============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 16 1.000 31.355 9.188 36.539 -99.200 -91.000 TYR 20 0.840 30.141 15.205 41.566 -99.200 -91.000 HIS 24 0.900 36.443 12.130 42.925 -99.200 -91.000 TYR 26 0.840 33.398 7.132 39.593 -99.200 -91.000 HIS 27 0.900 39.348 2.039 37.019 -99.200 -91.000 TRP 40 1.040 37.541 -2.420 22.695 -99.200 -91.000 TRP6 40 1.020 38.032 -0.426 23.876 -99.200 -91.000 PHE 74 1.000 30.470 17.931 37.786 -99.200 -91.000 TRP 90 1.040 30.505 -4.933 19.835 -99.200 -91.000 TRP6 90 1.020 28.900 -3.965 21.246 -99.200 -91.000 PHE 101 1.000 39.310 0.767 16.673 -99.200 -91.000 TRP 105 1.040 39.637 -3.266 11.249 -99.200 -91.000 TRP6 105 1.020 40.747 -3.741 13.281 -99.200 -91.000 PHE 106 1.000 34.390 0.633 14.856 -99.200 -91.000 TYR 121 0.840 27.579 13.674 36.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvuB1 VAL 4 HA 0.01 -0.04 0.23 -0.75 4.13 3.58 2bvuB1 VAL 4 HB 0.02 0.04 -0.02 -0.04 2.12 2.12 2bvuB1 VAL 4 HG13 0.01 -0.02 0.04 -0.04 0.97 0.95 2bvuB1 VAL 4 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 2bvuB1 PRO 5 HA 0.01 0.07 0.53 -0.51 4.44 4.54 2bvuB1 PRO 5 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 2bvuB1 PRO 5 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2bvuB1 PRO 5 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2bvuB1 PRO 5 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2bvuB1 PRO 5 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 2bvuB1 PRO 5 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2bvuB1 PRO 6 HA 0.13 -0.00 0.47 -0.51 4.44 4.53 2bvuB1 PRO 6 HB2 0.34 0.12 -0.12 -0.04 2.28 2.58 2bvuB1 PRO 6 HB3 0.18 -0.11 0.06 -0.04 2.02 2.11 2bvuB1 PRO 6 HG2 -0.20 0.02 -0.04 -0.04 2.03 1.77 2bvuB1 PRO 6 HG3 -0.07 0.11 0.08 -0.04 2.03 2.10 2bvuB1 PRO 6 HD2 -0.04 0.03 0.15 -0.04 3.68 3.78 2bvuB1 PRO 6 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 2bvuB1 GLY 7 H 0.19 -0.00 0.09 -0.55 8.43 8.16 2bvuB1 GLY 7 HA2 0.14 0.12 0.43 -0.51 4.01 4.19 2bvuB1 GLY 7 HA3 0.12 -0.10 0.33 -0.51 4.01 3.85 2bvuB1 ASP 8 H 0.10 0.08 0.04 -0.55 8.40 8.06 2bvuB1 ASP 8 HA 0.29 0.09 0.22 -0.75 4.63 4.49 2bvuB1 ASP 8 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.62 2bvuB1 ASP 8 HB3 0.03 0.19 0.13 -0.04 2.70 3.01 2bvuB1 ILE 9 H -0.35 0.13 0.12 -0.55 8.25 7.60 2bvuB1 ILE 9 HA -0.38 0.10 0.74 -0.75 4.18 3.89 2bvuB1 ILE 9 HB -0.50 -0.00 0.01 -0.04 1.89 1.35 2bvuB1 ILE 9 HG12 -0.98 -0.03 -0.05 -0.04 1.49 0.38 2bvuB1 ILE 9 HG13 -0.35 -0.01 -0.39 -0.04 1.21 0.41 2bvuB1 ILE 9 HG23 -1.40 0.00 -0.17 -0.04 0.93 -0.68 2bvuB1 ILE 9 HD13 -0.59 0.00 -0.19 -0.04 0.88 0.06 2bvuB1 ASN 10 H -0.23 0.57 0.26 -0.55 8.53 8.58 2bvuB1 ASN 10 HA -0.10 0.11 0.73 -0.75 4.76 4.75 2bvuB1 ASN 10 HB2 -0.10 -0.00 -0.01 -0.04 2.88 2.73 2bvuB1 ASN 10 HB3 -0.07 0.02 -0.04 -0.04 2.79 2.66 2bvuB1 ASN 10 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 2bvuB1 ASN 10 HD22 -0.05 -0.00 -0.11 -0.04 7.74 7.53 2bvuB1 THR 11 H -0.08 0.18 0.10 -0.55 8.28 7.93 2bvuB1 THR 11 HA -0.12 0.36 1.08 -0.75 4.39 4.95 2bvuB1 THR 11 HB -0.07 0.21 -0.14 -0.04 4.32 4.27 2bvuB1 THR 11 HG23 -0.13 -0.03 -0.18 -0.04 1.22 0.83 2bvuB1 GLN 12 H -0.07 0.61 0.19 -0.55 8.47 8.66 2bvuB1 GLN 12 HA -0.03 -0.02 0.63 -0.75 4.36 4.18 2bvuB1 GLN 12 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.17 2bvuB1 GLN 12 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 2bvuB1 GLN 12 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 2bvuB1 GLN 12 HG3 -0.04 0.04 -0.43 -0.04 2.39 1.92 2bvuB1 GLN 12 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 2bvuB1 GLN 12 HE22 -0.04 0.03 -0.19 -0.04 7.69 7.44 2bvuB1 PRO 13 HA -0.02 0.02 0.38 -0.51 4.44 4.32 2bvuB1 PRO 13 HB2 -0.05 0.11 -0.03 -0.04 2.28 2.28 2bvuB1 PRO 13 HB3 -0.03 -0.04 0.18 -0.04 2.02 2.09 2bvuB1 PRO 13 HG2 -0.05 0.07 0.12 -0.04 2.03 2.13 2bvuB1 PRO 13 HG3 -0.00 -0.01 0.16 -0.04 2.03 2.13 2bvuB1 PRO 13 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 2bvuB1 PRO 13 HD3 0.03 0.19 0.42 -0.04 3.65 4.24 2bvuB1 SER 14 H -0.03 0.05 0.15 -0.55 8.46 8.08 2bvuB1 SER 14 HA -0.04 0.18 0.34 -0.75 4.49 4.22 2bvuB1 SER 14 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 2bvuB1 SER 14 HB3 -0.03 0.05 0.15 -0.04 3.93 4.06 2bvuB1 GLN 15 H -0.03 -0.06 0.11 -0.55 8.47 7.94 2bvuB1 GLN 15 HA -0.02 0.28 0.93 -0.75 4.36 4.79 2bvuB1 GLN 15 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 2bvuB1 GLN 15 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2bvuB1 GLN 15 HG2 -0.01 0.11 -0.16 -0.04 2.40 2.30 2bvuB1 GLN 15 HG3 -0.02 -0.09 -0.06 -0.04 2.39 2.19 2bvuB1 GLN 15 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 2bvuB1 GLN 15 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2bvuB1 LYS 16 H -0.06 0.03 0.08 -0.55 8.42 7.92 2bvuB1 LYS 16 HA -0.09 0.12 0.42 -0.75 4.32 4.02 2bvuB1 LYS 16 HB2 -0.13 0.15 0.02 -0.04 1.87 1.87 2bvuB1 LYS 16 HB3 -0.07 0.11 -0.06 -0.04 1.79 1.73 2bvuB1 LYS 16 HG2 -0.06 -0.06 -0.22 -0.04 1.46 1.08 2bvuB1 LYS 16 HG3 -0.08 -0.07 -0.20 -0.04 1.46 1.07 2bvuB1 LYS 16 HD2 -0.11 -0.00 -0.24 -0.04 1.69 1.29 2bvuB1 LYS 16 HD3 -0.07 0.04 -0.15 -0.04 1.68 1.47 2bvuB1 LYS 16 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 2bvuB1 LYS 16 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.76 2bvuB1 ILE 17 H -0.23 0.69 0.15 -0.55 8.25 8.31 2bvuB1 ILE 17 HA -0.20 0.11 0.92 -0.75 4.18 4.26 2bvuB1 ILE 17 HB -0.17 0.05 -0.17 -0.04 1.89 1.55 2bvuB1 ILE 17 HG12 -0.41 -0.03 -0.16 -0.04 1.49 0.85 2bvuB1 ILE 17 HG13 -0.50 0.01 -0.21 -0.04 1.21 0.47 2bvuB1 ILE 17 HG23 -0.48 0.00 -0.08 -0.04 0.93 0.33 2bvuB1 ILE 17 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 2bvuB1 VAL 18 H -0.23 0.18 0.12 -0.55 8.24 7.76 2bvuB1 VAL 18 HA -0.39 0.25 1.00 -0.75 4.13 4.24 2bvuB1 VAL 18 HB -0.08 -0.02 0.13 -0.04 2.12 2.10 2bvuB1 VAL 18 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.60 2bvuB1 VAL 18 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.64 2bvuB1 PHE 19 H -0.48 0.64 0.36 -0.55 8.34 8.31 2bvuB1 PHE 19 HA -0.48 0.12 0.83 -0.75 4.62 4.34 2bvuB1 PHE 19 HB2 -0.16 -0.04 0.07 -0.04 3.15 2.98 2bvuB1 PHE 19 HB3 0.13 0.06 -0.07 -0.04 3.06 3.15 2bvuB1 PHE 19 HD2 -1.64 0.01 -0.14 -0.04 7.28 5.47 2bvuB1 PHE 19 HE2 -0.35 -0.02 -0.15 -0.04 7.38 6.82 2bvuB1 PHE 19 HZ -0.13 -0.01 -0.19 -0.04 7.32 6.95 2bvuB1 ASN 20 H 0.36 0.18 0.14 -0.55 8.53 8.66 2bvuB1 ASN 20 HA 0.13 0.08 0.83 -0.75 4.76 5.05 2bvuB1 ASN 20 HB2 0.05 -0.01 0.13 -0.04 2.88 3.01 2bvuB1 ASN 20 HB3 0.01 0.12 0.05 -0.04 2.79 2.92 2bvuB1 ASN 20 HD21 0.13 -0.00 0.00 -0.04 7.03 7.12 2bvuB1 ASN 20 HD22 0.22 0.00 0.08 -0.04 7.74 8.01 2bvuB1 ALA 21 H -0.06 0.66 0.30 -0.55 8.40 8.76 2bvuB1 ALA 21 HA -1.41 -0.04 0.29 -0.75 4.34 2.43 2bvuB1 ALA 21 HB3 -0.27 -0.03 0.13 -0.04 1.41 1.20 2bvuB1 PRO 22 HA -0.35 -0.00 0.39 -0.51 4.44 3.97 2bvuB1 PRO 22 HB2 -0.05 -0.09 0.03 -0.04 2.28 2.13 2bvuB1 PRO 22 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 2bvuB1 PRO 22 HG2 -0.00 0.00 0.11 -0.04 2.03 2.10 2bvuB1 PRO 22 HG3 -0.04 0.04 0.11 -0.04 2.03 2.09 2bvuB1 PRO 22 HD2 -0.10 0.12 0.11 -0.04 3.68 3.77 2bvuB1 PRO 22 HD3 -0.09 0.14 0.48 -0.04 3.65 4.14 2bvuB1 TYR 23 H -0.19 0.11 0.09 -0.55 8.29 7.75 2bvuB1 TYR 23 HA 0.20 0.33 0.82 -0.75 4.56 5.15 2bvuB1 TYR 23 HB2 -0.48 0.02 0.17 -0.04 3.06 2.73 2bvuB1 TYR 23 HB3 -0.07 0.05 0.15 -0.04 2.98 3.08 2bvuB1 TYR 23 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 2bvuB1 TYR 23 HE2 0.21 -0.00 -0.33 -0.04 6.85 6.69 2bvuB1 ASP 24 H 0.07 0.16 -0.35 -0.55 8.40 7.73 2bvuB1 ASP 24 HA 0.02 0.11 0.54 -0.75 4.63 4.54 2bvuB1 ASP 24 HB2 0.01 0.05 -0.04 -0.04 2.71 2.69 2bvuB1 ASP 24 HB3 0.00 0.00 0.05 -0.04 2.70 2.72 2bvuB1 ASP 25 H 0.02 0.21 -0.11 -0.55 8.40 7.96 2bvuB1 ASP 25 HA -0.06 0.11 0.80 -0.75 4.63 4.73 2bvuB1 ASP 25 HB2 -0.26 0.04 -0.02 -0.04 2.71 2.43 2bvuB1 ASP 25 HB3 -0.15 0.03 0.07 -0.04 2.70 2.61 2bvuB1 LYS 26 H -0.08 0.05 0.13 -0.55 8.42 7.96 2bvuB1 LYS 26 HA -0.00 0.33 0.58 -0.75 4.32 4.47 2bvuB1 HIS 27 H 0.09 0.56 0.41 -0.55 8.41 8.92 2bvuB1 HIS 27 HA -0.04 0.14 0.83 -0.75 4.63 4.80 2bvuB1 HIS 27 HB2 0.11 -0.04 0.06 -0.04 3.26 3.35 2bvuB1 HIS 27 HB3 -0.14 -0.04 0.04 -0.04 3.20 3.03 2bvuB1 HIS 27 HD2 0.19 -0.08 0.03 -0.04 6.97 7.07 2bvuB1 HIS 27 HE1 -0.01 -0.10 0.01 -0.04 7.75 7.60 2bvuB1 THR 28 H -0.06 0.21 0.13 -0.55 8.28 8.00 2bvuB1 THR 28 HA -0.02 0.22 1.22 -0.75 4.39 5.06 2bvuB1 THR 28 HB -0.05 -0.04 0.06 -0.04 4.32 4.26 2bvuB1 THR 28 HG23 -0.20 0.01 -0.28 -0.04 1.22 0.71 2bvuB1 TYR 29 H 0.17 0.76 0.39 -0.55 8.29 9.07 2bvuB1 TYR 29 HA 0.09 0.09 0.92 -0.75 4.56 4.91 2bvuB1 TYR 29 HB2 0.30 0.02 0.05 -0.04 3.06 3.39 2bvuB1 TYR 29 HB3 0.20 0.04 0.05 -0.04 2.98 3.24 2bvuB1 TYR 29 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.02 2bvuB1 TYR 29 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 2bvuB1 HIS 30 H 0.29 0.08 0.22 -0.55 8.41 8.46 2bvuB1 HIS 30 HA 0.08 0.54 1.10 -0.75 4.63 5.59 2bvuB1 HIS 30 HB2 0.04 -0.06 0.10 -0.04 3.26 3.30 2bvuB1 HIS 30 HB3 0.02 -0.08 0.09 -0.04 3.20 3.19 2bvuB1 HIS 30 HD2 0.02 -0.00 -0.39 -0.04 6.97 6.55 2bvuB1 HIS 30 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 2bvuB1 ILE 31 H 0.10 0.30 0.31 -0.55 8.25 8.40 2bvuB1 ILE 31 HA 0.03 0.37 0.67 -0.75 4.18 4.49 2bvuB1 ILE 31 HB -0.03 -0.09 0.02 -0.04 1.89 1.74 2bvuB1 ILE 31 HG12 0.02 0.14 0.06 -0.04 1.49 1.66 2bvuB1 ILE 31 HG13 0.05 -0.08 -0.61 -0.04 1.21 0.53 2bvuB1 ILE 31 HG23 -0.07 0.01 -0.30 -0.04 0.93 0.54 2bvuB1 ILE 31 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2bvuB1 LYS 32 H -0.02 0.53 0.27 -0.55 8.42 8.65 2bvuB1 LYS 32 HA -0.07 0.25 0.91 -0.75 4.32 4.65 2bvuB1 LYS 32 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.85 2bvuB1 LYS 32 HB3 -0.05 -0.07 0.14 -0.04 1.79 1.76 2bvuB1 LYS 32 HG2 -0.07 0.01 -0.26 -0.04 1.46 1.10 2bvuB1 LYS 32 HG3 -0.06 0.04 -0.10 -0.04 1.46 1.30 2bvuB1 LYS 32 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.51 2bvuB1 LYS 32 HD3 -0.04 -0.03 -0.06 -0.04 1.68 1.52 2bvuB1 LYS 32 HE2 -0.05 0.02 -0.15 -0.04 2.99 2.77 2bvuB1 LYS 32 HE3 -0.04 0.00 -0.11 -0.04 2.99 2.80 2bvuB1 ILE 33 H -0.19 0.61 0.36 -0.55 8.25 8.48 2bvuB1 ILE 33 HA -0.23 0.23 0.97 -0.75 4.18 4.40 2bvuB1 ILE 33 HB -0.53 -0.03 0.07 -0.04 1.89 1.37 2bvuB1 ILE 33 HG12 -0.34 -0.00 -0.16 -0.04 1.49 0.94 2bvuB1 ILE 33 HG13 -0.26 -0.02 -0.45 -0.04 1.21 0.43 2bvuB1 ILE 33 HG23 -0.52 -0.01 -0.27 -0.04 0.93 0.09 2bvuB1 ILE 33 HD13 -0.66 0.00 -0.18 -0.04 0.88 0.00 2bvuB1 THR 34 H -0.22 0.62 0.28 -0.55 8.28 8.41 2bvuB1 THR 34 HA -0.14 0.34 1.09 -0.75 4.39 4.93 2bvuB1 THR 34 HB -0.12 -0.09 -0.04 -0.04 4.32 4.03 2bvuB1 THR 34 HG23 -0.07 0.04 -0.43 -0.04 1.22 0.72 2bvuB1 ASN 35 H -0.10 0.59 0.13 -0.55 8.53 8.60 2bvuB1 ASN 35 HA -0.20 0.07 0.54 -0.75 4.76 4.41 2bvuB1 ASN 35 HB2 -0.04 0.00 -0.03 -0.04 2.88 2.77 2bvuB1 ASN 35 HB3 -0.03 0.00 0.10 -0.04 2.79 2.82 2bvuB1 ASN 35 HD21 0.04 0.42 -0.02 -0.04 7.03 7.44 2bvuB1 ASN 35 HD22 0.04 0.31 -0.16 -0.04 7.74 7.89 2bvuB1 ALA 36 H -0.14 0.48 0.21 -0.55 8.40 8.39 2bvuB1 ALA 36 HA -0.05 0.12 0.68 -0.75 4.34 4.34 2bvuB1 ALA 36 HB3 -0.06 -0.01 -0.12 -0.04 1.41 1.18 2bvuB1 GLY 37 H -0.02 0.06 -0.39 -0.55 8.43 7.53 2bvuB1 GLY 37 HA2 0.02 0.13 0.80 -0.51 4.01 4.46 2bvuB1 GLY 37 HA3 0.04 -0.03 0.24 -0.51 4.01 3.76 2bvuB1 GLY 38 H 0.03 0.07 0.15 -0.55 8.43 8.14 2bvuB1 GLY 38 HA2 0.01 0.10 0.52 -0.51 4.01 4.13 2bvuB1 GLY 38 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 2bvuB1 ARG 39 H 0.03 -0.01 0.02 -0.55 8.46 7.96 2bvuB1 ARG 39 HA 0.01 0.11 0.49 -0.75 4.34 4.20 2bvuB1 ARG 39 HB2 0.03 -0.01 0.08 -0.04 1.90 1.95 2bvuB1 ARG 39 HB3 -0.00 0.06 0.14 -0.04 1.80 1.96 2bvuB1 ARG 39 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 2bvuB1 ARG 39 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 2bvuB1 ARG 40 H -0.01 0.05 0.17 -0.55 8.46 8.11 2bvuB1 ARG 40 HA 0.03 0.26 0.68 -0.75 4.34 4.55 2bvuB1 ARG 40 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 2bvuB1 ARG 40 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.80 2bvuB1 ARG 40 HG2 -0.04 -0.03 -0.29 -0.04 1.67 1.27 2bvuB1 ARG 40 HG3 0.04 -0.03 -0.14 -0.04 1.67 1.49 2bvuB1 ARG 40 HD2 -0.08 0.01 -0.08 -0.04 3.22 3.04 2bvuB1 ARG 40 HD3 -0.07 0.04 -0.13 -0.04 3.22 3.02 2bvuB1 ILE 41 H 0.10 0.43 0.28 -0.55 8.25 8.51 2bvuB1 ILE 41 HA 0.12 0.11 1.01 -0.75 4.18 4.66 2bvuB1 ILE 41 HB 0.44 0.11 0.00 -0.04 1.89 2.40 2bvuB1 ILE 41 HG12 0.14 0.08 -0.00 -0.04 1.49 1.66 2bvuB1 ILE 41 HG13 0.36 -0.09 -0.35 -0.04 1.21 1.09 2bvuB1 ILE 41 HG23 0.21 0.02 -0.35 -0.04 0.93 0.76 2bvuB1 ILE 41 HD13 0.00 -0.00 -0.23 -0.04 0.88 0.61 2bvuB1 GLY 42 H 0.28 0.67 0.33 -0.55 8.43 9.17 2bvuB1 GLY 42 HA2 0.42 0.28 1.04 -0.51 4.01 5.23 2bvuB1 GLY 42 HA3 0.52 -0.05 0.36 -0.51 4.01 4.33 2bvuB1 TRP 43 H -0.01 0.61 0.41 -0.55 7.97 8.43 2bvuB1 TRP 43 HA 0.61 0.33 1.26 -0.75 4.62 6.07 2bvuB1 TRP 43 HB2 0.25 0.06 -0.06 -0.04 3.23 3.44 2bvuB1 TRP 43 HB3 0.28 -0.05 -0.25 -0.04 3.23 3.16 2bvuB1 TRP 43 HD1 0.13 -0.00 -0.34 -0.04 7.22 6.97 2bvuB1 TRP 43 HE1 0.07 -0.00 -0.46 -0.04 10.20 9.76 2bvuB1 TRP 43 HE3 0.06 0.10 -0.54 -0.04 7.59 7.16 2bvuB1 TRP 43 HZ2 0.02 0.00 -0.31 -0.04 7.44 7.12 2bvuB1 TRP 43 HZ3 -0.01 0.07 -0.37 -0.04 7.13 6.78 2bvuB1 TRP 43 HH2 -0.00 0.20 -0.30 -0.04 7.19 7.05 2bvuB1 ALA 44 H 0.52 0.89 0.50 -0.55 8.40 9.76 2bvuB1 ALA 44 HA -0.27 0.19 0.83 -0.75 4.34 4.33 2bvuB1 ALA 44 HB3 -0.13 -0.02 0.08 -0.04 1.41 1.30 2bvuB1 ILE 45 H 0.12 0.58 0.36 -0.55 8.25 8.76 2bvuB1 ILE 45 HA 0.20 0.30 1.24 -0.75 4.18 5.17 2bvuB1 ILE 45 HB 0.20 -0.04 0.00 -0.04 1.89 2.02 2bvuB1 ILE 45 HG12 0.88 -0.08 -0.38 -0.04 1.49 1.87 2bvuB1 ILE 45 HG13 0.38 0.06 -0.19 -0.04 1.21 1.41 2bvuB1 ILE 45 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 2bvuB1 ILE 45 HD13 0.06 0.01 -0.20 -0.04 0.88 0.70 2bvuB1 LYS 46 H 0.09 0.81 0.42 -0.55 8.42 9.19 2bvuB1 LYS 46 HA 0.05 0.14 0.93 -0.75 4.32 4.68 2bvuB1 LYS 46 HB2 0.05 0.04 0.06 -0.04 1.87 1.97 2bvuB1 LYS 46 HB3 0.03 -0.02 -0.11 -0.04 1.79 1.65 2bvuB1 LYS 46 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 2bvuB1 LYS 46 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 2bvuB1 LYS 46 HD2 0.02 0.01 -0.10 -0.04 1.69 1.58 2bvuB1 LYS 46 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.56 2bvuB1 LYS 46 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2bvuB1 LYS 46 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2bvuB1 THR 47 H 0.03 0.21 0.19 -0.55 8.28 8.16 2bvuB1 THR 47 HA 0.03 0.34 1.09 -0.75 4.39 5.09 2bvuB1 THR 47 HB 0.03 -0.07 -0.10 -0.04 4.32 4.15 2bvuB1 THR 47 HG23 0.05 0.02 -0.22 -0.04 1.22 1.03 2bvuB1 THR 48 H 0.02 0.45 0.23 -0.55 8.28 8.42 2bvuB1 THR 48 HA 0.01 0.15 0.54 -0.75 4.39 4.34 2bvuB1 THR 48 HB 0.00 0.03 0.29 -0.04 4.32 4.60 2bvuB1 THR 48 HG23 0.00 0.07 0.03 -0.04 1.22 1.28 2bvuB1 ASN 49 H 0.01 0.17 -0.62 -0.55 8.53 7.54 2bvuB1 ASN 49 HA -0.01 0.10 0.60 -0.75 4.76 4.69 2bvuB1 ASN 49 HB2 -0.02 0.17 -0.38 -0.04 2.88 2.61 2bvuB1 ASN 49 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 2bvuB1 ASN 49 HD21 -0.15 0.03 -0.03 -0.04 7.03 6.83 2bvuB1 ASN 49 HD22 -0.10 0.01 -0.07 -0.04 7.74 7.53 2bvuB1 MET 50 H -0.00 0.21 0.12 -0.55 8.47 8.24 2bvuB1 MET 50 HA 0.01 0.27 0.09 -0.75 4.52 4.13 2bvuB1 MET 50 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 2bvuB1 MET 50 HB3 0.01 0.06 0.11 -0.04 2.03 2.17 2bvuB1 MET 50 HG2 0.01 0.01 0.08 -0.04 2.63 2.70 2bvuB1 MET 50 HG3 0.01 -0.02 0.12 -0.04 2.56 2.63 2bvuB1 MET 50 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 2bvuB1 ARG 51 H -0.01 -0.01 -0.16 -0.55 8.46 7.73 2bvuB1 ARG 51 HA -0.00 0.14 0.58 -0.75 4.34 4.30 2bvuB1 ARG 51 HB2 -0.00 0.04 0.02 -0.04 1.90 1.92 2bvuB1 ARG 51 HB3 -0.00 -0.00 0.08 -0.04 1.80 1.83 2bvuB1 ARG 51 HG2 -0.02 -0.11 0.01 -0.04 1.67 1.51 2bvuB1 ARG 51 HG3 -0.03 0.03 -0.09 -0.04 1.67 1.54 2bvuB1 ARG 51 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2bvuB1 ARG 51 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.17 2bvuB1 ARG 52 H -0.03 0.22 -0.17 -0.55 8.46 7.93 2bvuB1 ARG 52 HA -0.02 0.14 0.74 -0.75 4.34 4.45 2bvuB1 ARG 52 HB2 -0.13 -0.08 -0.05 -0.04 1.90 1.60 2bvuB1 ARG 52 HB3 -0.11 0.03 0.06 -0.04 1.80 1.74 2bvuB1 ARG 52 HG2 -0.18 -0.01 -0.12 -0.04 1.67 1.32 2bvuB1 ARG 52 HG3 -0.27 0.02 -0.09 -0.04 1.67 1.28 2bvuB1 ARG 52 HD2 -0.34 -0.03 -0.09 -0.04 3.22 2.72 2bvuB1 ARG 52 HD3 -0.97 0.01 -0.11 -0.04 3.22 2.11 2bvuB1 LEU 53 H -0.01 0.64 0.24 -0.55 8.37 8.69 2bvuB1 LEU 53 HA 0.00 0.39 1.01 -0.75 4.35 5.00 2bvuB1 LEU 53 HB2 0.03 -0.15 -0.05 -0.04 1.64 1.42 2bvuB1 LEU 53 HB3 0.06 0.05 0.02 -0.04 1.64 1.73 2bvuB1 LEU 53 HG 0.03 -0.07 -0.10 -0.04 1.64 1.46 2bvuB1 LEU 53 HD13 0.09 -0.04 -0.13 -0.04 0.93 0.82 2bvuB1 LEU 53 HD23 0.17 0.03 -0.12 -0.04 0.89 0.93 2bvuB1 SER 54 H 0.02 0.54 0.31 -0.55 8.46 8.78 2bvuB1 SER 54 HA 0.02 0.07 0.39 -0.75 4.49 4.22 2bvuB1 SER 54 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2bvuB1 SER 54 HB3 0.01 0.16 -0.11 -0.04 3.93 3.94 2bvuB1 VAL 55 H 0.03 0.21 0.16 -0.55 8.24 8.10 2bvuB1 VAL 55 HA 0.05 0.41 1.08 -0.75 4.13 4.91 2bvuB1 VAL 55 HB 0.06 -0.03 -0.04 -0.04 2.12 2.07 2bvuB1 VAL 55 HG13 0.12 -0.02 -0.39 -0.04 0.97 0.63 2bvuB1 VAL 55 HG23 0.06 -0.02 -0.32 -0.04 0.95 0.63 2bvuB1 ASP 56 H 0.06 0.51 0.13 -0.55 8.40 8.54 2bvuB1 ASP 56 HA 0.06 0.00 0.69 -0.75 4.63 4.63 2bvuB1 ASP 56 HB2 0.03 0.03 -0.22 -0.04 2.71 2.51 2bvuB1 ASP 56 HB3 0.04 0.02 0.10 -0.04 2.70 2.81 2bvuB1 PRO 57 HA 0.07 0.11 0.44 -0.51 4.44 4.55 2bvuB1 PRO 57 HB2 0.08 0.07 0.07 -0.04 2.28 2.46 2bvuB1 PRO 57 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 2bvuB1 PRO 57 HG2 0.47 0.03 -0.03 -0.04 2.03 2.46 2bvuB1 PRO 57 HG3 0.21 0.04 0.07 -0.04 2.03 2.31 2bvuB1 PRO 57 HD2 0.19 0.04 0.28 -0.04 3.68 4.15 2bvuB1 PRO 57 HD3 0.13 0.17 0.31 -0.04 3.65 4.22 2bvuB1 PRO 58 HA 0.08 0.11 0.34 -0.51 4.44 4.46 2bvuB1 PRO 58 HB2 -0.12 -0.00 0.03 -0.04 2.28 2.15 2bvuB1 PRO 58 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 2bvuB1 PRO 58 HG2 -0.08 0.02 0.11 -0.04 2.03 2.04 2bvuB1 PRO 58 HG3 -0.02 0.07 0.15 -0.04 2.03 2.18 2bvuB1 PRO 58 HD2 -0.05 0.13 0.23 -0.04 3.68 3.95 2bvuB1 PRO 58 HD3 0.01 0.10 0.29 -0.04 3.65 4.01 2bvuB1 CYS 59 H -0.38 0.24 0.00 -0.55 8.50 7.82 2bvuB1 CYS 59 HA -2.03 0.15 0.50 -0.75 4.58 2.45 2bvuB1 CYS 59 HB2 -2.15 0.12 0.27 -0.04 2.97 1.17 2bvuB1 CYS 59 HB3 -0.95 0.04 -0.01 -0.04 2.97 2.02 2bvuB1 GLY 60 H -1.59 0.67 0.40 -0.55 8.43 7.37 2bvuB1 GLY 60 HA2 -0.18 -0.07 0.36 -0.51 4.01 3.60 2bvuB1 GLY 60 HA3 -0.25 0.13 0.54 -0.51 4.01 3.91 2bvuB1 VAL 61 H 0.19 0.26 0.18 -0.55 8.24 8.32 2bvuB1 VAL 61 HA 0.30 0.39 1.13 -0.75 4.13 5.20 2bvuB1 VAL 61 HB 0.17 -0.02 -0.11 -0.04 2.12 2.12 2bvuB1 VAL 61 HG13 0.12 0.02 -0.11 -0.04 0.97 0.96 2bvuB1 VAL 61 HG23 0.30 -0.03 -0.29 -0.04 0.95 0.89 2bvuB1 LEU 62 H 0.22 0.53 0.26 -0.55 8.37 8.83 2bvuB1 LEU 62 HA 0.14 0.10 0.86 -0.75 4.35 4.70 2bvuB1 LEU 62 HB2 0.27 -0.02 -0.12 -0.04 1.64 1.73 2bvuB1 LEU 62 HB3 0.07 0.04 -0.09 -0.04 1.64 1.62 2bvuB1 LEU 62 HG 0.02 0.12 -0.38 -0.04 1.64 1.35 2bvuB1 LEU 62 HD13 0.21 -0.01 -0.32 -0.04 0.93 0.77 2bvuB1 LEU 62 HD23 -0.15 -0.02 -0.29 -0.04 0.89 0.39 2bvuB1 ASP 63 H 0.07 0.11 0.14 -0.55 8.40 8.16 2bvuB1 ASP 63 HA 0.03 0.05 0.63 -0.75 4.63 4.60 2bvuB1 ASP 63 HB2 0.03 -0.02 0.11 -0.04 2.71 2.78 2bvuB1 ASP 63 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 2bvuB1 PRO 64 HA -0.00 0.06 0.34 -0.51 4.44 4.33 2bvuB1 PRO 64 HB2 0.00 -0.10 0.01 -0.04 2.28 2.15 2bvuB1 PRO 64 HB3 0.00 0.32 0.10 -0.04 2.02 2.40 2bvuB1 PRO 64 HG2 0.01 -0.01 0.11 -0.04 2.03 2.09 2bvuB1 PRO 64 HG3 0.01 0.14 -0.35 -0.04 2.03 1.79 2bvuB1 PRO 64 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 2bvuB1 PRO 64 HD3 0.02 0.01 0.05 -0.04 3.65 3.68 2bvuB1 LYS 65 H -0.02 0.46 0.24 -0.55 8.42 8.54 2bvuB1 LYS 65 HA -0.03 0.06 0.33 -0.75 4.32 3.92 2bvuB1 GLU 66 H -0.01 0.49 -0.40 -0.55 8.60 8.13 2bvuB1 GLU 66 HA -0.00 0.10 0.76 -0.75 4.29 4.39 2bvuB1 GLU 66 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 2bvuB1 GLU 66 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2bvuB1 GLU 66 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 2bvuB1 GLU 66 HG3 0.03 -0.00 0.11 -0.04 2.34 2.44 2bvuB1 LYS 67 H -0.01 0.19 0.22 -0.55 8.42 8.26 2bvuB1 LYS 67 HA -0.08 0.39 1.06 -0.75 4.32 4.93 2bvuB1 LYS 67 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 2bvuB1 LYS 67 HB3 -0.06 -0.02 -0.09 -0.04 1.79 1.58 2bvuB1 LYS 67 HG2 -0.07 0.01 -0.26 -0.04 1.46 1.10 2bvuB1 LYS 67 HG3 -0.05 0.03 -0.57 -0.04 1.46 0.83 2bvuB1 LYS 67 HD2 -0.03 0.03 -0.09 -0.04 1.69 1.56 2bvuB1 LYS 67 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.44 2bvuB1 LYS 67 HE2 -0.05 -0.02 -0.17 -0.04 2.99 2.71 2bvuB1 LYS 67 HE3 -0.04 0.04 -0.16 -0.04 2.99 2.79 2bvuB1 VAL 68 H -0.14 0.55 0.35 -0.55 8.24 8.45 2bvuB1 VAL 68 HA 0.00 0.15 0.81 -0.75 4.13 4.34 2bvuB1 VAL 68 HB 0.08 0.04 -0.11 -0.04 2.12 2.09 2bvuB1 VAL 68 HG13 -0.31 0.00 -0.14 -0.04 0.97 0.49 2bvuB1 VAL 68 HG23 0.14 0.02 -0.03 -0.04 0.95 1.05 2bvuB1 LEU 69 H 0.02 0.19 0.16 -0.55 8.37 8.20 2bvuB1 LEU 69 HA -0.00 0.13 0.75 -0.75 4.35 4.47 2bvuB1 LEU 69 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2bvuB1 LEU 69 HB3 0.04 0.00 0.16 -0.04 1.64 1.79 2bvuB1 LEU 69 HG 0.11 0.05 -0.23 -0.04 1.64 1.53 2bvuB1 LEU 69 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2bvuB1 LEU 69 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 2bvuB1 MET 70 H 0.05 0.35 0.28 -0.55 8.47 8.60 2bvuB1 MET 70 HA 0.08 0.28 1.02 -0.75 4.52 5.15 2bvuB1 MET 70 HB2 -0.08 0.02 -0.09 -0.04 2.15 1.96 2bvuB1 MET 70 HB3 -0.01 -0.07 0.04 -0.04 2.03 1.95 2bvuB1 MET 70 HG2 0.06 -0.03 -0.30 -0.04 2.63 2.32 2bvuB1 MET 70 HG3 0.12 0.10 -0.24 -0.04 2.56 2.49 2bvuB1 MET 70 HE3 0.02 -0.02 -0.27 -0.04 2.10 1.79 2bvuB1 ALA 71 H 0.05 0.83 0.34 -0.55 8.40 9.07 2bvuB1 ALA 71 HA -0.32 0.21 0.79 -0.75 4.34 4.27 2bvuB1 ALA 71 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 2bvuB1 VAL 72 H -0.03 0.55 0.27 -0.55 8.24 8.48 2bvuB1 VAL 72 HA 0.05 0.21 0.93 -0.75 4.13 4.56 2bvuB1 VAL 72 HB 0.20 -0.01 0.06 -0.04 2.12 2.34 2bvuB1 VAL 72 HG13 0.20 -0.02 -0.13 -0.04 0.97 0.98 2bvuB1 VAL 72 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.80 2bvuB1 SER 73 H 0.01 0.65 0.36 -0.55 8.46 8.94 2bvuB1 SER 73 HA -0.02 0.22 1.22 -0.75 4.49 5.16 2bvuB1 SER 73 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.87 2bvuB1 SER 73 HB3 -0.02 0.00 -0.14 -0.04 3.93 3.73 2bvuB1 CYS 74 H -0.02 0.64 0.32 -0.55 8.50 8.89 2bvuB1 CYS 74 HA -0.05 0.27 0.95 -0.75 4.58 5.00 2bvuB1 CYS 74 HB2 -0.64 -0.05 -0.17 -0.04 2.97 2.08 2bvuB1 CYS 74 HB3 -0.04 -0.05 0.17 -0.04 2.97 3.01 2bvuB1 ASP 75 H 0.03 0.72 0.25 -0.55 8.40 8.85 2bvuB1 ASP 75 HA 0.05 -0.03 0.62 -0.75 4.63 4.52 2bvuB1 THR 76 H 0.07 0.03 0.03 -0.55 8.28 7.87 2bvuB1 THR 76 HA 0.17 0.23 0.40 -0.75 4.39 4.43 2bvuB1 THR 76 HB 0.06 -0.09 0.14 -0.04 4.32 4.39 2bvuB1 THR 76 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 2bvuB1 PHE 77 H 0.26 0.20 0.23 -0.55 8.34 8.49 2bvuB1 PHE 77 HA -0.00 0.18 0.69 -0.75 4.62 4.74 2bvuB1 PHE 77 HB2 -0.06 -0.09 0.09 -0.04 3.15 3.05 2bvuB1 PHE 77 HB3 -0.04 0.06 -0.09 -0.04 3.06 2.95 2bvuB1 PHE 77 HD2 -0.10 0.17 -0.13 -0.04 7.28 7.18 2bvuB1 PHE 77 HE2 -0.46 0.05 -0.13 -0.04 7.38 6.80 2bvuB1 PHE 77 HZ -1.15 -0.01 -0.12 -0.04 7.32 6.00 2bvuB1 ASN 78 H 0.10 0.18 0.11 -0.55 8.53 8.38 2bvuB1 ASN 78 HA -0.14 0.18 0.86 -0.75 4.76 4.91 2bvuB1 ASN 78 HB2 0.02 0.05 0.21 -0.04 2.88 3.12 2bvuB1 ASN 78 HB3 -0.01 -0.27 0.08 -0.04 2.79 2.55 2bvuB1 ASN 78 HD21 -0.00 0.06 0.01 -0.04 7.03 7.05 2bvuB1 ASN 78 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2bvuB1 ALA 79 H -0.26 0.23 0.05 -0.55 8.40 7.87 2bvuB1 ALA 79 HA 0.00 0.18 0.38 -0.75 4.34 4.16 2bvuB1 ALA 79 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 2bvuB1 ALA 80 H -0.03 -0.06 -0.28 -0.55 8.40 7.47 2bvuB1 ALA 80 HA 0.01 0.20 0.57 -0.75 4.34 4.36 2bvuB1 ALA 80 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 2bvuB1 THR 81 H 0.00 -0.06 -0.17 -0.55 8.28 7.51 2bvuB1 THR 81 HA 0.01 0.17 0.75 -0.75 4.39 4.57 2bvuB1 THR 81 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 2bvuB1 THR 81 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2bvuB1 GLU 82 H 0.05 0.32 -0.02 -0.55 8.60 8.41 2bvuB1 GLU 82 HA 0.02 0.08 0.28 -0.75 4.29 3.91 2bvuB1 GLU 82 HB2 0.18 0.11 0.05 -0.04 2.09 2.39 2bvuB1 GLU 82 HB3 0.01 -0.08 0.14 -0.04 1.99 2.02 2bvuB1 GLU 82 HG2 0.04 0.00 -0.02 -0.04 2.34 2.33 2bvuB1 GLU 82 HG3 0.08 -0.04 0.15 -0.04 2.34 2.49 2bvuB1 ARG 83 H -0.03 0.05 0.15 -0.55 8.46 8.07 2bvuB1 ARG 83 HA -0.03 0.11 0.52 -0.75 4.34 4.18 2bvuB1 ARG 83 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 2bvuB1 ARG 83 HB3 -0.07 0.00 0.07 -0.04 1.80 1.76 2bvuB1 ARG 83 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.56 2bvuB1 ARG 83 HG3 -0.03 -0.25 0.15 -0.04 1.67 1.50 2bvuB1 ARG 83 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 2bvuB1 ARG 83 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 2bvuB1 LEU 84 H -0.04 0.12 0.21 -0.55 8.37 8.12 2bvuB1 LEU 84 HA -0.35 0.19 0.79 -0.75 4.35 4.23 2bvuB1 LEU 84 HB2 0.01 -0.00 0.06 -0.04 1.64 1.66 2bvuB1 LEU 84 HB3 0.01 -0.02 0.16 -0.04 1.64 1.75 2bvuB1 LEU 84 HG -0.02 0.17 -0.23 -0.04 1.64 1.51 2bvuB1 LEU 84 HD13 0.05 0.03 0.02 -0.04 0.93 0.99 2bvuB1 LEU 84 HD23 -0.12 0.02 -0.11 -0.04 0.89 0.64 2bvuB1 ASN 85 H -0.02 0.01 0.03 -0.55 8.53 8.01 2bvuB1 ASN 85 HA 0.04 0.24 0.02 -0.75 4.76 4.31 2bvuB1 ASN 85 HB2 0.00 -0.11 0.10 -0.04 2.88 2.83 2bvuB1 ASN 85 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 2bvuB1 ASN 85 HD21 0.01 0.01 0.03 -0.04 7.03 7.05 2bvuB1 ASN 85 HD22 0.02 0.04 0.05 -0.04 7.74 7.81 2bvuB1 ASN 86 H 0.01 -0.00 -0.00 -0.55 8.53 7.99 2bvuB1 ASN 86 HA 0.01 0.32 0.96 -0.75 4.76 5.29 2bvuB1 ASN 86 HB2 -0.00 -0.07 0.05 -0.04 2.88 2.82 2bvuB1 ASN 86 HB3 -0.00 0.03 0.18 -0.04 2.79 2.95 2bvuB1 ASN 86 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 2bvuB1 ASN 86 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.53 2bvuB1 ASP 87 H 0.05 0.21 -0.09 -0.55 8.40 8.02 2bvuB1 ASP 87 HA 0.02 0.11 0.70 -0.75 4.63 4.70 2bvuB1 ASP 87 HB2 0.16 0.09 -0.00 -0.04 2.71 2.91 2bvuB1 ASP 87 HB3 0.06 0.01 -0.07 -0.04 2.70 2.66 2bvuB1 ARG 88 H 0.00 0.15 0.21 -0.55 8.46 8.27 2bvuB1 ARG 88 HA -0.05 0.07 0.48 -0.75 4.34 4.09 2bvuB1 ARG 88 HB2 -0.02 0.08 -0.18 -0.04 1.90 1.74 2bvuB1 ARG 88 HB3 -0.02 0.09 -0.18 -0.04 1.80 1.65 2bvuB1 ARG 88 HG2 -0.00 -0.03 -0.13 -0.04 1.67 1.46 2bvuB1 ARG 88 HG3 0.00 -0.01 -0.37 -0.04 1.67 1.25 2bvuB1 ARG 88 HD2 -0.00 0.02 -0.17 -0.04 3.22 3.03 2bvuB1 ARG 88 HD3 -0.01 0.02 -0.14 -0.04 3.22 3.05 2bvuB1 ILE 89 H -0.03 0.76 0.25 -0.55 8.25 8.68 2bvuB1 ILE 89 HA 0.02 0.22 1.02 -0.75 4.18 4.68 2bvuB1 ILE 89 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2bvuB1 ILE 89 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 2bvuB1 ILE 89 HG13 0.01 -0.13 -0.16 -0.04 1.21 0.89 2bvuB1 ILE 89 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 2bvuB1 ILE 89 HD13 0.02 0.01 -0.12 -0.04 0.88 0.76 2bvuB1 THR 90 H 0.05 0.79 0.38 -0.55 8.28 8.95 2bvuB1 THR 90 HA 0.05 0.28 1.04 -0.75 4.39 5.00 2bvuB1 THR 90 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 2bvuB1 THR 90 HG23 0.02 0.00 -0.19 -0.04 1.22 1.02 2bvuB1 ILE 91 H 0.13 0.81 0.36 -0.55 8.25 8.99 2bvuB1 ILE 91 HA 0.22 0.25 1.11 -0.75 4.18 5.00 2bvuB1 ILE 91 HB 0.23 -0.03 0.13 -0.04 1.89 2.18 2bvuB1 ILE 91 HG12 0.05 0.03 -0.16 -0.04 1.49 1.37 2bvuB1 ILE 91 HG13 0.07 -0.09 -0.35 -0.04 1.21 0.79 2bvuB1 ILE 91 HG23 0.33 0.00 -0.27 -0.04 0.93 0.95 2bvuB1 ILE 91 HD13 -0.06 0.00 -0.19 -0.04 0.88 0.59 2bvuB1 GLU 92 H 0.28 0.92 0.44 -0.55 8.60 9.69 2bvuB1 GLU 92 HA -0.02 0.40 1.07 -0.75 4.29 4.98 2bvuB1 GLU 92 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 2bvuB1 GLU 92 HB3 -0.42 -0.01 -0.04 -0.04 1.99 1.47 2bvuB1 TRP 93 H -0.19 0.68 0.40 -0.55 7.97 8.31 2bvuB1 TRP 93 HA 0.54 0.24 0.92 -0.75 4.62 5.56 2bvuB1 TRP 93 HB2 0.35 0.07 0.01 -0.04 3.23 3.62 2bvuB1 TRP 93 HB3 0.32 -0.07 -0.25 -0.04 3.23 3.18 2bvuB1 TRP 93 HD1 0.14 -0.03 -0.32 -0.04 7.22 6.97 2bvuB1 TRP 93 HE1 0.06 0.42 -0.25 -0.04 10.20 10.39 2bvuB1 TRP 93 HE3 0.09 -0.06 -0.45 -0.04 7.59 7.13 2bvuB1 TRP 93 HZ2 0.03 0.05 -0.14 -0.04 7.44 7.33 2bvuB1 TRP 93 HZ3 0.02 -0.04 -0.34 -0.04 7.13 6.73 2bvuB1 TRP 93 HH2 0.01 0.04 -0.19 -0.04 7.19 7.01 2bvuB1 THR 94 H 0.66 0.70 0.40 -0.55 8.28 9.48 2bvuB1 THR 94 HA 0.14 0.10 0.51 -0.75 4.39 4.39 2bvuB1 THR 94 HB 0.40 -0.09 -0.12 -0.04 4.32 4.47 2bvuB1 THR 94 HG23 0.33 0.06 -0.34 -0.04 1.22 1.23 2bvuB1 ASN 95 H 0.10 0.23 0.18 -0.55 8.53 8.49 2bvuB1 ASN 95 HA 0.08 0.17 0.62 -0.75 4.76 4.86 2bvuB1 ASN 95 HB2 0.03 0.05 0.19 -0.04 2.88 3.10 2bvuB1 ASN 95 HB3 -0.03 0.09 0.00 -0.04 2.79 2.81 2bvuB1 ASN 95 HD21 0.06 -0.10 -0.09 -0.04 7.03 6.85 2bvuB1 ASN 95 HD22 0.03 0.22 -0.07 -0.04 7.74 7.88 2bvuB1 THR 96 H -0.14 0.19 0.07 -0.55 8.28 7.86 2bvuB1 THR 96 HA -0.90 0.04 0.45 -0.75 4.39 3.23 2bvuB1 THR 96 HB -0.72 0.12 -0.05 -0.04 4.32 3.63 2bvuB1 THR 96 HG23 -0.79 -0.03 -0.17 -0.04 1.22 0.18 2bvuB1 PRO 97 HA -0.18 0.12 0.55 -0.51 4.44 4.42 2bvuB1 PRO 97 HB2 -0.11 0.06 0.03 -0.04 2.28 2.22 2bvuB1 PRO 97 HB3 -0.13 0.06 0.11 -0.04 2.02 2.02 2bvuB1 PRO 97 HG2 -0.20 -0.01 0.05 -0.04 2.03 1.83 2bvuB1 PRO 97 HG3 -0.18 0.01 0.06 -0.04 2.03 1.88 2bvuB1 PRO 97 HD2 -1.41 0.03 0.17 -0.04 3.68 2.43 2bvuB1 PRO 97 HD3 -1.68 0.14 0.20 -0.04 3.65 2.26 2bvuB1 ASP 98 H -0.09 0.10 0.15 -0.55 8.40 8.02 2bvuB1 ASP 98 HA -0.08 0.02 0.36 -0.75 4.63 4.17 2bvuB1 ASP 98 HB2 -0.04 -0.01 0.15 -0.04 2.71 2.77 2bvuB1 ASP 98 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 2bvuB1 GLY 99 H -0.05 0.10 0.16 -0.55 8.43 8.10 2bvuB1 GLY 99 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.79 2bvuB1 GLY 99 HA3 -0.02 0.00 0.25 -0.51 4.01 3.73 2bvuB1 ALA 100 H -0.11 0.39 -0.49 -0.55 8.40 7.65 2bvuB1 ALA 100 HA 0.02 -0.04 0.44 -0.75 4.34 4.01 2bvuB1 ALA 100 HB3 -0.16 -0.02 0.04 -0.04 1.41 1.23 2bvuB1 ALA 101 H 0.11 0.02 0.13 -0.55 8.40 8.12 2bvuB1 ALA 101 HA 0.05 0.12 0.37 -0.75 4.34 4.12 2bvuB1 ALA 101 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 2bvuB1 LYS 102 H 0.08 0.14 0.02 -0.55 8.42 8.11 2bvuB1 LYS 102 HA 0.15 0.20 0.80 -0.75 4.32 4.71 2bvuB1 LYS 102 HB2 0.06 0.05 -0.02 -0.04 1.87 1.91 2bvuB1 LYS 102 HB3 0.06 -0.02 0.18 -0.04 1.79 1.98 2bvuB1 LYS 102 HG2 0.08 -0.02 0.05 -0.04 1.46 1.54 2bvuB1 LYS 102 HG3 0.11 -0.01 -0.06 -0.04 1.46 1.46 2bvuB1 LYS 102 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 2bvuB1 LYS 102 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 2bvuB1 LYS 102 HE2 0.07 -0.01 0.02 -0.04 2.99 3.04 2bvuB1 LYS 102 HE3 0.11 0.06 -0.03 -0.04 2.99 3.09 2bvuB1 GLN 103 H 0.28 0.53 -0.15 -0.55 8.47 8.59 2bvuB1 GLN 103 HA 0.08 0.06 0.27 -0.75 4.36 4.02 2bvuB1 PHE 104 H 0.05 0.16 0.04 -0.55 8.34 8.04 2bvuB1 PHE 104 HA -0.34 0.09 0.27 -0.75 4.62 3.89 2bvuB1 PHE 104 HB2 -0.24 -0.04 -0.03 -0.04 3.15 2.80 2bvuB1 PHE 104 HB3 -0.27 0.00 0.03 -0.04 3.06 2.78 2bvuB1 PHE 104 HD2 -0.22 -0.00 -0.14 -0.04 7.28 6.88 2bvuB1 PHE 104 HE2 -0.12 -0.04 -0.28 -0.04 7.38 6.90 2bvuB1 PHE 104 HZ -0.20 0.02 -0.20 -0.04 7.32 6.91 2bvuB1 ARG 105 H -3.11 0.25 0.16 -0.55 8.46 5.21 2bvuB1 ARG 105 HA -0.80 0.14 0.84 -0.75 4.34 3.77 2bvuB1 ARG 106 H -0.46 0.24 0.08 -0.55 8.46 7.76 2bvuB1 ARG 106 HA -0.34 0.12 0.38 -0.75 4.34 3.75 2bvuB1 GLU 107 H -0.42 0.08 -0.24 -0.55 8.60 7.48 2bvuB1 GLU 107 HA -0.11 0.02 0.21 -0.75 4.29 3.66 2bvuB1 TRP 108 H -0.62 0.46 -0.69 -0.55 7.97 6.57 2bvuB1 TRP 108 HA -0.15 0.06 0.43 -0.75 4.62 4.21 2bvuB1 TRP 108 HB2 -0.70 0.04 0.01 -0.04 3.23 2.54 2bvuB1 TRP 108 HB3 -0.23 0.09 -0.02 -0.04 3.23 3.03 2bvuB1 TRP 108 HD1 -0.16 0.02 -0.15 -0.04 7.22 6.89 2bvuB1 TRP 108 HE1 -0.13 -0.02 -0.01 -0.04 10.20 10.00 2bvuB1 TRP 108 HE3 -0.54 0.04 -0.02 -0.04 7.59 7.04 2bvuB1 TRP 108 HZ2 -0.12 -0.04 0.01 -0.04 7.44 7.25 2bvuB1 TRP 108 HZ3 -0.14 -0.01 -0.10 -0.04 7.13 6.84 2bvuB1 TRP 108 HH2 -0.10 0.14 -0.01 -0.04 7.19 7.18 2bvuB1 PHE 109 H -0.16 0.50 -0.03 -0.55 8.34 8.09 2bvuB1 PHE 109 HA 0.08 0.20 0.52 -0.75 4.62 4.66 2bvuB1 PHE 109 HB2 0.06 0.00 -0.02 -0.04 3.15 3.15 2bvuB1 PHE 109 HB3 0.06 -0.01 -0.04 -0.04 3.06 3.03 2bvuB1 PHE 109 HD2 0.16 0.06 -0.18 -0.04 7.28 7.28 2bvuB1 PHE 109 HE2 0.35 -0.02 -0.24 -0.04 7.38 7.44 2bvuB1 PHE 109 HZ 0.49 0.05 -0.38 -0.04 7.32 7.43 2bvuB1 GLN 110 H 0.07 -0.04 -0.30 -0.55 8.47 7.66 2bvuB1 GLN 110 HA 0.07 0.06 0.44 -0.75 4.36 4.17 2bvuB1 GLY 111 H 0.07 0.29 -0.20 -0.55 8.43 8.05 2bvuB1 GLY 111 HA2 0.04 -0.06 0.25 -0.51 4.01 3.72 2bvuB1 GLY 111 HA3 0.05 0.02 0.28 -0.51 4.01 3.86 2bvuB1 ASP 112 H 0.03 0.01 0.13 -0.55 8.40 8.02 2bvuB1 ASP 112 HA 0.02 0.08 0.54 -0.75 4.63 4.53 2bvuB1 ASP 112 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 2bvuB1 ASP 112 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2bvuB1 GLY 113 H 0.02 0.09 0.16 -0.55 8.43 8.16 2bvuB1 GLY 113 HA2 0.01 -0.06 0.31 -0.51 4.01 3.76 2bvuB1 GLY 113 HA3 0.02 0.26 0.84 -0.51 4.01 4.62 2bvuB1 MET 114 H 0.01 0.14 0.14 -0.55 8.47 8.20 2bvuB1 MET 114 HA -0.03 0.02 0.50 -0.75 4.52 4.26 2bvuB1 MET 114 HB2 -0.02 0.02 0.18 -0.04 2.15 2.29 2bvuB1 MET 114 HB3 -0.06 0.08 -0.02 -0.04 2.03 1.98 2bvuB1 MET 114 HG2 -0.04 0.03 0.06 -0.04 2.63 2.64 2bvuB1 MET 114 HG3 -0.02 -0.05 0.01 -0.04 2.56 2.46 2bvuB1 MET 114 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 2bvuB1 VAL 115 H -0.08 0.13 0.27 -0.55 8.24 8.01 2bvuB1 VAL 115 HA -0.12 0.20 0.85 -0.75 4.13 4.31 2bvuB1 VAL 115 HB -0.15 -0.05 0.11 -0.04 2.12 1.99 2bvuB1 VAL 115 HG13 -0.40 -0.02 -0.10 -0.04 0.97 0.40 2bvuB1 VAL 115 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.83 2bvuB1 ARG 116 H -0.54 0.66 0.38 -0.55 8.46 8.40 2bvuB1 ARG 116 HA -0.45 0.13 0.96 -0.75 4.34 4.23 2bvuB1 ARG 116 HB2 -0.72 0.02 -0.08 -0.04 1.90 1.09 2bvuB1 ARG 116 HB3 -2.49 -0.03 -0.01 -0.04 1.80 -0.77 2bvuB1 ARG 116 HG2 -0.76 0.02 -0.02 -0.04 1.67 0.87 2bvuB1 ARG 116 HG3 -0.35 -0.02 0.12 -0.04 1.67 1.38 2bvuB1 ARG 116 HD2 -0.12 0.08 -0.07 -0.04 3.22 3.07 2bvuB1 ARG 116 HD3 0.13 0.05 -0.18 -0.04 3.22 3.18 2bvuB1 ARG 117 H -0.38 0.21 0.21 -0.55 8.46 7.94 2bvuB1 ARG 117 HA -0.12 0.48 1.11 -0.75 4.34 5.05 2bvuB1 ARG 117 HB2 -0.12 -0.04 0.05 -0.04 1.90 1.76 2bvuB1 ARG 117 HB3 -0.04 -0.04 -0.13 -0.04 1.80 1.55 2bvuB1 ARG 117 HG2 -0.06 -0.03 -0.13 -0.04 1.67 1.41 2bvuB1 ARG 117 HG3 -0.15 0.07 -0.25 -0.04 1.67 1.31 2bvuB1 ARG 117 HD2 -0.11 0.00 -0.10 -0.04 3.22 2.96 2bvuB1 ARG 117 HD3 -0.07 -0.02 -0.10 -0.04 3.22 2.99 2bvuB1 LYS 118 H 0.26 0.60 0.35 -0.55 8.42 9.07 2bvuB1 LYS 118 HA 0.12 0.13 0.43 -0.75 4.32 4.25 2bvuB1 LYS 118 HB2 0.44 0.00 0.00 -0.04 1.87 2.28 2bvuB1 LYS 118 HB3 0.19 -0.05 0.00 -0.04 1.79 1.89 2bvuB1 LYS 118 HG2 0.08 0.09 0.02 -0.04 1.46 1.60 2bvuB1 LYS 118 HG3 0.13 -0.00 0.11 -0.04 1.46 1.66 2bvuB1 LYS 118 HD2 0.03 -0.09 -0.08 -0.04 1.69 1.51 2bvuB1 LYS 118 HD3 0.02 -0.01 -0.16 -0.04 1.68 1.49 2bvuB1 LYS 118 HE2 0.01 0.12 0.09 -0.04 2.99 3.17 2bvuB1 LYS 118 HE3 0.04 -0.09 0.05 -0.04 2.99 2.95 2bvuB1 ASN 119 H 0.05 0.20 0.11 -0.55 8.53 8.34 2bvuB1 ASN 119 HA 0.03 0.25 1.10 -0.75 4.76 5.39 2bvuB1 ASN 119 HB2 0.01 -0.01 0.11 -0.04 2.88 2.94 2bvuB1 ASN 119 HB3 0.00 0.02 -0.06 -0.04 2.79 2.71 2bvuB1 ASN 119 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.89 2bvuB1 ASN 119 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 2bvuB1 LEU 120 H -0.00 0.65 0.17 -0.55 8.37 8.64 2bvuB1 LEU 120 HA -0.04 0.35 0.71 -0.75 4.35 4.62 2bvuB1 LEU 120 HB2 -0.04 -0.08 0.04 -0.04 1.64 1.52 2bvuB1 LEU 120 HB3 -0.07 -0.05 -0.19 -0.04 1.64 1.28 2bvuB1 LEU 120 HG -0.01 -0.06 -0.39 -0.04 1.64 1.14 2bvuB1 LEU 120 HD13 -0.04 -0.00 -0.25 -0.04 0.93 0.59 2bvuB1 LEU 120 HD23 -0.03 0.07 -0.41 -0.04 0.89 0.48 2bvuB1 PRO 121 HA -0.06 0.06 0.62 -0.51 4.44 4.55 2bvuB1 PRO 121 HB2 -0.08 -0.03 -0.02 -0.04 2.28 2.11 2bvuB1 PRO 121 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 2bvuB1 PRO 121 HG2 -0.04 0.05 0.12 -0.04 2.03 2.11 2bvuB1 PRO 121 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 2bvuB1 PRO 121 HD2 -0.05 0.45 0.36 -0.04 3.68 4.40 2bvuB1 PRO 121 HD3 -0.03 0.17 -0.13 -0.04 3.65 3.62 2bvuB1 ILE 122 H -0.12 0.45 0.21 -0.55 8.25 8.24 2bvuB1 ILE 122 HA -0.47 0.23 0.81 -0.75 4.18 4.00 2bvuB1 ILE 122 HB -0.17 -0.04 -0.01 -0.04 1.89 1.63 2bvuB1 ILE 122 HG12 -0.12 -0.06 -0.27 -0.04 1.49 1.01 2bvuB1 ILE 122 HG13 -0.03 -0.09 -0.21 -0.04 1.21 0.84 2bvuB1 ILE 122 HG23 -0.95 -0.00 -0.21 -0.04 0.93 -0.27 2bvuB1 ILE 122 HD13 -0.27 0.02 -0.14 -0.04 0.88 0.45 2bvuB1 GLU 123 H -0.50 0.68 0.38 -0.55 8.60 8.62 2bvuB1 GLU 123 HA -0.11 0.21 0.92 -0.75 4.29 4.56 2bvuB1 GLU 123 HB2 -0.18 0.01 -0.08 -0.04 2.09 1.80 2bvuB1 GLU 123 HB3 -0.11 -0.06 -0.12 -0.04 1.99 1.67 2bvuB1 GLU 123 HG2 -0.03 -0.00 0.00 -0.04 2.34 2.27 2bvuB1 GLU 123 HG3 -0.07 0.08 -0.14 -0.04 2.34 2.17 2bvuB1 TYR 124 H 0.14 0.25 0.12 -0.55 8.29 8.24 2bvuB1 TYR 124 HA 0.15 0.27 0.95 -0.75 4.56 5.17 2bvuB1 TYR 124 HB2 0.08 0.00 0.16 -0.04 3.06 3.26 2bvuB1 TYR 124 HB3 0.16 -0.01 -0.06 -0.04 2.98 3.03 2bvuB1 TYR 124 HD2 -0.03 0.12 -0.05 -0.04 7.15 7.15 2bvuB1 TYR 124 HE2 -0.08 -0.02 -0.15 -0.04 6.85 6.56 2bvuB1 ASN 125 H 0.21 0.80 0.22 -0.55 8.53 9.22 2bvuB1 ASN 125 HA 0.11 0.05 0.58 -0.75 4.76 4.74 2bvuB1 ASN 125 HB2 0.05 0.00 -0.06 -0.04 2.88 2.83 2bvuB1 ASN 125 HB3 0.09 0.03 0.09 -0.04 2.79 2.96 2bvuB1 ASN 125 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 2bvuB1 ASN 125 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 2bvuB1 LEU 126 H 0.11 0.20 0.10 -0.55 8.37 8.23 2bvuB1 LEU 126 HA 0.15 0.11 0.34 -0.75 4.35 4.20 2bvuB1 LEU 126 HB2 0.08 0.02 0.08 -0.04 1.64 1.78 2bvuB1 LEU 126 HB3 0.10 -0.02 0.03 -0.04 1.64 1.71 2bvuB1 LEU 126 HG 0.15 0.12 0.02 -0.04 1.64 1.89 2bvuB1 LEU 126 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 2bvuB1 LEU 126 HD23 0.28 -0.02 -0.21 -0.04 0.89 0.90