG2 -0.01 0.19 -0.22 -0.04 1.46 1.37 2vn1A1 LYS 35 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 2vn1A1 LYS 35 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 2vn1A1 LYS 35 HD3 -0.03 -0.09 0.09 -0.04 1.68 1.61 2vn1A1 LYS 35 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 2vn1A1 LYS 35 HE3 -0.08 0.32 -0.29 -0.04 2.99 2.90 2vn1A1 LYS 36 H -0.02 0.13 0.12 -0.55 8.42 8.09 2vn1A1 LYS 36 HA -0.01 0.00 0.28 -0.75 4.32 3.84 2vn1A1 LYS 36 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 2vn1A1 LYS 36 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2vn1A1 LYS 36 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 2vn1A1 LYS 36 HG3 0.02 0.09 0.09 -0.04 1.46 1.62 2vn1A1 LYS 36 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 2vn1A1 LYS 36 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2vn1A1 LYS 36 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2vn1A1 LYS 36 HE3 0.02 0.30 0.14 -0.04 2.99 3.41 2vn1A1 GLY 37 H 0.02 0.67 0.21 -0.55 8.43 8.78 2vn1A1 GLY 37 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 2vn1A1 GLY 37 HA3 0.03 0.09 0.61 -0.51 4.01 4.23 2vn1A1 ASN 38 H -0.01 0.53 -0.34 -0.55 8.53 8.17 2vn1A1 ASN 38 HA 0.03 0.04 0.52 -0.75 4.76 4.60 2vn1A1 ASN 38 HB2 -0.05 -0.05 0.01 -0.04 2.88 2.75 2vn1A1 ASN 38 HB3 0.11 0.03 -0.09 -0.04 2.79 2.80 2vn1A1 ASN 38 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2vn1A1 ASN 38 HD22 0.04 -0.10 -0.13 -0.04 7.74 7.51 2vn1A1 GLU 39 H -0.04 0.48 0.34 -0.55 8.60 8.83 2vn1A1 GLU 39 HA -0.52 0.13 0.67 -0.75 4.29 3.82 2vn1A1 GLU 39 HB2 -0.21 0.00 0.08 -0.04 2.09 1.92 2vn1A1 GLU 39 HB3 -0.13 -0.04 0.16 -0.04 1.99 1.94 2vn1A1 GLU 39 HG2 -0.29 0.08 -0.20 -0.04 2.34 1.89 2vn1A1 GLU 39 HG3 -0.48 -0.03 -0.10 -0.04 2.34 1.68 2vn1A1 VAL 40 H -0.52 0.83 0.45 -0.55 8.24 8.45 2vn1A1 VAL 40 HA -0.08 0.21 1.12 -0.75 4.13 4.63 2vn1A1 VAL 40 HB -0.89 -0.08 0.03 -0.04 2.12 1.14 2vn1A1 VAL 40 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 2vn1A1 VAL 40 HG23 -0.31 0.02 -0.21 -0.04 0.95 0.41 2vn1A1 THR 41 H -0.02 0.77 0.35 -0.55 8.28 8.83 2vn1A1 THR 41 HA -0.06 0.30 1.01 -0.75 4.39 4.89 2vn1A1 THR 41 HB -0.02 -0.08 0.08 -0.04 4.32 4.25 2vn1A1 THR 41 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.93 2vn1A1 VAL 42 H 0.11 0.71 0.34 -0.55 8.24 8.85 2vn1A1 VAL 42 HA 0.08 0.14 1.16 -0.75 4.13 4.76 2vn1A1 VAL 42 HB 0.18 0.07 0.17 -0.04 2.12 2.50 2vn1A1 VAL 42 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.80 2vn1A1 VAL 42 HG23 0.65 -0.02 -0.24 -0.04 0.95 1.30 2vn1A1 HIS 43 H 0.18 0.48 0.45 -0.55 8.41 8.98 2vn1A1 HIS 43 HA -0.12 0.07 0.87 -0.75 4.63 4.69 2vn1A1 HIS 43 HB2 -0.01 0.05 0.13 -0.04 3.26 3.39 2vn1A1 HIS 43 HB3 -0.46 0.01 0.03 -0.04 3.20 2.73 2vn1A1 HIS 43 HD2 0.09 0.04 -0.07 -0.04 6.97 6.97 2vn1A1 HIS 43 HE1 -0.12 -0.00 -0.34 -0.04 7.75 7.25 2vn1A1 TYR 44 H -0.30 0.07 0.31 -0.55 8.29 7.82 2vn1A1 TYR 44 HA 0.16 0.45 0.85 -0.75 4.56 5.26 2vn1A1 TYR 44 HB2 0.43 0.05 0.09 -0.04 3.06 3.59 2vn1A1 TYR 44 HB3 0.41 0.04 -0.23 -0.04 2.98 3.16 2vn1A1 TYR 44 HD2 0.33 0.04 -0.30 -0.04 7.15 7.17 2vn1A1 TYR 44 HE2 -0.06 0.06 -0.18 -0.04 6.85 6.63 2vn1A1 VAL 45 H 0.38 0.49 0.39 -0.55 8.24 8.95 2vn1A1 VAL 45 HA 0.03 0.13 1.05 -0.75 4.13 4.59 2vn1A1 VAL 45 HB 0.11 -0.04 0.20 -0.04 2.12 2.35 2vn1A1 VAL 45 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2vn1A1 VAL 45 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 2vn1A1 GLY 46 H -0.11 0.77 0.41 -0.55 8.43 8.95 2vn1A1 GLY 46 HA2 -0.53 0.36 1.29 -0.51 4.01 4.62 2vn1A1 GLY 46 HA3 -0.82 -0.05 0.37 -0.51 4.01 3.00 2vn1A1 LYS 47 H -0.41 0.73 0.44 -0.55 8.42 8.62 2vn1A1 LYS 47 HA -0.17 0.09 0.87 -0.75 4.32 4.36 2vn1A1 LYS 47 HB2 -0.02 0.08 -0.54 -0.04 1.87 1.36 2vn1A1 LYS 47 HB3 -0.11 -0.04 -0.32 -0.04 1.79 1.28 2vn1A1 LYS 47 HG2 -0.10 0.07 -0.06 -0.04 1.46 1.33 2vn1A1 LYS 47 HG3 -0.03 -0.08 -0.33 -0.04 1.46 0.98 2vn1A1 LYS 47 HD2 -0.01 0.19 -0.17 -0.04 1.69 1.66 2vn1A1 LYS 47 HD3 -0.03 -0.03 -0.16 -0.04 1.68 1.42 2vn1A1 LYS 47 HE2 -0.01 -0.05 -0.16 -0.04 2.99 2.73 2vn1A1 LYS 47 HE3 0.00 -0.03 -0.13 -0.04 2.99 2.79 2vn1A1 LEU 48 H 0.17 0.49 0.18 -0.55 8.37 8.66 2vn1A1 LEU 48 HA 0.12 0.18 0.90 -0.75 4.35 4.80 2vn1A1 LEU 48 HB2 0.09 0.00 0.23 -0.04 1.64 1.92 2vn1A1 LEU 48 HB3 0.05 -0.12 0.11 -0.04 1.64 1.63 2vn1A1 LEU 48 HG 0.10 0.01 0.03 -0.04 1.64 1.75 2vn1A1 LEU 48 HD13 -0.03 0.06 0.11 -0.04 0.93 1.03 2vn1A1 LEU 48 HD23 -0.04 0.00 0.05 -0.04 0.89 0.86 2vn1A1 GLU 49 H 0.05 0.55 0.25 -0.55 8.60 8.90 2vn1A1 GLU 49 HA 0.03 0.10 0.35 -0.75 4.29 4.02 2vn1A1 GLU 49 HB2 0.04 -0.01 -0.07 -0.04 2.09 2.01 2vn1A1 GLU 49 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 2vn1A1 GLU 49 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 2vn1A1 GLU 49 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2vn1A1 SER 50 H 0.03 0.05 -0.08 -0.55 8.46 7.92 2vn1A1 SER 50 HA 0.02 0.10 0.38 -0.75 4.49 4.24 2vn1A1 SER 50 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2vn1A1 SER 50 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 2vn1A1 THR 51 H 0.03 0.01 -0.17 -0.55 8.28 7.60 2vn1A1 THR 51 HA 0.02 0.26 0.90 -0.75 4.39 4.81 2vn1A1 THR 51 HB 0.02 0.05 0.13 -0.04 4.32 4.48 2vn1A1 THR 51 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 2vn1A1 GLY 52 H 0.03 0.45 -0.07 -0.55 8.43 8.29 2vn1A1 GLY 52 HA2 0.02 -0.00 0.27 -0.51 4.01 3.78 2vn1A1 GLY 52 HA3 0.02 0.09 0.43 -0.51 4.01 4.03 2vn1A1 LYS 53 H 0.04 -0.05 -0.49 -0.55 8.42 7.36 2vn1A1 LYS 53 HA 0.01 0.15 0.68 -0.75 4.32 4.41 2vn1A1 LYS 53 HB2 0.03 0.08 -0.01 -0.04 1.87 1.92 2vn1A1 LYS 53 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 2vn1A1 LYS 53 HG2 0.03 0.18 -0.14 -0.04 1.46 1.49 2vn1A1 LYS 53 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2vn1A1 LYS 53 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2vn1A1 LYS 53 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 2vn1A1 LYS 53 HE2 0.03 0.10 0.01 -0.04 2.99 3.09 2vn1A1 LYS 53 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2vn1A1 VAL 54 H -0.01 0.15 0.19 -0.55 8.24 8.03 2vn1A1 VAL 54 HA -0.14 0.09 0.68 -0.75 4.13 4.00 2vn1A1 VAL 54 HB -0.03 -0.01 0.16 -0.04 2.12 2.20 2vn1A1 VAL 54 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.75 2vn1A1 VAL 54 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2vn1A1 PHE 55 H -0.53 0.42 0.43 -0.55 8.34 8.12 2vn1A1 PHE 55 HA 0.00 0.22 0.93 -0.75 4.62 5.02 2vn1A1 PHE 55 HB2 -0.01 -0.02 0.11 -0.04 3.15 3.19 2vn1A1 PHE 55 HB3 -0.02 0.04 0.03 -0.04 3.06 3.07 2vn1A1 PHE 55 HD2 -0.01 -0.02 -0.23 -0.04 7.28 6.98 2vn1A1 PHE 55 HE2 -0.04 0.01 -0.26 -0.04 7.38 7.05 2vn1A1 PHE 55 HZ -0.17 -0.04 -0.12 -0.04 7.32 6.94 2vn1A1 ASP 56 H -0.39 0.36 0.26 -0.55 8.40 8.07 2vn1A1 ASP 56 HA 0.04 0.12 0.51 -0.75 4.63 4.55 2vn1A1 ASP 56 HB2 0.32 0.23 -0.19 -0.04 2.71 3.03 2vn1A1 ASP 56 HB3 0.21 -0.09 -0.12 -0.04 2.70 2.66 2vn1A1 SER 57 H -0.03 0.32 0.20 -0.55 8.46 8.41 2vn1A1 SER 57 HA -0.50 0.14 0.59 -0.75 4.49 3.96 2vn1A1 SER 57 HB2 -0.05 0.12 0.17 -0.04 3.95 4.16 2vn1A1 SER 57 HB3 -0.02 -0.00 -0.00 -0.04 3.93 3.86 2vn1A1 SER 58 H -1.03 0.40 0.34 -0.55 8.46 7.63 2vn1A1 SER 58 HA -0.18 0.15 0.54 -0.75 4.49 4.25 2vn1A1 SER 58 HB2 -0.04 0.32 0.16 -0.04 3.95 4.35 2vn1A1 SER 58 HB3 -0.26 0.01 0.22 -0.04 3.93 3.86 2vn1A1 PHE 59 H -0.21 0.12 -0.25 -0.55 8.34 7.45 2vn1A1 PHE 59 HA -0.05 0.11 0.50 -0.75 4.62 4.42 2vn1A1 PHE 59 HB2 -0.10 -0.00 0.02 -0.04 3.15 3.03 2vn1A1 PHE 59 HB3 -0.09 0.09 0.05 -0.04 3.06 3.07 2vn1A1 PHE 59 HD2 -0.18 0.03 -0.01 -0.04 7.28 7.08 2vn1A1 PHE 59 HE2 -0.42 0.04 -0.08 -0.04 7.38 6.88 2vn1A1 PHE 59 HZ -0.24 0.04 -0.06 -0.04 7.32 7.02 2vn1A1 ASP 60 H 0.01 0.39 -0.33 -0.55 8.40 7.93 2vn1A1 ASP 60 HA 0.05 0.10 0.45 -0.75 4.63 4.48 2vn1A1 ASP 60 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 2vn1A1 ASP 60 HB3 0.03 0.03 0.06 -0.04 2.70 2.77 2vn1A1 ARG 61 H 0.03 0.09 -0.21 -0.55 8.46 7.82 2vn1A1 ARG 61 HA 0.04 0.18 0.72 -0.75 4.34 4.53 2vn1A1 ARG 61 HB2 0.05 0.02 0.00 -0.04 1.90 1.93 2vn1A1 ARG 61 HB3 0.04 0.02 0.06 -0.04 1.80 1.88 2vn1A1 ARG 61 HG2 0.03 0.04 -0.09 -0.04 1.67 1.61 2vn1A1 ARG 61 HG3 0.03 -0.09 0.01 -0.04 1.67 1.58 2vn1A1 ARG 61 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 2vn1A1 ARG 61 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 2vn1A1 ASN 62 H 0.09 0.03 -0.08 -0.55 8.53 8.03 2vn1A1 ASN 62 HA 0.19 -0.07 0.29 -0.75 4.76 4.42 2vn1A1 ASN 62 HB2 0.10 0.03 -0.15 -0.04 2.88 2.81 2vn1A1 ASN 62 HB3 0.08 0.20 0.15 -0.04 2.79 3.18 2vn1A1 ASN 62 HD21 0.08 -0.04 0.03 -0.04 7.03 7.06 2vn1A1 ASN 62 HD22 0.07 0.02 0.04 -0.04 7.74 7.83 2vn1A1 VAL 63 H 0.09 0.32 -0.04 -0.55 8.24 8.06 2vn1A1 VAL 63 HA 0.06 0.21 0.84 -0.75 4.13 4.49 2vn1A1 VAL 63 HB 0.06 -0.12 0.07 -0.04 2.12 2.09 2vn1A1 VAL 63 HG13 0.05 0.04 -0.06 -0.04 0.97 0.96 2vn1A1 VAL 63 HG23 0.05 0.05 -0.26 -0.04 0.95 0.75 2vn1A1 PRO 64 HA -0.42 -0.01 0.58 -0.51 4.44 4.08 2vn1A1 PRO 64 HB2 -0.17 0.01 -0.06 -0.04 2.28 2.03 2vn1A1 PRO 64 HB3 -0.54 -0.02 0.01 -0.04 2.02 1.43 2vn1A1 PRO 64 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 2vn1A1 PRO 64 HG3 -0.07 0.04 0.00 -0.04 2.03 1.96 2vn1A1 PRO 64 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2vn1A1 PRO 64 HD3 -0.01 0.12 -0.00 -0.04 3.65 3.72 2vn1A1 PHE 65 H 0.17 0.48 0.40 -0.55 8.34 8.84 2vn1A1 PHE 65 HA 0.07 0.14 0.79 -0.75 4.62 4.87 2vn1A1 PHE 65 HB2 0.30 -0.02 0.08 -0.04 3.15 3.48 2vn1A1 PHE 65 HB3 0.33 -0.06 0.09 -0.04 3.06 3.38 2vn1A1 PHE 65 HD2 0.15 -0.01 -0.08 -0.04 7.28 7.30 2vn1A1 PHE 65 HE2 -0.50 -0.02 -0.12 -0.04 7.38 6.69 2vn1A1 PHE 65 HZ -0.37 -0.02 -0.14 -0.04 7.32 6.75 2vn1A1 LYS 66 H -0.29 0.20 0.21 -0.55 8.42 7.98 2vn1A1 LYS 66 HA -0.28 0.49 1.22 -0.75 4.32 5.00 2vn1A1 LYS 66 HB2 -0.15 -0.04 0.08 -0.04 1.87 1.72 2vn1A1 LYS 66 HB3 -0.21 -0.00 -0.03 -0.04 1.79 1.50 2vn1A1 LYS 66 HG2 -0.11 0.02 -0.17 -0.04 1.46 1.15 2vn1A1 LYS 66 HG3 -0.08 0.03 -0.30 -0.04 1.46 1.07 2vn1A1 LYS 66 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 2vn1A1 LYS 66 HD3 -0.10 -0.01 -0.13 -0.04 1.68 1.40 2vn1A1 LYS 66 HE2 -0.06 -0.02 -0.15 -0.04 2.99 2.72 2vn1A1 LYS 66 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 2vn1A1 PHE 67 H -0.40 0.57 0.36 -0.55 8.34 8.31 2vn1A1 PHE 67 HA -0.22 0.13 0.57 -0.75 4.62 4.35 2vn1A1 PHE 67 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 2vn1A1 PHE 67 HB3 -0.57 0.08 -0.32 -0.04 3.06 2.20 2vn1A1 PHE 67 HD2 -0.14 0.08 -0.33 -0.04 7.28 6.85 2vn1A1 PHE 67 HE2 0.29 -0.06 -0.22 -0.04 7.38 7.35 2vn1A1 PHE 67 HZ 0.25 0.03 -0.22 -0.04 7.32 7.34 2vn1A1 HIS 68 H 0.30 0.14 0.10 -0.55 8.41 8.41 2vn1A1 HIS 68 HA -0.17 0.45 0.91 -0.75 4.63 5.06 2vn1A1 HIS 68 HB2 0.03 -0.10 0.06 -0.04 3.26 3.21 2vn1A1 HIS 68 HB3 -0.02 0.13 -0.11 -0.04 3.20 3.16 2vn1A1 HIS 68 HD2 -0.03 0.21 -0.08 -0.04 6.97 7.02 2vn1A1 HIS 68 HE1 -0.02 0.02 -0.08 -0.04 7.75 7.63 2vn1A1 LEU 69 H -0.16 0.68 0.10 -0.55 8.37 8.44 2vn1A1 LEU 69 HA 0.13 -0.07 0.35 -0.75 4.35 4.01 2vn1A1 LEU 69 HB2 -0.21 0.09 -0.05 -0.04 1.64 1.43 2vn1A1 LEU 69 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2vn1A1 LEU 69 HG 0.01 -0.04 -0.28 -0.04 1.64 1.29 2vn1A1 LEU 69 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 2vn1A1 LEU 69 HD23 -0.11 0.01 -0.42 -0.04 0.89 0.33 2vn1A1 GLU 70 H 0.19 0.08 0.18 -0.55 8.60 8.51 2vn1A1 GLU 70 HA 0.10 -0.08 0.40 -0.75 4.29 3.95 2vn1A1 GLU 70 HB2 0.04 0.08 -0.04 -0.04 2.09 2.13 2vn1A1 GLU 70 HB3 0.04 0.04 0.17 -0.04 1.99 2.20 2vn1A1 GLU 70 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.34 2vn1A1 GLU 70 HG3 0.07 -0.08 -0.06 -0.04 2.34 2.23 2vn1A1 GLN 71 H 0.12 -0.03 0.04 -0.55 8.47 8.06 2vn1A1 GLN 71 HA 0.04 0.25 0.79 -0.75 4.36 4.68 2vn1A1 GLN 71 HB2 0.11 -0.01 -0.06 -0.04 2.15 2.15 2vn1A1 GLN 71 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2vn1A1 GLN 71 HG2 0.07 0.14 -0.57 -0.04 2.40 2.00 2vn1A1 GLN 71 HG3 0.08 -0.03 -0.18 -0.04 2.39 2.22 2vn1A1 GLN 71 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 2vn1A1 GLN 71 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 2vn1A1 GLY 72 H 0.07 -0.03 0.07 -0.55 8.43 8.00 2vn1A1 GLY 72 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 2vn1A1 GLY 72 HA3 0.02 0.17 0.47 -0.51 4.01 4.17 2vn1A1 GLU 73 H 0.09 -0.09 -0.16 -0.55 8.60 7.90 2vn1A1 GLU 73 HA 0.04 0.19 0.51 -0.75 4.29 4.27 2vn1A1 GLU 73 HB2 0.15 0.01 0.02 -0.04 2.09 2.23 2vn1A1 GLU 73 HB3 0.19 -0.03 -0.02 -0.04 1.99 2.09 2vn1A1 GLU 73 HG2 0.12 0.02 0.05 -0.04 2.34 2.48 2vn1A1 GLU 73 HG3 0.08 0.07 0.04 -0.04 2.34 2.49 2vn1A1 VAL 74 H -0.00 -0.02 -0.09 -0.55 8.24 7.57 2vn1A1 VAL 74 HA -0.23 0.25 0.83 -0.75 4.13 4.23 2vn1A1 VAL 74 HB -0.55 -0.02 -0.00 -0.04 2.12 1.50 2vn1A1 VAL 74 HG13 -0.65 0.01 -0.28 -0.04 0.97 0.02 2vn1A1 VAL 74 HG23 -0.07 -0.00 -0.17 -0.04 0.95 0.66 2vn1A1 ILE 75 H -0.35 0.12 0.06 -0.55 8.25 7.53 2vn1A1 ILE 75 HA -0.19 0.14 0.33 -0.75 4.18 3.72 2vn1A1 ILE 75 HB -0.19 0.20 0.12 -0.04 1.89 1.98 2vn1A1 ILE 75 HG12 -0.48 0.01 0.08 -0.04 1.49 1.06 2vn1A1 ILE 75 HG13 -0.04 -0.28 -0.02 -0.04 1.21 0.82 2vn1A1 ILE 75 HG23 -0.85 0.04 -0.08 -0.04 0.93 -0.00 2vn1A1 ILE 75 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.82 2vn1A1 LYS 76 H -0.03 0.24 0.17 -0.55 8.42 8.24 2vn1A1 LYS 76 HA 0.06 0.01 0.38 -0.75 4.32 4.02 2vn1A1 LYS 76 HB2 0.03 0.07 0.20 -0.04 1.87 2.13 2vn1A1 LYS 76 HB3 0.17 0.00 0.17 -0.04 1.79 2.09 2vn1A1 LYS 76 HG2 0.20 -0.04 -0.05 -0.04 1.46 1.53 2vn1A1 LYS 76 HG3 0.08 -0.01 0.08 -0.04 1.46 1.56 2vn1A1 LYS 76 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 2vn1A1 LYS 76 HD3 0.07 0.00 0.01 -0.04 1.68 1.71 2vn1A1 LYS 76 HE2 0.15 -0.02 -0.02 -0.04 2.99 3.06 2vn1A1 LYS 76 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2vn1A1 GLY 77 H 0.13 0.71 -0.03 -0.55 8.43 8.70 2vn1A1 GLY 77 HA2 0.04 -0.00 0.31 -0.51 4.01 3.85 2vn1A1 GLY 77 HA3 0.12 0.08 0.23 -0.51 4.01 3.93 2vn1A1 TRP 78 H 0.23 0.36 -0.38 -0.55 7.97 7.64 2vn1A1 TRP 78 HA -0.12 0.06 0.41 -0.75 4.62 4.21 2vn1A1 TRP 78 HB2 -0.26 0.14 0.01 -0.04 3.23 3.07 2vn1A1 TRP 78 HB3 -0.29 -0.01 -0.19 -0.04 3.23 2.69 2vn1A1 TRP 78 HD1 -0.41 -0.03 -0.14 -0.04 7.22 6.59 2vn1A1 TRP 78 HE1 -2.68 0.00 -0.13 -0.04 10.20 7.35 2vn1A1 TRP 78 HE3 -0.53 -0.01 -0.19 -0.04 7.59 6.82 2vn1A1 TRP 78 HZ2 -0.77 -0.03 -0.14 -0.04 7.44 6.46 2vn1A1 TRP 78 HZ3 0.28 0.05 -0.18 -0.04 7.13 7.23 2vn1A1 TRP 78 HH2 -0.07 -0.01 -0.18 -0.04 7.19 6.89 2vn1A1 ASP 79 H 0.16 0.36 -0.12 -0.55 8.40 8.25 2vn1A1 ASP 79 HA 0.24 -0.02 0.38 -0.75 4.63 4.48 2vn1A1 ASP 79 HB2 0.10 0.16 0.15 -0.04 2.71 3.07 2vn1A1 ASP 79 HB3 0.10 0.05 -0.01 -0.04 2.70 2.79 2vn1A1 ILE 80 H 0.06 0.49 -0.24 -0.55 8.25 8.01 2vn1A1 ILE 80 HA 0.00 0.06 0.35 -0.75 4.18 3.84 2vn1A1 ILE 80 HB -0.03 0.06 0.07 -0.04 1.89 1.94 2vn1A1 ILE 80 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 2vn1A1 ILE 80 HG13 0.06 0.08 0.01 -0.04 1.21 1.31 2vn1A1 ILE 80 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.59 2vn1A1 ILE 80 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2vn1A1 CYS 81 H -0.06 0.46 -0.17 -0.55 8.50 8.19 2vn1A1 CYS 81 HA -0.10 0.06 0.33 -0.75 4.58 4.12 2vn1A1 CYS 81 HB2 -0.15 -0.02 0.01 -0.04 2.97 2.78 2vn1A1 CYS 81 HB3 -0.27 0.01 0.09 -0.04 2.97 2.76 2vn1A1 VAL 82 H -0.07 0.67 -0.09 -0.55 8.24 8.21 2vn1A1 VAL 82 HA -0.11 0.04 0.37 -0.75 4.13 3.68 2vn1A1 VAL 82 HB 0.18 0.01 0.00 -0.04 2.12 2.27 2vn1A1 VAL 82 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.72 2vn1A1 VAL 82 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.79 2vn1A1 SER 83 H -0.01 0.43 -0.29 -0.55 8.46 8.04 2vn1A1 SER 83 HA -0.10 0.06 0.31 -0.75 4.49 4.02 2vn1A1 SER 83 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 2vn1A1 SER 83 HB3 -0.02 -0.13 0.07 -0.04 3.93 3.81 2vn1A1 SER 84 H -0.07 0.23 -0.78 -0.55 8.46 7.30 2vn1A1 SER 84 HA -0.06 0.14 0.77 -0.75 4.49 4.59 2vn1A1 SER 84 HB2 -0.06 -0.09 0.10 -0.04 3.95 3.86 2vn1A1 SER 84 HB3 -0.06 0.01 0.01 -0.04 3.93 3.85 2vn1A1 MET 85 H -0.10 0.46 -0.21 -0.55 8.47 8.07 2vn1A1 MET 85 HA -0.07 0.08 0.78 -0.75 4.52 4.55 2vn1A1 MET 85 HB2 -0.10 0.08 0.06 -0.04 2.15 2.15 2vn1A1 MET 85 HB3 -0.07 -0.02 0.03 -0.04 2.03 1.94 2vn1A1 MET 85 HG2 -0.09 -0.05 -0.13 -0.04 2.63 2.32 2vn1A1 MET 85 HG3 -0.11 0.31 -0.05 -0.04 2.56 2.68 2vn1A1 MET 85 HE3 -0.06 -0.01 -0.23 -0.04 2.10 1.76 2vn1A1 ARG 86 H -0.04 0.04 0.20 -0.55 8.46 8.11 2vn1A1 ARG 86 HA -0.03 0.42 0.97 -0.75 4.34 4.94 2vn1A1 ARG 86 HB2 -0.01 -0.21 0.08 -0.04 1.90 1.72 2vn1A1 ARG 86 HB3 0.01 0.15 0.05 -0.04 1.80 1.98 2vn1A1 ARG 86 HG2 -0.01 0.10 -0.12 -0.04 1.67 1.60 2vn1A1 ARG 86 HG3 -0.03 -0.03 -0.21 -0.04 1.67 1.36 2vn1A1 ARG 86 HD2 0.00 0.34 -0.15 -0.04 3.22 3.36 2vn1A1 ARG 86 HD3 -0.01 -0.11 -0.09 -0.04 3.22 2.97 2vn1A1 LYS 87 H 0.10 0.57 0.30 -0.55 8.42 8.84 2vn1A1 LYS 87 HA 0.11 0.01 0.37 -0.75 4.32 4.06 2vn1A1 LYS 87 HB2 0.27 0.04 0.14 -0.04 1.87 2.28 2vn1A1 LYS 87 HB3 0.09 -0.07 0.16 -0.04 1.79 1.93 2vn1A1 LYS 87 HG2 0.05 0.04 -0.08 -0.04 1.46 1.43 2vn1A1 LYS 87 HG3 0.11 -0.00 -0.10 -0.04 1.46 1.42 2vn1A1 LYS 87 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 2vn1A1 LYS 87 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 2vn1A1 LYS 87 HE2 0.00 -0.00 0.07 -0.04 2.99 3.01 2vn1A1 LYS 87 HE3 -0.02 0.13 0.20 -0.04 2.99 3.26 2vn1A1 ASN 88 H 0.06 0.78 0.37 -0.55 8.53 9.20 2vn1A1 ASN 88 HA 0.05 0.05 0.37 -0.75 4.76 4.47 2vn1A1 ASN 88 HB2 0.03 0.13 0.06 -0.04 2.88 3.07 2vn1A1 ASN 88 HB3 0.03 -0.03 0.18 -0.04 2.79 2.94 2vn1A1 ASN 88 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 2vn1A1 ASN 88 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 2vn1A1 GLU 89 H 0.02 0.43 -0.16 -0.55 8.60 8.34 2vn1A1 GLU 89 HA 0.00 0.30 0.44 -0.75 4.29 4.28 2vn1A1 GLU 89 HB2 -0.01 -0.11 0.17 -0.04 2.09 2.09 2vn1A1 GLU 89 HB3 -0.02 -0.01 0.18 -0.04 1.99 2.10 2vn1A1 GLU 89 HG2 -0.03 -0.03 -0.30 -0.04 2.34 1.93 2vn1A1 GLU 89 HG3 -0.03 0.11 0.12 -0.04 2.34 2.49 2vn1A1 LYS 90 H -0.00 0.56 0.40 -0.55 8.42 8.83 2vn1A1 LYS 90 HA 0.02 0.27 1.06 -0.75 4.32 4.92 2vn1A1 LYS 90 HB2 0.02 -0.06 0.14 -0.04 1.87 1.92 2vn1A1 LYS 90 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 2vn1A1 LYS 90 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 2vn1A1 LYS 90 HG3 0.04 0.15 -0.15 -0.04 1.46 1.45 2vn1A1 LYS 90 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2vn1A1 LYS 90 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.57 2vn1A1 LYS 90 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2vn1A1 LYS 90 HE3 0.08 -0.05 -0.07 -0.04 2.99 2.92 2vn1A1 CYS 91 H -0.01 0.61 0.38 -0.55 8.50 8.93 2vn1A1 CYS 91 HA -0.03 0.08 1.00 -0.75 4.58 4.87 2vn1A1 CYS 91 HB2 -0.07 0.07 -0.04 -0.04 2.97 2.89 2vn1A1 CYS 91 HB3 -0.06 0.01 -0.25 -0.04 2.97 2.63 2vn1A1 LEU 92 H -0.03 0.75 0.42 -0.55 8.37 8.96 2vn1A1 LEU 92 HA 0.03 0.24 1.06 -0.75 4.35 4.92 2vn1A1 LEU 92 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2vn1A1 LEU 92 HB3 0.01 0.01 0.21 -0.04 1.64 1.83 2vn1A1 LEU 92 HG 0.03 -0.01 -0.37 -0.04 1.64 1.25 2vn1A1 LEU 92 HD13 0.04 0.03 -0.11 -0.04 0.93 0.84 2vn1A1 LEU 92 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2vn1A1 VAL 93 H 0.05 0.77 0.40 -0.55 8.24 8.90 2vn1A1 VAL 93 HA -0.01 0.35 1.26 -0.75 4.13 4.97 2vn1A1 VAL 93 HB -0.10 -0.00 -0.15 -0.04 2.12 1.83 2vn1A1 VAL 93 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 2vn1A1 VAL 93 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 2vn1A1 ARG 94 H 0.01 0.68 0.36 -0.55 8.46 8.96 2vn1A1 ARG 94 HA 0.07 0.22 0.98 -0.75 4.34 4.86 2vn1A1 ARG 94 HB2 0.03 0.02 0.05 -0.04 1.90 1.96 2vn1A1 ARG 94 HB3 0.02 -0.05 0.21 -0.04 1.80 1.93 2vn1A1 ARG 94 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.42 2vn1A1 ARG 94 HG3 0.05 0.01 -0.05 -0.04 1.67 1.63 2vn1A1 ARG 94 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 2vn1A1 ARG 94 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 2vn1A1 ILE 95 H 0.12 0.91 0.36 -0.55 8.25 9.09 2vn1A1 ILE 95 HA 0.07 0.34 1.12 -0.75 4.18 4.96 2vn1A1 ILE 95 HB 0.26 -0.04 0.10 -0.04 1.89 2.17 2vn1A1 ILE 95 HG12 0.07 0.04 -0.21 -0.04 1.49 1.35 2vn1A1 ILE 95 HG13 0.16 0.01 -0.52 -0.04 1.21 0.82 2vn1A1 ILE 95 HG23 0.18 -0.02 -0.28 -0.04 0.93 0.77 2vn1A1 ILE 95 HD13 0.26 -0.02 -0.25 -0.04 0.88 0.82 2vn1A1 GLU 96 H 0.12 0.68 0.32 -0.55 8.60 9.17 2vn1A1 GLU 96 HA 0.10 0.07 0.60 -0.75 4.29 4.30 2vn1A1 GLU 96 HB2 0.19 -0.08 0.16 -0.04 2.09 2.32 2vn1A1 GLU 96 HB3 0.10 -0.03 0.10 -0.04 1.99 2.11 2vn1A1 GLU 96 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2vn1A1 GLU 96 HG3 0.07 0.14 0.08 -0.04 2.34 2.60 2vn1A1 SER 97 H 0.07 0.21 0.04 -0.55 8.46 8.24 2vn1A1 SER 97 HA 0.07 0.08 0.40 -0.75 4.49 4.29 2vn1A1 SER 97 HB2 0.04 -0.04 0.02 -0.04 3.95 3.92 2vn1A1 SER 97 HB3 0.05 0.09 -0.05 -0.04 3.93 3.98 2vn1A1 MET 98 H 0.03 0.12 -0.27 -0.55 8.47 7.80 2vn1A1 MET 98 HA -0.10 0.05 0.38 -0.75 4.52 4.09 2vn1A1 MET 98 HB2 -0.09 0.03 0.07 -0.04 2.15 2.12 2vn1A1 MET 98 HB3 -0.07 -0.03 0.01 -0.04 2.03 1.89 2vn1A1 MET 98 HG2 -1.06 0.00 -0.31 -0.04 2.63 1.23 2vn1A1 MET 98 HG3 -0.33 0.02 0.03 -0.04 2.56 2.25 2vn1A1 MET 98 HE3 -0.11 0.01 0.00 -0.04 2.10 1.96 2vn1A1 TYR 99 H 0.19 0.51 -0.25 -0.55 8.29 8.19 2vn1A1 TYR 99 HA -0.01 0.19 0.87 -0.75 4.56 4.85 2vn1A1 TYR 99 HB2 0.02 0.11 0.01 -0.04 3.06 3.16 2vn1A1 TYR 99 HB3 0.01 -0.16 0.11 -0.04 2.98 2.90 2vn1A1 TYR 99 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 2vn1A1 TYR 99 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 2vn1A1 GLY 100 H 0.03 0.46 -0.43 -0.55 8.43 7.95 2vn1A1 GLY 100 HA2 -0.11 0.07 0.82 -0.51 4.01 4.28 2vn1A1 GLY 100 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 2vn1A1 TYR 101 H 0.11 0.17 0.11 -0.55 8.29 8.13 2vn1A1 TYR 101 HA -0.01 0.23 0.78 -0.75 4.56 4.80 2vn1A1 TYR 101 HB2 -0.02 0.04 -0.00 -0.04 3.06 3.03 2vn1A1 TYR 101 HB3 -0.03 0.14 -0.02 -0.04 2.98 3.04 2vn1A1 TYR 101 HD2 -0.02 0.05 -0.07 -0.04 7.15 7.07 2vn1A1 TYR 101 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 2vn1A1 GLY 102 H 0.02 0.44 -0.20 -0.55 8.43 8.15 2vn1A1 GLY 102 HA2 0.01 -0.01 0.11 -0.51 4.01 3.61 2vn1A1 GLY 102 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 2vn1A1 ASP 103 H 0.01 0.17 0.20 -0.55 8.40 8.23 2vn1A1 ASP 103 HA 0.01 -0.02 0.61 -0.75 4.63 4.48 2vn1A1 ASP 103 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 2vn1A1 ASP 103 HB3 0.00 0.08 0.07 -0.04 2.70 2.81 2vn1A1 GLU 104 H 0.02 0.04 0.00 -0.55 8.60 8.12 2vn1A1 GLU 104 HA -0.00 0.04 0.47 -0.75 4.29 4.05 2vn1A1 GLU 104 HB2 0.04 0.13 0.14 -0.04 2.09 2.36 2vn1A1 GLU 104 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2vn1A1 GLU 104 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2vn1A1 GLU 104 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2vn1A1 GLY 105 H 0.06 0.49 -0.10 -0.55 8.43 8.34 2vn1A1 GLY 105 HA2 0.00 -0.01 0.05 -0.51 4.01 3.54 2vn1A1 GLY 105 HA3 -0.05 0.15 0.38 -0.51 4.01 3.98 2vn1A1 CYS 106 H -0.25 0.71 0.20 -0.55 8.50 8.61 2vn1A1 CYS 106 HA -0.27 0.12 0.75 -0.75 4.58 4.42 2vn1A1 CYS 106 HB2 -1.72 0.01 -0.18 -0.04 2.97 1.04 2vn1A1 CYS 106 HB3 -0.83 -0.08 0.07 -0.04 2.97 2.08 2vn1A1 GLY 107 H -0.14 0.15 0.09 -0.55 8.43 7.98 2vn1A1 GLY 107 HA2 -0.09 0.08 0.33 -0.51 4.01 3.82 2vn1A1 GLY 107 HA3 -0.12 -0.03 0.41 -0.51 4.01 3.76 2vn1A1 GLU 108 H -0.08 0.11 0.20 -0.55 8.60 8.28 2vn1A1 GLU 108 HA -0.07 0.24 0.76 -0.75 4.29 4.46 2vn1A1 GLU 108 HB2 -0.05 -0.00 0.05 -0.04 2.09 2.05 2vn1A1 GLU 108 HB3 -0.04 0.03 0.14 -0.04 1.99 2.08 2vn1A1 GLU 108 HG2 -0.04 0.08 -0.12 -0.04 2.34 2.22 2vn1A1 GLU 108 HG3 -0.05 -0.11 -0.14 -0.04 2.34 2.00 2vn1A1 SER 109 H -0.14 0.09 0.06 -0.55 8.46 7.92 2vn1A1 SER 109 HA -0.10 0.15 0.66 -0.75 4.49 4.44 2vn1A1 SER 109 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.87 2vn1A1 SER 109 HB3 -0.22 0.01 0.08 -0.04 3.93 3.76 2vn1A1 ILE 110 H -0.25 0.51 -0.02 -0.55 8.25 7.94 2vn1A1 ILE 110 HA -0.24 0.23 0.98 -0.75 4.18 4.39 2vn1A1 ILE 110 HB -0.42 -0.08 0.16 -0.04 1.89 1.51 2vn1A1 ILE 110 HG12 -0.79 0.08 -0.18 -0.04 1.49 0.56 2vn1A1 ILE 110 HG13 -0.64 -0.08 -0.32 -0.04 1.21 0.14 2vn1A1 ILE 110 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 2vn1A1 ILE 110 HD13 -0.43 -0.02 -0.10 -0.04 0.88 0.29 2vn1A1 PRO 111 HA -0.06 0.10 0.36 -0.51 4.44 4.33 2vn1A1 PRO 111 HB2 -0.03 0.09 -0.07 -0.04 2.28 2.24 2vn1A1 PRO 111 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 2vn1A1 PRO 111 HG2 -0.04 0.00 0.02 -0.04 2.03 1.98 2vn1A1 PRO 111 HG3 -0.05 0.09 -0.05 -0.04 2.03 1.98 2vn1A1 PRO 111 HD2 -0.07 -0.00 0.14 -0.04 3.68 3.70 2vn1A1 PRO 111 HD3 -0.12 0.34 0.09 -0.04 3.65 3.92 2vn1A1 GLY 112 H -0.02 0.11 0.08 -0.55 8.43 8.05 2vn1A1 GLY 112 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2vn1A1 GLY 112 HA3 -0.00 0.22 0.25 -0.51 4.01 3.97 2vn1A1 ASN 113 H 0.02 0.57 0.16 -0.55 8.53 8.74 2vn1A1 ASN 113 HA 0.03 -0.13 0.25 -0.75 4.76 4.15 2vn1A1 ASN 113 HB2 0.01 0.21 -0.12 -0.04 2.88 2.94 2vn1A1 ASN 113 HB3 0.02 -0.05 0.17 -0.04 2.79 2.89 2vn1A1 ASN 113 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.94 2vn1A1 ASN 113 HD22 0.00 0.09 -0.18 -0.04 7.74 7.60 2vn1A1 SER 114 H 0.04 0.16 -0.19 -0.55 8.46 7.93 2vn1A1 SER 114 HA 0.03 0.16 0.83 -0.75 4.49 4.75 2vn1A1 SER 114 HB2 0.03 -0.03 -0.02 -0.04 3.95 3.89 2vn1A1 SER 114 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 2vn1A1 VAL 115 H 0.04 0.15 0.22 -0.55 8.24 8.10 2vn1A1 VAL 115 HA 0.08 0.11 0.86 -0.75 4.13 4.42 2vn1A1 VAL 115 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 2vn1A1 VAL 115 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 2vn1A1 VAL 115 HG23 0.05 0.00 0.00 -0.04 0.95 0.96 2vn1A1 LEU 116 H 0.12 0.90 0.36 -0.55 8.37 9.21 2vn1A1 LEU 116 HA 0.08 0.18 1.14 -0.75 4.35 5.00 2vn1A1 LEU 116 HB2 0.29 -0.03 0.07 -0.04 1.64 1.93 2vn1A1 LEU 116 HB3 0.10 0.03 0.01 -0.04 1.64 1.74 2vn1A1 LEU 116 HG 0.17 0.05 -0.23 -0.04 1.64 1.59 2vn1A1 LEU 116 HD13 0.40 -0.02 -0.07 -0.04 0.93 1.20 2vn1A1 LEU 116 HD23 0.11 0.03 -0.17 -0.04 0.89 0.81 2vn1A1 LEU 117 H -0.06 0.67 0.36 -0.55 8.37 8.79 2vn1A1 LEU 117 HA 0.07 0.32 1.09 -0.75 4.35 5.07 2vn1A1 LEU 117 HB2 -0.03 -0.02 0.03 -0.04 1.64 1.58 2vn1A1 LEU 117 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 2vn1A1 LEU 117 HG 0.03 -0.13 -0.34 -0.04 1.64 1.16 2vn1A1 LEU 117 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2vn1A1 LEU 117 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 2vn1A1 PHE 118 H 0.20 0.62 0.37 -0.55 8.34 8.98 2vn1A1 PHE 118 HA 0.10 0.40 1.25 -0.75 4.62 5.61 2vn1A1 PHE 118 HB2 0.04 -0.02 0.04 -0.04 3.15 3.17 2vn1A1 PHE 118 HB3 0.09 0.02 -0.13 -0.04 3.06 3.00 2vn1A1 PHE 118 HD2 0.32 0.02 -0.23 -0.04 7.28 7.36 2vn1A1 PHE 118 HE2 0.16 -0.02 -0.13 -0.04 7.38 7.35 2vn1A1 PHE 118 HZ 0.23 0.01 -0.10 -0.04 7.32 7.42 2vn1A1 GLU 119 H 0.25 0.51 0.41 -0.55 8.60 9.23 2vn1A1 GLU 119 HA 0.07 0.36 1.13 -0.75 4.29 5.10 2vn1A1 GLU 119 HB2 0.13 -0.10 0.25 -0.04 2.09 2.33 2vn1A1 GLU 119 HB3 0.10 0.04 0.06 -0.04 1.99 2.15 2vn1A1 GLU 119 HG2 0.05 0.06 0.01 -0.04 2.34 2.41 2vn1A1 GLU 119 HG3 0.06 -0.06 -0.14 -0.04 2.34 2.16 2vn1A1 ILE 120 H -0.00 0.61 0.31 -0.55 8.25 8.62 2vn1A1 ILE 120 HA 0.09 0.28 1.23 -0.75 4.18 5.03 2vn1A1 ILE 120 HB -0.22 -0.00 -0.03 -0.04 1.89 1.59 2vn1A1 ILE 120 HG12 -0.37 0.02 -0.21 -0.04 1.49 0.89 2vn1A1 ILE 120 HG13 -0.21 -0.07 -0.54 -0.04 1.21 0.35 2vn1A1 ILE 120 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.49 2vn1A1 ILE 120 HD13 -1.47 -0.01 -0.17 -0.04 0.88 -0.81 2vn1A1 GLU 121 H 0.12 0.51 0.34 -0.55 8.60 9.01 2vn1A1 GLU 121 HA 0.05 0.42 1.07 -0.75 4.29 5.08 2vn1A1 GLU 121 HB2 0.13 0.01 -0.03 -0.04 2.09 2.16 2vn1A1 GLU 121 HB3 0.19 -0.13 0.17 -0.04 1.99 2.17 2vn1A1 GLU 121 HG2 0.12 -0.08 -0.39 -0.04 2.34 1.96 2vn1A1 GLU 121 HG3 0.09 0.17 -0.18 -0.04 2.34 2.38 2vn1A1 LEU 122 H 0.03 0.61 0.16 -0.55 8.37 8.62 2vn1A1 LEU 122 HA 0.05 0.09 0.75 -0.75 4.35 4.48 2vn1A1 LEU 122 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 2vn1A1 LEU 122 HB3 0.02 0.03 0.20 -0.04 1.64 1.85 2vn1A1 LEU 122 HG 0.09 -0.11 -0.24 -0.04 1.64 1.35 2vn1A1 LEU 122 HD13 0.04 0.02 -0.05 -0.04 0.93 0.89 2vn1A1 LEU 122 HD23 -0.10 0.02 -0.37 -0.04 0.89 0.40 2vn1A1 LEU 123 H 0.06 0.46 0.47 -0.55 8.37 8.81 2vn1A1 LEU 123 HA 0.06 0.06 0.56 -0.75 4.35 4.27 2vn1A1 LEU 123 HB2 0.01 0.07 0.04 -0.04 1.64 1.73 2vn1A1 LEU 123 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 2vn1A1 LEU 123 HG 0.07 0.04 -0.01 -0.04 1.64 1.70 2vn1A1 LEU 123 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.62 2vn1A1 LEU 123 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 2vn1A1 SER 124 H 0.06 0.43 0.28 -0.55 8.46 8.69 2vn1A1 SER 124 HA 0.08 0.09 0.36 -0.75 4.49 4.27 2vn1A1 SER 124 HB2 -0.10 -0.01 0.18 -0.04 3.95 3.98 2vn1A1 SER 124 HB3 -0.02 0.23 -0.01 -0.04 3.93 4.09 2vn1A1 PHE 125 H -0.29 0.39 0.25 -0.55 8.34 8.14 2vn1A1 PHE 125 HA -0.11 0.21 0.66 -0.75 4.62 4.62 2vn1A1 PHE 125 HB2 -0.12 0.03 0.00 -0.04 3.15 3.03 2vn1A1 PHE 125 HB3 -0.11 0.01 -0.04 -0.04 3.06 2.88 2vn1A1 PHE 125 HD2 -0.06 -0.08 -0.33 -0.04 7.28 6.77 2vn1A1 PHE 125 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.11 2vn1A1 PHE 125 HZ -0.03 0.10 -0.49 -0.04 7.32 6.87 2vn1A1 ARG 126 H 0.04 0.54 0.32 -0.55 8.46 8.80 2vn1A1 ARG 126 HA -0.15 0.13 0.78 -0.75 4.34 4.34 2vn1A1 ARG 126 HB2 -0.07 0.07 0.09 -0.04 1.90 1.95 2vn1A1 ARG 126 HB3 -0.11 0.03 -0.17 -0.04 1.80 1.51 2vn1A1 ARG 126 HG2 -0.06 -0.03 0.02 -0.04 1.67 1.57 2vn1A1 ARG 126 HG3 -0.03 0.01 -0.21 -0.04 1.67 1.40 2vn1A1 ARG 126 HD2 -0.04 0.05 -0.06 -0.04 3.22 3.12 2vn1A1 ARG 126 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 2vn1A1 GLU 127 H -0.02 0.16 0.18 -0.55 8.60 8.38 2vn1A1 GLU 127 HA 0.04 0.03 0.68 -0.75 4.29 4.29 2vn1A1 GLU 127 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2vn1A1 GLU 127 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2vn1A1 GLU 127 HG2 0.02 0.28 -0.03 -0.04 2.34 2.57 2vn1A1 GLU 127 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 2vn1A1 LEU 128 H 0.03 0.09 0.12 -0.55 8.37 8.05 2vn1A1 LEU 128 HA 0.01 0.18 0.69 -0.75 4.35 4.47 2vn1A1 LEU 128 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 2vn1A1 LEU 128 HB3 0.03 -0.13 0.15 -0.04 1.64 1.66 2vn1A1 LEU 128 HG 0.07 0.04 0.08 -0.04 1.64 1.78 2vn1A1 LEU 128 HD13 0.15 -0.01 0.03 -0.04 0.93 1.06 2vn1A1 LEU 128 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2vn1A1 GLU 129 H 0.01 0.05 0.05 -0.55 8.60 8.16 2vn1A1 GLU 129 HA 0.00 0.04 0.19 -0.75 4.29 3.77 2vn1A1 GLU 129 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 2vn1A1 GLU 129 HB3 0.00 -0.01 0.00 -0.04 1.99 1.95 2vn1A1 GLU 129 HG2 0.01 -0.14 -0.63 -0.04 2.34 1.55 2vn1A1 GLU 129 HG3 0.01 0.15 -0.08 -0.04 2.34 2.37