============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 3 1.000 11.020 25.149 41.818 -99.200 -91.000 TYR 6 0.840 3.233 14.817 37.632 -99.200 -91.000 PHE 11 1.000 4.830 10.622 42.257 -99.200 -91.000 TRP 19 1.040 13.491 21.714 34.228 -99.200 -91.000 TRP6 19 1.020 14.478 20.342 35.886 -99.200 -91.000 TYR 27 0.840 17.755 6.981 36.782 -99.200 -91.000 PHE 34 1.000 7.291 16.621 34.031 -99.200 -91.000 PHE 38 1.000 16.012 25.697 25.650 -99.200 -91.000 PHE 59 1.000 15.735 0.192 51.635 -99.200 -91.000 PHE 65 1.000 17.300 4.465 49.782 -99.200 -91.000 TYR 71 0.840 18.207 1.025 41.368 -99.200 -91.000 TYR 94 0.840 8.778 11.872 53.298 -99.200 -91.000 TYR 95 0.840 16.882 7.173 55.831 -99.200 -91.000 TYR 96 0.840 14.613 14.765 52.818 -99.200 -91.000 HIS 109 0.900 27.188 20.032 41.075 -99.200 -91.000 TYR 122 0.840 5.619 5.770 47.028 -99.200 -91.000 TRP 133 1.040 25.948 22.970 42.079 -99.200 -91.000 TRP6 133 1.020 23.898 22.136 42.921 -99.200 -91.000 PHE 134 1.000 23.409 29.409 36.930 -99.200 -91.000 PHE 140 1.000 15.017 26.689 38.449 -99.200 -91.000 PHE 148 1.000 8.817 11.642 46.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v2bB1 THR 16 HA 0.04 0.07 0.18 -0.75 4.39 3.93 1v2bB1 THR 16 HB 0.02 0.02 0.09 -0.04 4.32 4.41 1v2bB1 THR 16 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24 1v2bB1 ASP 17 H 0.07 0.21 0.10 -0.55 8.40 8.24 1v2bB1 ASP 17 HA -0.04 0.07 0.52 -0.75 4.63 4.43 1v2bB1 ASP 17 HB2 0.08 0.01 0.10 -0.04 2.71 2.86 1v2bB1 ASP 17 HB3 -0.17 -0.05 0.03 -0.04 2.70 2.46 1v2bB1 PHE 18 H 0.19 0.16 -0.20 -0.55 8.34 7.94 1v2bB1 PHE 18 HA -0.04 0.19 0.78 -0.75 4.62 4.80 1v2bB1 PHE 18 HB2 -0.04 -0.03 -0.15 -0.04 3.15 2.89 1v2bB1 PHE 18 HB3 -0.05 0.01 -0.22 -0.04 3.06 2.75 1v2bB1 PHE 18 HD2 -0.08 -0.02 -0.47 -0.04 7.28 6.67 1v2bB1 PHE 18 HE2 -0.18 0.01 -0.16 -0.04 7.38 7.01 1v2bB1 PHE 18 HZ -0.40 -0.08 -0.48 -0.04 7.32 6.32 1v2bB1 GLN 19 H 0.09 0.74 0.20 -0.55 8.47 8.95 1v2bB1 GLN 19 HA 0.06 0.11 0.73 -0.75 4.36 4.51 1v2bB1 GLN 19 HB2 0.04 0.06 0.01 -0.04 2.15 2.22 1v2bB1 GLN 19 HB3 0.05 0.07 -0.06 -0.04 2.02 2.04 1v2bB1 GLN 19 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1v2bB1 GLN 19 HG3 0.04 0.02 -0.28 -0.04 2.39 2.13 1v2bB1 GLN 19 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1v2bB1 GLN 19 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1v2bB1 THR 20 H 0.03 0.12 0.09 -0.55 8.28 7.97 1v2bB1 THR 20 HA 0.05 0.19 0.60 -0.75 4.39 4.47 1v2bB1 THR 20 HB -0.00 -0.03 0.08 -0.04 4.32 4.33 1v2bB1 THR 20 HG23 -0.01 -0.00 -0.20 -0.04 1.22 0.97 1v2bB1 TYR 21 H 0.14 0.76 0.38 -0.55 8.29 9.01 1v2bB1 TYR 21 HA -0.02 0.14 0.86 -0.75 4.56 4.78 1v2bB1 TYR 21 HB2 -0.12 0.05 -0.06 -0.04 3.06 2.88 1v2bB1 TYR 21 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 1v2bB1 TYR 21 HD2 0.01 -0.03 -0.28 -0.04 7.15 6.81 1v2bB1 TYR 21 HE2 0.15 -0.05 -0.13 -0.04 6.85 6.77 1v2bB1 ASN 22 H -0.50 0.21 0.05 -0.55 8.53 7.73 1v2bB1 ASN 22 HA -0.19 0.19 1.01 -0.75 4.76 5.02 1v2bB1 ASN 22 HB2 -0.23 -0.02 0.18 -0.04 2.88 2.77 1v2bB1 ASN 22 HB3 -0.18 0.05 0.06 -0.04 2.79 2.68 1v2bB1 ASN 22 HD21 -0.08 -0.00 -0.14 -0.04 7.03 6.77 1v2bB1 ASN 22 HD22 -0.15 0.02 -0.04 -0.04 7.74 7.54 1v2bB1 GLY 23 H -0.60 0.46 0.11 -0.55 8.43 7.85 1v2bB1 GLY 23 HA2 -0.20 0.15 0.62 -0.51 4.01 4.07 1v2bB1 GLY 23 HA3 -1.26 0.00 0.22 -0.51 4.01 2.46 1v2bB1 ASP 24 H -0.01 0.18 0.07 -0.55 8.40 8.09 1v2bB1 ASP 24 HA -0.00 0.08 0.57 -0.75 4.63 4.52 1v2bB1 ASP 24 HB2 0.11 0.02 0.12 -0.04 2.71 2.92 1v2bB1 ASP 24 HB3 0.25 0.02 0.20 -0.04 2.70 3.12 1v2bB1 GLY 25 H -0.04 0.35 0.23 -0.55 8.43 8.42 1v2bB1 GLY 25 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1v2bB1 GLY 25 HA3 0.20 0.15 0.49 -0.51 4.01 4.35 1v2bB1 PHE 26 H -0.26 0.24 -0.42 -0.55 8.34 7.34 1v2bB1 PHE 26 HA -0.21 0.13 0.83 -0.75 4.62 4.61 1v2bB1 PHE 26 HB2 -0.43 0.13 -0.05 -0.04 3.15 2.76 1v2bB1 PHE 26 HB3 -0.05 0.03 -0.35 -0.04 3.06 2.65 1v2bB1 PHE 26 HD2 0.30 0.15 -0.44 -0.04 7.28 7.26 1v2bB1 PHE 26 HE2 0.28 0.03 -0.17 -0.04 7.38 7.48 1v2bB1 PHE 26 HZ 0.27 0.04 -0.15 -0.04 7.32 7.44 1v2bB1 LYS 27 H -0.07 0.82 0.29 -0.55 8.42 8.91 1v2bB1 LYS 27 HA 0.06 0.21 0.74 -0.75 4.32 4.58 1v2bB1 LYS 27 HB2 -0.01 0.01 0.05 -0.04 1.87 1.87 1v2bB1 LYS 27 HB3 -0.07 -0.05 -0.06 -0.04 1.79 1.57 1v2bB1 LYS 27 HG2 -0.08 0.05 -0.22 -0.04 1.46 1.18 1v2bB1 LYS 27 HG3 -0.04 0.05 -0.21 -0.04 1.46 1.22 1v2bB1 LYS 27 HD2 -0.04 -0.02 -0.13 -0.04 1.69 1.46 1v2bB1 LYS 27 HD3 -0.06 -0.06 -0.13 -0.04 1.68 1.39 1v2bB1 LYS 27 HE2 -0.06 0.04 -0.11 -0.04 2.99 2.82 1v2bB1 LYS 27 HE3 -0.06 0.04 -0.11 -0.04 2.99 2.82 1v2bB1 LEU 28 H 0.18 0.52 0.31 -0.55 8.37 8.82 1v2bB1 LEU 28 HA 0.10 0.20 0.24 -0.75 4.35 4.14 1v2bB1 LEU 28 HB2 0.23 0.16 0.01 -0.04 1.64 2.00 1v2bB1 LEU 28 HB3 0.46 0.03 -0.22 -0.04 1.64 1.87 1v2bB1 LEU 28 HG 0.16 -0.04 -0.52 -0.04 1.64 1.21 1v2bB1 LEU 28 HD13 0.18 0.03 -0.21 -0.04 0.93 0.89 1v2bB1 LEU 28 HD23 0.45 -0.01 -0.24 -0.04 0.89 1.05 1v2bB1 GLN 29 H 0.03 0.24 0.03 -0.55 8.47 8.22 1v2bB1 GLN 29 HA 0.06 0.14 0.65 -0.75 4.36 4.46 1v2bB1 GLN 29 HB2 -0.22 0.04 -0.06 -0.04 2.15 1.88 1v2bB1 GLN 29 HB3 -0.11 -0.05 -0.19 -0.04 2.02 1.63 1v2bB1 GLN 29 HG2 -0.08 0.02 -0.12 -0.04 2.40 2.18 1v2bB1 GLN 29 HG3 -0.22 -0.01 -0.13 -0.04 2.39 1.99 1v2bB1 GLN 29 HE21 -0.00 -0.05 -0.17 -0.04 6.97 6.71 1v2bB1 GLN 29 HE22 -0.01 -0.00 -0.36 -0.04 7.69 7.28 1v2bB1 ILE 30 H 0.08 0.72 0.22 -0.55 8.25 8.73 1v2bB1 ILE 30 HA -0.00 0.20 0.83 -0.75 4.18 4.45 1v2bB1 ILE 30 HB -0.17 0.03 -0.01 -0.04 1.89 1.71 1v2bB1 ILE 30 HG12 -0.07 0.05 -0.25 -0.04 1.49 1.17 1v2bB1 ILE 30 HG13 -0.03 -0.02 -0.34 -0.04 1.21 0.77 1v2bB1 ILE 30 HG23 -0.27 0.04 -0.15 -0.04 0.93 0.51 1v2bB1 ILE 30 HD13 -0.81 -0.01 -0.16 -0.04 0.88 -0.15 1v2bB1 PRO 31 HA -0.74 0.20 0.58 -0.51 4.44 3.97 1v2bB1 PRO 31 HB2 -2.17 -0.08 0.07 -0.04 2.28 0.06 1v2bB1 PRO 31 HB3 -1.17 0.01 0.12 -0.04 2.02 0.94 1v2bB1 PRO 31 HG2 -2.75 0.09 0.09 -0.04 2.03 -0.58 1v2bB1 PRO 31 HG3 -0.48 -0.00 0.12 -0.04 2.03 1.63 1v2bB1 PRO 31 HD2 -0.69 0.09 0.15 -0.04 3.68 3.18 1v2bB1 PRO 31 HD3 -0.21 0.21 0.17 -0.04 3.65 3.79 1v2bB1 SER 32 H -0.30 0.61 0.25 -0.55 8.46 8.48 1v2bB1 SER 32 HA -0.03 0.09 0.08 -0.75 4.49 3.88 1v2bB1 SER 32 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 1v2bB1 SER 32 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 1v2bB1 LYS 33 H -0.13 -0.01 -0.30 -0.55 8.42 7.43 1v2bB1 LYS 33 HA 0.10 0.18 0.60 -0.75 4.32 4.44 1v2bB1 LYS 33 HB2 0.10 -0.05 0.01 -0.04 1.87 1.90 1v2bB1 LYS 33 HB3 0.15 -0.03 0.11 -0.04 1.79 1.97 1v2bB1 LYS 33 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 1v2bB1 LYS 33 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1v2bB1 LYS 33 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 1v2bB1 LYS 33 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1v2bB1 LYS 33 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1v2bB1 LYS 33 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1v2bB1 TRP 34 H 0.22 0.34 -0.27 -0.55 7.97 7.72 1v2bB1 TRP 34 HA 0.06 0.02 0.41 -0.75 4.62 4.35 1v2bB1 TRP 34 HB2 0.16 0.15 -0.06 -0.04 3.23 3.45 1v2bB1 TRP 34 HB3 0.21 -0.06 -0.17 -0.04 3.23 3.16 1v2bB1 TRP 34 HD1 -0.04 -0.11 -0.26 -0.04 7.22 6.77 1v2bB1 TRP 34 HE1 -0.18 -0.04 -0.01 -0.04 10.20 9.93 1v2bB1 TRP 34 HE3 0.16 -0.01 -0.25 -0.04 7.59 7.45 1v2bB1 TRP 34 HZ2 0.07 -0.06 -0.04 -0.04 7.44 7.37 1v2bB1 TRP 34 HZ3 0.13 0.01 -0.28 -0.04 7.13 6.95 1v2bB1 TRP 34 HH2 0.16 0.09 -0.09 -0.04 7.19 7.31 1v2bB1 ASN 35 H 0.13 0.59 0.37 -0.55 8.53 9.07 1v2bB1 ASN 35 HA 0.09 0.21 0.90 -0.75 4.76 5.20 1v2bB1 ASN 35 HB2 -0.06 -0.03 0.11 -0.04 2.88 2.86 1v2bB1 ASN 35 HB3 -0.07 0.07 0.08 -0.04 2.79 2.83 1v2bB1 ASN 35 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.96 1v2bB1 ASN 35 HD22 -0.08 -0.03 0.05 -0.04 7.74 7.63 1v2bB1 PRO 36 HA -0.87 0.31 0.77 -0.51 4.44 4.14 1v2bB1 PRO 36 HB2 -0.28 -0.01 -0.02 -0.04 2.28 1.93 1v2bB1 PRO 36 HB3 -0.75 0.02 0.12 -0.04 2.02 1.37 1v2bB1 PRO 36 HG2 -0.16 -0.01 0.11 -0.04 2.03 1.93 1v2bB1 PRO 36 HG3 -0.14 0.03 0.09 -0.04 2.03 1.96 1v2bB1 PRO 36 HD2 -0.10 0.08 0.27 -0.04 3.68 3.89 1v2bB1 PRO 36 HD3 -0.27 0.17 0.18 -0.04 3.65 3.70 1v2bB1 ASN 37 H -0.20 0.70 0.29 -0.55 8.53 8.78 1v2bB1 ASN 37 HA -0.10 0.06 0.72 -0.75 4.76 4.69 1v2bB1 ASN 37 HB2 -0.10 0.07 -0.10 -0.04 2.88 2.71 1v2bB1 ASN 37 HB3 -0.07 0.04 0.04 -0.04 2.79 2.76 1v2bB1 ASN 37 HD21 -0.06 -0.04 -0.05 -0.04 7.03 6.85 1v2bB1 ASN 37 HD22 -0.07 0.05 -0.07 -0.04 7.74 7.61 1v2bB1 LYS 38 H -0.06 0.14 0.06 -0.55 8.42 8.01 1v2bB1 LYS 38 HA -0.02 0.14 0.40 -0.75 4.32 4.09 1v2bB1 LYS 38 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1v2bB1 LYS 38 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1v2bB1 GLU 39 H -0.04 -0.01 -0.32 -0.55 8.60 7.68 1v2bB1 GLU 39 HA -0.03 0.01 0.36 -0.75 4.29 3.88 1v2bB1 GLU 39 HB2 -0.04 -0.00 0.00 -0.04 2.09 2.01 1v2bB1 GLU 39 HB3 -0.04 0.07 -0.10 -0.04 1.99 1.88 1v2bB1 GLU 39 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.24 1v2bB1 GLU 39 HG3 -0.04 -0.06 -0.00 -0.04 2.34 2.20 1v2bB1 VAL 40 H -0.03 0.10 0.17 -0.55 8.24 7.93 1v2bB1 VAL 40 HA 0.00 0.10 0.62 -0.75 4.13 4.11 1v2bB1 VAL 40 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 1v2bB1 VAL 40 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.79 1v2bB1 VAL 40 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 1v2bB1 GLU 41 H -0.03 0.12 0.18 -0.55 8.60 8.32 1v2bB1 GLU 41 HA -0.22 0.18 0.80 -0.75 4.29 4.30 1v2bB1 TYR 42 H 0.04 0.05 0.10 -0.55 8.29 7.93 1v2bB1 TYR 42 HA -0.01 0.28 0.84 -0.75 4.56 4.92 1v2bB1 TYR 42 HB2 0.03 -0.09 -0.08 -0.04 3.06 2.88 1v2bB1 TYR 42 HB3 0.10 0.10 -0.07 -0.04 2.98 3.06 1v2bB1 TYR 42 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.07 1v2bB1 TYR 42 HE2 0.02 0.08 -0.07 -0.04 6.85 6.83 1v2bB1 PRO 43 HA -0.06 0.01 0.52 -0.51 4.44 4.40 1v2bB1 PRO 43 HB2 -0.23 0.05 0.00 -0.04 2.28 2.06 1v2bB1 PRO 43 HB3 -0.20 0.02 0.09 -0.04 2.02 1.89 1v2bB1 PRO 43 HG2 -0.99 0.04 0.08 -0.04 2.03 1.12 1v2bB1 PRO 43 HG3 -0.72 0.04 0.06 -0.04 2.03 1.37 1v2bB1 PRO 43 HD2 -0.00 0.12 0.14 -0.04 3.68 3.90 1v2bB1 PRO 43 HD3 -0.15 0.18 0.10 -0.04 3.65 3.75 1v2bB1 GLY 44 H -0.02 0.13 0.22 -0.55 8.43 8.22 1v2bB1 GLY 44 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 1v2bB1 GLY 44 HA3 0.00 0.14 0.55 -0.51 4.01 4.19 1v2bB1 GLN 45 H 0.05 0.37 -0.17 -0.55 8.47 8.18 1v2bB1 GLN 45 HA 0.05 0.11 0.52 -0.75 4.36 4.28 1v2bB1 GLN 45 HB2 0.16 -0.03 0.14 -0.04 2.15 2.38 1v2bB1 GLN 45 HB3 0.07 -0.04 0.18 -0.04 2.02 2.19 1v2bB1 GLN 45 HG2 0.08 -0.02 -0.29 -0.04 2.40 2.13 1v2bB1 GLN 45 HG3 0.12 0.09 0.07 -0.04 2.39 2.63 1v2bB1 GLN 45 HE21 0.04 0.44 -0.05 -0.04 6.97 7.36 1v2bB1 GLN 45 HE22 0.06 -0.02 -0.27 -0.04 7.69 7.42 1v2bB1 VAL 46 H 0.06 0.64 0.54 -0.55 8.24 8.93 1v2bB1 VAL 46 HA 0.10 0.19 0.98 -0.75 4.13 4.64 1v2bB1 VAL 46 HB 0.22 -0.08 0.14 -0.04 2.12 2.36 1v2bB1 VAL 46 HG13 0.10 0.05 0.01 -0.04 0.97 1.09 1v2bB1 VAL 46 HG23 0.19 0.00 -0.12 -0.04 0.95 0.98 1v2bB1 LEU 47 H 0.10 0.30 0.32 -0.55 8.37 8.54 1v2bB1 LEU 47 HA 0.14 0.14 0.75 -0.75 4.35 4.62 1v2bB1 LEU 47 HB2 0.26 0.06 -0.19 -0.04 1.64 1.73 1v2bB1 LEU 47 HB3 0.15 -0.11 0.03 -0.04 1.64 1.66 1v2bB1 LEU 47 HG 0.28 0.00 -0.09 -0.04 1.64 1.80 1v2bB1 LEU 47 HD13 -0.41 0.00 -0.15 -0.04 0.93 0.33 1v2bB1 LEU 47 HD23 0.15 0.02 -0.40 -0.04 0.89 0.62 1v2bB1 ARG 48 H 0.10 0.23 0.13 -0.55 8.46 8.37 1v2bB1 ARG 48 HA 0.16 0.36 0.84 -0.75 4.34 4.94 1v2bB1 ARG 48 HB2 0.09 -0.01 0.01 -0.04 1.90 1.95 1v2bB1 ARG 48 HB3 0.02 0.23 0.18 -0.04 1.80 2.19 1v2bB1 ARG 48 HG2 0.01 -0.08 -0.20 -0.04 1.67 1.36 1v2bB1 ARG 48 HG3 0.08 0.04 0.01 -0.04 1.67 1.76 1v2bB1 ARG 48 HD2 0.06 -0.06 -0.00 -0.04 3.22 3.17 1v2bB1 ARG 48 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.22 1v2bB1 PHE 49 H 0.35 0.61 0.36 -0.55 8.34 9.10 1v2bB1 PHE 49 HA 0.08 0.28 0.82 -0.75 4.62 5.04 1v2bB1 PHE 49 HB2 0.27 -0.03 0.02 -0.04 3.15 3.36 1v2bB1 PHE 49 HB3 0.41 -0.00 -0.18 -0.04 3.06 3.25 1v2bB1 PHE 49 HD2 0.10 -0.01 -0.47 -0.04 7.28 6.85 1v2bB1 PHE 49 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.21 1v2bB1 PHE 49 HZ 0.15 -0.02 -0.06 -0.04 7.32 7.36 1v2bB1 GLU 50 H 0.06 0.54 0.28 -0.55 8.60 8.94 1v2bB1 GLU 50 HA -0.77 0.20 1.01 -0.75 4.29 3.98 1v2bB1 GLU 50 HB2 -0.32 0.13 0.10 -0.04 2.09 1.96 1v2bB1 GLU 50 HB3 -0.17 -0.01 -0.26 -0.04 1.99 1.51 1v2bB1 GLU 50 HG2 -0.14 0.10 -0.08 -0.04 2.34 2.18 1v2bB1 GLU 50 HG3 -0.20 0.03 -0.43 -0.04 2.34 1.70 1v2bB1 ASP 51 H -1.17 0.65 0.29 -0.55 8.40 7.62 1v2bB1 ASP 51 HA -0.38 0.02 0.60 -0.75 4.63 4.11 1v2bB1 ASP 51 HB2 -0.55 0.06 0.20 -0.04 2.71 2.37 1v2bB1 ASP 51 HB3 -0.27 0.19 0.25 -0.04 2.70 2.84 1v2bB1 ASN 52 H -0.06 0.21 0.19 -0.55 8.53 8.33 1v2bB1 ASN 52 HA -0.23 0.12 0.31 -0.75 4.76 4.22 1v2bB1 ASN 52 HB2 -0.20 0.11 0.17 -0.04 2.88 2.92 1v2bB1 ASN 52 HB3 -0.65 -0.04 0.10 -0.04 2.79 2.16 1v2bB1 ASN 52 HD21 -0.56 -0.01 -0.04 -0.04 7.03 6.37 1v2bB1 ASN 52 HD22 -1.98 -0.03 -0.14 -0.04 7.74 5.55 1v2bB1 PHE 53 H 0.10 -0.01 -0.42 -0.55 8.34 7.46 1v2bB1 PHE 53 HA -0.03 0.21 0.65 -0.75 4.62 4.70 1v2bB1 PHE 53 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 1v2bB1 PHE 53 HB3 -0.00 0.02 0.09 -0.04 3.06 3.12 1v2bB1 PHE 53 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 1v2bB1 PHE 53 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1v2bB1 PHE 53 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1v2bB1 ASP 54 H -0.03 0.34 -0.36 -0.55 8.40 7.80 1v2bB1 ASP 54 HA 0.00 0.09 0.61 -0.75 4.63 4.58 1v2bB1 ASP 54 HB2 0.07 0.15 -0.21 -0.04 2.71 2.68 1v2bB1 ASP 54 HB3 0.03 -0.03 0.09 -0.04 2.70 2.74 1v2bB1 ALA 55 H -0.06 0.18 0.04 -0.55 8.40 8.02 1v2bB1 ALA 55 HA -0.17 0.20 0.31 -0.75 4.34 3.92 1v2bB1 ALA 55 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 1v2bB1 THR 56 H -0.04 -0.04 -0.46 -0.55 8.28 7.19 1v2bB1 THR 56 HA -0.02 0.14 0.40 -0.75 4.39 4.15 1v2bB1 THR 56 HB 0.02 -0.08 -0.04 -0.04 4.32 4.17 1v2bB1 THR 56 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1v2bB1 SER 57 H -0.12 0.35 -0.17 -0.55 8.46 7.98 1v2bB1 SER 57 HA -0.00 0.39 1.02 -0.75 4.49 5.15 1v2bB1 SER 57 HB2 -0.22 0.04 0.31 -0.04 3.95 4.04 1v2bB1 SER 57 HB3 -0.19 -0.00 0.13 -0.04 3.93 3.83 1v2bB1 ASN 58 H -0.02 0.49 0.34 -0.55 8.53 8.79 1v2bB1 ASN 58 HA -0.56 0.08 0.86 -0.75 4.76 4.38 1v2bB1 ASN 58 HB2 -0.03 0.09 0.14 -0.04 2.88 3.04 1v2bB1 ASN 58 HB3 -0.18 0.10 -0.23 -0.04 2.79 2.44 1v2bB1 ASN 58 HD21 0.03 -0.09 -0.11 -0.04 7.03 6.83 1v2bB1 ASN 58 HD22 -0.05 0.37 -0.15 -0.04 7.74 7.87 1v2bB1 VAL 59 H 0.28 0.62 0.43 -0.55 8.24 9.02 1v2bB1 VAL 59 HA 0.19 0.34 1.05 -0.75 4.13 4.96 1v2bB1 VAL 59 HB 0.42 0.00 0.05 -0.04 2.12 2.56 1v2bB1 VAL 59 HG13 0.39 -0.02 -0.01 -0.04 0.97 1.28 1v2bB1 VAL 59 HG23 0.12 0.00 -0.19 -0.04 0.95 0.85 1v2bB1 ILE 60 H 0.03 0.66 0.39 -0.55 8.25 8.78 1v2bB1 ILE 60 HA 0.09 0.29 0.96 -0.75 4.18 4.76 1v2bB1 ILE 60 HB 0.05 0.03 0.15 -0.04 1.89 2.07 1v2bB1 ILE 60 HG12 -0.40 0.01 -0.03 -0.04 1.49 1.03 1v2bB1 ILE 60 HG13 -0.16 0.06 0.19 -0.04 1.21 1.26 1v2bB1 ILE 60 HG23 0.20 -0.01 -0.04 -0.04 0.93 1.04 1v2bB1 ILE 60 HD13 -0.27 -0.01 -0.30 -0.04 0.88 0.26 1v2bB1 VAL 61 H 0.01 0.41 0.32 -0.55 8.24 8.43 1v2bB1 VAL 61 HA -0.26 0.39 0.95 -0.75 4.13 4.46 1v2bB1 VAL 61 HB -0.13 -0.11 0.06 -0.04 2.12 1.90 1v2bB1 VAL 61 HG13 -0.74 0.00 -0.19 -0.04 0.97 0.00 1v2bB1 VAL 61 HG23 -0.16 -0.01 -0.18 -0.04 0.95 0.56 1v2bB1 ALA 62 H -0.16 0.75 0.32 -0.55 8.40 8.77 1v2bB1 ALA 62 HA -0.01 0.16 0.71 -0.75 4.34 4.45 1v2bB1 ALA 62 HB3 0.01 0.01 -0.17 -0.04 1.41 1.22 1v2bB1 ILE 63 H -0.02 0.65 0.24 -0.55 8.25 8.57 1v2bB1 ILE 63 HA -0.19 0.37 1.08 -0.75 4.18 4.69 1v2bB1 ILE 63 HB -0.04 -0.00 0.13 -0.04 1.89 1.93 1v2bB1 ILE 63 HG12 -0.20 0.02 -0.13 -0.04 1.49 1.14 1v2bB1 ILE 63 HG13 -0.03 -0.14 -0.37 -0.04 1.21 0.62 1v2bB1 ILE 63 HG23 -0.37 -0.00 -0.13 -0.04 0.93 0.39 1v2bB1 ILE 63 HD13 0.28 -0.01 -0.06 -0.04 0.88 1.05 1v2bB1 THR 64 H -0.10 0.52 0.33 -0.55 8.28 8.48 1v2bB1 THR 64 HA -0.02 0.18 0.93 -0.75 4.39 4.72 1v2bB1 THR 64 HB 0.02 0.08 0.07 -0.04 4.32 4.45 1v2bB1 THR 64 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 1v2bB1 PRO 65 HA -0.01 0.29 0.75 -0.51 4.44 4.97 1v2bB1 PRO 65 HB2 0.01 -0.04 0.00 -0.04 2.28 2.21 1v2bB1 PRO 65 HB3 0.00 0.06 0.14 -0.04 2.02 2.19 1v2bB1 PRO 65 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 1v2bB1 PRO 65 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 1v2bB1 PRO 65 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1v2bB1 PRO 65 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 1v2bB1 THR 66 H 0.01 0.77 0.23 -0.55 8.28 8.74 1v2bB1 THR 66 HA 0.03 0.09 0.51 -0.75 4.39 4.26 1v2bB1 THR 66 HB 0.10 0.14 -0.20 -0.04 4.32 4.31 1v2bB1 THR 66 HG23 0.05 0.02 -0.46 -0.04 1.22 0.79 1v2bB1 ASP 67 H -0.02 0.15 0.10 -0.55 8.40 8.08 1v2bB1 ASP 67 HA -0.01 0.19 0.74 -0.75 4.63 4.79 1v2bB1 ASP 67 HB2 -0.02 0.01 0.11 -0.04 2.71 2.76 1v2bB1 ASP 67 HB3 -0.02 0.02 0.06 -0.04 2.70 2.73 1v2bB1 LYS 68 H -0.06 -0.03 -0.19 -0.55 8.42 7.59 1v2bB1 LYS 68 HA -0.09 0.09 0.41 -0.75 4.32 3.98 1v2bB1 LYS 68 HB2 -0.11 0.02 -0.11 -0.04 1.87 1.64 1v2bB1 LYS 68 HB3 -0.16 -0.05 0.03 -0.04 1.79 1.58 1v2bB1 LYS 68 HG2 -0.25 0.04 -0.05 -0.04 1.46 1.16 1v2bB1 LYS 68 HG3 -0.24 -0.08 -0.02 -0.04 1.46 1.08 1v2bB1 LYS 68 HD2 -1.22 0.03 -0.09 -0.04 1.69 0.37 1v2bB1 LYS 68 HD3 -0.79 -0.03 -0.14 -0.04 1.68 0.68 1v2bB1 LYS 68 HE2 -1.15 0.04 -0.28 -0.04 2.99 1.56 1v2bB1 LYS 68 HE3 -0.43 0.03 -0.15 -0.04 2.99 2.40 1v2bB1 LYS 69 H -0.06 0.02 0.18 -0.55 8.42 8.01 1v2bB1 LYS 69 HA -0.02 0.21 0.84 -0.75 4.32 4.59 1v2bB1 LYS 69 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 1v2bB1 LYS 69 HB3 -0.02 0.02 0.08 -0.04 1.79 1.82 1v2bB1 LYS 69 HG2 -0.03 0.04 -0.15 -0.04 1.46 1.28 1v2bB1 LYS 69 HG3 -0.02 -0.00 -0.00 -0.04 1.46 1.39 1v2bB1 LYS 69 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 1v2bB1 LYS 69 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1v2bB1 LYS 69 HE2 -0.01 0.15 -0.07 -0.04 2.99 3.02 1v2bB1 LYS 69 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1v2bB1 SER 70 H -0.06 0.07 0.17 -0.55 8.46 8.09 1v2bB1 SER 70 HA -0.09 0.29 0.74 -0.75 4.49 4.67 1v2bB1 SER 70 HB2 -0.06 0.19 0.02 -0.04 3.95 4.06 1v2bB1 SER 70 HB3 -0.06 -0.04 0.05 -0.04 3.93 3.84 1v2bB1 ILE 71 H -0.21 0.26 0.20 -0.55 8.25 7.95 1v2bB1 ILE 71 HA -0.00 0.12 0.43 -0.75 4.18 3.97 1v2bB1 ILE 71 HB -0.39 -0.03 0.08 -0.04 1.89 1.51 1v2bB1 ILE 71 HG12 -0.82 0.07 -0.12 -0.04 1.49 0.58 1v2bB1 ILE 71 HG13 -0.85 -0.01 -0.06 -0.04 1.21 0.25 1v2bB1 ILE 71 HG23 -0.87 0.01 -0.15 -0.04 0.93 -0.12 1v2bB1 ILE 71 HD13 -0.87 0.01 -0.15 -0.04 0.88 -0.18 1v2bB1 THR 72 H -0.21 0.04 -0.24 -0.55 8.28 7.32 1v2bB1 THR 72 HA 0.01 0.26 0.41 -0.75 4.39 4.32 1v2bB1 THR 72 HB 0.06 0.05 0.06 -0.04 4.32 4.44 1v2bB1 THR 72 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1v2bB1 ASP 73 H -0.05 0.33 -0.47 -0.55 8.40 7.66 1v2bB1 ASP 73 HA -0.03 0.06 0.40 -0.75 4.63 4.30 1v2bB1 ASP 73 HB2 -0.19 0.15 0.08 -0.04 2.71 2.71 1v2bB1 ASP 73 HB3 -0.17 0.02 0.05 -0.04 2.70 2.57 1v2bB1 PHE 74 H 0.21 0.39 -0.41 -0.55 8.34 7.99 1v2bB1 PHE 74 HA 0.08 0.07 0.46 -0.75 4.62 4.48 1v2bB1 PHE 74 HB2 0.16 0.23 0.00 -0.04 3.15 3.51 1v2bB1 PHE 74 HB3 0.27 -0.06 -0.11 -0.04 3.06 3.11 1v2bB1 PHE 74 HD2 0.04 0.07 0.03 -0.04 7.28 7.38 1v2bB1 PHE 74 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.31 1v2bB1 PHE 74 HZ 0.15 0.01 -0.08 -0.04 7.32 7.36 1v2bB1 GLY 75 H 0.18 0.42 -0.41 -0.55 8.43 8.08 1v2bB1 GLY 75 HA2 0.12 0.03 0.26 -0.51 4.01 3.91 1v2bB1 GLY 75 HA3 0.15 0.09 0.81 -0.51 4.01 4.54 1v2bB1 SER 76 H 0.10 0.08 0.10 -0.55 8.46 8.20 1v2bB1 SER 76 HA 0.03 0.19 0.52 -0.75 4.49 4.47 1v2bB1 SER 76 HB2 -0.04 0.05 0.14 -0.04 3.95 4.06 1v2bB1 SER 76 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 1v2bB1 PRO 77 HA -0.10 0.12 0.44 -0.51 4.44 4.39 1v2bB1 PRO 77 HB2 -0.17 0.00 0.07 -0.04 2.28 2.14 1v2bB1 PRO 77 HB3 -0.25 0.10 0.08 -0.04 2.02 1.91 1v2bB1 PRO 77 HG2 -0.40 0.06 0.09 -0.04 2.03 1.74 1v2bB1 PRO 77 HG3 -1.62 0.08 0.12 -0.04 2.03 0.57 1v2bB1 PRO 77 HD2 -0.23 0.07 0.20 -0.04 3.68 3.68 1v2bB1 PRO 77 HD3 -0.53 0.18 0.19 -0.04 3.65 3.45 1v2bB1 GLU 78 H -0.05 0.10 -0.21 -0.55 8.60 7.90 1v2bB1 GLU 78 HA -0.01 0.12 0.40 -0.75 4.29 4.05 1v2bB1 GLU 78 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.02 1v2bB1 GLU 78 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 1v2bB1 GLU 78 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 1v2bB1 GLU 78 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 1v2bB1 GLN 79 H 0.05 0.00 -0.29 -0.55 8.47 7.69 1v2bB1 GLN 79 HA 0.04 0.07 0.47 -0.75 4.36 4.18 1v2bB1 GLN 79 HB2 0.13 -0.04 0.05 -0.04 2.15 2.25 1v2bB1 GLN 79 HB3 0.12 0.22 0.03 -0.04 2.02 2.34 1v2bB1 GLN 79 HG2 0.05 0.06 0.04 -0.04 2.40 2.51 1v2bB1 GLN 79 HG3 0.04 -0.10 0.02 -0.04 2.39 2.31 1v2bB1 GLN 79 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 1v2bB1 GLN 79 HE22 0.04 0.03 0.02 -0.04 7.69 7.73 1v2bB1 PHE 80 H 0.24 0.50 -0.34 -0.55 8.34 8.19 1v2bB1 PHE 80 HA -0.06 0.06 0.39 -0.75 4.62 4.26 1v2bB1 PHE 80 HB2 0.05 0.01 -0.08 -0.04 3.15 3.10 1v2bB1 PHE 80 HB3 0.05 0.08 0.07 -0.04 3.06 3.22 1v2bB1 PHE 80 HD2 -1.02 0.01 -0.10 -0.04 7.28 6.13 1v2bB1 PHE 80 HE2 -0.46 0.00 -0.16 -0.04 7.38 6.72 1v2bB1 PHE 80 HZ -0.24 0.04 -0.14 -0.04 7.32 6.94 1v2bB1 LEU 81 H -0.04 0.49 -0.18 -0.55 8.37 8.10 1v2bB1 LEU 81 HA -0.65 0.03 0.23 -0.75 4.35 3.21 1v2bB1 LEU 81 HB2 -0.08 0.01 0.01 -0.04 1.64 1.54 1v2bB1 LEU 81 HB3 -0.10 0.06 0.05 -0.04 1.64 1.61 1v2bB1 LEU 81 HG -0.16 0.02 -0.28 -0.04 1.64 1.17 1v2bB1 LEU 81 HD13 -0.22 -0.00 -0.12 -0.04 0.93 0.55 1v2bB1 LEU 81 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 1v2bB1 SER 82 H -0.11 0.40 -0.35 -0.55 8.46 7.85 1v2bB1 SER 82 HA -0.11 0.01 0.38 -0.75 4.49 4.02 1v2bB1 SER 82 HB2 -0.03 0.17 0.12 -0.04 3.95 4.17 1v2bB1 SER 82 HB3 -0.03 0.00 0.01 -0.04 3.93 3.86 1v2bB1 GLN 83 H -0.18 0.40 -0.43 -0.55 8.47 7.71 1v2bB1 GLN 83 HA -0.03 0.07 0.59 -0.75 4.36 4.24 1v2bB1 GLN 83 HB2 -0.01 0.14 0.12 -0.04 2.15 2.36 1v2bB1 GLN 83 HB3 0.13 -0.08 0.08 -0.04 2.02 2.12 1v2bB1 GLN 83 HG2 0.09 -0.06 0.02 -0.04 2.40 2.41 1v2bB1 GLN 83 HG3 0.07 0.04 -0.01 -0.04 2.39 2.45 1v2bB1 GLN 83 HE21 0.32 0.14 0.03 -0.04 6.97 7.42 1v2bB1 GLN 83 HE22 0.19 0.20 -0.10 -0.04 7.69 7.94 1v2bB1 VAL 84 H -0.47 0.37 -0.33 -0.55 8.24 7.27 1v2bB1 VAL 84 HA -0.46 0.16 0.83 -0.75 4.13 3.91 1v2bB1 VAL 84 HB -0.88 -0.07 0.15 -0.04 2.12 1.29 1v2bB1 VAL 84 HG13 -0.25 0.00 -0.15 -0.04 0.97 0.52 1v2bB1 VAL 84 HG23 -1.02 0.06 -0.07 -0.04 0.95 -0.12 1v2bB1 ASP 85 H -0.22 0.28 -0.29 -0.55 8.40 7.63 1v2bB1 ASP 85 HA -0.25 0.08 0.22 -0.75 4.63 3.93 1v2bB1 ASP 85 HB2 -0.09 -0.03 0.08 -0.04 2.71 2.63 1v2bB1 ASP 85 HB3 -0.13 0.08 0.08 -0.04 2.70 2.70 1v2bB1 TYR 86 H -0.29 0.07 -0.58 -0.55 8.29 6.93 1v2bB1 TYR 86 HA 0.00 0.27 0.56 -0.75 4.56 4.64 1v2bB1 TYR 86 HB2 0.04 0.01 0.07 -0.04 3.06 3.14 1v2bB1 TYR 86 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.98 1v2bB1 TYR 86 HD2 0.05 0.00 -0.17 -0.04 7.15 6.99 1v2bB1 TYR 86 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 1v2bB1 LEU 87 H -0.43 0.51 -0.21 -0.55 8.37 7.69 1v2bB1 LEU 87 HA 0.10 0.04 0.39 -0.75 4.35 4.13 1v2bB1 LEU 87 HB2 -0.25 0.05 -0.01 -0.04 1.64 1.38 1v2bB1 LEU 87 HB3 -0.19 -0.05 -0.05 -0.04 1.64 1.31 1v2bB1 LEU 87 HG -0.56 0.09 0.05 -0.04 1.64 1.18 1v2bB1 LEU 87 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.54 1v2bB1 LEU 87 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.54 1v2bB1 LEU 88 H -0.04 0.46 -0.49 -0.55 8.37 7.75 1v2bB1 LEU 88 HA 0.00 0.10 0.59 -0.75 4.35 4.28 1v2bB1 LEU 88 HB2 -0.04 0.18 -0.03 -0.04 1.64 1.70 1v2bB1 LEU 88 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 1v2bB1 LEU 88 HG -0.11 -0.03 -0.15 -0.04 1.64 1.32 1v2bB1 LEU 88 HD13 -0.07 -0.02 -0.12 -0.04 0.93 0.68 1v2bB1 LEU 88 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.53 1v2bB1 GLY 89 H 0.09 0.32 -0.40 -0.55 8.43 7.90 1v2bB1 GLY 89 HA2 0.03 0.00 0.16 -0.51 4.01 3.70 1v2bB1 GLY 89 HA3 0.01 0.13 0.69 -0.51 4.01 4.33 1v2bB1 ARG 90 H -0.00 0.10 0.05 -0.55 8.46 8.06 1v2bB1 ARG 90 HA 0.01 0.09 0.20 -0.75 4.34 3.88 1v2bB1 VAL 108 HA -0.02 -0.10 0.29 -0.75 4.13 3.54 1v2bB1 VAL 108 HB -0.02 0.06 0.10 -0.04 2.12 2.22 1v2bB1 VAL 108 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.67 1v2bB1 VAL 108 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1v2bB1 ALA 109 H -0.02 0.43 0.39 -0.55 8.40 8.65 1v2bB1 ALA 109 HA -0.02 0.17 0.79 -0.75 4.34 4.52 1v2bB1 ALA 109 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1v2bB1 ILE 110 H -0.03 0.41 0.23 -0.55 8.25 8.31 1v2bB1 ILE 110 HA -0.03 0.16 0.83 -0.75 4.18 4.39 1v2bB1 ILE 110 HB -0.04 -0.06 0.10 -0.04 1.89 1.85 1v2bB1 ILE 110 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 1v2bB1 ILE 110 HG13 -0.02 0.01 -0.46 -0.04 1.21 0.69 1v2bB1 ILE 110 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 1v2bB1 ILE 110 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1v2bB1 ALA 111 H -0.03 0.24 0.05 -0.55 8.40 8.12 1v2bB1 ALA 111 HA -0.06 0.26 0.83 -0.75 4.34 4.61 1v2bB1 ALA 111 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 1v2bB1 ASN 112 H -0.06 0.69 0.25 -0.55 8.53 8.87 1v2bB1 ASN 112 HA -0.03 0.17 1.00 -0.75 4.76 5.15 1v2bB1 ASN 112 HB2 -0.04 -0.07 0.11 -0.04 2.88 2.83 1v2bB1 ASN 112 HB3 -0.02 0.07 -0.04 -0.04 2.79 2.75 1v2bB1 ASN 112 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 1v2bB1 ASN 112 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.61 1v2bB1 VAL 113 H -0.03 0.18 0.12 -0.55 8.24 7.96 1v2bB1 VAL 113 HA -0.02 0.19 0.90 -0.75 4.13 4.45 1v2bB1 VAL 113 HB -0.02 -0.03 0.13 -0.04 2.12 2.16 1v2bB1 VAL 113 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1v2bB1 VAL 113 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1v2bB1 LEU 114 H -0.01 0.62 0.32 -0.55 8.37 8.75 1v2bB1 LEU 114 HA 0.01 0.09 0.54 -0.75 4.35 4.24 1v2bB1 LEU 114 HB2 0.03 -0.06 0.08 -0.04 1.64 1.65 1v2bB1 LEU 114 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1v2bB1 LEU 114 HG -0.02 0.07 -0.07 -0.04 1.64 1.58 1v2bB1 LEU 114 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1v2bB1 LEU 114 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1v2bB1 GLU 115 H 0.02 0.21 0.28 -0.55 8.60 8.56 1v2bB1 GLU 115 HA 0.01 0.18 0.78 -0.75 4.29 4.50 1v2bB1 GLU 115 HB2 0.04 -0.06 -0.01 -0.04 2.09 2.02 1v2bB1 GLU 115 HB3 0.02 0.08 0.08 -0.04 1.99 2.14 1v2bB1 GLU 115 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1v2bB1 GLU 115 HG3 0.02 0.22 -0.20 -0.04 2.34 2.35 1v2bB1 THR 116 H 0.01 0.23 0.23 -0.55 8.28 8.20 1v2bB1 THR 116 HA 0.04 0.28 0.80 -0.75 4.39 4.75 1v2bB1 THR 116 HB -0.05 0.11 0.31 -0.04 4.32 4.65 1v2bB1 THR 116 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.01 1v2bB1 SER 117 H 0.10 0.60 0.43 -0.55 8.46 9.05 1v2bB1 SER 117 HA 0.05 0.07 0.57 -0.75 4.49 4.43 1v2bB1 SER 117 HB2 0.01 0.05 -0.12 -0.04 3.95 3.85 1v2bB1 SER 117 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.88 1v2bB1 THR 118 H 0.12 0.24 0.27 -0.55 8.28 8.36 1v2bB1 THR 118 HA 0.38 0.33 0.82 -0.75 4.39 5.17 1v2bB1 THR 118 HB 0.30 0.11 0.27 -0.04 4.32 4.96 1v2bB1 THR 118 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1v2bB1 ALA 119 H 0.34 0.50 0.42 -0.55 8.40 9.11 1v2bB1 ALA 119 HA 0.13 0.11 0.70 -0.75 4.34 4.53 1v2bB1 ALA 119 HB3 0.18 0.03 -0.03 -0.04 1.41 1.55 1v2bB1 GLU 120 H 0.09 0.22 0.17 -0.55 8.60 8.53 1v2bB1 GLU 120 HA 0.17 0.42 0.96 -0.75 4.29 5.09 1v2bB1 GLU 120 HB2 0.06 -0.02 0.13 -0.04 2.09 2.21 1v2bB1 GLU 120 HB3 0.06 -0.06 -0.06 -0.04 1.99 1.88 1v2bB1 GLU 120 HG2 0.07 0.05 -0.13 -0.04 2.34 2.29 1v2bB1 GLU 120 HG3 0.08 -0.04 -0.24 -0.04 2.34 2.10 1v2bB1 VAL 121 H 0.23 0.72 0.22 -0.55 8.24 8.86 1v2bB1 VAL 121 HA 0.02 0.11 0.92 -0.75 4.13 4.44 1v2bB1 VAL 121 HB -0.02 0.04 0.08 -0.04 2.12 2.18 1v2bB1 VAL 121 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.84 1v2bB1 VAL 121 HG23 -0.15 0.02 -0.20 -0.04 0.95 0.58 1v2bB1 GLY 122 H 0.02 0.17 0.13 -0.55 8.43 8.20 1v2bB1 GLY 122 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1v2bB1 GLY 122 HA3 0.02 0.15 0.42 -0.51 4.01 4.10 1v2bB1 GLY 123 H 0.03 0.04 -0.20 -0.55 8.43 7.76 1v2bB1 GLY 123 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 1v2bB1 GLY 123 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 1v2bB1 LYS 124 H 0.07 0.23 -0.49 -0.55 8.42 7.68 1v2bB1 LYS 124 HA -0.04 0.14 0.99 -0.75 4.32 4.66 1v2bB1 LYS 124 HB2 0.06 0.15 0.10 -0.04 1.87 2.14 1v2bB1 LYS 124 HB3 -0.19 0.00 0.08 -0.04 1.79 1.64 1v2bB1 LYS 124 HG2 -0.01 0.16 -0.22 -0.04 1.46 1.35 1v2bB1 LYS 124 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 1v2bB1 LYS 124 HD2 -0.04 0.05 0.05 -0.04 1.69 1.70 1v2bB1 LYS 124 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.60 1v2bB1 LYS 124 HE2 -0.09 -0.06 0.13 -0.04 2.99 2.93 1v2bB1 LYS 124 HE3 -0.15 -0.06 0.20 -0.04 2.99 2.95 1v2bB1 GLN 125 H -0.11 0.11 0.28 -0.55 8.47 8.20 1v2bB1 GLN 125 HA 0.08 0.31 1.01 -0.75 4.36 5.00 1v2bB1 GLN 125 HB2 -0.13 -0.17 0.23 -0.04 2.15 2.04 1v2bB1 GLN 125 HB3 -0.06 0.05 0.08 -0.04 2.02 2.06 1v2bB1 GLN 125 HG2 0.04 0.05 0.01 -0.04 2.40 2.45 1v2bB1 GLN 125 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.26 1v2bB1 GLN 125 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 1v2bB1 GLN 125 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 1v2bB1 TYR 126 H 0.22 0.60 0.49 -0.55 8.29 9.06 1v2bB1 TYR 126 HA -0.18 0.30 1.12 -0.75 4.56 5.05 1v2bB1 TYR 126 HB2 0.06 -0.12 0.11 -0.04 3.06 3.07 1v2bB1 TYR 126 HB3 -0.45 0.10 0.02 -0.04 2.98 2.60 1v2bB1 TYR 126 HD2 -0.01 0.03 -0.13 -0.04 7.15 6.99 1v2bB1 TYR 126 HE2 -0.07 0.05 -0.04 -0.04 6.85 6.75 1v2bB1 TYR 127 H -0.18 0.67 0.44 -0.55 8.29 8.67 1v2bB1 TYR 127 HA -0.08 0.21 1.12 -0.75 4.56 5.07 1v2bB1 TYR 127 HB2 -0.36 0.02 0.15 -0.04 3.06 2.84 1v2bB1 TYR 127 HB3 -0.14 0.02 0.01 -0.04 2.98 2.82 1v2bB1 TYR 127 HD2 -0.14 0.10 -0.08 -0.04 7.15 6.99 1v2bB1 TYR 127 HE2 0.03 0.08 -0.25 -0.04 6.85 6.67 1v2bB1 TYR 128 H 0.15 0.53 0.41 -0.55 8.29 8.84 1v2bB1 TYR 128 HA 0.08 0.46 1.10 -0.75 4.56 5.45 1v2bB1 TYR 128 HB2 0.04 -0.16 0.03 -0.04 3.06 2.93 1v2bB1 TYR 128 HB3 0.05 0.04 -0.01 -0.04 2.98 3.02 1v2bB1 TYR 128 HD2 0.08 0.01 -0.30 -0.04 7.15 6.90 1v2bB1 TYR 128 HE2 0.07 0.04 -0.13 -0.04 6.85 6.79 1v2bB1 LEU 129 H 0.13 0.69 0.40 -0.55 8.37 9.04 1v2bB1 LEU 129 HA 0.06 0.21 0.98 -0.75 4.35 4.86 1v2bB1 LEU 129 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 1v2bB1 LEU 129 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 1v2bB1 LEU 129 HG 0.02 0.05 -0.16 -0.04 1.64 1.51 1v2bB1 LEU 129 HD13 0.15 0.01 -0.21 -0.04 0.93 0.83 1v2bB1 LEU 129 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 1v2bB1 SER 130 H 0.04 0.56 0.39 -0.55 8.46 8.90 1v2bB1 SER 130 HA 0.04 0.35 1.14 -0.75 4.49 5.27 1v2bB1 SER 130 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1v2bB1 SER 130 HB3 0.08 0.01 0.07 -0.04 3.93 4.05 1v2bB1 ILE 131 H -0.04 0.79 0.42 -0.55 8.25 8.87 1v2bB1 ILE 131 HA -0.05 0.24 1.14 -0.75 4.18 4.76 1v2bB1 ILE 131 HB -0.06 -0.02 -0.02 -0.04 1.89 1.75 1v2bB1 ILE 131 HG12 -0.05 0.01 -0.22 -0.04 1.49 1.19 1v2bB1 ILE 131 HG13 -0.03 -0.08 -0.80 -0.04 1.21 0.27 1v2bB1 ILE 131 HG23 -0.07 0.01 -0.28 -0.04 0.93 0.54 1v2bB1 ILE 131 HD13 -0.04 0.02 -0.25 -0.04 0.88 0.57 1v2bB1 LEU 132 H -0.09 0.58 0.36 -0.55 8.37 8.68 1v2bB1 LEU 132 HA -0.28 0.36 1.08 -0.75 4.35 4.76 1v2bB1 LEU 132 HB2 -0.16 -0.04 0.07 -0.04 1.64 1.47 1v2bB1 LEU 132 HB3 -0.11 -0.05 0.18 -0.04 1.64 1.61 1v2bB1 LEU 132 HG -0.20 0.05 -0.20 -0.04 1.64 1.24 1v2bB1 LEU 132 HD13 -0.61 0.04 -0.06 -0.04 0.93 0.26 1v2bB1 LEU 132 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.69 1v2bB1 THR 133 H -0.20 0.58 0.35 -0.55 8.28 8.46 1v2bB1 THR 133 HA -0.08 0.37 1.17 -0.75 4.39 5.09 1v2bB1 THR 133 HB -0.06 0.08 0.13 -0.04 4.32 4.42 1v2bB1 THR 133 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 1v2bB1 ARG 134 H -0.06 0.65 0.41 -0.55 8.46 8.91 1v2bB1 ARG 134 HA -0.06 0.17 0.90 -0.75 4.34 4.59 1v2bB1 ARG 134 HB2 -0.04 -0.08 0.10 -0.04 1.90 1.84 1v2bB1 ARG 134 HB3 -0.03 0.16 0.02 -0.04 1.80 1.91 1v2bB1 ARG 134 HG2 -0.07 0.02 -0.03 -0.04 1.67 1.56 1v2bB1 ARG 134 HG3 -0.08 -0.05 -0.31 -0.04 1.67 1.20 1v2bB1 ARG 134 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1v2bB1 ARG 134 HD3 -0.02 0.05 -0.04 -0.04 3.22 3.16 1v2bB1 THR 135 H -0.03 0.26 0.17 -0.55 8.28 8.13 1v2bB1 THR 135 HA -0.02 0.09 0.96 -0.75 4.39 4.67 1v2bB1 THR 135 HB -0.02 -0.08 0.19 -0.04 4.32 4.38 1v2bB1 THR 135 HG23 -0.02 0.05 -0.01 -0.04 1.22 1.20 1v2bB1 ALA 136 H -0.01 0.18 0.14 -0.55 8.40 8.17 1v2bB1 ALA 136 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1v2bB1 ALA 136 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1v2bB1 ASP 137 H -0.01 0.01 -0.38 -0.55 8.40 7.47 1v2bB1 ASP 137 HA -0.00 0.14 0.39 -0.75 4.63 4.41 1v2bB1 ASP 137 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.66 1v2bB1 ASP 137 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 1v2bB1 GLY 141 HA2 0.01 0.03 -0.08 -0.51 4.01 3.47 1v2bB1 GLY 141 HA3 0.04 -0.14 0.31 -0.51 4.01 3.71 1v2bB1 GLY 142 H 0.00 0.01 0.19 -0.55 8.43 8.09 1v2bB1 GLY 142 HA2 -0.11 0.24 0.77 -0.51 4.01 4.40 1v2bB1 GLY 142 HA3 -0.18 -0.03 0.38 -0.51 4.01 3.67 1v2bB1 LYS 143 H -0.20 0.71 0.44 -0.55 8.42 8.82 1v2bB1 LYS 143 HA -0.09 0.17 1.00 -0.75 4.32 4.65 1v2bB1 LYS 143 HB2 -0.10 -0.02 0.15 -0.04 1.87 1.86 1v2bB1 LYS 143 HB3 -0.07 0.03 -0.08 -0.04 1.79 1.63 1v2bB1 LYS 143 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1v2bB1 LYS 143 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.28 1v2bB1 LYS 143 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 1v2bB1 LYS 143 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 1v2bB1 LYS 143 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1v2bB1 LYS 143 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 1v2bB1 HIS 144 H -0.08 0.78 0.34 -0.55 8.41 8.91 1v2bB1 HIS 144 HA -0.43 0.20 1.00 -0.75 4.63 4.65 1v2bB1 HIS 144 HB2 -1.04 -0.02 0.22 -0.04 3.26 2.38 1v2bB1 HIS 144 HB3 -1.72 -0.03 0.07 -0.04 3.20 1.48 1v2bB1 HIS 144 HD2 -0.27 0.23 -0.13 -0.04 6.97 6.75 1v2bB1 HIS 144 HE1 -0.16 -0.02 -0.04 -0.04 7.75 7.48 1v2bB1 GLN 145 H -0.16 0.73 0.46 -0.55 8.47 8.96 1v2bB1 GLN 145 HA -0.01 0.34 1.17 -0.75 4.36 5.11 1v2bB1 GLN 145 HB2 -0.06 -0.09 0.02 -0.04 2.15 1.98 1v2bB1 GLN 145 HB3 -0.03 0.08 0.01 -0.04 2.02 2.03 1v2bB1 GLN 145 HG2 -0.05 -0.02 -0.40 -0.04 2.40 1.89 1v2bB1 GLN 145 HG3 -0.10 0.04 -0.25 -0.04 2.39 2.03 1v2bB1 GLN 145 HE21 -0.01 0.10 -0.09 -0.04 6.97 6.93 1v2bB1 GLN 145 HE22 -0.06 -0.08 -0.10 -0.04 7.69 7.41 1v2bB1 LEU 146 H 0.05 0.76 0.45 -0.55 8.37 9.08 1v2bB1 LEU 146 HA 0.05 0.26 1.10 -0.75 4.35 5.00 1v2bB1 LEU 146 HB2 0.12 -0.08 -0.09 -0.04 1.64 1.56 1v2bB1 LEU 146 HB3 0.11 -0.03 0.10 -0.04 1.64 1.77 1v2bB1 LEU 146 HG 0.10 0.07 0.09 -0.04 1.64 1.85 1v2bB1 LEU 146 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.91 1v2bB1 LEU 146 HD23 0.17 0.00 -0.19 -0.04 0.89 0.83 1v2bB1 VAL 147 H 0.05 0.60 0.37 -0.55 8.24 8.71 1v2bB1 VAL 147 HA -0.02 0.39 1.20 -0.75 4.13 4.94 1v2bB1 VAL 147 HB 0.03 -0.11 0.11 -0.04 2.12 2.11 1v2bB1 VAL 147 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 1v2bB1 VAL 147 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1v2bB1 THR 148 H -0.05 0.76 0.48 -0.55 8.28 8.91 1v2bB1 THR 148 HA -0.10 0.32 1.07 -0.75 4.39 4.91 1v2bB1 THR 148 HB 0.00 -0.07 0.23 -0.04 4.32 4.44 1v2bB1 THR 148 HG23 0.08 0.01 -0.02 -0.04 1.22 1.26 1v2bB1 ALA 149 H -0.17 0.53 0.40 -0.55 8.40 8.61 1v2bB1 ALA 149 HA -0.04 0.37 1.01 -0.75 4.34 4.92 1v2bB1 ALA 149 HB3 -0.35 -0.03 -0.01 -0.04 1.41 0.99 1v2bB1 THR 150 H -0.02 0.66 0.43 -0.55 8.28 8.80 1v2bB1 THR 150 HA -0.35 0.02 0.72 -0.75 4.39 4.04 1v2bB1 THR 150 HB -0.78 0.05 -0.09 -0.04 4.32 3.47 1v2bB1 THR 150 HG23 -0.18 -0.01 -0.17 -0.04 1.22 0.82 1v2bB1 VAL 151 H -0.18 0.18 0.26 -0.55 8.24 7.95 1v2bB1 VAL 151 HA 0.12 0.37 1.08 -0.75 4.13 4.94 1v2bB1 VAL 151 HB -0.05 -0.25 -0.21 -0.04 2.12 1.57 1v2bB1 VAL 151 HG13 0.02 0.00 -0.57 -0.04 0.97 0.39 1v2bB1 VAL 151 HG23 0.08 -0.00 -0.36 -0.04 0.95 0.63 1v2bB1 ASN 152 H 0.22 0.71 0.27 -0.55 8.53 9.18 1v2bB1 ASN 152 HA 0.03 0.07 0.54 -0.75 4.76 4.64 1v2bB1 ASN 152 HB2 -0.07 0.06 -0.17 -0.04 2.88 2.66 1v2bB1 ASN 152 HB3 0.05 0.03 -0.04 -0.04 2.79 2.79 1v2bB1 ASN 152 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1v2bB1 ASN 152 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 1v2bB1 ASP 153 H 0.04 0.17 0.17 -0.55 8.40 8.23 1v2bB1 ASP 153 HA 0.04 0.02 0.37 -0.75 4.63 4.31 1v2bB1 ASP 153 HB2 0.13 0.10 -0.25 -0.04 2.71 2.64 1v2bB1 ASP 153 HB3 0.07 0.03 0.21 -0.04 2.70 2.96 1v2bB1 GLY 154 H 0.04 0.05 -0.20 -0.55 8.43 7.78 1v2bB1 GLY 154 HA2 0.02 0.16 0.31 -0.51 4.01 3.98 1v2bB1 GLY 154 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 1v2bB1 LYS 155 H 0.08 0.27 -0.27 -0.55 8.42 7.95 1v2bB1 LYS 155 HA -0.04 0.22 1.06 -0.75 4.32 4.80 1v2bB1 LYS 155 HB2 -0.05 0.10 -0.01 -0.04 1.87 1.87 1v2bB1 LYS 155 HB3 -0.44 -0.00 -0.10 -0.04 1.79 1.21 1v2bB1 LYS 155 HG2 -0.07 -0.02 -0.19 -0.04 1.46 1.13 1v2bB1 LYS 155 HG3 -0.00 0.04 -0.46 -0.04 1.46 1.00 1v2bB1 LYS 155 HD2 -0.11 -0.02 -0.10 -0.04 1.69 1.42 1v2bB1 LYS 155 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 1v2bB1 LYS 155 HE2 0.17 0.07 -0.06 -0.04 2.99 3.14 1v2bB1 LYS 155 HE3 0.18 -0.06 -0.05 -0.04 2.99 3.01 1v2bB1 LEU 156 H -0.04 0.76 0.25 -0.55 8.37 8.80 1v2bB1 LEU 156 HA 0.10 0.10 0.93 -0.75 4.35 4.72 1v2bB1 LEU 156 HB2 0.20 -0.08 -0.03 -0.04 1.64 1.68 1v2bB1 LEU 156 HB3 0.09 0.04 0.08 -0.04 1.64 1.81 1v2bB1 LEU 156 HG 0.10 0.04 -0.38 -0.04 1.64 1.35 1v2bB1 LEU 156 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 1v2bB1 LEU 156 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.99 1v2bB1 TYR 157 H 0.24 0.71 0.36 -0.55 8.29 9.04 1v2bB1 TYR 157 HA 0.04 0.24 0.97 -0.75 4.56 5.06 1v2bB1 TYR 157 HB2 0.15 -0.05 0.13 -0.04 3.06 3.24 1v2bB1 TYR 157 HB3 0.38 0.00 -0.10 -0.04 2.98 3.22 1v2bB1 TYR 157 HD2 0.11 0.01 -0.15 -0.04 7.15 7.08 1v2bB1 TYR 157 HE2 0.16 0.13 -0.06 -0.04 6.85 7.04 1v2bB1 ILE 158 H -0.06 0.70 0.35 -0.55 8.25 8.70 1v2bB1 ILE 158 HA -0.12 0.29 1.15 -0.75 4.18 4.74 1v2bB1 ILE 158 HB -0.06 -0.02 0.11 -0.04 1.89 1.88 1v2bB1 ILE 158 HG12 0.18 0.00 -0.10 -0.04 1.49 1.53 1v2bB1 ILE 158 HG13 0.07 -0.07 -0.45 -0.04 1.21 0.72 1v2bB1 ILE 158 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 1v2bB1 ILE 158 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.77 1v2bB1 CYS 159 H -0.40 0.77 0.40 -0.55 8.50 8.72 1v2bB1 CYS 159 HA -0.41 0.30 1.14 -0.75 4.58 4.85 1v2bB1 CYS 159 HB2 -1.76 -0.06 0.03 -0.04 2.97 1.14 1v2bB1 CYS 159 HB3 -0.56 -0.01 0.24 -0.04 2.97 2.59 1v2bB1 LYS 160 H -0.15 0.57 0.32 -0.55 8.42 8.61 1v2bB1 LYS 160 HA -0.06 0.39 1.16 -0.75 4.32 5.06 1v2bB1 LYS 160 HB2 -0.17 -0.04 -0.07 -0.04 1.87 1.55 1v2bB1 LYS 160 HB3 -0.23 -0.06 0.09 -0.04 1.79 1.56 1v2bB1 LYS 160 HG2 -0.06 0.00 -0.27 -0.04 1.46 1.10 1v2bB1 LYS 160 HG3 -0.06 0.02 -0.07 -0.04 1.46 1.32 1v2bB1 LYS 160 HD2 -0.08 -0.03 -0.14 -0.04 1.69 1.40 1v2bB1 LYS 160 HD3 -0.18 -0.06 -0.10 -0.04 1.68 1.30 1v2bB1 LYS 160 HE2 -0.19 0.30 0.02 -0.04 2.99 3.09 1v2bB1 LYS 160 HE3 -0.52 -0.09 -0.06 -0.04 2.99 2.28 1v2bB1 ALA 161 H 0.05 0.53 0.44 -0.55 8.40 8.87 1v2bB1 ALA 161 HA 0.17 0.35 1.29 -0.75 4.34 5.40 1v2bB1 ALA 161 HB3 0.21 -0.01 0.22 -0.04 1.41 1.80 1v2bB1 GLN 162 H 0.22 0.59 0.51 -0.55 8.47 9.25 1v2bB1 GLN 162 HA 0.10 0.30 0.98 -0.75 4.36 4.99 1v2bB1 GLN 162 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1v2bB1 GLN 162 HB3 0.04 -0.01 -0.18 -0.04 2.02 1.83 1v2bB1 GLN 162 HG2 0.07 0.00 -0.06 -0.04 2.40 2.37 1v2bB1 GLN 162 HG3 0.06 0.15 0.02 -0.04 2.39 2.58 1v2bB1 GLN 162 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.81 1v2bB1 GLN 162 HE22 0.02 0.35 0.04 -0.04 7.69 8.06 1v2bB1 ALA 163 H 0.10 0.52 0.40 -0.55 8.40 8.86 1v2bB1 ALA 163 HA 0.14 0.12 0.39 -0.75 4.34 4.23 1v2bB1 ALA 163 HB3 0.35 -0.01 0.02 -0.04 1.41 1.72 1v2bB1 GLY 164 H 0.12 0.05 -0.02 -0.55 8.43 8.04 1v2bB1 GLY 164 HA2 0.11 0.36 0.81 -0.51 4.01 4.78 1v2bB1 GLY 164 HA3 0.11 0.00 0.33 -0.51 4.01 3.94 1v2bB1 ASP 165 H 0.16 0.38 0.20 -0.55 8.40 8.58 1v2bB1 ASP 165 HA 0.35 0.08 0.37 -0.75 4.63 4.67 1v2bB1 ASP 165 HB2 0.13 0.02 0.17 -0.04 2.71 2.99 1v2bB1 ASP 165 HB3 0.18 0.02 0.03 -0.04 2.70 2.89 1v2bB1 LYS 166 H 0.16 0.09 -0.27 -0.55 8.42 7.85 1v2bB1 LYS 166 HA 0.17 0.11 0.31 -0.75 4.32 4.16 1v2bB1 LYS 166 HB2 0.10 0.03 0.09 -0.04 1.87 2.05 1v2bB1 LYS 166 HB3 0.10 0.01 0.07 -0.04 1.79 1.92 1v2bB1 LYS 166 HG2 0.12 -0.08 -0.07 -0.04 1.46 1.39 1v2bB1 LYS 166 HG3 0.13 0.03 -0.23 -0.04 1.46 1.35 1v2bB1 LYS 166 HD2 0.07 0.00 -0.03 -0.04 1.69 1.69 1v2bB1 LYS 166 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 1v2bB1 LYS 166 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1v2bB1 LYS 166 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1v2bB1 ARG 167 H 0.27 0.44 -0.48 -0.55 8.46 8.14 1v2bB1 ARG 167 HA 0.45 0.17 0.76 -0.75 4.34 4.97 1v2bB1 ARG 167 HB2 0.22 -0.05 0.04 -0.04 1.90 2.07 1v2bB1 ARG 167 HB3 0.22 -0.01 0.17 -0.04 1.80 2.14 1v2bB1 ARG 167 HG2 0.26 0.02 0.03 -0.04 1.67 1.93 1v2bB1 ARG 167 HG3 0.23 0.02 -0.36 -0.04 1.67 1.52 1v2bB1 ARG 167 HD2 0.12 -0.06 -0.03 -0.04 3.22 3.21 1v2bB1 ARG 167 HD3 0.16 0.01 0.04 -0.04 3.22 3.39 1v2bB1 TRP 168 H 0.39 0.54 -0.31 -0.55 7.97 8.04 1v2bB1 TRP 168 HA -0.13 0.06 0.79 -0.75 4.62 4.58 1v2bB1 TRP 168 HB2 -0.28 0.09 -0.15 -0.04 3.23 2.85 1v2bB1 TRP 168 HB3 -0.22 0.04 0.21 -0.04 3.23 3.22 1v2bB1 TRP 168 HD1 -0.27 -0.00 -0.00 -0.04 7.22 6.91 1v2bB1 TRP 168 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.04 1v2bB1 TRP 168 HE3 -0.06 0.09 -0.03 -0.04 7.59 7.55 1v2bB1 TRP 168 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.36 1v2bB1 TRP 168 HZ3 0.05 0.01 0.01 -0.04 7.13 7.16 1v2bB1 TRP 168 HH2 0.03 -0.01 -0.06 -0.04 7.19 7.11 1v2bB1 PHE 169 H -0.55 0.26 -0.12 -0.55 8.34 7.38 1v2bB1 PHE 169 HA -0.17 0.14 0.58 -0.75 4.62 4.41 1v2bB1 PHE 169 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1v2bB1 PHE 169 HB3 -0.00 0.16 -0.17 -0.04 3.06 3.00 1v2bB1 PHE 169 HD2 0.02 0.11 -0.38 -0.04 7.28 6.99 1v2bB1 PHE 169 HE2 0.05 0.08 -0.02 -0.04 7.38 7.45 1v2bB1 PHE 169 HZ 0.06 0.00 -0.05 -0.04 7.32 7.29 1v2bB1 LYS 170 H 0.06 0.20 0.12 -0.55 8.42 8.24 1v2bB1 LYS 170 HA -0.17 -0.06 0.43 -0.75 4.32 3.76 1v2bB1 LYS 170 HB2 -0.03 0.03 0.15 -0.04 1.87 1.97 1v2bB1 LYS 170 HB3 0.04 0.05 0.16 -0.04 1.79 2.00 1v2bB1 GLY 171 H -0.18 0.04 0.24 -0.55 8.43 7.98 1v2bB1 GLY 171 HA2 -0.10 0.01 0.39 -0.51 4.01 3.81 1v2bB1 GLY 171 HA3 -0.00 0.26 0.82 -0.51 4.01 4.57 1v2bB1 ALA 172 H -0.49 0.57 0.02 -0.55 8.40 7.96 1v2bB1 ALA 172 HA -0.05 0.21 0.99 -0.75 4.34 4.73 1v2bB1 ALA 172 HB3 -0.72 0.03 0.01 -0.04 1.41 0.69 1v2bB1 LYS 173 H -0.44 0.09 0.15 -0.55 8.42 7.66 1v2bB1 LYS 173 HA -0.39 0.20 0.41 -0.75 4.32 3.79 1v2bB1 LYS 173 HB2 -0.50 -0.05 0.06 -0.04 1.87 1.34 1v2bB1 LYS 173 HB3 -0.77 0.04 0.03 -0.04 1.79 1.05 1v2bB1 LYS 173 HG2 -2.20 0.07 -0.01 -0.04 1.46 -0.72 1v2bB1 LYS 173 HG3 -0.86 0.04 -0.10 -0.04 1.46 0.50 1v2bB1 LYS 173 HD2 -0.64 -0.02 -0.08 -0.04 1.69 0.91 1v2bB1 LYS 173 HD3 -1.49 0.05 -0.07 -0.04 1.68 0.13 1v2bB1 LYS 173 HE2 -1.65 0.08 -0.26 -0.04 2.99 1.12 1v2bB1 LYS 173 HE3 -0.60 -0.13 -0.30 -0.04 2.99 1.93 1v2bB1 LYS 174 H -0.30 0.11 -0.35 -0.55 8.42 7.32 1v2bB1 LYS 174 HA -0.12 -0.05 0.37 -0.75 4.32 3.77 1v2bB1 LYS 174 HB2 -0.14 0.02 0.02 -0.04 1.87 1.73 1v2bB1 LYS 174 HB3 -0.21 0.00 0.02 -0.04 1.79 1.56 1v2bB1 LYS 174 HG2 -0.62 0.03 -0.14 -0.04 1.46 0.69 1v2bB1 LYS 174 HG3 -1.04 0.08 -0.24 -0.04 1.46 0.21 1v2bB1 LYS 174 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1v2bB1 LYS 174 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.39 1v2bB1 LYS 174 HE2 -0.48 0.16 0.03 -0.04 2.99 2.66 1v2bB1 LYS 174 HE3 -0.67 -0.00 -0.05 -0.04 2.99 2.24 1v2bB1 PHE 175 H -0.19 0.45 -0.39 -0.55 8.34 7.66 1v2bB1 PHE 175 HA 0.05 0.05 0.40 -0.75 4.62 4.37 1v2bB1 PHE 175 HB2 0.10 0.17 0.11 -0.04 3.15 3.48 1v2bB1 PHE 175 HB3 -0.18 -0.00 0.10 -0.04 3.06 2.94 1v2bB1 PHE 175 HD2 -0.45 0.07 0.10 -0.04 7.28 6.97 1v2bB1 PHE 175 HE2 -0.42 0.08 0.08 -0.04 7.38 7.08 1v2bB1 PHE 175 HZ -0.17 0.01 0.05 -0.04 7.32 7.16 1v2bB1 VAL 176 H 0.24 0.32 -0.25 -0.55 8.24 8.01 1v2bB1 VAL 176 HA 0.32 0.19 0.82 -0.75 4.13 4.71 1v2bB1 VAL 176 HB 0.55 0.03 0.11 -0.04 2.12 2.77 1v2bB1 VAL 176 HG13 0.24 0.00 -0.29 -0.04 0.97 0.88 1v2bB1 VAL 176 HG23 0.44 0.02 -0.19 -0.04 0.95 1.18 1v2bB1 GLU 177 H 0.13 0.49 0.13 -0.55 8.60 8.80 1v2bB1 GLU 177 HA 0.12 0.09 0.20 -0.75 4.29 3.94 1v2bB1 GLU 177 HB2 -0.01 -0.09 -0.02 -0.04 2.09 1.93 1v2bB1 GLU 177 HB3 0.02 0.01 -0.07 -0.04 1.99 1.91 1v2bB1 GLU 177 HG2 0.24 0.03 -0.08 -0.04 2.34 2.49 1v2bB1 GLU 177 HG3 0.25 0.09 0.00 -0.04 2.34 2.64 1v2bB1 ASN 178 H -0.05 0.27 0.11 -0.55 8.53 8.31 1v2bB1 ASN 178 HA -0.16 0.04 0.43 -0.75 4.76 4.33 1v2bB1 ASN 178 HB2 -0.30 -0.11 0.07 -0.04 2.88 2.51 1v2bB1 ASN 178 HB3 -0.54 0.15 0.02 -0.04 2.79 2.38 1v2bB1 ASN 178 HD21 -0.94 -0.02 -0.16 -0.04 7.03 5.87 1v2bB1 ASN 178 HD22 -2.91 0.02 -0.22 -0.04 7.74 4.58 1v2bB1 THR 179 H 0.04 0.22 -0.38 -0.55 8.28 7.61 1v2bB1 THR 179 HA 0.02 0.22 0.38 -0.75 4.39 4.26 1v2bB1 THR 179 HB 0.15 0.07 0.01 -0.04 4.32 4.50 1v2bB1 THR 179 HG23 0.12 0.04 0.00 -0.04 1.22 1.34 1v2bB1 ALA 180 H 0.10 0.53 -0.14 -0.55 8.40 8.34 1v2bB1 ALA 180 HA 0.11 0.04 0.35 -0.75 4.34 4.09 1v2bB1 ALA 180 HB3 0.11 -0.01 0.02 -0.04 1.41 1.48 1v2bB1 THR 181 H 0.06 0.54 -0.12 -0.55 8.28 8.21 1v2bB1 THR 181 HA 0.25 0.06 0.36 -0.75 4.39 4.31 1v2bB1 THR 181 HB -0.13 -0.06 0.05 -0.04 4.32 4.13 1v2bB1 THR 181 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1v2bB1 SER 182 H 0.02 0.47 -0.40 -0.55 8.46 8.01 1v2bB1 SER 182 HA -0.04 0.01 0.44 -0.75 4.49 4.15 1v2bB1 SER 182 HB2 -0.06 -0.13 0.06 -0.04 3.95 3.77 1v2bB1 SER 182 HB3 -0.12 0.10 0.08 -0.04 3.93 3.94 1v2bB1 PHE 183 H 0.25 0.34 -0.44 -0.55 8.34 7.94 1v2bB1 PHE 183 HA 0.09 0.12 0.49 -0.75 4.62 4.57 1v2bB1 PHE 183 HB2 0.07 0.02 0.12 -0.04 3.15 3.32 1v2bB1 PHE 183 HB3 0.09 0.04 0.12 -0.04 3.06 3.26 1v2bB1 PHE 183 HD2 0.12 -0.02 -0.21 -0.04 7.28 7.12 1v2bB1 PHE 183 HE2 -0.24 -0.06 -0.26 -0.04 7.38 6.78 1v2bB1 PHE 183 HZ -0.02 -0.04 -0.25 -0.04 7.32 6.97 1v2bB1 SER 184 H -0.40 0.61 0.40 -0.55 8.46 8.52 1v2bB1 SER 184 HA -0.13 0.07 0.81 -0.75 4.49 4.48 1v2bB1 SER 184 HB2 -0.17 0.00 -0.18 -0.04 3.95 3.56 1v2bB1 SER 184 HB3 -0.12 -0.03 -0.01 -0.04 3.93 3.73 1v2bB1 LEU 185 H 0.07 0.10 0.10 -0.55 8.37 8.08 1v2bB1 LEU 185 HA -0.25 0.18 0.77 -0.75 4.35 4.29 1v2bB1 LEU 185 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.59 1v2bB1 LEU 185 HB3 -0.15 0.08 0.05 -0.04 1.64 1.58 1v2bB1 LEU 185 HG -0.22 -0.07 -0.00 -0.04 1.64 1.30 1v2bB1 LEU 185 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.68 1v2bB1 LEU 185 HD23 -0.69 0.01 -0.06 -0.04 0.89 0.11 1v2bB1 ALA 186 H -0.09 0.52 -0.15 -0.55 8.40 8.13 1v2bB1 ALA 186 HA -0.07 0.11 -0.01 -0.75 4.34 3.62 1v2bB1 ALA 186 HB3 -0.06 0.00 -0.14 -0.04 1.41 1.17