============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 111.611 52.339 100.389 -99.200 -91.000 PHE 5 1.000 109.038 52.896 88.432 -99.200 -91.000 TYR 21 0.840 116.038 54.246 84.122 -99.200 -91.000 TYR 24 0.840 117.362 59.418 79.775 -99.200 -91.000 TYR 27 0.840 106.918 64.590 80.416 -99.200 -91.000 TRP 30 1.040 114.008 65.829 90.974 -99.200 -91.000 TRP6 30 1.020 112.850 66.881 92.732 -99.200 -91.000 PHE 45 1.000 103.477 61.796 78.229 -99.200 -91.000 HIS 47 0.900 105.724 55.356 86.567 -99.200 -91.000 TYR 51 0.840 102.730 55.982 89.756 -99.200 -91.000 TYR 64 0.840 103.311 47.475 93.454 -99.200 -91.000 TYR 66 0.840 107.443 43.130 92.579 -99.200 -91.000 PHE 68 1.000 111.798 41.051 90.449 -99.200 -91.000 HIS 79 0.900 92.616 46.961 96.628 -99.200 -91.000 PHE 96 1.000 112.223 53.256 83.001 -99.200 -91.000 TYR 103 0.840 120.080 55.608 80.164 -99.200 -91.000 TYR 107 0.840 118.087 62.707 75.343 -99.200 -91.000 HIS 108 0.900 122.311 60.290 83.321 -99.200 -91.000 TYR 110 0.840 117.341 67.352 77.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vipA1 ASN 1 HA 0.06 0.16 0.19 -0.75 4.76 4.42 1vipA1 ASN 1 HB2 0.05 0.04 0.13 -0.04 2.88 3.06 1vipA1 ASN 1 HB3 0.02 0.11 -0.33 -0.04 2.79 2.55 1vipA1 ASN 1 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.04 1vipA1 ASN 1 HD22 0.05 0.13 -0.10 -0.04 7.74 7.79 1vipA1 LEU 2 H 0.04 0.29 0.19 -0.55 8.37 8.34 1vipA1 LEU 2 HA 0.26 0.06 0.47 -0.75 4.35 4.38 1vipA1 LEU 2 HB2 -0.05 0.04 0.12 -0.04 1.64 1.70 1vipA1 LEU 2 HB3 0.06 -0.01 0.10 -0.04 1.64 1.74 1vipA1 LEU 2 HG 0.12 0.02 0.09 -0.04 1.64 1.83 1vipA1 LEU 2 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1vipA1 LEU 2 HD23 0.38 0.01 -0.05 -0.04 0.89 1.19 1vipA1 PHE 3 H 0.10 0.19 -0.23 -0.55 8.34 7.85 1vipA1 PHE 3 HA 0.06 0.08 0.48 -0.75 4.62 4.49 1vipA1 PHE 3 HB2 0.02 0.04 0.04 -0.04 3.15 3.20 1vipA1 PHE 3 HB3 0.03 0.03 -0.04 -0.04 3.06 3.04 1vipA1 PHE 3 HD2 0.02 0.01 0.02 -0.04 7.28 7.30 1vipA1 PHE 3 HE2 0.02 0.02 -0.00 -0.04 7.38 7.37 1vipA1 PHE 3 HZ 0.02 0.01 -0.01 -0.04 7.32 7.31 1vipA1 GLN 4 H 0.15 0.33 -0.27 -0.55 8.47 8.13 1vipA1 GLN 4 HA 0.18 0.04 0.48 -0.75 4.36 4.31 1vipA1 GLN 4 HB2 -0.12 0.37 0.13 -0.04 2.15 2.49 1vipA1 GLN 4 HB3 -0.08 -0.06 -0.02 -0.04 2.02 1.83 1vipA1 GLN 4 HG2 0.05 -0.03 -0.02 -0.04 2.40 2.36 1vipA1 GLN 4 HG3 0.00 -0.12 -0.01 -0.04 2.39 2.23 1vipA1 GLN 4 HE21 -0.32 0.26 0.12 -0.04 6.97 7.00 1vipA1 GLN 4 HE22 -0.03 -0.06 0.02 -0.04 7.69 7.57 1vipA1 PHE 5 H 0.29 0.44 0.00 -0.55 8.34 8.52 1vipA1 PHE 5 HA 0.06 0.05 0.43 -0.75 4.62 4.40 1vipA1 PHE 5 HB2 0.15 0.09 0.05 -0.04 3.15 3.41 1vipA1 PHE 5 HB3 0.07 0.03 0.09 -0.04 3.06 3.21 1vipA1 PHE 5 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.23 1vipA1 PHE 5 HE2 -0.33 0.01 -0.06 -0.04 7.38 6.96 1vipA1 PHE 5 HZ -0.45 0.01 -0.11 -0.04 7.32 6.73 1vipA1 ALA 6 H 0.13 0.54 -0.30 -0.55 8.40 8.23 1vipA1 ALA 6 HA -0.11 -0.01 0.43 -0.75 4.34 3.89 1vipA1 ALA 6 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 1vipA1 GLU 7 H 0.18 0.43 -0.21 -0.55 8.60 8.45 1vipA1 GLU 7 HA 0.18 -0.00 0.44 -0.75 4.29 4.16 1vipA1 GLU 7 HB2 0.26 0.13 0.22 -0.04 2.09 2.66 1vipA1 GLU 7 HB3 0.43 -0.03 -0.07 -0.04 1.99 2.27 1vipA1 GLU 7 HG2 0.20 -0.05 0.04 -0.04 2.34 2.49 1vipA1 GLU 7 HG3 0.17 0.05 0.07 -0.04 2.34 2.59 1vipA1 MET 8 H 0.20 0.54 -0.20 -0.55 8.47 8.47 1vipA1 MET 8 HA 0.47 0.01 0.46 -0.75 4.52 4.71 1vipA1 MET 8 HB2 0.21 0.17 0.10 -0.04 2.15 2.59 1vipA1 MET 8 HB3 0.17 -0.05 -0.05 -0.04 2.03 2.06 1vipA1 MET 8 HG2 0.01 -0.07 -0.06 -0.04 2.63 2.46 1vipA1 MET 8 HG3 -0.13 0.16 -0.01 -0.04 2.56 2.54 1vipA1 MET 8 HE3 -0.57 0.00 -0.14 -0.04 2.10 1.36 1vipA1 ILE 9 H 0.02 0.40 -0.23 -0.55 8.25 7.89 1vipA1 ILE 9 HA 0.03 0.03 0.46 -0.75 4.18 3.95 1vipA1 ILE 9 HB -0.11 0.08 0.16 -0.04 1.89 1.99 1vipA1 ILE 9 HG12 -0.12 -0.04 -0.03 -0.04 1.49 1.26 1vipA1 ILE 9 HG13 -0.31 0.18 0.03 -0.04 1.21 1.08 1vipA1 ILE 9 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.65 1vipA1 ILE 9 HD13 -0.91 -0.04 -0.12 -0.04 0.88 -0.23 1vipA1 VAL 10 H 0.04 0.49 -0.03 -0.55 8.24 8.19 1vipA1 VAL 10 HA 0.01 0.15 0.43 -0.75 4.13 3.97 1vipA1 VAL 10 HB 0.04 0.05 0.10 -0.04 2.12 2.27 1vipA1 VAL 10 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1vipA1 VAL 10 HG23 0.03 0.07 0.08 -0.04 0.95 1.10 1vipA1 LYS 11 H 0.02 0.40 -0.20 -0.55 8.42 8.08 1vipA1 LYS 11 HA -0.13 0.05 0.41 -0.75 4.32 3.89 1vipA1 LYS 11 HB2 -0.32 0.01 0.10 -0.04 1.87 1.61 1vipA1 LYS 11 HB3 -0.28 0.07 0.09 -0.04 1.79 1.63 1vipA1 LYS 11 HG2 -2.00 -0.06 -0.04 -0.04 1.46 -0.68 1vipA1 LYS 11 HG3 -0.50 0.02 -0.14 -0.04 1.46 0.79 1vipA1 LYS 11 HD2 -0.25 0.03 0.04 -0.04 1.69 1.48 1vipA1 LYS 11 HD3 -0.35 -0.01 0.01 -0.04 1.68 1.29 1vipA1 LYS 11 HE2 -0.40 -0.02 -0.00 -0.04 2.99 2.53 1vipA1 LYS 11 HE3 -0.46 -0.04 -0.02 -0.04 2.99 2.42 1vipA1 MET 12 H 0.02 0.41 -0.21 -0.55 8.47 8.14 1vipA1 MET 12 HA -0.01 0.07 0.43 -0.75 4.52 4.25 1vipA1 MET 12 HB2 0.06 0.04 0.06 -0.04 2.15 2.26 1vipA1 MET 12 HB3 0.04 -0.05 -0.02 -0.04 2.03 1.96 1vipA1 MET 12 HG2 0.11 0.23 0.01 -0.04 2.63 2.95 1vipA1 MET 12 HG3 0.07 -0.10 -0.25 -0.04 2.56 2.24 1vipA1 MET 12 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 1vipA1 THR 13 H 0.02 0.50 -0.03 -0.55 8.28 8.22 1vipA1 THR 13 HA 0.02 0.25 1.00 -0.75 4.39 4.91 1vipA1 THR 13 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 1vipA1 THR 13 HG23 0.10 -0.01 -0.19 -0.04 1.22 1.08 1vipA1 GLY 14 H -0.01 0.44 0.03 -0.55 8.43 8.35 1vipA1 GLY 14 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1vipA1 GLY 14 HA3 -0.02 0.07 0.52 -0.51 4.01 4.07 1vipA1 LYS 16 H -0.00 0.04 -0.45 -0.55 8.42 7.45 1vipA1 LYS 16 HA -0.05 0.11 0.66 -0.75 4.32 4.29 1vipA1 LYS 16 HB2 0.01 -0.01 -0.13 -0.04 1.87 1.70 1vipA1 LYS 16 HB3 -0.13 -0.03 -0.16 -0.04 1.79 1.43 1vipA1 LYS 16 HG2 -0.18 -0.02 -0.08 -0.04 1.46 1.14 1vipA1 LYS 16 HG3 -0.13 0.15 -0.23 -0.04 1.46 1.22 1vipA1 LYS 16 HD2 -0.30 0.05 -0.09 -0.04 1.69 1.31 1vipA1 LYS 16 HD3 -0.59 -0.07 -0.13 -0.04 1.68 0.85 1vipA1 LYS 16 HE2 -1.30 -0.02 -0.06 -0.04 2.99 1.58 1vipA1 LYS 16 HE3 -0.64 -0.03 -0.07 -0.04 2.99 2.20 1vipA1 ASN 17 H -0.04 0.16 0.10 -0.55 8.53 8.20 1vipA1 ASN 17 HA 0.01 0.21 0.69 -0.75 4.76 4.91 1vipA1 ASN 17 HB2 -0.00 0.13 0.10 -0.04 2.88 3.06 1vipA1 ASN 17 HB3 -0.02 -0.04 0.17 -0.04 2.79 2.86 1vipA1 ASN 17 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1vipA1 ASN 17 HD22 0.02 0.13 0.09 -0.04 7.74 7.94 1vipA1 PRO 18 HA 0.11 0.02 0.35 -0.51 4.44 4.41 1vipA1 PRO 18 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.21 1vipA1 PRO 18 HB3 -0.07 0.08 0.04 -0.04 2.02 2.03 1vipA1 PRO 18 HG2 0.01 -0.01 0.07 -0.04 2.03 2.07 1vipA1 PRO 18 HG3 -0.01 0.08 0.11 -0.04 2.03 2.16 1vipA1 PRO 18 HD2 0.02 0.09 0.27 -0.04 3.68 4.02 1vipA1 PRO 18 HD3 0.02 0.30 0.11 -0.04 3.65 4.04 1vipA1 LEU 19 H 0.01 0.12 -0.26 -0.55 8.37 7.70 1vipA1 LEU 19 HA 0.04 0.13 0.45 -0.75 4.35 4.21 1vipA1 LEU 19 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 1vipA1 LEU 19 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1vipA1 LEU 19 HG 0.03 0.04 -0.17 -0.04 1.64 1.50 1vipA1 LEU 19 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 1vipA1 LEU 19 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1vipA1 SER 20 H -0.02 0.07 -0.15 -0.55 8.46 7.82 1vipA1 SER 20 HA -0.07 0.13 0.47 -0.75 4.49 4.27 1vipA1 SER 20 HB2 -0.04 0.04 0.06 -0.04 3.95 3.96 1vipA1 SER 20 HB3 -0.05 0.05 0.04 -0.04 3.93 3.93 1vipA1 SER 21 H -0.08 0.17 -0.26 -0.55 8.46 7.75 1vipA1 SER 21 HA 0.12 0.25 0.82 -0.75 4.49 4.92 1vipA1 SER 21 HB2 -0.49 0.00 -0.14 -0.04 3.95 3.28 1vipA1 SER 21 HB3 -0.67 0.00 -0.10 -0.04 3.93 3.12 1vipA1 TYR 22 H -0.02 0.34 -0.01 -0.55 8.29 8.04 1vipA1 TYR 22 HA -0.03 0.21 0.83 -0.75 4.56 4.82 1vipA1 TYR 22 HB2 -0.22 0.01 0.01 -0.04 3.06 2.83 1vipA1 TYR 22 HB3 -0.25 -0.02 0.06 -0.04 2.98 2.72 1vipA1 TYR 22 HD2 -0.46 -0.03 -0.16 -0.04 7.15 6.46 1vipA1 TYR 22 HE2 -0.47 -0.02 -0.15 -0.04 6.85 6.16 1vipA1 SER 23 H 0.07 0.18 -0.16 -0.55 8.46 8.01 1vipA1 SER 23 HA 0.09 0.09 0.71 -0.75 4.49 4.63 1vipA1 SER 23 HB2 0.12 0.20 0.05 -0.04 3.95 4.28 1vipA1 SER 23 HB3 0.19 -0.05 0.07 -0.04 3.93 4.11 1vipA1 ASP 24 H 0.16 0.13 -0.34 -0.55 8.40 7.80 1vipA1 ASP 24 HA 0.25 0.27 0.33 -0.75 4.63 4.73 1vipA1 ASP 24 HB2 0.21 0.04 -0.01 -0.04 2.71 2.91 1vipA1 ASP 24 HB3 0.12 -0.09 0.20 -0.04 2.70 2.88 1vipA1 TYR 25 H 0.26 0.52 -0.08 -0.55 8.29 8.44 1vipA1 TYR 25 HA 0.12 0.33 0.62 -0.75 4.56 4.88 1vipA1 TYR 25 HB2 0.11 0.21 -0.26 -0.04 3.06 3.07 1vipA1 TYR 25 HB3 0.08 -0.11 -0.03 -0.04 2.98 2.89 1vipA1 TYR 25 HD2 -0.14 0.01 -0.24 -0.04 7.15 6.75 1vipA1 TYR 25 HE2 -0.83 -0.12 -0.11 -0.04 6.85 5.75 1vipA1 GLY 26 H -0.31 0.55 0.23 -0.55 8.43 8.35 1vipA1 GLY 26 HA2 -0.51 0.09 0.36 -0.51 4.01 3.44 1vipA1 GLY 26 HA3 -0.15 -0.18 0.49 -0.51 4.01 3.66 1vipA1 CYS 27 H 0.02 -0.04 0.18 -0.55 8.50 8.11 1vipA1 CYS 27 HA 0.01 0.28 0.65 -0.75 4.58 4.77 1vipA1 CYS 27 HB2 -0.04 -0.10 -0.09 -0.04 2.97 2.69 1vipA1 CYS 27 HB3 -0.30 0.45 0.16 -0.04 2.97 3.24 1vipA1 TYR 28 H 0.20 -0.04 -0.02 -0.55 8.29 7.88 1vipA1 TYR 28 HA 0.13 0.14 0.91 -0.75 4.56 4.98 1vipA1 TYR 28 HB2 0.17 -0.01 -0.05 -0.04 3.06 3.13 1vipA1 TYR 28 HB3 0.19 0.02 -0.19 -0.04 2.98 2.96 1vipA1 TYR 28 HD2 0.11 -0.06 -0.17 -0.04 7.15 6.99 1vipA1 TYR 28 HE2 0.03 0.04 -0.40 -0.04 6.85 6.48 1vipA1 CYS 29 H 0.26 0.19 0.03 -0.55 8.50 8.43 1vipA1 CYS 29 HA 0.21 0.04 0.62 -0.75 4.58 4.71 1vipA1 CYS 29 HB2 0.29 0.04 0.12 -0.04 2.97 3.37 1vipA1 CYS 29 HB3 0.21 0.23 -0.03 -0.04 2.97 3.34 1vipA1 GLY 30 H 0.11 0.12 0.15 -0.55 8.43 8.26 1vipA1 GLY 30 HA2 -0.09 -0.06 0.35 -0.51 4.01 3.70 1vipA1 GLY 30 HA3 0.05 0.34 0.48 -0.51 4.01 4.37 1vipA1 TRP 31 H 0.30 0.39 0.18 -0.55 7.97 8.29 1vipA1 TRP 31 HA 0.06 0.06 0.40 -0.75 4.62 4.38 1vipA1 TRP 31 HB2 0.04 0.01 0.23 -0.04 3.23 3.48 1vipA1 TRP 31 HB3 0.03 -0.00 0.14 -0.04 3.23 3.36 1vipA1 TRP 31 HD1 0.04 0.22 0.15 -0.04 7.22 7.59 1vipA1 TRP 31 HE1 0.03 -0.04 0.01 -0.04 10.20 10.15 1vipA1 TRP 31 HE3 0.03 0.05 -0.01 -0.04 7.59 7.62 1vipA1 TRP 31 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 1vipA1 TRP 31 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.09 1vipA1 TRP 31 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.13 1vipA1 GLY 32 H 0.09 0.36 -0.03 -0.55 8.43 8.30 1vipA1 GLY 32 HA2 0.05 0.15 0.75 -0.51 4.01 4.45 1vipA1 GLY 32 HA3 -0.02 0.11 0.08 -0.51 4.01 3.67 1vipA1 GLY 33 H -0.43 0.47 0.33 -0.55 8.43 8.26 1vipA1 GLY 33 HA2 0.25 -0.05 0.31 -0.51 4.01 4.02 1vipA1 GLY 33 HA3 0.09 0.17 0.90 -0.51 4.01 4.66 1vipA1 LYS 34 H -0.44 0.31 0.18 -0.55 8.42 7.92 1vipA1 LYS 34 HA 0.03 0.09 0.63 -0.75 4.32 4.32 1vipA1 LYS 34 HB2 0.00 0.06 -0.20 -0.04 1.87 1.70 1vipA1 LYS 34 HB3 -0.05 -0.01 -0.07 -0.04 1.79 1.62 1vipA1 LYS 34 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.37 1vipA1 LYS 34 HG3 -0.01 0.08 -0.20 -0.04 1.46 1.28 1vipA1 LYS 34 HD2 0.04 -0.01 0.16 -0.04 1.69 1.83 1vipA1 LYS 34 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1vipA1 LYS 34 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1vipA1 LYS 34 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89 1vipA1 GLY 35 H 0.04 0.33 0.03 -0.55 8.43 8.28 1vipA1 GLY 35 HA2 0.02 0.08 -0.34 -0.51 4.01 3.25 1vipA1 GLY 35 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1vipA1 LYS 36 H 0.04 0.19 0.09 -0.55 8.42 8.19 1vipA1 LYS 36 HA -0.03 0.16 0.68 -0.75 4.32 4.37 1vipA1 LYS 36 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1vipA1 LYS 36 HB3 -0.03 0.05 -0.04 -0.04 1.79 1.72 1vipA1 LYS 36 HG2 -0.04 0.04 -0.16 -0.04 1.46 1.25 1vipA1 LYS 36 HG3 0.00 -0.00 -0.31 -0.04 1.46 1.11 1vipA1 LYS 36 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1vipA1 LYS 36 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1vipA1 LYS 36 HE2 -0.02 0.08 0.07 -0.04 2.99 3.08 1vipA1 LYS 36 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 1vipA1 PRO 37 HA 0.07 -0.15 0.46 -0.51 4.44 4.31 1vipA1 PRO 37 HB2 -0.08 0.06 0.04 -0.04 2.28 2.26 1vipA1 PRO 37 HB3 -0.00 -0.06 -0.22 -0.04 2.02 1.69 1vipA1 PRO 37 HG2 -0.51 0.05 -0.01 -0.04 2.03 1.51 1vipA1 PRO 37 HG3 -0.34 0.04 -0.10 -0.04 2.03 1.59 1vipA1 PRO 37 HD2 -0.25 0.12 0.13 -0.04 3.68 3.64 1vipA1 PRO 37 HD3 -0.36 0.21 0.07 -0.04 3.65 3.53 1vipA1 GLN 38 H -0.09 -0.03 0.24 -0.55 8.47 8.04 1vipA1 GLN 38 HA -0.08 0.18 0.41 -0.75 4.36 4.11 1vipA1 GLN 38 HB2 -0.66 -0.17 0.17 -0.04 2.15 1.45 1vipA1 GLN 38 HB3 -0.63 0.05 0.06 -0.04 2.02 1.47 1vipA1 GLN 38 HG2 -0.08 -0.02 0.19 -0.04 2.40 2.45 1vipA1 GLN 38 HG3 -0.31 -0.01 0.06 -0.04 2.39 2.09 1vipA1 GLN 38 HE21 0.09 0.01 0.04 -0.04 6.97 7.07 1vipA1 GLN 38 HE22 0.06 0.34 0.11 -0.04 7.69 8.16 1vipA1 ASP 39 H -0.17 -0.01 -0.04 -0.55 8.40 7.63 1vipA1 ASP 39 HA -0.05 0.27 0.44 -0.75 4.63 4.54 1vipA1 ASP 39 HB2 -0.01 -0.02 0.22 -0.04 2.71 2.85 1vipA1 ASP 39 HB3 -0.17 0.22 -0.10 -0.04 2.70 2.61 1vipA1 ALA 40 H 0.02 0.25 0.13 -0.55 8.40 8.25 1vipA1 ALA 40 HA 0.04 0.12 0.32 -0.75 4.34 4.06 1vipA1 ALA 40 HB3 0.05 0.05 0.09 -0.04 1.41 1.57 1vipA1 THR 41 H 0.07 0.13 -0.09 -0.55 8.28 7.84 1vipA1 THR 41 HA 0.23 0.17 0.38 -0.75 4.39 4.42 1vipA1 THR 41 HB -0.09 -0.09 0.03 -0.04 4.32 4.13 1vipA1 THR 41 HG23 -0.26 0.03 -0.16 -0.04 1.22 0.78 1vipA1 ASP 42 H 0.10 0.05 -0.27 -0.55 8.40 7.73 1vipA1 ASP 42 HA 0.22 0.10 0.32 -0.75 4.63 4.51 1vipA1 ASP 42 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 1vipA1 ASP 42 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1vipA1 ARG 43 H 0.08 0.35 -0.41 -0.55 8.46 7.92 1vipA1 ARG 43 HA 0.12 -0.01 0.47 -0.75 4.34 4.16 1vipA1 ARG 43 HB2 0.03 0.08 0.03 -0.04 1.90 2.01 1vipA1 ARG 43 HB3 0.06 0.23 0.15 -0.04 1.80 2.20 1vipA1 ARG 43 HG2 0.05 0.03 -0.06 -0.04 1.67 1.64 1vipA1 ARG 43 HG3 0.11 -0.09 0.03 -0.04 1.67 1.68 1vipA1 ARG 43 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 1vipA1 ARG 43 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1vipA1 CYS 44 H 0.12 0.48 -0.12 -0.55 8.50 8.44 1vipA1 CYS 44 HA -0.02 0.01 0.36 -0.75 4.58 4.17 1vipA1 CYS 44 HB2 0.25 0.15 0.11 -0.04 2.97 3.43 1vipA1 CYS 44 HB3 -0.37 0.01 0.05 -0.04 2.97 2.61 1vipA1 CYS 45 H 0.23 0.32 -0.36 -0.55 8.50 8.15 1vipA1 CYS 45 HA 0.16 0.05 0.35 -0.75 4.58 4.39 1vipA1 CYS 45 HB2 0.28 0.09 -0.00 -0.04 2.97 3.29 1vipA1 CYS 45 HB3 0.26 0.09 -0.32 -0.04 2.97 2.96 1vipA1 PHE 46 H 0.20 0.41 -0.16 -0.55 8.34 8.23 1vipA1 PHE 46 HA -0.28 0.05 0.38 -0.75 4.62 4.02 1vipA1 PHE 46 HB2 -0.43 0.00 0.05 -0.04 3.15 2.73 1vipA1 PHE 46 HB3 -0.16 0.09 0.19 -0.04 3.06 3.14 1vipA1 PHE 46 HD2 -0.77 0.01 -0.08 -0.04 7.28 6.40 1vipA1 PHE 46 HE2 -0.17 0.06 -0.15 -0.04 7.38 7.08 1vipA1 PHE 46 HZ -0.09 -0.03 -0.68 -0.04 7.32 6.47 1vipA1 VAL 47 H 0.00 0.68 -0.02 -0.55 8.24 8.35 1vipA1 VAL 47 HA -0.32 -0.03 0.42 -0.75 4.13 3.45 1vipA1 VAL 47 HB -0.07 0.14 0.12 -0.04 2.12 2.27 1vipA1 VAL 47 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.77 1vipA1 VAL 47 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1vipA1 HIS 48 H -0.03 0.42 -0.43 -0.55 8.41 7.82 1vipA1 HIS 48 HA -0.26 -0.02 0.36 -0.75 4.63 3.96 1vipA1 HIS 48 HB2 -0.25 0.04 0.11 -0.04 3.26 3.12 1vipA1 HIS 48 HB3 -0.16 0.18 0.18 -0.04 3.20 3.37 1vipA1 HIS 48 HD2 -0.59 0.12 -0.24 -0.04 6.97 6.22 1vipA1 HIS 48 HE1 -0.87 -0.03 -0.08 -0.04 7.75 6.73 1vipA1 ASP 49 H -0.15 0.49 -0.11 -0.55 8.40 8.08 1vipA1 ASP 49 HA -0.25 0.01 0.55 -0.75 4.63 4.19 1vipA1 ASP 49 HB2 -0.17 0.10 0.18 -0.04 2.71 2.77 1vipA1 ASP 49 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.59 1vipA1 CYS 50 H -0.41 0.58 -0.08 -0.55 8.50 8.04 1vipA1 CYS 50 HA -0.21 0.01 0.45 -0.75 4.58 4.08 1vipA1 CYS 50 HB2 -0.34 0.16 0.17 -0.04 2.97 2.92 1vipA1 CYS 50 HB3 -0.24 -0.06 0.03 -0.04 2.97 2.65 1vipA1 CYS 51 H -0.23 0.60 -0.13 -0.55 8.50 8.20 1vipA1 CYS 51 HA -0.12 -0.01 0.39 -0.75 4.58 4.09 1vipA1 CYS 51 HB2 -0.18 0.17 0.15 -0.04 2.97 3.07 1vipA1 CYS 51 HB3 -0.25 0.13 0.15 -0.04 2.97 2.97 1vipA1 TYR 52 H -0.12 0.48 -0.23 -0.55 8.29 7.87 1vipA1 TYR 52 HA -0.19 -0.01 0.35 -0.75 4.56 3.95 1vipA1 TYR 52 HB2 -0.23 0.18 0.19 -0.04 3.06 3.16 1vipA1 TYR 52 HB3 -0.14 -0.05 -0.04 -0.04 2.98 2.71 1vipA1 TYR 52 HD2 -0.24 -0.03 -0.04 -0.04 7.15 6.80 1vipA1 TYR 52 HE2 -0.14 -0.02 -0.06 -0.04 6.85 6.59 1vipA1 GLU 53 H -0.04 0.44 -0.22 -0.55 8.60 8.24 1vipA1 GLU 53 HA -0.02 0.02 0.42 -0.75 4.29 3.95 1vipA1 GLU 53 HB2 -0.06 0.11 0.17 -0.04 2.09 2.27 1vipA1 GLU 53 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.93 1vipA1 GLU 53 HG2 -0.01 0.16 0.07 -0.04 2.34 2.52 1vipA1 GLU 53 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1vipA1 LYS 54 H -0.06 0.43 -0.29 -0.55 8.42 7.94 1vipA1 LYS 54 HA -0.05 0.02 0.54 -0.75 4.32 4.08 1vipA1 LYS 54 HB2 -0.07 0.07 0.12 -0.04 1.87 1.95 1vipA1 LYS 54 HB3 -0.07 0.20 0.13 -0.04 1.79 2.01 1vipA1 LYS 54 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.32 1vipA1 LYS 54 HG3 -0.05 -0.04 0.08 -0.04 1.46 1.41 1vipA1 LYS 54 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.57 1vipA1 LYS 54 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 1vipA1 LYS 54 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1vipA1 LYS 54 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1vipA1 VAL 55 H -0.08 0.41 -0.40 -0.55 8.24 7.63 1vipA1 VAL 55 HA -0.07 0.13 0.90 -0.75 4.13 4.34 1vipA1 VAL 55 HB -0.11 -0.12 0.17 -0.04 2.12 2.02 1vipA1 VAL 55 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.68 1vipA1 VAL 55 HG23 -0.16 0.07 0.02 -0.04 0.95 0.84 1vipA1 LYS 56 H -0.06 0.34 -0.38 -0.55 8.42 7.77 1vipA1 LYS 56 HA -0.07 0.08 0.44 -0.75 4.32 4.02 1vipA1 LYS 56 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.77 1vipA1 LYS 56 HB3 -0.03 0.07 0.17 -0.04 1.79 1.95 1vipA1 LYS 56 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1vipA1 LYS 56 HG3 -0.04 0.31 0.08 -0.04 1.46 1.77 1vipA1 LYS 56 HD2 -0.04 -0.36 0.01 -0.04 1.69 1.25 1vipA1 LYS 56 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1vipA1 LYS 56 HE2 -0.04 0.17 0.03 -0.04 2.99 3.12 1vipA1 LYS 56 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 1vipA1 SER 59 H -0.05 0.11 -0.34 -0.55 8.46 7.63 1vipA1 SER 59 HA -0.03 0.15 0.57 -0.75 4.49 4.43 1vipA1 SER 59 HB2 -0.02 0.00 0.09 -0.04 3.95 3.99 1vipA1 SER 59 HB3 -0.03 0.02 0.04 -0.04 3.93 3.93 1vipA1 CYS 61 H -0.07 0.46 -0.18 -0.55 8.50 8.16 1vipA1 CYS 61 HA -0.00 0.16 0.77 -0.75 4.58 4.75 1vipA1 CYS 61 HB2 -0.07 0.08 -0.08 -0.04 2.97 2.85 1vipA1 CYS 61 HB3 0.00 -0.09 -0.01 -0.04 2.97 2.84 1vipA1 LYS 67 H -0.06 0.20 -0.24 -0.55 8.42 7.77 1vipA1 LYS 67 HA -0.07 0.09 0.33 -0.75 4.32 3.91 1vipA1 LYS 67 HB2 -0.02 0.18 0.10 -0.04 1.87 2.09 1vipA1 LYS 67 HB3 -0.03 -0.13 0.15 -0.04 1.79 1.74 1vipA1 LYS 67 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1vipA1 LYS 67 HG3 -0.02 0.05 -0.20 -0.04 1.46 1.24 1vipA1 LYS 67 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1vipA1 LYS 67 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1vipA1 LYS 67 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1vipA1 LYS 67 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1vipA1 PRO 68 HA -0.22 0.10 0.23 -0.51 4.44 4.04 1vipA1 PRO 68 HB2 -1.01 -0.02 0.07 -0.04 2.28 1.28 1vipA1 PRO 68 HB3 -1.18 0.04 0.07 -0.04 2.02 0.90 1vipA1 PRO 68 HG2 -0.44 0.13 0.04 -0.04 2.03 1.72 1vipA1 PRO 68 HG3 -0.34 0.14 0.06 -0.04 2.03 1.85 1vipA1 PRO 68 HD2 -0.19 0.07 0.14 -0.04 3.68 3.66 1vipA1 PRO 68 HD3 -0.15 0.09 0.19 -0.04 3.65 3.75 1vipA1 LYS 69 H -0.13 0.11 -0.09 -0.55 8.42 7.75 1vipA1 LYS 69 HA 0.06 0.04 0.52 -0.75 4.32 4.18 1vipA1 LYS 69 HB2 0.08 0.03 0.08 -0.04 1.87 2.02 1vipA1 LYS 69 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 1vipA1 LYS 69 HG2 0.00 0.04 -0.21 -0.04 1.46 1.25 1vipA1 LYS 69 HG3 0.01 -0.13 0.07 -0.04 1.46 1.37 1vipA1 LYS 69 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1vipA1 LYS 69 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1vipA1 LYS 69 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 1vipA1 LYS 69 HE3 -0.05 -0.07 0.00 -0.04 2.99 2.83 1vipA1 LEU 70 H -0.03 0.16 -0.23 -0.55 8.37 7.73 1vipA1 LEU 70 HA 0.01 0.11 0.78 -0.75 4.35 4.50 1vipA1 LEU 70 HB2 -0.01 0.08 0.07 -0.04 1.64 1.75 1vipA1 LEU 70 HB3 0.01 -0.02 0.12 -0.04 1.64 1.70 1vipA1 LEU 70 HG -0.01 -0.11 -0.05 -0.04 1.64 1.43 1vipA1 LEU 70 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1vipA1 LEU 70 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1vipA1 SER 71 H -0.01 0.32 -0.14 -0.55 8.46 8.08 1vipA1 SER 71 HA 0.01 -0.05 0.43 -0.75 4.49 4.14 1vipA1 SER 71 HB2 0.01 0.32 0.05 -0.04 3.95 4.29 1vipA1 SER 71 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1vipA1 LEU 72 H 0.00 0.12 0.23 -0.55 8.37 8.17 1vipA1 LEU 72 HA -0.14 0.14 0.74 -0.75 4.35 4.33 1vipA1 LEU 72 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 1vipA1 LEU 72 HB3 -0.02 -0.05 0.24 -0.04 1.64 1.77 1vipA1 LEU 72 HG -0.04 0.03 -0.13 -0.04 1.64 1.45 1vipA1 LEU 72 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.86 1vipA1 LEU 72 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1vipA1 TYR 73 H -0.55 0.22 0.14 -0.55 8.29 7.55 1vipA1 TYR 73 HA 0.03 0.17 0.95 -0.75 4.56 4.96 1vipA1 TYR 73 HB2 0.04 -0.16 0.09 -0.04 3.06 2.99 1vipA1 TYR 73 HB3 0.02 0.02 -0.03 -0.04 2.98 2.95 1vipA1 TYR 73 HD2 0.05 0.01 -0.29 -0.04 7.15 6.89 1vipA1 TYR 73 HE2 -0.18 0.04 -0.13 -0.04 6.85 6.54 1vipA1 SER 74 H 0.27 0.11 0.10 -0.55 8.46 8.41 1vipA1 SER 74 HA 0.14 0.21 0.92 -0.75 4.49 5.00 1vipA1 SER 74 HB2 0.06 0.07 -0.11 -0.04 3.95 3.93 1vipA1 SER 74 HB3 0.09 -0.10 0.00 -0.04 3.93 3.88 1vipA1 TYR 75 H 0.04 0.37 0.25 -0.55 8.29 8.39 1vipA1 TYR 75 HA -0.01 0.11 0.76 -0.75 4.56 4.67 1vipA1 TYR 75 HB2 -0.03 0.06 -0.01 -0.04 3.06 3.03 1vipA1 TYR 75 HB3 0.11 -0.03 -0.30 -0.04 2.98 2.72 1vipA1 TYR 75 HD2 -0.09 0.02 -0.19 -0.04 7.15 6.84 1vipA1 TYR 75 HE2 -0.64 0.00 -0.13 -0.04 6.85 6.04 1vipA1 SER 76 H 0.03 0.50 0.34 -0.55 8.46 8.79 1vipA1 SER 76 HA -0.47 0.14 0.72 -0.75 4.49 4.13 1vipA1 SER 76 HB2 -0.07 0.05 0.06 -0.04 3.95 3.96 1vipA1 SER 76 HB3 -0.11 0.04 -0.10 -0.04 3.93 3.72 1vipA1 PHE 77 H -0.06 0.18 0.17 -0.55 8.34 8.07 1vipA1 PHE 77 HA 0.11 0.28 1.07 -0.75 4.62 5.32 1vipA1 PHE 77 HB2 0.03 -0.04 0.17 -0.04 3.15 3.27 1vipA1 PHE 77 HB3 0.05 0.00 0.04 -0.04 3.06 3.12 1vipA1 PHE 77 HD2 0.08 0.06 -0.01 -0.04 7.28 7.37 1vipA1 PHE 77 HE2 0.14 0.00 -0.07 -0.04 7.38 7.42 1vipA1 PHE 77 HZ 0.24 0.07 -0.28 -0.04 7.32 7.31 1vipA1 GLN 78 H 0.18 0.52 -0.01 -0.55 8.47 8.61 1vipA1 GLN 78 HA 0.09 0.11 0.84 -0.75 4.36 4.64 1vipA1 GLN 78 HB2 0.06 0.00 -0.12 -0.04 2.15 2.06 1vipA1 GLN 78 HB3 0.05 0.03 -0.12 -0.04 2.02 1.94 1vipA1 GLN 78 HG2 0.04 0.03 -0.03 -0.04 2.40 2.41 1vipA1 GLN 78 HG3 0.05 -0.05 -0.54 -0.04 2.39 1.80 1vipA1 GLN 78 HE21 0.02 0.02 -0.10 -0.04 6.97 6.85 1vipA1 GLN 78 HE22 0.02 -0.04 -0.16 -0.04 7.69 7.46 1vipA1 ASN 79 H 0.06 0.16 0.06 -0.55 8.53 8.26 1vipA1 ASN 79 HA 0.03 0.03 0.29 -0.75 4.76 4.36 1vipA1 ASN 79 HB2 0.04 0.13 -0.24 -0.04 2.88 2.77 1vipA1 ASN 79 HB3 0.03 0.04 0.14 -0.04 2.79 2.95 1vipA1 ASN 79 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1vipA1 ASN 79 HD22 0.02 0.04 -0.13 -0.04 7.74 7.64 1vipA1 GLY 80 H 0.05 0.01 -0.16 -0.55 8.43 7.79 1vipA1 GLY 80 HA2 0.02 0.01 0.26 -0.51 4.01 3.79 1vipA1 GLY 80 HA3 0.02 0.10 0.54 -0.51 4.01 4.16 1vipA1 GLY 81 H 0.12 0.06 -0.12 -0.55 8.43 7.95 1vipA1 GLY 81 HA2 0.09 0.09 0.47 -0.51 4.01 4.16 1vipA1 GLY 81 HA3 0.08 0.13 0.24 -0.51 4.01 3.95 1vipA1 ILE 82 H 0.10 0.23 0.19 -0.55 8.25 8.22 1vipA1 ILE 82 HA 0.22 0.22 1.02 -0.75 4.18 4.88 1vipA1 ILE 82 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 1vipA1 ILE 82 HG12 0.29 0.01 -0.08 -0.04 1.49 1.68 1vipA1 ILE 82 HG13 0.34 -0.04 -0.38 -0.04 1.21 1.09 1vipA1 ILE 82 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1vipA1 ILE 82 HD13 0.11 0.02 -0.03 -0.04 0.88 0.94 1vipA1 VAL 83 H 0.11 0.63 0.27 -0.55 8.24 8.70 1vipA1 VAL 83 HA 0.03 0.17 0.82 -0.75 4.13 4.40 1vipA1 VAL 83 HB 0.04 -0.06 0.05 -0.04 2.12 2.11 1vipA1 VAL 83 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 1vipA1 VAL 83 HG23 0.04 0.00 -0.21 -0.04 0.95 0.75 1vipA1 CYS 84 H 0.00 0.19 0.06 -0.55 8.50 8.21 1vipA1 CYS 84 HA 0.08 0.11 0.78 -0.75 4.58 4.79 1vipA1 CYS 84 HB2 -0.04 0.03 0.17 -0.04 2.97 3.08 1vipA1 CYS 84 HB3 -0.06 -0.03 0.09 -0.04 2.97 2.93 1vipA1 GLY 85 H 0.08 0.52 0.20 -0.55 8.43 8.67 1vipA1 GLY 85 HA2 0.02 0.21 0.68 -0.51 4.01 4.41 1vipA1 GLY 85 HA3 0.03 -0.02 0.22 -0.51 4.01 3.73 1vipA1 ASP 87 H 0.02 0.11 -0.17 -0.55 8.40 7.82 1vipA1 ASP 87 HA 0.04 0.19 0.95 -0.75 4.63 5.05 1vipA1 ASP 87 HB2 0.04 0.01 -0.01 -0.04 2.71 2.71 1vipA1 ASP 87 HB3 0.07 0.01 -0.11 -0.04 2.70 2.63 1vipA1 ASN 88 H 0.04 0.09 0.19 -0.55 8.53 8.31 1vipA1 ASN 88 HA 0.01 0.20 0.66 -0.75 4.76 4.87 1vipA1 ASN 88 HB2 0.02 0.02 0.05 -0.04 2.88 2.94 1vipA1 ASN 88 HB3 0.02 0.07 0.10 -0.04 2.79 2.94 1vipA1 ASN 88 HD21 0.07 0.02 0.04 -0.04 7.03 7.12 1vipA1 ASN 88 HD22 0.07 0.01 -0.15 -0.04 7.74 7.63 1vipA1 HIS 89 H 0.13 0.03 0.10 -0.55 8.41 8.11 1vipA1 HIS 89 HA -0.01 0.06 0.41 -0.75 4.63 4.34 1vipA1 HIS 89 HB2 0.00 0.09 0.15 -0.04 3.26 3.46 1vipA1 HIS 89 HB3 0.01 -0.04 0.18 -0.04 3.20 3.31 1vipA1 HIS 89 HD2 -0.01 0.07 0.04 -0.04 6.97 7.03 1vipA1 HIS 89 HE1 -0.01 0.12 -0.00 -0.04 7.75 7.81 1vipA1 SER 90 H -0.24 0.21 0.26 -0.55 8.46 8.14 1vipA1 SER 90 HA -0.12 0.13 0.32 -0.75 4.49 4.07 1vipA1 SER 90 HB2 -0.14 0.06 0.02 -0.04 3.95 3.84 1vipA1 SER 90 HB3 -0.12 0.11 0.16 -0.04 3.93 4.04 1vipA1 CYS 91 H -0.66 0.10 -0.09 -0.55 8.50 7.31 1vipA1 CYS 91 HA -0.11 0.12 0.46 -0.75 4.58 4.30 1vipA1 CYS 91 HB2 -0.18 -0.04 0.09 -0.04 2.97 2.80 1vipA1 CYS 91 HB3 0.09 0.10 -0.08 -0.04 2.97 3.05 1vipA1 LYS 92 H 0.19 0.13 -0.17 -0.55 8.42 8.01 1vipA1 LYS 92 HA 0.08 0.17 0.57 -0.75 4.32 4.38 1vipA1 LYS 92 HB2 0.23 0.02 0.11 -0.04 1.87 2.19 1vipA1 LYS 92 HB3 0.18 -0.06 0.02 -0.04 1.79 1.89 1vipA1 LYS 92 HG2 0.14 0.09 -0.11 -0.04 1.46 1.54 1vipA1 LYS 92 HG3 0.28 -0.09 -0.04 -0.04 1.46 1.57 1vipA1 LYS 92 HD2 -0.01 -0.11 0.05 -0.04 1.69 1.58 1vipA1 LYS 92 HD3 0.07 0.15 0.07 -0.04 1.68 1.93 1vipA1 LYS 92 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1vipA1 LYS 92 HE3 -0.17 -0.06 0.01 -0.04 2.99 2.73 1vipA1 ARG 93 H -0.02 0.52 -0.11 -0.55 8.46 8.30 1vipA1 ARG 93 HA -0.07 -0.02 0.43 -0.75 4.34 3.92 1vipA1 ARG 93 HB2 -0.03 0.06 -0.18 -0.04 1.90 1.71 1vipA1 ARG 93 HB3 -0.06 0.09 -0.07 -0.04 1.80 1.71 1vipA1 ARG 93 HG2 -0.07 -0.05 -0.03 -0.04 1.67 1.49 1vipA1 ARG 93 HG3 -0.04 -0.17 0.00 -0.04 1.67 1.42 1vipA1 ARG 93 HD2 -0.02 0.34 -0.03 -0.04 3.22 3.46 1vipA1 ARG 93 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.03 1vipA1 ALA 94 H -0.09 0.35 -0.31 -0.55 8.40 7.80 1vipA1 ALA 94 HA -0.11 0.05 0.42 -0.75 4.34 3.95 1vipA1 ALA 94 HB3 -0.10 0.06 0.08 -0.04 1.41 1.40 1vipA1 VAL 95 H -0.13 0.35 -0.17 -0.55 8.24 7.74 1vipA1 VAL 95 HA -0.16 0.05 0.45 -0.75 4.13 3.71 1vipA1 VAL 95 HB -0.07 0.05 0.14 -0.04 2.12 2.21 1vipA1 VAL 95 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.89 1vipA1 VAL 95 HG23 -0.15 0.06 0.03 -0.04 0.95 0.85 1vipA1 CYS 96 H -0.42 0.45 -0.25 -0.55 8.50 7.73 1vipA1 CYS 96 HA -1.28 0.04 0.33 -0.75 4.58 2.91 1vipA1 CYS 96 HB2 -0.81 0.05 0.11 -0.04 2.97 2.28 1vipA1 CYS 96 HB3 -0.33 0.16 0.15 -0.04 2.97 2.91 1vipA1 GLU 97 H -0.22 0.41 -0.33 -0.55 8.60 7.91 1vipA1 GLU 97 HA -0.14 -0.02 0.41 -0.75 4.29 3.79 1vipA1 GLU 97 HB2 -0.12 0.12 0.17 -0.04 2.09 2.23 1vipA1 GLU 97 HB3 -0.10 -0.04 -0.01 -0.04 1.99 1.80 1vipA1 GLU 97 HG2 -0.11 0.12 0.07 -0.04 2.34 2.38 1vipA1 GLU 97 HG3 -0.08 -0.01 0.00 -0.04 2.34 2.21 1vipA1 CYS 98 H -0.15 0.44 -0.25 -0.55 8.50 7.99 1vipA1 CYS 98 HA -0.13 0.03 0.46 -0.75 4.58 4.19 1vipA1 CYS 98 HB2 -0.03 0.17 0.16 -0.04 2.97 3.23 1vipA1 CYS 98 HB3 -0.21 -0.02 -0.01 -0.04 2.97 2.69 1vipA1 ASP 99 H -0.16 0.51 -0.13 -0.55 8.40 8.07 1vipA1 ASP 99 HA -0.45 0.01 0.39 -0.75 4.63 3.82 1vipA1 ASP 99 HB2 -0.15 0.14 0.11 -0.04 2.71 2.77 1vipA1 ASP 99 HB3 0.00 -0.06 -0.02 -0.04 2.70 2.58 1vipA1 ARG 100 H -0.15 0.56 -0.19 -0.55 8.46 8.12 1vipA1 ARG 100 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 1vipA1 ARG 100 HB2 -0.12 0.07 0.06 -0.04 1.90 1.86 1vipA1 ARG 100 HB3 -0.09 0.09 0.16 -0.04 1.80 1.92 1vipA1 ARG 100 HG2 -0.03 0.00 -0.20 -0.04 1.67 1.40 1vipA1 ARG 100 HG3 -0.01 -0.09 0.02 -0.04 1.67 1.55 1vipA1 ARG 100 HD2 0.00 0.29 -0.01 -0.04 3.22 3.47 1vipA1 ARG 100 HD3 -0.04 -0.13 -0.12 -0.04 3.22 2.90 1vipA1 VAL 101 H -0.10 0.56 -0.10 -0.55 8.24 8.06 1vipA1 VAL 101 HA -0.07 0.02 0.34 -0.75 4.13 3.67 1vipA1 VAL 101 HB -0.08 -0.05 0.06 -0.04 2.12 2.00 1vipA1 VAL 101 HG13 -0.07 0.04 0.07 -0.04 0.97 0.97 1vipA1 VAL 101 HG23 -0.11 0.06 0.06 -0.04 0.95 0.93 1vipA1 ALA 102 H -0.15 0.50 -0.23 -0.55 8.40 7.97 1vipA1 ALA 102 HA -0.34 0.02 0.41 -0.75 4.34 3.68 1vipA1 ALA 102 HB3 -0.31 0.02 0.06 -0.04 1.41 1.14 1vipA1 ALA 103 H -0.09 0.61 -0.13 -0.55 8.40 8.25 1vipA1 ALA 103 HA -0.17 0.01 0.39 -0.75 4.34 3.81 1vipA1 ALA 103 HB3 0.10 0.04 -0.03 -0.04 1.41 1.49 1vipA1 THR 104 H -0.07 0.56 -0.07 -0.55 8.28 8.15 1vipA1 THR 104 HA 0.00 0.07 0.53 -0.75 4.39 4.24 1vipA1 THR 104 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 1vipA1 THR 104 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 1vipA1 CYS 105 H -0.17 0.51 -0.26 -0.55 8.50 8.03 1vipA1 CYS 105 HA -0.04 -0.00 0.47 -0.75 4.58 4.25 1vipA1 CYS 105 HB2 -0.14 0.16 0.16 -0.04 2.97 3.12 1vipA1 CYS 105 HB3 -0.33 0.18 0.21 -0.04 2.97 2.99 1vipA1 PHE 106 H -0.28 0.43 -0.29 -0.55 8.34 7.65 1vipA1 PHE 106 HA -0.01 -0.04 0.36 -0.75 4.62 4.17 1vipA1 PHE 106 HB2 -0.17 0.22 0.09 -0.04 3.15 3.25 1vipA1 PHE 106 HB3 -0.12 -0.07 -0.09 -0.04 3.06 2.75 1vipA1 PHE 106 HD2 -0.30 -0.05 -0.03 -0.04 7.28 6.86 1vipA1 PHE 106 HE2 -0.32 -0.02 -0.10 -0.04 7.38 6.90 1vipA1 PHE 106 HZ -0.15 -0.03 -0.12 -0.04 7.32 6.98 1vipA1 ARG 107 H 0.08 0.37 -0.22 -0.55 8.46 8.13 1vipA1 ARG 107 HA 0.07 0.05 0.47 -0.75 4.34 4.18 1vipA1 ARG 107 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 1vipA1 ARG 107 HB3 0.03 0.08 0.16 -0.04 1.80 2.04 1vipA1 ARG 107 HG2 0.03 -0.10 -0.06 -0.04 1.67 1.50 1vipA1 ARG 107 HG3 0.02 0.24 0.13 -0.04 1.67 2.02 1vipA1 ARG 107 HD2 0.02 -0.03 0.03 -0.04 3.22 3.19 1vipA1 ARG 107 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 1vipA1 ASP 108 H 0.04 0.46 -0.24 -0.55 8.40 8.12 1vipA1 ASP 108 HA 0.03 0.05 0.39 -0.75 4.63 4.35 1vipA1 ASP 108 HB2 0.03 0.12 0.11 -0.04 2.71 2.92 1vipA1 ASP 108 HB3 0.03 -0.09 0.07 -0.04 2.70 2.67 1vipA1 ASN 109 H 0.10 0.33 -0.62 -0.55 8.53 7.79 1vipA1 ASN 109 HA 0.07 0.13 0.86 -0.75 4.76 5.06 1vipA1 ASN 109 HB2 0.14 0.19 0.02 -0.04 2.88 3.19 1vipA1 ASN 109 HB3 0.11 -0.23 0.11 -0.04 2.79 2.73 1vipA1 ASN 109 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.91 1vipA1 ASN 109 HD22 0.07 0.32 -0.04 -0.04 7.74 8.04 1vipA1 LEU 110 H 0.08 0.45 -0.18 -0.55 8.37 8.17 1vipA1 LEU 110 HA 0.12 0.02 0.47 -0.75 4.35 4.21 1vipA1 LEU 110 HB2 0.04 0.09 0.13 -0.04 1.64 1.87 1vipA1 LEU 110 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1vipA1 LEU 110 HG 0.07 0.15 0.16 -0.04 1.64 1.97 1vipA1 LEU 110 HD13 0.00 0.01 0.12 -0.04 0.93 1.03 1vipA1 LEU 110 HD23 -0.08 -0.04 0.02 -0.04 0.89 0.75 1vipA1 ASN 111 H 0.07 0.12 -0.34 -0.55 8.53 7.84 1vipA1 ASN 111 HA 0.06 0.13 0.54 -0.75 4.76 4.74 1vipA1 ASN 111 HB2 0.04 0.01 0.04 -0.04 2.88 2.93 1vipA1 ASN 111 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 1vipA1 ASN 111 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 1vipA1 ASN 111 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1vipA1 THR 112 H 0.10 0.24 -0.17 -0.55 8.28 7.90 1vipA1 THR 112 HA 0.08 0.18 0.66 -0.75 4.39 4.56 1vipA1 THR 112 HB 0.09 0.02 0.11 -0.04 4.32 4.50 1vipA1 THR 112 HG23 0.07 -0.04 0.10 -0.04 1.22 1.31 1vipA1 TYR 113 H 0.21 0.21 -0.36 -0.55 8.29 7.80 1vipA1 TYR 113 HA 0.12 -0.15 0.40 -0.75 4.56 4.19 1vipA1 TYR 113 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 1vipA1 TYR 113 HB3 0.01 0.17 0.14 -0.04 2.98 3.25 1vipA1 TYR 113 HD2 -0.12 -0.02 -0.20 -0.04 7.15 6.76 1vipA1 TYR 113 HE2 -0.53 -0.00 -0.14 -0.04 6.85 6.14 1vipA1 ASP 114 H -0.07 0.11 0.25 -0.55 8.40 8.14 1vipA1 ASP 114 HA -0.01 0.17 0.89 -0.75 4.63 4.92 1vipA1 ASP 114 HB2 0.05 0.25 -0.02 -0.04 2.71 2.94 1vipA1 ASP 114 HB3 0.04 -0.09 0.20 -0.04 2.70 2.81 1vipA1 LYS 115 H -0.06 0.27 0.15 -0.55 8.42 8.22 1vipA1 LYS 115 HA -0.48 0.10 0.42 -0.75 4.32 3.60 1vipA1 LYS 115 HB2 -0.04 0.00 0.12 -0.04 1.87 1.91 1vipA1 LYS 115 HB3 -0.04 0.06 0.08 -0.04 1.79 1.86 1vipA1 LYS 115 HG2 0.00 0.04 0.05 -0.04 1.46 1.52 1vipA1 LYS 115 HG3 0.09 0.00 0.03 -0.04 1.46 1.54 1vipA1 LYS 115 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 1vipA1 LYS 115 HD3 0.07 0.01 0.02 -0.04 1.68 1.75 1vipA1 LYS 115 HE2 0.13 0.01 -0.01 -0.04 2.99 3.08 1vipA1 LYS 115 HE3 0.07 0.00 0.00 -0.04 2.99 3.02 1vipA1 LYS 116 H -0.26 0.02 -0.42 -0.55 8.42 7.21 1vipA1 LYS 116 HA -0.21 0.09 0.44 -0.75 4.32 3.89 1vipA1 LYS 116 HB2 -0.29 -0.00 0.08 -0.04 1.87 1.62 1vipA1 LYS 116 HB3 -0.62 -0.05 0.04 -0.04 1.79 1.11 1vipA1 LYS 116 HG2 -0.98 0.02 -0.18 -0.04 1.46 0.27 1vipA1 LYS 116 HG3 -0.31 0.02 0.02 -0.04 1.46 1.15 1vipA1 LYS 116 HD2 -0.25 -0.00 0.01 -0.04 1.69 1.41 1vipA1 LYS 116 HD3 -0.59 -0.02 0.00 -0.04 1.68 1.03 1vipA1 LYS 116 HE2 -0.42 -0.01 -0.03 -0.04 2.99 2.50 1vipA1 LYS 116 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.80 1vipA1 TYR 117 H -0.53 0.36 -0.21 -0.55 8.29 7.35 1vipA1 TYR 117 HA -0.46 0.17 0.45 -0.75 4.56 3.97 1vipA1 TYR 117 HB2 -1.75 0.15 0.12 -0.04 3.06 1.54 1vipA1 TYR 117 HB3 -1.20 -0.28 0.20 -0.04 2.98 1.66 1vipA1 TYR 117 HD2 -1.04 0.07 0.06 -0.04 7.15 6.20 1vipA1 TYR 117 HE2 -0.22 0.06 0.00 -0.04 6.85 6.65 1vipA1 HIS 118 H -0.19 0.39 -0.31 -0.55 8.41 7.75 1vipA1 HIS 118 HA 0.02 0.25 0.69 -0.75 4.63 4.83 1vipA1 HIS 118 HB2 -0.00 0.13 0.15 -0.04 3.26 3.49 1vipA1 HIS 118 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.13 1vipA1 HIS 118 HD2 0.19 0.17 0.11 -0.04 6.97 7.40 1vipA1 HIS 118 HE1 0.12 -0.08 0.01 -0.04 7.75 7.76 1vipA1 ASN 119 H 0.15 0.25 0.10 -0.55 8.53 8.48 1vipA1 ASN 119 HA 0.08 0.01 0.29 -0.75 4.76 4.39 1vipA1 ASN 119 HB2 0.05 0.14 -0.08 -0.04 2.88 2.96 1vipA1 ASN 119 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 1vipA1 ASN 119 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.91 1vipA1 ASN 119 HD22 0.04 0.04 -0.19 -0.04 7.74 7.59 1vipA1 TYR 120 H 0.22 0.05 -0.28 -0.55 8.29 7.73 1vipA1 TYR 120 HA -0.02 0.15 0.35 -0.75 4.56 4.29 1vipA1 TYR 120 HB2 0.01 0.10 0.05 -0.04 3.06 3.17 1vipA1 TYR 120 HB3 0.02 0.08 -0.09 -0.04 2.98 2.95 1vipA1 TYR 120 HD2 -0.01 0.12 -0.16 -0.04 7.15 7.06 1vipA1 TYR 120 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1vipA1 PRO 121 HA -0.11 0.14 0.44 -0.51 4.44 4.40 1vipA1 PRO 121 HB2 -0.28 -0.10 0.09 -0.04 2.28 1.94 1vipA1 PRO 121 HB3 -0.14 0.01 0.10 -0.04 2.02 1.94 1vipA1 PRO 121 HG2 -0.19 0.00 0.09 -0.04 2.03 1.89 1vipA1 PRO 121 HG3 -0.12 0.11 0.12 -0.04 2.03 2.10 1vipA1 PRO 121 HD2 -0.86 0.02 0.17 -0.04 3.68 2.96 1vipA1 PRO 121 HD3 -0.11 0.29 0.28 -0.04 3.65 4.07 1vipA1 PRO 122 HA -0.03 0.11 0.48 -0.51 4.44 4.49 1vipA1 PRO 122 HB2 -0.03 -0.03 0.05 -0.04 2.28 2.23 1vipA1 PRO 122 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 1vipA1 PRO 122 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1vipA1 PRO 122 HG3 -0.00 0.14 0.10 -0.04 2.03 2.22 1vipA1 PRO 122 HD2 -0.06 0.03 0.21 -0.04 3.68 3.82 1vipA1 PRO 122 HD3 -0.04 0.27 0.22 -0.04 3.65 4.05 1vipA1 SER 124 H -0.09 0.09 -0.31 -0.55 8.46 7.60 1vipA1 SER 124 HA -0.04 0.10 0.30 -0.75 4.49 4.09 1vipA1 SER 124 HB2 -0.05 0.01 0.02 -0.04 3.95 3.89 1vipA1 SER 124 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.86 1vipA1 GLN 125 H -0.18 0.45 -0.49 -0.55 8.47 7.71 1vipA1 GLN 125 HA -0.07 0.09 0.61 -0.75 4.36 4.24 1vipA1 GLN 125 HB2 -0.58 0.19 -0.02 -0.04 2.15 1.70 1vipA1 GLN 125 HB3 -0.14 -0.07 0.05 -0.04 2.02 1.82 1vipA1 GLN 125 HG2 -0.33 -0.07 -0.04 -0.04 2.40 1.92 1vipA1 GLN 125 HG3 -0.65 -0.00 0.01 -0.04 2.39 1.71 1vipA1 GLN 125 HE21 -0.06 -0.01 -0.10 -0.04 6.97 6.76 1vipA1 GLN 125 HE22 -0.11 -0.09 -0.30 -0.04 7.69 7.15 1vipA1 CYS 126 H -0.04 0.42 -0.28 -0.55 8.50 8.05 1vipA1 CYS 126 HA 0.04 -0.03 0.78 -0.75 4.58 4.61 1vipA1 CYS 126 HB2 -0.01 0.11 0.14 -0.04 2.97 3.16 1vipA1 CYS 126 HB3 -0.04 0.15 -0.16 -0.04 2.97 2.87 1vipA1 THR 127 H 0.02 0.28 0.15 -0.55 8.28 8.19 1vipA1 THR 127 HA 0.00 0.07 0.77 -0.75 4.39 4.48 1vipA1 THR 127 HB -0.00 0.14 -0.30 -0.04 4.32 4.11 1vipA1 THR 127 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 1vipA1 GLY 128 H 0.01 0.15 0.13 -0.55 8.43 8.18 1vipA1 GLY 128 HA2 0.02 0.02 0.31 -0.51 4.01 3.84 1vipA1 GLY 128 HA3 0.02 0.17 0.61 -0.51 4.01 4.29 1vipA1 THR 129 H 0.02 0.21 0.16 -0.55 8.28 8.12 1vipA1 THR 129 HA 0.07 0.15 0.79 -0.75 4.39 4.65 1vipA1 THR 129 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 1vipA1 THR 129 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 1vipA1 GLU 130 H 0.08 0.30 0.14 -0.55 8.60 8.58 1vipA1 GLU 130 HA -0.03 0.12 0.72 -0.75 4.29 4.35 1vipA1 GLU 130 HB2 -0.21 0.11 0.04 -0.04 2.09 1.99 1vipA1 GLU 130 HB3 -0.49 -0.02 0.01 -0.04 1.99 1.45 1vipA1 GLU 130 HG2 -0.94 -0.05 -0.03 -0.04 2.34 1.28 1vipA1 GLU 130 HG3 -0.18 0.06 -0.01 -0.04 2.34 2.16 1vipA1 GLN 131 H 0.05 0.18 0.08 -0.55 8.47 8.24 1vipA1 GLN 131 HA 0.13 0.15 0.88 -0.75 4.36 4.76 1vipA1 GLN 131 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 1vipA1 GLN 131 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 1vipA1 GLN 131 HG2 0.05 0.06 0.00 -0.04 2.40 2.47 1vipA1 GLN 131 HG3 0.06 0.01 0.02 -0.04 2.39 2.43 1vipA1 GLN 131 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1vipA1 GLN 131 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1vipA1 CYS 133 H 0.09 0.15 0.04 -0.55 8.50 8.24 1vipA1 CYS 133 HA -0.01 0.12 0.16 -0.75 4.58 4.09 1vipA1 CYS 133 HB2 -0.04 0.01 0.09 -0.04 2.97 2.99 1vipA1 CYS 133 HB3 -0.12 0.03 0.06 -0.04 2.97 2.90