============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 23 1.000 22.090 105.327 77.439 -99.200 -91.000 TYR 31 0.840 27.224 102.124 68.807 -99.200 -91.000 PHE 37 1.000 26.898 95.874 56.799 -99.200 -91.000 TRP 55 1.040 26.493 109.502 73.950 -99.200 -91.000 TRP6 55 1.020 26.750 107.658 75.397 -99.200 -91.000 PHE 61 1.000 31.563 98.855 65.085 -99.200 -91.000 TYR 81 0.840 45.387 83.081 54.329 -99.200 -91.000 TYR 86 0.840 37.132 92.458 58.009 -99.200 -91.000 PHE 87 1.000 37.651 85.002 55.747 -99.200 -91.000 TYR 95 0.840 41.201 76.619 50.526 -99.200 -91.000 TYR 101 0.840 42.190 64.928 48.465 -99.200 -91.000 TRP 119 1.040 35.035 82.628 50.161 -99.200 -91.000 TRP6 119 1.020 36.928 83.958 50.642 -99.200 -91.000 PHE 125 1.000 43.092 74.654 45.592 -99.200 -91.000 PHE 150 1.000 41.813 59.543 49.566 -99.200 -91.000 PHE 156 1.000 42.010 42.252 44.334 -99.200 -91.000 TYR 162 0.840 44.179 28.081 37.946 -99.200 -91.000 PHE 165 1.000 41.028 29.039 48.932 -99.200 -91.000 PHE 171 1.000 36.647 49.116 48.633 -99.200 -91.000 TRP 181 1.040 46.543 49.241 45.829 -99.200 -91.000 TRP6 181 1.020 44.490 49.955 44.901 -99.200 -91.000 TYR 192 0.840 44.169 19.955 42.885 -99.200 -91.000 HIS 210 0.900 46.056 16.511 44.361 -99.200 -91.000 TYR 211 0.840 42.851 12.491 37.321 -99.200 -91.000 TYR 213 0.840 38.128 24.014 32.851 -99.200 -91.000 TYR 219 0.840 37.044 5.259 34.004 -99.200 -91.000 PHE 225 1.000 34.859 -8.896 32.790 -99.200 -91.000 HIS 231 0.900 38.892 3.789 25.849 -99.200 -91.000 TYR 234 0.840 35.027 16.876 29.579 -99.200 -91.000 TRP 244 1.040 35.566 13.089 38.109 -99.200 -91.000 TRP6 244 1.020 37.541 13.327 36.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ojvA1 MET 1 HA -0.02 -0.07 0.20 -0.75 4.52 3.88 1ojvA1 MET 1 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.09 1ojvA1 MET 1 HB3 -0.02 0.03 0.04 -0.04 2.03 2.05 1ojvA1 MET 1 HG2 -0.03 0.12 -0.08 -0.04 2.63 2.60 1ojvA1 MET 1 HG3 -0.03 -0.06 -0.41 -0.04 2.56 2.03 1ojvA1 MET 1 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 1ojvA1 GLN 2 H -0.03 0.10 0.06 -0.55 8.47 8.06 1ojvA1 GLN 2 HA -0.05 0.02 0.31 -0.75 4.36 3.89 1ojvA1 GLN 2 HB2 -0.03 -0.01 0.25 -0.04 2.15 2.32 1ojvA1 GLN 2 HB3 -0.03 -0.01 0.17 -0.04 2.02 2.11 1ojvA1 GLN 2 HG2 -0.02 0.02 0.07 -0.04 2.40 2.42 1ojvA1 GLN 2 HG3 -0.02 -0.01 0.12 -0.04 2.39 2.44 1ojvA1 GLN 2 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.85 1ojvA1 GLN 2 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 1ojvA1 ASP 3 H -0.05 1.04 -0.45 -0.55 8.40 8.39 1ojvA1 ASP 3 HA -0.06 0.12 0.93 -0.75 4.63 4.86 1ojvA1 ASP 3 HB2 -0.03 -0.11 -0.23 -0.04 2.71 2.31 1ojvA1 ASP 3 HB3 -0.01 0.07 -0.21 -0.04 2.70 2.51 1ojvA1 CYS 4 H -0.11 0.73 0.29 -0.55 8.50 8.86 1ojvA1 CYS 4 HA -0.18 0.14 0.68 -0.75 4.58 4.46 1ojvA1 CYS 4 HB2 -0.73 0.01 -0.03 -0.04 2.97 2.18 1ojvA1 CYS 4 HB3 -0.97 0.10 -0.15 -0.04 2.97 1.92 1ojvA1 GLY 5 H 0.15 0.12 0.05 -0.55 8.43 8.20 1ojvA1 GLY 5 HA2 0.24 0.19 0.71 -0.51 4.01 4.64 1ojvA1 GLY 5 HA3 0.22 -0.04 0.39 -0.51 4.01 4.06 1ojvA1 LEU 6 H 0.24 0.03 0.13 -0.55 8.37 8.23 1ojvA1 LEU 6 HA 0.33 0.09 0.33 -0.75 4.35 4.35 1ojvA1 LEU 6 HB2 0.11 -0.07 0.08 -0.04 1.64 1.72 1ojvA1 LEU 6 HB3 0.06 0.11 0.02 -0.04 1.64 1.78 1ojvA1 LEU 6 HG 0.14 -0.04 0.12 -0.04 1.64 1.81 1ojvA1 LEU 6 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 1ojvA1 LEU 6 HD23 0.20 0.01 0.03 -0.04 0.89 1.08 1ojvA1 PRO 7 HA -1.66 0.06 0.40 -0.51 4.44 2.73 1ojvA1 PRO 7 HB2 -0.62 0.09 -0.07 -0.04 2.28 1.64 1ojvA1 PRO 7 HB3 -1.88 -0.03 -0.01 -0.04 2.02 0.06 1ojvA1 PRO 7 HG2 -0.41 0.03 -0.05 -0.04 2.03 1.56 1ojvA1 PRO 7 HG3 -0.74 -0.00 -0.06 -0.04 2.03 1.18 1ojvA1 PRO 7 HD2 -0.10 0.03 0.14 -0.04 3.68 3.71 1ojvA1 PRO 7 HD3 -0.50 0.19 0.05 -0.04 3.65 3.35 1ojvA1 PRO 8 HA -0.05 0.03 0.32 -0.51 4.44 4.24 1ojvA1 PRO 8 HB2 -0.10 0.03 -0.21 -0.04 2.28 1.96 1ojvA1 PRO 8 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1ojvA1 PRO 8 HG2 -0.08 0.09 -0.03 -0.04 2.03 1.97 1ojvA1 PRO 8 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1ojvA1 PRO 8 HD2 -0.32 0.08 0.03 -0.04 3.68 3.43 1ojvA1 PRO 8 HD3 -0.85 0.08 0.14 -0.04 3.65 2.99 1ojvA1 ASP 9 H -0.02 0.10 0.10 -0.55 8.40 8.03 1ojvA1 ASP 9 HA 0.02 0.14 0.65 -0.75 4.63 4.69 1ojvA1 ASP 9 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 1ojvA1 ASP 9 HB3 -0.02 -0.05 0.15 -0.04 2.70 2.75 1ojvA1 VAL 10 H 0.03 0.24 0.05 -0.55 8.24 8.02 1ojvA1 VAL 10 HA -0.11 0.20 0.80 -0.75 4.13 4.26 1ojvA1 VAL 10 HB -0.19 -0.04 -0.11 -0.04 2.12 1.74 1ojvA1 VAL 10 HG13 -0.11 0.02 -0.27 -0.04 0.97 0.57 1ojvA1 VAL 10 HG23 -0.53 0.04 -0.34 -0.04 0.95 0.08 1ojvA1 PRO 11 HA -0.12 0.03 0.47 -0.51 4.44 4.30 1ojvA1 PRO 11 HB2 -0.14 0.01 0.10 -0.04 2.28 2.21 1ojvA1 PRO 11 HB3 -0.10 0.03 0.07 -0.04 2.02 1.97 1ojvA1 PRO 11 HG2 -0.07 0.01 0.10 -0.04 2.03 2.03 1ojvA1 PRO 11 HG3 -0.06 0.06 0.04 -0.04 2.03 2.02 1ojvA1 PRO 11 HD2 -0.09 0.06 0.21 -0.04 3.68 3.81 1ojvA1 PRO 11 HD3 -0.07 0.35 0.05 -0.04 3.65 3.94 1ojvA1 ASN 12 H -0.21 0.15 0.19 -0.55 8.53 8.12 1ojvA1 ASN 12 HA -0.41 0.01 0.30 -0.75 4.76 3.90 1ojvA1 ASN 12 HB2 -0.78 0.25 -0.02 -0.04 2.88 2.28 1ojvA1 ASN 12 HB3 -1.97 -0.03 0.09 -0.04 2.79 0.84 1ojvA1 ASN 12 HD21 -0.10 -0.02 -0.11 -0.04 7.03 6.75 1ojvA1 ASN 12 HD22 -0.35 0.11 -0.19 -0.04 7.74 7.27 1ojvA1 ALA 13 H -0.17 0.42 -0.30 -0.55 8.40 7.81 1ojvA1 ALA 13 HA -0.11 0.21 0.74 -0.75 4.34 4.43 1ojvA1 ALA 13 HB3 -0.09 -0.03 -0.32 -0.04 1.41 0.93 1ojvA1 GLN 14 H 0.08 0.60 0.19 -0.55 8.47 8.79 1ojvA1 GLN 14 HA 0.03 0.20 0.87 -0.75 4.36 4.70 1ojvA1 GLN 14 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 1ojvA1 GLN 14 HB3 -0.02 0.07 -0.01 -0.04 2.02 2.01 1ojvA1 GLN 14 HG2 -0.01 -0.05 -0.29 -0.04 2.40 2.00 1ojvA1 GLN 14 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 1ojvA1 GLN 14 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1ojvA1 GLN 14 HE22 -0.02 -0.07 -0.04 -0.04 7.69 7.52 1ojvA1 PRO 15 HA -0.59 0.21 0.58 -0.51 4.44 4.13 1ojvA1 PRO 15 HB2 -0.55 0.03 -0.20 -0.04 2.28 1.52 1ojvA1 PRO 15 HB3 -1.53 0.04 -0.11 -0.04 2.02 0.38 1ojvA1 PRO 15 HG2 -0.21 -0.03 0.00 -0.04 2.03 1.75 1ojvA1 PRO 15 HG3 -0.27 0.15 -0.04 -0.04 2.03 1.82 1ojvA1 PRO 15 HD2 -0.07 0.08 0.22 -0.04 3.68 3.88 1ojvA1 PRO 15 HD3 0.03 0.17 0.02 -0.04 3.65 3.83 1ojvA1 ALA 16 H -0.25 0.50 0.24 -0.55 8.40 8.34 1ojvA1 ALA 16 HA -0.07 0.07 0.90 -0.75 4.34 4.48 1ojvA1 ALA 16 HB3 -0.05 0.00 0.17 -0.04 1.41 1.48 1ojvA1 LEU 17 H -0.02 0.14 0.12 -0.55 8.37 8.07 1ojvA1 LEU 17 HA 0.11 0.26 0.82 -0.75 4.35 4.79 1ojvA1 LEU 17 HB2 0.09 -0.13 0.04 -0.04 1.64 1.60 1ojvA1 LEU 17 HB3 0.33 0.19 0.11 -0.04 1.64 2.23 1ojvA1 LEU 17 HG -0.05 0.04 -0.17 -0.04 1.64 1.42 1ojvA1 LEU 17 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 1ojvA1 LEU 17 HD23 -0.21 0.03 -0.28 -0.04 0.89 0.38 1ojvA1 GLU 18 H 0.02 0.03 0.05 -0.55 8.60 8.15 1ojvA1 GLU 18 HA 0.02 0.01 0.29 -0.75 4.29 3.87 1ojvA1 GLU 18 HB2 0.06 0.14 0.04 -0.04 2.09 2.29 1ojvA1 GLU 18 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 1ojvA1 GLU 18 HG2 0.02 -0.09 -0.18 -0.04 2.34 2.05 1ojvA1 GLU 18 HG3 0.06 0.12 -0.39 -0.04 2.34 2.08 1ojvA1 GLY 19 H 0.03 0.00 -0.27 -0.55 8.43 7.65 1ojvA1 GLY 19 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1ojvA1 GLY 19 HA3 0.00 0.12 0.50 -0.51 4.01 4.12 1ojvA1 ARG 20 H 0.02 0.31 -0.24 -0.55 8.46 8.00 1ojvA1 ARG 20 HA -0.09 0.18 0.95 -0.75 4.34 4.62 1ojvA1 ARG 20 HB2 -0.26 -0.14 0.18 -0.04 1.90 1.64 1ojvA1 ARG 20 HB3 -0.11 0.03 -0.10 -0.04 1.80 1.58 1ojvA1 ARG 20 HG2 -0.04 0.16 0.01 -0.04 1.67 1.75 1ojvA1 ARG 20 HG3 -0.81 -0.02 -0.17 -0.04 1.67 0.63 1ojvA1 ARG 20 HD2 -0.39 0.52 0.19 -0.04 3.22 3.50 1ojvA1 ARG 20 HD3 -0.13 -0.10 0.03 -0.04 3.22 2.99 1ojvA1 THR 21 H -0.22 0.07 0.18 -0.55 8.28 7.76 1ojvA1 THR 21 HA 0.03 0.18 0.74 -0.75 4.39 4.59 1ojvA1 THR 21 HB 0.02 -0.01 0.08 -0.04 4.32 4.36 1ojvA1 THR 21 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1ojvA1 SER 22 H -0.48 0.04 0.11 -0.55 8.46 7.59 1ojvA1 SER 22 HA -0.04 0.36 0.87 -0.75 4.49 4.93 1ojvA1 SER 22 HB2 -0.08 -0.04 -0.12 -0.04 3.95 3.68 1ojvA1 SER 22 HB3 -0.15 -0.06 0.03 -0.04 3.93 3.71 1ojvA1 PHE 23 H 0.18 0.68 0.21 -0.55 8.34 8.85 1ojvA1 PHE 23 HA 0.05 0.18 0.87 -0.75 4.62 4.96 1ojvA1 PHE 23 HB2 0.13 -0.05 -0.05 -0.04 3.15 3.14 1ojvA1 PHE 23 HB3 0.16 0.01 -0.01 -0.04 3.06 3.18 1ojvA1 PHE 23 HD2 0.25 0.12 -0.24 -0.04 7.28 7.36 1ojvA1 PHE 23 HE2 0.11 0.04 -0.28 -0.04 7.38 7.21 1ojvA1 PHE 23 HZ 0.03 0.06 -0.15 -0.04 7.32 7.22 1ojvA1 PRO 24 HA -0.02 0.22 0.72 -0.51 4.44 4.85 1ojvA1 PRO 24 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 1ojvA1 PRO 24 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 1ojvA1 PRO 24 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 1ojvA1 PRO 24 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1ojvA1 PRO 24 HD2 0.15 0.10 0.24 -0.04 3.68 4.14 1ojvA1 PRO 24 HD3 0.02 0.15 0.11 -0.04 3.65 3.88 1ojvA1 GLU 25 H -0.05 0.40 0.23 -0.55 8.60 8.63 1ojvA1 GLU 25 HA -0.14 0.04 0.30 -0.75 4.29 3.74 1ojvA1 GLU 25 HB2 -0.06 0.04 0.14 -0.04 2.09 2.17 1ojvA1 GLU 25 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 1ojvA1 GLU 25 HG2 -0.10 0.14 -0.15 -0.04 2.34 2.19 1ojvA1 GLU 25 HG3 -0.08 -0.08 -0.15 -0.04 2.34 2.00 1ojvA1 ASP 26 H -0.09 1.01 0.39 -0.55 8.40 9.17 1ojvA1 ASP 26 HA -0.01 -0.02 0.35 -0.75 4.63 4.20 1ojvA1 ASP 26 HB2 -0.01 0.37 -0.12 -0.04 2.71 2.92 1ojvA1 ASP 26 HB3 0.00 -0.05 0.15 -0.04 2.70 2.76 1ojvA1 THR 27 H -0.01 0.38 -0.29 -0.55 8.28 7.81 1ojvA1 THR 27 HA 0.08 0.03 0.55 -0.75 4.39 4.30 1ojvA1 THR 27 HB 0.13 -0.02 0.04 -0.04 4.32 4.43 1ojvA1 THR 27 HG23 0.29 -0.02 -0.23 -0.04 1.22 1.21 1ojvA1 VAL 28 H 0.08 0.17 0.21 -0.55 8.24 8.15 1ojvA1 VAL 28 HA 0.14 0.30 1.13 -0.75 4.13 4.94 1ojvA1 VAL 28 HB 0.04 -0.04 0.17 -0.04 2.12 2.24 1ojvA1 VAL 28 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 1ojvA1 VAL 28 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1ojvA1 ILE 29 H 0.04 0.59 0.24 -0.55 8.25 8.57 1ojvA1 ILE 29 HA -0.10 0.21 1.08 -0.75 4.18 4.61 1ojvA1 ILE 29 HB -0.47 -0.04 0.03 -0.04 1.89 1.36 1ojvA1 ILE 29 HG12 -0.26 0.16 -0.01 -0.04 1.49 1.34 1ojvA1 ILE 29 HG13 -0.09 -0.03 -0.43 -0.04 1.21 0.62 1ojvA1 ILE 29 HG23 -0.56 0.01 -0.19 -0.04 0.93 0.15 1ojvA1 ILE 29 HD13 -0.88 -0.00 -0.16 -0.04 0.88 -0.21 1ojvA1 THR 30 H -0.11 0.20 0.23 -0.55 8.28 8.06 1ojvA1 THR 30 HA -0.00 0.20 1.07 -0.75 4.39 4.90 1ojvA1 THR 30 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 1ojvA1 THR 30 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.18 1ojvA1 TYR 31 H 0.18 0.91 0.39 -0.55 8.29 9.22 1ojvA1 TYR 31 HA 0.00 0.17 0.81 -0.75 4.56 4.78 1ojvA1 TYR 31 HB2 0.18 0.03 -0.06 -0.04 3.06 3.18 1ojvA1 TYR 31 HB3 0.22 -0.06 -0.26 -0.04 2.98 2.83 1ojvA1 TYR 31 HD2 -0.07 0.01 -0.36 -0.04 7.15 6.69 1ojvA1 TYR 31 HE2 -0.19 0.02 -0.16 -0.04 6.85 6.48 1ojvA1 LYS 32 H 0.12 0.67 0.26 -0.55 8.42 8.91 1ojvA1 LYS 32 HA 0.16 0.12 0.93 -0.75 4.32 4.78 1ojvA1 LYS 32 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1ojvA1 LYS 32 HB3 0.05 0.10 0.01 -0.04 1.79 1.91 1ojvA1 LYS 32 HG2 0.06 0.07 -0.09 -0.04 1.46 1.45 1ojvA1 LYS 32 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.34 1ojvA1 LYS 32 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1ojvA1 LYS 32 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1ojvA1 LYS 32 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1ojvA1 LYS 32 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ojvA1 CYS 33 H 0.09 0.08 0.09 -0.55 8.50 8.22 1ojvA1 CYS 33 HA -0.17 0.11 0.49 -0.75 4.58 4.25 1ojvA1 CYS 33 HB2 0.03 -0.01 -0.01 -0.04 2.97 2.94 1ojvA1 CYS 33 HB3 0.02 0.11 -0.18 -0.04 2.97 2.88 1ojvA1 GLU 34 H -0.14 0.66 0.26 -0.55 8.60 8.84 1ojvA1 GLU 34 HA 0.03 0.08 0.56 -0.75 4.29 4.21 1ojvA1 GLU 34 HB2 -0.07 0.04 0.02 -0.04 2.09 2.03 1ojvA1 GLU 34 HB3 0.05 -0.08 0.09 -0.04 1.99 2.01 1ojvA1 GLU 34 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 1ojvA1 GLU 34 HG3 -0.07 0.02 -0.37 -0.04 2.34 1.88 1ojvA1 GLU 35 H 0.07 0.06 0.12 -0.55 8.60 8.31 1ojvA1 GLU 35 HA 0.07 0.03 0.43 -0.75 4.29 4.07 1ojvA1 GLU 35 HB2 0.06 -0.02 0.16 -0.04 2.09 2.24 1ojvA1 GLU 35 HB3 0.05 0.03 -0.05 -0.04 1.99 1.98 1ojvA1 GLU 35 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 1ojvA1 GLU 35 HG3 0.04 0.02 0.08 -0.04 2.34 2.43 1ojvA1 SER 36 H 0.03 0.13 0.20 -0.55 8.46 8.27 1ojvA1 SER 36 HA -0.07 0.01 0.36 -0.75 4.49 4.04 1ojvA1 SER 36 HB2 -0.15 0.25 0.28 -0.04 3.95 4.28 1ojvA1 SER 36 HB3 -0.20 -0.04 0.23 -0.04 3.93 3.88 1ojvA1 PHE 37 H 0.14 0.32 -0.12 -0.55 8.34 8.12 1ojvA1 PHE 37 HA -0.01 0.13 1.35 -0.75 4.62 5.34 1ojvA1 PHE 37 HB2 -0.05 0.27 -0.02 -0.04 3.15 3.31 1ojvA1 PHE 37 HB3 -0.08 -0.10 -0.09 -0.04 3.06 2.74 1ojvA1 PHE 37 HD2 -0.05 0.09 -0.55 -0.04 7.28 6.74 1ojvA1 PHE 37 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.18 1ojvA1 PHE 37 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 1ojvA1 VAL 38 H 0.16 0.88 0.29 -0.55 8.24 9.03 1ojvA1 VAL 38 HA 0.08 0.11 0.88 -0.75 4.13 4.45 1ojvA1 VAL 38 HB 0.28 -0.06 -0.05 -0.04 2.12 2.25 1ojvA1 VAL 38 HG13 0.08 0.06 -0.06 -0.04 0.97 1.01 1ojvA1 VAL 38 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 1ojvA1 LYS 39 H 0.03 0.08 0.13 -0.55 8.42 8.11 1ojvA1 LYS 39 HA -0.03 0.21 0.62 -0.75 4.32 4.37 1ojvA1 LYS 39 HB2 0.29 0.10 0.05 -0.04 1.87 2.27 1ojvA1 LYS 39 HB3 0.16 -0.07 0.11 -0.04 1.79 1.95 1ojvA1 LYS 39 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.37 1ojvA1 LYS 39 HG3 -0.01 0.02 -0.26 -0.04 1.46 1.17 1ojvA1 LYS 39 HD2 0.09 -0.01 0.05 -0.04 1.69 1.78 1ojvA1 LYS 39 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1ojvA1 LYS 39 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1ojvA1 LYS 39 HE3 0.06 0.04 -0.00 -0.04 2.99 3.05 1ojvA1 ILE 40 H -0.03 0.78 0.35 -0.55 8.25 8.80 1ojvA1 ILE 40 HA -0.91 0.11 0.70 -0.75 4.18 3.33 1ojvA1 ILE 40 HB -0.05 -0.03 0.12 -0.04 1.89 1.89 1ojvA1 ILE 40 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.29 1ojvA1 ILE 40 HG13 -0.08 0.06 -0.18 -0.04 1.21 0.97 1ojvA1 ILE 40 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.70 1ojvA1 ILE 40 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.65 1ojvA1 PRO 41 HA -0.09 -0.04 0.41 -0.51 4.44 4.22 1ojvA1 PRO 41 HB2 -0.04 0.02 0.05 -0.04 2.28 2.27 1ojvA1 PRO 41 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1ojvA1 PRO 41 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 1ojvA1 PRO 41 HG3 -0.13 0.03 0.11 -0.04 2.03 1.99 1ojvA1 PRO 41 HD2 -0.71 0.07 0.22 -0.04 3.68 3.21 1ojvA1 PRO 41 HD3 -0.89 0.42 0.35 -0.04 3.65 3.48 1ojvA1 GLY 42 H -0.05 0.09 0.20 -0.55 8.43 8.12 1ojvA1 GLY 42 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 1ojvA1 GLY 42 HA3 -0.02 0.08 0.53 -0.51 4.01 4.09 1ojvA1 GLU 43 H -0.05 0.17 0.04 -0.55 8.60 8.22 1ojvA1 GLU 43 HA -0.04 0.12 0.95 -0.75 4.29 4.57 1ojvA1 GLU 43 HB2 0.02 0.25 0.10 -0.04 2.09 2.41 1ojvA1 GLU 43 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 1ojvA1 GLU 43 HG2 -0.01 0.07 -0.20 -0.04 2.34 2.16 1ojvA1 GLU 43 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.12 1ojvA1 LYS 44 H -0.09 0.11 0.16 -0.55 8.42 8.05 1ojvA1 LYS 44 HA -0.15 0.03 0.61 -0.75 4.32 4.04 1ojvA1 LYS 44 HB2 -0.13 -0.01 0.17 -0.04 1.87 1.85 1ojvA1 LYS 44 HB3 -0.15 0.05 0.11 -0.04 1.79 1.77 1ojvA1 LYS 44 HG2 -0.07 0.01 0.06 -0.04 1.46 1.42 1ojvA1 LYS 44 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1ojvA1 LYS 44 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.63 1ojvA1 LYS 44 HD3 -0.05 -0.03 0.08 -0.04 1.68 1.63 1ojvA1 LYS 44 HE2 -0.06 0.04 0.09 -0.04 2.99 3.02 1ojvA1 LYS 44 HE3 -0.05 0.03 0.07 -0.04 2.99 3.00 1ojvA1 ASP 45 H -0.27 0.09 0.19 -0.55 8.40 7.86 1ojvA1 ASP 45 HA -1.55 0.21 0.82 -0.75 4.63 3.35 1ojvA1 ASP 45 HB2 -0.42 0.10 0.21 -0.04 2.71 2.56 1ojvA1 ASP 45 HB3 -0.53 0.06 -0.08 -0.04 2.70 2.11 1ojvA1 SER 46 H -0.20 0.15 0.11 -0.55 8.46 7.98 1ojvA1 SER 46 HA 0.08 0.23 0.81 -0.75 4.49 4.86 1ojvA1 SER 46 HB2 -0.01 0.10 -0.10 -0.04 3.95 3.91 1ojvA1 SER 46 HB3 -0.04 -0.03 -0.08 -0.04 3.93 3.74 1ojvA1 VAL 47 H 0.03 0.64 0.34 -0.55 8.24 8.70 1ojvA1 VAL 47 HA 0.05 0.19 0.83 -0.75 4.13 4.44 1ojvA1 VAL 47 HB 0.18 -0.04 0.04 -0.04 2.12 2.27 1ojvA1 VAL 47 HG13 -0.05 0.02 -0.28 -0.04 0.97 0.62 1ojvA1 VAL 47 HG23 -0.26 -0.00 -0.06 -0.04 0.95 0.59 1ojvA1 ILE 48 H 0.23 0.13 0.23 -0.55 8.25 8.29 1ojvA1 ILE 48 HA 0.27 0.43 1.01 -0.75 4.18 5.14 1ojvA1 ILE 48 HB 0.08 0.03 -0.15 -0.04 1.89 1.80 1ojvA1 ILE 48 HG12 0.02 -0.04 -0.33 -0.04 1.49 1.10 1ojvA1 ILE 48 HG13 0.06 0.12 -0.23 -0.04 1.21 1.12 1ojvA1 ILE 48 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.90 1ojvA1 ILE 48 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1ojvA1 CYS 49 H 0.02 0.58 0.14 -0.55 8.50 8.70 1ojvA1 CYS 49 HA -0.65 0.13 0.68 -0.75 4.58 3.99 1ojvA1 CYS 49 HB2 -1.26 0.07 -0.03 -0.04 2.97 1.72 1ojvA1 CYS 49 HB3 -0.30 -0.13 0.16 -0.04 2.97 2.67 1ojvA1 LEU 50 H -0.18 0.72 0.34 -0.55 8.37 8.70 1ojvA1 LEU 50 HA -0.08 0.11 0.89 -0.75 4.35 4.51 1ojvA1 LEU 50 HB2 -0.05 0.12 0.01 -0.04 1.64 1.69 1ojvA1 LEU 50 HB3 -0.03 -0.09 0.13 -0.04 1.64 1.61 1ojvA1 LEU 50 HG -0.01 0.12 0.04 -0.04 1.64 1.74 1ojvA1 LEU 50 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 1ojvA1 LEU 50 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1ojvA1 LYS 51 H -0.05 0.09 0.14 -0.55 8.42 8.05 1ojvA1 LYS 51 HA -0.06 0.01 0.36 -0.75 4.32 3.87 1ojvA1 LYS 51 HB2 -0.03 0.03 0.07 -0.04 1.87 1.90 1ojvA1 LYS 51 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1ojvA1 LYS 51 HG2 -0.04 -0.06 0.13 -0.04 1.46 1.45 1ojvA1 LYS 51 HG3 -0.03 0.03 0.06 -0.04 1.46 1.49 1ojvA1 LYS 51 HD2 -0.03 0.01 0.03 -0.04 1.69 1.67 1ojvA1 LYS 51 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1ojvA1 LYS 51 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1ojvA1 LYS 51 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1ojvA1 GLY 52 H -0.05 0.12 0.14 -0.55 8.43 8.09 1ojvA1 GLY 52 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1ojvA1 GLY 52 HA3 -0.04 0.11 0.55 -0.51 4.01 4.13 1ojvA1 SER 53 H -0.10 0.05 -0.13 -0.55 8.46 7.74 1ojvA1 SER 53 HA -0.18 -0.02 0.11 -0.75 4.49 3.65 1ojvA1 SER 53 HB2 -0.07 0.26 0.10 -0.04 3.95 4.20 1ojvA1 SER 53 HB3 -0.05 0.19 0.04 -0.04 3.93 4.07 1ojvA1 GLN 54 H -0.17 0.36 -0.19 -0.55 8.47 7.92 1ojvA1 GLN 54 HA -0.05 0.15 0.84 -0.75 4.36 4.54 1ojvA1 GLN 54 HB2 -0.04 0.04 -0.27 -0.04 2.15 1.85 1ojvA1 GLN 54 HB3 -0.03 -0.05 -0.11 -0.04 2.02 1.79 1ojvA1 GLN 54 HG2 0.05 0.10 -0.03 -0.04 2.40 2.47 1ojvA1 GLN 54 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 1ojvA1 GLN 54 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.86 1ojvA1 GLN 54 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1ojvA1 TRP 55 H 0.20 0.16 0.10 -0.55 7.97 7.88 1ojvA1 TRP 55 HA -0.01 0.14 0.77 -0.75 4.62 4.76 1ojvA1 TRP 55 HB2 -0.00 -0.02 0.06 -0.04 3.23 3.23 1ojvA1 TRP 55 HB3 -0.01 0.08 -0.00 -0.04 3.23 3.26 1ojvA1 TRP 55 HD1 0.01 0.01 -0.09 -0.04 7.22 7.11 1ojvA1 TRP 55 HE1 0.02 0.28 -0.69 -0.04 10.20 9.77 1ojvA1 TRP 55 HE3 -0.04 -0.05 -0.46 -0.04 7.59 7.00 1ojvA1 TRP 55 HZ2 -0.35 0.22 -0.21 -0.04 7.44 7.05 1ojvA1 TRP 55 HZ3 -0.12 0.11 -0.26 -0.04 7.13 6.82 1ojvA1 TRP 55 HH2 -0.47 -0.01 -0.20 -0.04 7.19 6.47 1ojvA1 SER 56 H 0.27 0.33 0.33 -0.55 8.46 8.85 1ojvA1 SER 56 HA 0.08 0.04 0.51 -0.75 4.49 4.37 1ojvA1 SER 56 HB2 0.05 0.02 0.18 -0.04 3.95 4.15 1ojvA1 SER 56 HB3 0.07 0.01 0.18 -0.04 3.93 4.15 1ojvA1 ASP 57 H 0.03 0.04 0.17 -0.55 8.40 8.10 1ojvA1 ASP 57 HA 0.02 0.13 0.52 -0.75 4.63 4.54 1ojvA1 ASP 57 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 1ojvA1 ASP 57 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 1ojvA1 ILE 58 H -0.04 0.27 0.13 -0.55 8.25 8.06 1ojvA1 ILE 58 HA -0.08 0.09 0.60 -0.75 4.18 4.03 1ojvA1 ILE 58 HB -0.14 0.09 -0.30 -0.04 1.89 1.50 1ojvA1 ILE 58 HG12 -0.16 0.12 -0.31 -0.04 1.49 1.10 1ojvA1 ILE 58 HG13 -0.20 -0.02 -0.06 -0.04 1.21 0.88 1ojvA1 ILE 58 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 1ojvA1 ILE 58 HD13 -0.55 -0.01 -0.36 -0.04 0.88 -0.07 1ojvA1 GLU 59 H -0.05 0.18 0.09 -0.55 8.60 8.27 1ojvA1 GLU 59 HA -0.03 0.14 0.89 -0.75 4.29 4.54 1ojvA1 GLU 59 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 1ojvA1 GLU 59 HB3 -0.00 0.11 0.06 -0.04 1.99 2.12 1ojvA1 GLU 59 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1ojvA1 GLU 59 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 1ojvA1 GLU 60 H -0.02 0.08 0.14 -0.55 8.60 8.25 1ojvA1 GLU 60 HA -0.07 0.03 0.42 -0.75 4.29 3.92 1ojvA1 GLU 60 HB2 -0.04 -0.00 0.12 -0.04 2.09 2.14 1ojvA1 GLU 60 HB3 -0.11 0.08 0.12 -0.04 1.99 2.04 1ojvA1 GLU 60 HG2 -0.09 0.04 0.14 -0.04 2.34 2.40 1ojvA1 GLU 60 HG3 -0.04 -0.06 0.19 -0.04 2.34 2.38 1ojvA1 PHE 61 H -0.35 0.09 0.17 -0.55 8.34 7.69 1ojvA1 PHE 61 HA -0.06 0.20 0.84 -0.75 4.62 4.84 1ojvA1 PHE 61 HB2 -0.08 -0.08 0.15 -0.04 3.15 3.10 1ojvA1 PHE 61 HB3 -0.09 0.17 -0.03 -0.04 3.06 3.07 1ojvA1 PHE 61 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 1ojvA1 PHE 61 HE2 -0.16 -0.04 -0.14 -0.04 7.38 7.00 1ojvA1 PHE 61 HZ 0.03 -0.06 -0.34 -0.04 7.32 6.91 1ojvA1 CYS 62 H -0.32 0.10 0.05 -0.55 8.50 7.78 1ojvA1 CYS 62 HA -0.13 0.28 0.97 -0.75 4.58 4.95 1ojvA1 CYS 62 HB2 -0.44 0.02 -0.12 -0.04 2.97 2.39 1ojvA1 CYS 62 HB3 -0.08 0.06 -0.18 -0.04 2.97 2.73 1ojvA1 ASN 63 H 0.19 0.59 0.31 -0.55 8.53 9.08 1ojvA1 ASN 63 HA 0.27 0.08 0.59 -0.75 4.76 4.95 1ojvA1 ASN 63 HB2 0.32 -0.00 -0.07 -0.04 2.88 3.09 1ojvA1 ASN 63 HB3 0.14 0.26 0.09 -0.04 2.79 3.24 1ojvA1 ASN 63 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.02 1ojvA1 ASN 63 HD22 0.23 -0.01 -0.05 -0.04 7.74 7.87 1ojvA1 ARG 64 H -0.60 0.41 0.29 -0.55 8.46 8.00 1ojvA1 ARG 64 HA -0.26 0.13 0.52 -0.75 4.34 3.97 1ojvA1 ARG 64 HB2 -0.03 -0.01 0.22 -0.04 1.90 2.04 1ojvA1 ARG 64 HB3 -0.10 -0.02 0.16 -0.04 1.80 1.80 1ojvA1 ARG 64 HG2 -0.19 -0.02 0.07 -0.04 1.67 1.49 1ojvA1 ARG 64 HG3 -0.20 0.01 0.08 -0.04 1.67 1.53 1ojvA1 ARG 64 HD2 -0.43 0.03 0.20 -0.04 3.22 2.97 1ojvA1 ARG 64 HD3 -0.92 -0.02 0.34 -0.04 3.22 2.59 1ojvA1 SER 65 H -0.14 0.36 0.12 -0.55 8.46 8.26 1ojvA1 SER 65 HA -0.15 0.10 0.35 -0.75 4.49 4.04 1ojvA1 SER 65 HB2 -0.13 -0.03 -0.26 -0.04 3.95 3.49 1ojvA1 SER 65 HB3 0.01 -0.03 -0.27 -0.04 3.93 3.60 1ojvA1 CYS 66 H -0.14 0.61 0.14 -0.55 8.50 8.57 1ojvA1 CYS 66 HA -0.23 0.15 0.63 -0.75 4.58 4.38 1ojvA1 CYS 66 HB2 -0.70 0.05 -0.01 -0.04 2.97 2.27 1ojvA1 CYS 66 HB3 -0.80 0.12 -0.12 -0.04 2.97 2.13 1ojvA1 GLU 67 H 0.00 0.10 0.09 -0.55 8.60 8.24 1ojvA1 GLU 67 HA 0.19 0.10 0.43 -0.75 4.29 4.26 1ojvA1 GLU 67 HB2 0.17 -0.04 0.03 -0.04 2.09 2.22 1ojvA1 GLU 67 HB3 0.17 0.03 0.06 -0.04 1.99 2.22 1ojvA1 GLU 67 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 1ojvA1 GLU 67 HG3 0.07 0.02 -0.02 -0.04 2.34 2.37 1ojvA1 VAL 68 H 0.26 0.06 0.09 -0.55 8.24 8.10 1ojvA1 VAL 68 HA 0.47 0.12 0.38 -0.75 4.13 4.34 1ojvA1 VAL 68 HB 0.17 -0.11 0.14 -0.04 2.12 2.28 1ojvA1 VAL 68 HG13 0.09 0.04 -0.13 -0.04 0.97 0.93 1ojvA1 VAL 68 HG23 0.31 0.03 0.08 -0.04 0.95 1.33 1ojvA1 PRO 69 HA -0.70 -0.07 0.32 -0.51 4.44 3.48 1ojvA1 PRO 69 HB2 -0.38 0.02 -0.04 -0.04 2.28 1.84 1ojvA1 PRO 69 HB3 -0.80 -0.03 0.01 -0.04 2.02 1.17 1ojvA1 PRO 69 HG2 -0.93 0.00 -0.02 -0.04 2.03 1.04 1ojvA1 PRO 69 HG3 -2.37 0.00 -0.01 -0.04 2.03 -0.39 1ojvA1 PRO 69 HD2 -0.26 0.13 0.12 -0.04 3.68 3.63 1ojvA1 PRO 69 HD3 -0.58 0.21 0.11 -0.04 3.65 3.35 1ojvA1 THR 70 H -0.08 0.00 0.11 -0.55 8.28 7.76 1ojvA1 THR 70 HA 0.02 0.11 0.45 -0.75 4.39 4.22 1ojvA1 THR 70 HB -0.01 -0.03 -0.02 -0.04 4.32 4.22 1ojvA1 THR 70 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1ojvA1 ARG 71 H 0.01 0.09 0.13 -0.55 8.46 8.13 1ojvA1 ARG 71 HA 0.01 0.09 0.48 -0.75 4.34 4.18 1ojvA1 ARG 71 HB2 0.01 -0.00 0.14 -0.04 1.90 2.00 1ojvA1 ARG 71 HB3 -0.00 -0.05 0.09 -0.04 1.80 1.80 1ojvA1 ARG 71 HG2 0.01 0.08 0.01 -0.04 1.67 1.72 1ojvA1 ARG 71 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 1ojvA1 ARG 71 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1ojvA1 ARG 71 HD3 -0.01 -0.03 -0.23 -0.04 3.22 2.91 1ojvA1 LEU 72 H 0.00 0.25 0.25 -0.55 8.37 8.33 1ojvA1 LEU 72 HA -0.10 0.11 0.79 -0.75 4.35 4.40 1ojvA1 LEU 72 HB2 -0.14 0.21 0.16 -0.04 1.64 1.83 1ojvA1 LEU 72 HB3 -0.24 -0.16 0.10 -0.04 1.64 1.30 1ojvA1 LEU 72 HG -0.14 0.18 0.00 -0.04 1.64 1.64 1ojvA1 LEU 72 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 1ojvA1 LEU 72 HD23 -0.14 -0.01 -0.28 -0.04 0.89 0.42 1ojvA1 ASN 73 H -0.12 0.14 0.15 -0.55 8.53 8.16 1ojvA1 ASN 73 HA -0.07 0.18 0.56 -0.75 4.76 4.67 1ojvA1 ASN 73 HB2 -0.02 -0.01 0.00 -0.04 2.88 2.81 1ojvA1 ASN 73 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 1ojvA1 ASN 73 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 1ojvA1 ASN 73 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 1ojvA1 SER 74 H -0.34 -0.04 -0.11 -0.55 8.46 7.41 1ojvA1 SER 74 HA -2.13 0.21 0.57 -0.75 4.49 2.39 1ojvA1 SER 74 HB2 -0.48 0.14 -0.04 -0.04 3.95 3.53 1ojvA1 SER 74 HB3 -0.41 -0.03 -0.03 -0.04 3.93 3.42 1ojvA1 ALA 75 H -0.24 0.06 -0.19 -0.55 8.40 7.49 1ojvA1 ALA 75 HA -0.03 0.18 0.91 -0.75 4.34 4.65 1ojvA1 ALA 75 HB3 0.06 -0.01 -0.22 -0.04 1.41 1.19 1ojvA1 SER 76 H 0.10 0.68 0.22 -0.55 8.46 8.91 1ojvA1 SER 76 HA 0.10 0.15 0.93 -0.75 4.49 4.92 1ojvA1 SER 76 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1ojvA1 SER 76 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 1ojvA1 LEU 77 H -0.09 0.14 0.10 -0.55 8.37 7.97 1ojvA1 LEU 77 HA -0.65 0.08 0.49 -0.75 4.35 3.51 1ojvA1 LEU 77 HB2 -0.22 0.02 0.10 -0.04 1.64 1.49 1ojvA1 LEU 77 HB3 -0.12 -0.05 -0.11 -0.04 1.64 1.31 1ojvA1 LEU 77 HG -0.24 -0.06 -0.11 -0.04 1.64 1.18 1ojvA1 LEU 77 HD13 -1.45 0.03 -0.15 -0.04 0.93 -0.68 1ojvA1 LEU 77 HD23 -0.33 0.04 -0.12 -0.04 0.89 0.44 1ojvA1 LYS 78 H -0.08 0.71 0.39 -0.55 8.42 8.89 1ojvA1 LYS 78 HA 0.00 0.09 0.61 -0.75 4.32 4.26 1ojvA1 LYS 78 HB2 0.16 0.06 0.04 -0.04 1.87 2.09 1ojvA1 LYS 78 HB3 0.06 0.13 -0.00 -0.04 1.79 1.94 1ojvA1 LYS 78 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.33 1ojvA1 LYS 78 HG3 0.03 0.05 -0.46 -0.04 1.46 1.04 1ojvA1 LYS 78 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1ojvA1 LYS 78 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1ojvA1 LYS 78 HE2 0.03 0.09 -0.08 -0.04 2.99 2.98 1ojvA1 LYS 78 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.97 1ojvA1 GLN 79 H -0.03 0.14 0.14 -0.55 8.47 8.18 1ojvA1 GLN 79 HA -0.11 -0.07 0.52 -0.75 4.36 3.95 1ojvA1 GLN 79 HB2 -0.05 0.04 0.14 -0.04 2.15 2.24 1ojvA1 GLN 79 HB3 -0.07 0.03 0.11 -0.04 2.02 2.04 1ojvA1 GLN 79 HG2 -0.06 0.02 0.03 -0.04 2.40 2.35 1ojvA1 GLN 79 HG3 -0.10 -0.03 0.12 -0.04 2.39 2.34 1ojvA1 GLN 79 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 1ojvA1 GLN 79 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.63 1ojvA1 PRO 80 HA -0.14 0.03 0.41 -0.51 4.44 4.22 1ojvA1 PRO 80 HB2 -0.12 0.04 0.06 -0.04 2.28 2.22 1ojvA1 PRO 80 HB3 -0.13 0.04 0.07 -0.04 2.02 1.95 1ojvA1 PRO 80 HG2 -0.32 0.06 -0.01 -0.04 2.03 1.72 1ojvA1 PRO 80 HG3 -0.21 0.05 0.04 -0.04 2.03 1.88 1ojvA1 PRO 80 HD2 -1.48 0.05 0.24 -0.04 3.68 2.45 1ojvA1 PRO 80 HD3 -0.43 0.16 0.31 -0.04 3.65 3.66 1ojvA1 TYR 81 H -0.86 0.30 0.00 -0.55 8.29 7.19 1ojvA1 TYR 81 HA 0.12 0.03 0.39 -0.75 4.56 4.35 1ojvA1 TYR 81 HB2 -0.17 0.07 0.03 -0.04 3.06 2.95 1ojvA1 TYR 81 HB3 -0.05 0.00 0.09 -0.04 2.98 2.98 1ojvA1 TYR 81 HD2 -0.02 0.13 0.07 -0.04 7.15 7.29 1ojvA1 TYR 81 HE2 -0.02 0.06 0.06 -0.04 6.85 6.91 1ojvA1 ILE 82 H 0.01 0.28 -0.43 -0.55 8.25 7.55 1ojvA1 ILE 82 HA 0.01 0.07 0.34 -0.75 4.18 3.85 1ojvA1 ILE 82 HB -0.02 0.16 -0.24 -0.04 1.89 1.74 1ojvA1 ILE 82 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 1ojvA1 ILE 82 HG13 -0.01 -0.02 0.10 -0.04 1.21 1.24 1ojvA1 ILE 82 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.61 1ojvA1 ILE 82 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 1ojvA1 THR 83 H 0.03 0.40 -0.45 -0.55 8.28 7.71 1ojvA1 THR 83 HA 0.04 0.23 0.93 -0.75 4.39 4.83 1ojvA1 THR 83 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1ojvA1 THR 83 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 1ojvA1 GLN 84 H 0.14 0.41 -0.12 -0.55 8.47 8.35 1ojvA1 GLN 84 HA -0.01 0.11 0.79 -0.75 4.36 4.50 1ojvA1 GLN 84 HB2 0.27 0.09 0.08 -0.04 2.15 2.55 1ojvA1 GLN 84 HB3 -0.15 -0.10 0.10 -0.04 2.02 1.83 1ojvA1 GLN 84 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 1ojvA1 GLN 84 HG3 0.04 0.11 -0.12 -0.04 2.39 2.38 1ojvA1 GLN 84 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.93 1ojvA1 GLN 84 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1ojvA1 ASN 85 H -0.20 -0.08 0.21 -0.55 8.53 7.92 1ojvA1 ASN 85 HA -0.10 0.20 0.69 -0.75 4.76 4.79 1ojvA1 ASN 85 HB2 0.01 -0.02 0.07 -0.04 2.88 2.89 1ojvA1 ASN 85 HB3 0.03 0.08 -0.06 -0.04 2.79 2.79 1ojvA1 ASN 85 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1ojvA1 ASN 85 HD22 0.01 0.10 -0.19 -0.04 7.74 7.62 1ojvA1 TYR 86 H -0.33 -0.09 0.14 -0.55 8.29 7.47 1ojvA1 TYR 86 HA -0.20 0.16 0.82 -0.75 4.56 4.58 1ojvA1 TYR 86 HB2 -0.11 0.05 0.08 -0.04 3.06 3.04 1ojvA1 TYR 86 HB3 -0.15 -0.06 0.22 -0.04 2.98 2.95 1ojvA1 TYR 86 HD2 -0.03 -0.04 -0.03 -0.04 7.15 7.01 1ojvA1 TYR 86 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 1ojvA1 PHE 87 H -0.19 0.20 -0.01 -0.55 8.34 7.79 1ojvA1 PHE 87 HA -0.16 0.21 0.83 -0.75 4.62 4.74 1ojvA1 PHE 87 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 1ojvA1 PHE 87 HB3 0.02 -0.03 0.00 -0.04 3.06 3.01 1ojvA1 PHE 87 HD2 0.25 0.12 -0.31 -0.04 7.28 7.30 1ojvA1 PHE 87 HE2 0.18 -0.03 -0.15 -0.04 7.38 7.34 1ojvA1 PHE 87 HZ 0.09 0.22 -0.19 -0.04 7.32 7.41 1ojvA1 PRO 88 HA -0.20 0.25 0.59 -0.51 4.44 4.57 1ojvA1 PRO 88 HB2 -0.11 0.09 -0.01 -0.04 2.28 2.21 1ojvA1 PRO 88 HB3 -0.18 0.08 0.14 -0.04 2.02 2.02 1ojvA1 PRO 88 HG2 -0.17 0.01 -0.04 -0.04 2.03 1.78 1ojvA1 PRO 88 HG3 -0.32 0.05 -0.00 -0.04 2.03 1.71 1ojvA1 PRO 88 HD2 -0.47 0.18 -0.04 -0.04 3.68 3.31 1ojvA1 PRO 88 HD3 -2.05 0.08 -0.14 -0.04 3.65 1.50 1ojvA1 VAL 89 H -0.12 0.15 0.10 -0.55 8.24 7.81 1ojvA1 VAL 89 HA -0.18 0.05 0.24 -0.75 4.13 3.49 1ojvA1 VAL 89 HB -0.07 -0.01 0.07 -0.04 2.12 2.07 1ojvA1 VAL 89 HG13 -0.08 -0.02 -0.26 -0.04 0.97 0.57 1ojvA1 VAL 89 HG23 -0.12 0.04 -0.04 -0.04 0.95 0.79 1ojvA1 GLY 90 H -0.11 0.68 0.27 -0.55 8.43 8.71 1ojvA1 GLY 90 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.75 1ojvA1 GLY 90 HA3 -0.03 0.14 0.74 -0.51 4.01 4.34 1ojvA1 THR 91 H -0.06 0.52 -0.14 -0.55 8.28 8.05 1ojvA1 THR 91 HA 0.07 0.03 0.42 -0.75 4.39 4.14 1ojvA1 THR 91 HB 0.09 -0.05 0.02 -0.04 4.32 4.34 1ojvA1 THR 91 HG23 0.34 -0.00 -0.15 -0.04 1.22 1.37 1ojvA1 VAL 92 H 0.07 0.19 0.25 -0.55 8.24 8.20 1ojvA1 VAL 92 HA 0.11 0.32 1.23 -0.75 4.13 5.03 1ojvA1 VAL 92 HB 0.02 -0.05 -0.01 -0.04 2.12 2.04 1ojvA1 VAL 92 HG13 0.02 0.05 0.09 -0.04 0.97 1.09 1ojvA1 VAL 92 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 1ojvA1 VAL 93 H -0.19 0.52 0.33 -0.55 8.24 8.35 1ojvA1 VAL 93 HA -1.24 0.18 0.96 -0.75 4.13 3.28 1ojvA1 VAL 93 HB -0.87 -0.02 0.11 -0.04 2.12 1.29 1ojvA1 VAL 93 HG13 -0.34 0.02 -0.16 -0.04 0.97 0.45 1ojvA1 VAL 93 HG23 -0.70 0.01 -0.12 -0.04 0.95 0.10 1ojvA1 GLU 94 H -1.34 0.16 0.21 -0.55 8.60 7.08 1ojvA1 GLU 94 HA -0.24 0.29 1.14 -0.75 4.29 4.72 1ojvA1 GLU 94 HB2 -0.11 -0.01 -0.06 -0.04 2.09 1.87 1ojvA1 GLU 94 HB3 0.09 -0.05 0.08 -0.04 1.99 2.08 1ojvA1 GLU 94 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 1ojvA1 GLU 94 HG3 -0.09 0.07 0.11 -0.04 2.34 2.39 1ojvA1 TYR 95 H -0.06 0.70 0.34 -0.55 8.29 8.71 1ojvA1 TYR 95 HA -0.04 0.12 0.90 -0.75 4.56 4.79 1ojvA1 TYR 95 HB2 -0.22 0.06 0.00 -0.04 3.06 2.86 1ojvA1 TYR 95 HB3 0.17 -0.01 -0.15 -0.04 2.98 2.94 1ojvA1 TYR 95 HD2 -0.14 0.04 -0.49 -0.04 7.15 6.51 1ojvA1 TYR 95 HE2 -0.22 0.01 -0.17 -0.04 6.85 6.42 1ojvA1 GLU 96 H 0.16 0.72 0.26 -0.55 8.60 9.19 1ojvA1 GLU 96 HA 0.10 0.08 0.64 -0.75 4.29 4.36 1ojvA1 GLU 96 HB2 0.04 -0.02 0.13 -0.04 2.09 2.21 1ojvA1 GLU 96 HB3 0.04 -0.02 -0.09 -0.04 1.99 1.88 1ojvA1 GLU 96 HG2 0.04 0.14 -0.03 -0.04 2.34 2.45 1ojvA1 GLU 96 HG3 0.04 0.13 -0.21 -0.04 2.34 2.25 1ojvA1 CYS 97 H 0.08 0.08 0.10 -0.55 8.50 8.21 1ojvA1 CYS 97 HA 0.04 0.09 0.54 -0.75 4.58 4.49 1ojvA1 CYS 97 HB2 0.06 -0.06 0.05 -0.04 2.97 2.98 1ojvA1 CYS 97 HB3 0.08 0.28 -0.20 -0.04 2.97 3.09 1ojvA1 ARG 98 H -0.09 0.69 0.25 -0.55 8.46 8.77 1ojvA1 ARG 98 HA 0.00 0.07 0.59 -0.75 4.34 4.26 1ojvA1 ARG 98 HB2 -0.22 0.04 -0.21 -0.04 1.90 1.46 1ojvA1 ARG 98 HB3 0.00 0.16 -0.00 -0.04 1.80 1.92 1ojvA1 ARG 98 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.48 1ojvA1 ARG 98 HG3 -0.06 -0.18 -0.43 -0.04 1.67 0.96 1ojvA1 ARG 98 HD2 -0.15 0.34 -0.33 -0.04 3.22 3.05 1ojvA1 ARG 98 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.03 1ojvA1 PRO 99 HA -0.04 0.03 0.85 -0.51 4.44 4.77 1ojvA1 PRO 99 HB2 -0.09 0.04 -0.02 -0.04 2.28 2.16 1ojvA1 PRO 99 HB3 -0.06 0.11 0.06 -0.04 2.02 2.09 1ojvA1 PRO 99 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1ojvA1 PRO 99 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1ojvA1 PRO 99 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1ojvA1 PRO 99 HD3 0.01 0.11 0.21 -0.04 3.65 3.93 1ojvA1 GLY 100 H -1.04 0.08 -0.06 -0.55 8.43 6.86 1ojvA1 GLY 100 HA2 -0.20 0.14 0.42 -0.51 4.01 3.86 1ojvA1 GLY 100 HA3 -0.52 0.01 0.22 -0.51 4.01 3.21 1ojvA1 TYR 101 H 0.12 0.66 0.32 -0.55 8.29 8.84 1ojvA1 TYR 101 HA -0.05 0.12 0.94 -0.75 4.56 4.82 1ojvA1 TYR 101 HB2 -0.04 0.15 0.04 -0.04 3.06 3.16 1ojvA1 TYR 101 HB3 -0.04 -0.02 -0.15 -0.04 2.98 2.72 1ojvA1 TYR 101 HD2 -0.06 -0.01 -0.63 -0.04 7.15 6.41 1ojvA1 TYR 101 HE2 0.09 0.01 -0.18 -0.04 6.85 6.73 1ojvA1 ARG 102 H 0.07 0.65 0.22 -0.55 8.46 8.84 1ojvA1 ARG 102 HA 0.05 0.16 0.71 -0.75 4.34 4.50 1ojvA1 ARG 102 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 1ojvA1 ARG 102 HB3 -0.00 0.06 -0.02 -0.04 1.80 1.80 1ojvA1 ARG 102 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.46 1ojvA1 ARG 102 HG3 0.01 0.07 -0.14 -0.04 1.67 1.56 1ojvA1 ARG 102 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1ojvA1 ARG 102 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.06 1ojvA1 ARG 103 H 0.04 0.10 0.17 -0.55 8.46 8.23 1ojvA1 ARG 103 HA 0.09 0.23 0.65 -0.75 4.34 4.56 1ojvA1 ARG 103 HB2 0.04 -0.06 0.17 -0.04 1.90 2.02 1ojvA1 ARG 103 HB3 0.05 0.03 -0.10 -0.04 1.80 1.74 1ojvA1 ARG 103 HG2 0.08 -0.10 0.06 -0.04 1.67 1.68 1ojvA1 ARG 103 HG3 0.05 -0.01 0.05 -0.04 1.67 1.72 1ojvA1 ARG 103 HD2 0.16 0.31 0.07 -0.04 3.22 3.71 1ojvA1 ARG 103 HD3 0.14 -0.06 -0.06 -0.04 3.22 3.20 1ojvA1 GLU 104 H 0.09 0.91 0.26 -0.55 8.60 9.31 1ojvA1 GLU 104 HA 0.03 0.13 0.81 -0.75 4.29 4.50 1ojvA1 GLU 104 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 1ojvA1 GLU 104 HB3 0.06 0.02 0.25 -0.04 1.99 2.28 1ojvA1 GLU 104 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1ojvA1 GLU 104 HG3 0.03 -0.20 -0.07 -0.04 2.34 2.06 1ojvA1 PRO 105 HA 0.03 0.10 0.30 -0.51 4.44 4.36 1ojvA1 PRO 105 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1ojvA1 PRO 105 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1ojvA1 PRO 105 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1ojvA1 PRO 105 HG3 0.02 0.04 0.03 -0.04 2.03 2.09 1ojvA1 PRO 105 HD2 0.02 0.03 0.14 -0.04 3.68 3.83 1ojvA1 PRO 105 HD3 0.03 0.53 0.14 -0.04 3.65 4.31 1ojvA1 SER 106 H 0.03 0.04 -0.38 -0.55 8.46 7.60 1ojvA1 SER 106 HA 0.02 0.07 0.40 -0.75 4.49 4.22 1ojvA1 SER 106 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1ojvA1 SER 106 HB3 0.02 -0.04 0.05 -0.04 3.93 3.91 1ojvA1 LEU 107 H 0.05 0.67 -0.23 -0.55 8.37 8.32 1ojvA1 LEU 107 HA 0.04 0.12 0.92 -0.75 4.35 4.67 1ojvA1 LEU 107 HB2 0.13 0.04 -0.06 -0.04 1.64 1.71 1ojvA1 LEU 107 HB3 0.11 -0.04 -0.06 -0.04 1.64 1.61 1ojvA1 LEU 107 HG 0.04 -0.07 -0.20 -0.04 1.64 1.36 1ojvA1 LEU 107 HD13 0.04 0.03 -0.26 -0.04 0.93 0.69 1ojvA1 LEU 107 HD23 0.03 0.04 -0.17 -0.04 0.89 0.75 1ojvA1 SER 108 H 0.01 0.08 0.15 -0.55 8.46 8.16 1ojvA1 SER 108 HA -0.06 0.20 0.61 -0.75 4.49 4.49 1ojvA1 SER 108 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 1ojvA1 SER 108 HB3 -0.05 -0.01 0.17 -0.04 3.93 4.00 1ojvA1 PRO 109 HA -2.11 0.11 0.58 -0.51 4.44 2.51 1ojvA1 PRO 109 HB2 -0.26 0.03 0.20 -0.04 2.28 2.22 1ojvA1 PRO 109 HB3 -0.15 0.03 -0.00 -0.04 2.02 1.86 1ojvA1 PRO 109 HG2 -0.13 -0.00 0.03 -0.04 2.03 1.88 1ojvA1 PRO 109 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1ojvA1 PRO 109 HD2 -0.12 0.06 0.16 -0.04 3.68 3.73 1ojvA1 PRO 109 HD3 -0.08 0.28 0.26 -0.04 3.65 4.08 1ojvA1 LYS 110 H -0.32 0.13 -0.53 -0.55 8.42 7.15 1ojvA1 LYS 110 HA -0.20 0.32 1.14 -0.75 4.32 4.83 1ojvA1 LYS 110 HB2 -0.12 -0.09 -0.01 -0.04 1.87 1.62 1ojvA1 LYS 110 HB3 -0.10 0.03 -0.08 -0.04 1.79 1.59 1ojvA1 LYS 110 HG2 -0.16 0.14 -0.15 -0.04 1.46 1.25 1ojvA1 LYS 110 HG3 -0.15 -0.08 -0.25 -0.04 1.46 0.94 1ojvA1 LYS 110 HD2 -0.07 -0.05 -0.06 -0.04 1.69 1.47 1ojvA1 LYS 110 HD3 -0.06 0.01 -0.10 -0.04 1.68 1.49 1ojvA1 LYS 110 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.83 1ojvA1 LYS 110 HE3 -0.06 -0.00 -0.07 -0.04 2.99 2.82 1ojvA1 LEU 111 H -0.13 0.48 0.28 -0.55 8.37 8.45 1ojvA1 LEU 111 HA 0.03 0.17 0.86 -0.75 4.35 4.65 1ojvA1 LEU 111 HB2 -0.18 -0.01 0.02 -0.04 1.64 1.42 1ojvA1 LEU 111 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 1ojvA1 LEU 111 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 1ojvA1 LEU 111 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1ojvA1 LEU 111 HD23 0.04 0.05 -0.15 -0.04 0.89 0.79 1ojvA1 THR 112 H 0.18 0.09 0.21 -0.55 8.28 8.21 1ojvA1 THR 112 HA 0.22 0.40 1.11 -0.75 4.39 5.37 1ojvA1 THR 112 HB 0.05 -0.10 0.02 -0.04 4.32 4.24 1ojvA1 THR 112 HG23 0.00 0.06 -0.28 -0.04 1.22 0.96 1ojvA1 CYS 113 H -0.03 0.81 0.16 -0.55 8.50 8.89 1ojvA1 CYS 113 HA -0.81 0.08 0.57 -0.75 4.58 3.66 1ojvA1 CYS 113 HB2 -1.36 0.05 0.01 -0.04 2.97 1.63 1ojvA1 CYS 113 HB3 -0.36 -0.08 0.14 -0.04 2.97 2.63 1ojvA1 LEU 114 H -0.26 0.92 0.32 -0.55 8.37 8.81 1ojvA1 LEU 114 HA -0.10 0.12 0.62 -0.75 4.35 4.24 1ojvA1 LEU 114 HB2 -0.10 0.18 0.12 -0.04 1.64 1.80 1ojvA1 LEU 114 HB3 -0.07 -0.17 0.08 -0.04 1.64 1.44 1ojvA1 LEU 114 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 1ojvA1 LEU 114 HD13 -0.03 0.04 -0.19 -0.04 0.93 0.71 1ojvA1 LEU 114 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 1ojvA1 GLN 115 H -0.07 0.18 0.16 -0.55 8.47 8.19 1ojvA1 GLN 115 HA -0.09 0.10 0.36 -0.75 4.36 3.98 1ojvA1 GLN 115 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.17 1ojvA1 GLN 115 HB3 -0.05 0.06 -0.05 -0.04 2.02 1.94 1ojvA1 GLN 115 HG2 -0.04 0.03 0.04 -0.04 2.40 2.40 1ojvA1 GLN 115 HG3 -0.05 0.02 0.07 -0.04 2.39 2.38 1ojvA1 GLN 115 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 1ojvA1 GLN 115 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1ojvA1 ASN 116 H -0.08 0.02 -0.36 -0.55 8.53 7.56 1ojvA1 ASN 116 HA -0.07 0.17 0.54 -0.75 4.76 4.64 1ojvA1 ASN 116 HB2 -0.06 0.05 0.08 -0.04 2.88 2.91 1ojvA1 ASN 116 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 1ojvA1 ASN 116 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.93 1ojvA1 ASN 116 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 1ojvA1 LEU 117 H -0.15 0.52 -0.55 -0.55 8.37 7.64 1ojvA1 LEU 117 HA -0.24 0.03 0.13 -0.75 4.35 3.52 1ojvA1 LEU 117 HB2 -0.12 0.26 0.09 -0.04 1.64 1.83 1ojvA1 LEU 117 HB3 -0.15 -0.00 0.23 -0.04 1.64 1.68 1ojvA1 LEU 117 HG -0.13 0.02 -0.24 -0.04 1.64 1.25 1ojvA1 LEU 117 HD13 -0.16 0.04 0.06 -0.04 0.93 0.83 1ojvA1 LEU 117 HD23 -0.17 -0.00 -0.26 -0.04 0.89 0.42 1ojvA1 LYS 118 H -0.21 0.06 -0.11 -0.55 8.42 7.60 1ojvA1 LYS 118 HA -0.19 0.18 0.84 -0.75 4.32 4.39 1ojvA1 LYS 118 HB2 -0.07 -0.11 -0.09 -0.04 1.87 1.56 1ojvA1 LYS 118 HB3 -0.02 0.08 0.02 -0.04 1.79 1.82 1ojvA1 LYS 118 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 1ojvA1 LYS 118 HG3 -0.08 0.14 -0.67 -0.04 1.46 0.81 1ojvA1 LYS 118 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 1ojvA1 LYS 118 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1ojvA1 LYS 118 HE2 -0.05 0.20 -0.04 -0.04 2.99 3.06 1ojvA1 LYS 118 HE3 -0.05 -0.18 -0.08 -0.04 2.99 2.63 1ojvA1 TRP 119 H 0.07 0.13 0.12 -0.55 7.97 7.75 1ojvA1 TRP 119 HA -0.05 0.22 0.64 -0.75 4.62 4.67 1ojvA1 TRP 119 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.23 1ojvA1 TRP 119 HB3 -0.04 0.01 0.02 -0.04 3.23 3.18 1ojvA1 TRP 119 HD1 -0.04 -0.04 -0.05 -0.04 7.22 7.04 1ojvA1 TRP 119 HE1 -0.11 0.71 -0.28 -0.04 10.20 10.48 1ojvA1 TRP 119 HE3 -0.11 -0.09 -0.61 -0.04 7.59 6.74 1ojvA1 TRP 119 HZ2 -1.03 0.12 -0.17 -0.04 7.44 6.33 1ojvA1 TRP 119 HZ3 -0.19 0.18 -0.18 -0.04 7.13 6.90 1ojvA1 TRP 119 HH2 -0.55 -0.01 -0.17 -0.04 7.19 6.43 1ojvA1 SER 120 H 0.25 0.23 0.30 -0.55 8.46 8.69 1ojvA1 SER 120 HA 0.06 0.01 0.39 -0.75 4.49 4.20 1ojvA1 SER 120 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 1ojvA1 SER 120 HB3 0.05 0.01 0.18 -0.04 3.93 4.14 1ojvA1 THR 121 H 0.04 0.04 0.15 -0.55 8.28 7.97 1ojvA1 THR 121 HA 0.04 0.06 0.47 -0.75 4.39 4.21 1ojvA1 THR 121 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 1ojvA1 THR 121 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1ojvA1 ALA 122 H 0.02 0.09 0.18 -0.55 8.40 8.14 1ojvA1 ALA 122 HA 0.05 0.12 0.59 -0.75 4.34 4.34 1ojvA1 ALA 122 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1ojvA1 VAL 123 H 0.14 0.22 0.21 -0.55 8.24 8.25 1ojvA1 VAL 123 HA -0.00 0.20 0.84 -0.75 4.13 4.42 1ojvA1 VAL 123 HB 0.05 -0.05 0.03 -0.04 2.12 2.11 1ojvA1 VAL 123 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 1ojvA1 VAL 123 HG23 0.22 -0.02 -0.02 -0.04 0.95 1.10 1ojvA1 GLU 124 H -0.03 0.18 0.03 -0.55 8.60 8.23 1ojvA1 GLU 124 HA -0.27 0.15 0.56 -0.75 4.29 3.97 1ojvA1 GLU 124 HB2 -0.04 -0.00 0.14 -0.04 2.09 2.15 1ojvA1 GLU 124 HB3 -0.06 0.04 0.06 -0.04 1.99 1.98 1ojvA1 GLU 124 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 1ojvA1 GLU 124 HG3 -0.09 0.04 -0.07 -0.04 2.34 2.19 1ojvA1 PHE 125 H -0.44 0.45 -0.31 -0.55 8.34 7.49 1ojvA1 PHE 125 HA -0.02 0.10 0.36 -0.75 4.62 4.30 1ojvA1 PHE 125 HB2 -0.02 0.03 -0.31 -0.04 3.15 2.81 1ojvA1 PHE 125 HB3 -0.04 0.08 -0.33 -0.04 3.06 2.73 1ojvA1 PHE 125 HD2 -0.06 -0.03 -0.20 -0.04 7.28 6.95 1ojvA1 PHE 125 HE2 -0.19 -0.04 -0.14 -0.04 7.38 6.97 1ojvA1 PHE 125 HZ -0.87 -0.01 -0.15 -0.04 7.32 6.24 1ojvA1 CYS 126 H -0.54 0.10 -0.36 -0.55 8.50 7.16 1ojvA1 CYS 126 HA 0.04 0.24 0.74 -0.75 4.58 4.85 1ojvA1 CYS 126 HB2 -0.35 -0.12 -0.13 -0.04 2.97 2.33 1ojvA1 CYS 126 HB3 -0.05 0.13 -0.14 -0.04 2.97 2.87 1ojvA1 LYS 127 H 0.05 0.63 0.13 -0.55 8.42 8.67 1ojvA1 LYS 127 HA 0.07 0.12 0.77 -0.75 4.32 4.52 1ojvA1 LYS 127 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1ojvA1 LYS 127 HB3 0.01 0.03 -0.02 -0.04 1.79 1.78 1ojvA1 LYS 127 HG2 0.02 0.09 -0.11 -0.04 1.46 1.43 1ojvA1 LYS 127 HG3 0.00 0.07 -0.20 -0.04 1.46 1.29 1ojvA1 LYS 127 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1ojvA1 LYS 127 HD3 0.02 0.05 -0.17 -0.04 1.68 1.54 1ojvA1 LYS 127 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 1ojvA1 LYS 127 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1ojvA1 LYS 128 H 0.01 0.09 0.16 -0.55 8.42 8.12 1ojvA1 LYS 128 HA -0.39 0.14 0.65 -0.75 4.32 3.97 1ojvA1 LYS 128 HB2 -0.04 -0.08 0.20 -0.04 1.87 1.90 1ojvA1 LYS 128 HB3 -0.06 0.02 0.04 -0.04 1.79 1.75 1ojvA1 LYS 128 HG2 -0.05 0.05 0.08 -0.04 1.46 1.49 1ojvA1 LYS 128 HG3 -0.16 -0.05 0.02 -0.04 1.46 1.23 1ojvA1 LYS 128 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.55 1ojvA1 LYS 128 HD3 -0.09 0.22 0.03 -0.04 1.68 1.80 1ojvA1 LYS 128 HE2 -0.15 0.11 0.01 -0.04 2.99 2.91 1ojvA1 LYS 128 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.92 1ojvA1 LYS 129 H -0.25 0.72 0.39 -0.55 8.42 8.73 1ojvA1 LYS 129 HA -0.07 0.04 0.39 -0.75 4.32 3.92 1ojvA1 LYS 129 HB2 -0.23 0.15 0.06 -0.04 1.87 1.81 1ojvA1 LYS 129 HB3 -0.13 0.01 -0.03 -0.04 1.79 1.60 1ojvA1 LYS 129 HG2 -0.07 -0.02 -0.09 -0.04 1.46 1.24 1ojvA1 LYS 129 HG3 -0.09 -0.02 -0.46 -0.04 1.46 0.84 1ojvA1 LYS 129 HD2 -0.14 -0.10 -0.17 -0.04 1.69 1.24 1ojvA1 LYS 129 HD3 -0.15 -0.08 -0.07 -0.04 1.68 1.34 1ojvA1 LYS 129 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.84 1ojvA1 LYS 129 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1ojvA1 SER 130 H -0.07 0.16 0.16 -0.55 8.46 8.17 1ojvA1 SER 130 HA -0.08 0.08 1.01 -0.75 4.49 4.74 1ojvA1 SER 130 HB2 -0.03 -0.06 -0.05 -0.04 3.95 3.78 1ojvA1 SER 130 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 1ojvA1 CYS 131 H -0.21 0.61 0.22 -0.55 8.50 8.57 1ojvA1 CYS 131 HA -0.28 0.15 0.53 -0.75 4.58 4.22 1ojvA1 CYS 131 HB2 -0.86 0.19 0.05 -0.04 2.97 2.31 1ojvA1 CYS 131 HB3 -1.33 0.08 -0.06 -0.04 2.97 1.62 1ojvA1 PRO 132 HA 0.08 0.02 0.42 -0.51 4.44 4.45 1ojvA1 PRO 132 HB2 0.28 0.08 -0.06 -0.04 2.28 2.54 1ojvA1 PRO 132 HB3 0.11 -0.00 0.09 -0.04 2.02 2.17 1ojvA1 PRO 132 HG2 0.08 -0.00 0.10 -0.04 2.03 2.16 1ojvA1 PRO 132 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1ojvA1 PRO 132 HD2 -0.31 -0.02 0.18 -0.04 3.68 3.50 1ojvA1 PRO 132 HD3 -0.16 0.27 0.24 -0.04 3.65 3.96 1ojvA1 ASN 133 H 0.12 0.05 0.12 -0.55 8.53 8.27 1ojvA1 ASN 133 HA 0.16 0.08 0.43 -0.75 4.76 4.69 1ojvA1 ASN 133 HB2 0.07 0.01 0.14 -0.04 2.88 3.06 1ojvA1 ASN 133 HB3 0.07 -0.02 0.11 -0.04 2.79 2.91 1ojvA1 ASN 133 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 1ojvA1 ASN 133 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 1ojvA1 PRO 134 HA -0.25 0.09 0.32 -0.51 4.44 4.09 1ojvA1 PRO 134 HB2 -0.11 0.04 -0.13 -0.04 2.28 2.05 1ojvA1 PRO 134 HB3 -0.39 0.01 -0.05 -0.04 2.02 1.55 1ojvA1 PRO 134 HG2 -0.02 -0.00 -0.02 -0.04 2.03 1.95 1ojvA1 PRO 134 HG3 0.00 0.08 -0.01 -0.04 2.03 2.06 1ojvA1 PRO 134 HD2 0.07 0.03 0.17 -0.04 3.68 3.91 1ojvA1 PRO 134 HD3 0.24 0.17 0.18 -0.04 3.65 4.20 1ojvA1 GLY 135 H -0.01 0.03 -0.28 -0.55 8.43 7.63 1ojvA1 GLY 135 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 1ojvA1 GLY 135 HA3 -0.05 0.14 0.56 -0.51 4.01 4.16 1ojvA1 GLU 136 H -0.07 0.29 0.17 -0.55 8.60 8.44 1ojvA1 GLU 136 HA -0.07 0.11 0.63 -0.75 4.29 4.20 1ojvA1 GLU 136 HB2 -0.04 -0.07 -0.27 -0.04 2.09 1.67 1ojvA1 GLU 136 HB3 -0.06 -0.01 -0.22 -0.04 1.99 1.66 1ojvA1 GLU 136 HG2 -0.04 -0.03 -0.05 -0.04 2.34 2.18 1ojvA1 GLU 136 HG3 -0.05 0.00 0.06 -0.04 2.34 2.31 1ojvA1 ILE 137 H -0.08 0.20 -0.02 -0.55 8.25 7.80 1ojvA1 ILE 137 HA -0.12 0.22 0.78 -0.75 4.18 4.31 1ojvA1 ILE 137 HB -0.10 -0.10 -0.18 -0.04 1.89 1.46 1ojvA1 ILE 137 HG12 -0.28 0.16 -0.22 -0.04 1.49 1.11 1ojvA1 ILE 137 HG13 -0.19 -0.11 -0.41 -0.04 1.21 0.46 1ojvA1 ILE 137 HG23 -0.12 0.07 -0.26 -0.04 0.93 0.58 1ojvA1 ILE 137 HD13 -0.24 0.01 -0.24 -0.04 0.88 0.36 1ojvA1 ARG 138 H -0.09 0.20 0.08 -0.55 8.46 8.10 1ojvA1 ARG 138 HA -0.10 0.03 0.57 -0.75 4.34 4.09 1ojvA1 ARG 138 HB2 -0.07 0.02 0.10 -0.04 1.90 1.91 1ojvA1 ARG 138 HB3 -0.08 0.02 0.17 -0.04 1.80 1.88 1ojvA1 ARG 138 HG2 -0.14 0.04 -0.27 -0.04 1.67 1.27 1ojvA1 ARG 138 HG3 -0.09 -0.03 0.02 -0.04 1.67 1.53 1ojvA1 ARG 138 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 1ojvA1 ARG 138 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1ojvA1 ASN 139 H -0.16 0.14 0.22 -0.55 8.53 8.18 1ojvA1 ASN 139 HA -0.31 0.00 0.33 -0.75 4.76 4.02 1ojvA1 ASN 139 HB2 -0.57 0.32 -0.07 -0.04 2.88 2.52 1ojvA1 ASN 139 HB3 -1.55 -0.04 0.13 -0.04 2.79 1.29 1ojvA1 ASN 139 HD21 -0.15 -0.00 -0.02 -0.04 7.03 6.82 1ojvA1 ASN 139 HD22 -0.39 0.00 0.02 -0.04 7.74 7.34 1ojvA1 GLY 140 H -0.14 0.42 -0.21 -0.55 8.43 7.95 1ojvA1 GLY 140 HA2 -0.09 -0.14 0.66 -0.51 4.01 3.93 1ojvA1 GLY 140 HA3 -0.09 0.11 0.28 -0.51 4.01 3.81 1ojvA1 GLN 141 H -0.03 0.62 0.28 -0.55 8.47 8.80 1ojvA1 GLN 141 HA -0.04 0.14 0.82 -0.75 4.36 4.54 1ojvA1 GLN 141 HB2 -0.03 -0.06 -0.14 -0.04 2.15 1.89 1ojvA1 GLN 141 HB3 -0.03 0.05 -0.08 -0.04 2.02 1.91 1ojvA1 GLN 141 HG2 -0.04 0.04 0.00 -0.04 2.40 2.37 1ojvA1 GLN 141 HG3 -0.04 -0.02 -0.59 -0.04 2.39 1.70 1ojvA1 GLN 141 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1ojvA1 GLN 141 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 1ojvA1 ILE 142 H -0.01 0.21 0.16 -0.55 8.25 8.07 1ojvA1 ILE 142 HA 0.09 0.34 1.07 -0.75 4.18 4.93 1ojvA1 ILE 142 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 1ojvA1 ILE 142 HG12 0.21 0.09 -0.26 -0.04 1.49 1.49 1ojvA1 ILE 142 HG13 -0.00 -0.18 -0.33 -0.04 1.21 0.66 1ojvA1 ILE 142 HG23 -0.03 0.00 -0.30 -0.04 0.93 0.56 1ojvA1 ILE 142 HD13 -0.08 0.05 -0.40 -0.04 0.88 0.40 1ojvA1 ASP 143 H -0.12 0.87 0.30 -0.55 8.40 8.90 1ojvA1 ASP 143 HA -0.06 0.10 0.76 -0.75 4.63 4.67 1ojvA1 ASP 143 HB2 -0.08 0.01 -0.04 -0.04 2.71 2.56 1ojvA1 ASP 143 HB3 -0.14 -0.07 0.21 -0.04 2.70 2.65 1ojvA1 VAL 144 H -0.05 0.24 0.08 -0.55 8.24 7.96 1ojvA1 VAL 144 HA -0.06 0.27 0.98 -0.75 4.13 4.56 1ojvA1 VAL 144 HB -0.01 -0.02 0.20 -0.04 2.12 2.25 1ojvA1 VAL 144 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.86 1ojvA1 VAL 144 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.71 1ojvA1 PRO 145 HA -0.03 0.06 0.49 -0.51 4.44 4.46 1ojvA1 PRO 145 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 1ojvA1 PRO 145 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1ojvA1 PRO 145 HG2 -0.04 0.05 0.13 -0.04 2.03 2.14 1ojvA1 PRO 145 HG3 -0.07 0.01 0.03 -0.04 2.03 1.96 1ojvA1 PRO 145 HD2 -0.07 0.34 0.41 -0.04 3.68 4.32 1ojvA1 PRO 145 HD3 -0.09 0.11 -0.22 -0.04 3.65 3.41 1ojvA1 GLY 146 H -0.00 0.22 -0.11 -0.55 8.43 7.99 1ojvA1 GLY 146 HA2 -0.00 0.16 0.73 -0.51 4.01 4.39 1ojvA1 GLY 146 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 1ojvA1 GLY 147 H 0.02 0.16 -0.10 -0.55 8.43 7.97 1ojvA1 GLY 147 HA2 0.04 0.04 0.31 -0.51 4.01 3.89 1ojvA1 GLY 147 HA3 0.03 0.07 0.48 -0.51 4.01 4.09 1ojvA1 ILE 148 H 0.06 0.11 0.11 -0.55 8.25 7.98 1ojvA1 ILE 148 HA 0.25 0.25 0.83 -0.75 4.18 4.75 1ojvA1 ILE 148 HB 0.37 0.06 0.07 -0.04 1.89 2.35 1ojvA1 ILE 148 HG12 0.09 -0.10 -0.00 -0.04 1.49 1.44 1ojvA1 ILE 148 HG13 0.06 -0.01 -0.15 -0.04 1.21 1.06 1ojvA1 ILE 148 HG23 0.27 -0.01 -0.21 -0.04 0.93 0.94 1ojvA1 ILE 148 HD13 0.14 0.05 -0.14 -0.04 0.88 0.89 1ojvA1 LEU 149 H 0.01 0.09 -0.04 -0.55 8.37 7.88 1ojvA1 LEU 149 HA -0.06 0.08 0.71 -0.75 4.35 4.33 1ojvA1 LEU 149 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 1ojvA1 LEU 149 HB3 -0.03 0.10 0.06 -0.04 1.64 1.72 1ojvA1 LEU 149 HG -0.01 -0.18 0.03 -0.04 1.64 1.45 1ojvA1 LEU 149 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1ojvA1 LEU 149 HD23 -0.02 0.05 -0.13 -0.04 0.89 0.75 1ojvA1 PHE 150 H 0.02 0.74 0.21 -0.55 8.34 8.75 1ojvA1 PHE 150 HA -0.20 0.00 0.33 -0.75 4.62 4.00 1ojvA1 PHE 150 HB2 -0.24 0.01 0.10 -0.04 3.15 2.97 1ojvA1 PHE 150 HB3 -0.31 -0.06 0.20 -0.04 3.06 2.85 1ojvA1 PHE 150 HD2 -0.41 0.02 -0.08 -0.04 7.28 6.76 1ojvA1 PHE 150 HE2 -0.01 -0.08 0.02 -0.04 7.38 7.27 1ojvA1 PHE 150 HZ 0.01 0.03 0.03 -0.04 7.32 7.35 1ojvA1 GLY 151 H -0.19 0.63 0.36 -0.55 8.43 8.69 1ojvA1 GLY 151 HA2 -0.35 -0.03 0.38 -0.51 4.01 3.50 1ojvA1 GLY 151 HA3 -0.43 0.09 0.69 -0.51 4.01 3.85 1ojvA1 ALA 152 H -0.08 0.53 -0.08 -0.55 8.40 8.23 1ojvA1 ALA 152 HA 0.03 0.05 0.44 -0.75 4.34 4.11 1ojvA1 ALA 152 HB3 0.07 0.01 -0.07 -0.04 1.41 1.37 1ojvA1 THR 153 H 0.04 0.19 0.24 -0.55 8.28 8.20 1ojvA1 THR 153 HA -0.21 0.26 1.11 -0.75 4.39 4.79 1ojvA1 THR 153 HB -0.06 -0.05 0.09 -0.04 4.32 4.26 1ojvA1 THR 153 HG23 -0.77 -0.01 -0.05 -0.04 1.22 0.35 1ojvA1 ILE 154 H -0.43 0.63 0.43 -0.55 8.25 8.33 1ojvA1 ILE 154 HA -0.24 0.27 0.94 -0.75 4.18 4.39 1ojvA1 ILE 154 HB -0.35 0.03 0.01 -0.04 1.89 1.53 1ojvA1 ILE 154 HG12 -0.54 0.07 -0.02 -0.04 1.49 0.96 1ojvA1 ILE 154 HG13 -0.73 -0.09 -0.15 -0.04 1.21 0.20 1ojvA1 ILE 154 HG23 -0.08 -0.03 -0.16 -0.04 0.93 0.62 1ojvA1 ILE 154 HD13 -0.92 0.00 -0.16 -0.04 0.88 -0.24 1ojvA1 SER 155 H -0.35 0.48 0.38 -0.55 8.46 8.42 1ojvA1 SER 155 HA -0.74 0.21 1.19 -0.75 4.49 4.39 1ojvA1 SER 155 HB2 -0.22 0.12 0.16 -0.04 3.95 3.97 1ojvA1 SER 155 HB3 -0.26 -0.02 0.03 -0.04 3.93 3.64 1ojvA1 PHE 156 H -0.33 0.67 0.22 -0.55 8.34 8.34 1ojvA1 PHE 156 HA -0.11 0.28 1.17 -0.75 4.62 5.21 1ojvA1 PHE 156 HB2 -0.08 0.04 -0.03 -0.04 3.15 3.04 1ojvA1 PHE 156 HB3 -0.10 0.00 -0.03 -0.04 3.06 2.89 1ojvA1 PHE 156 HD2 -0.13 0.12 -0.32 -0.04 7.28 6.91 1ojvA1 PHE 156 HE2 -0.23 0.03 -0.39 -0.04 7.38 6.75 1ojvA1 PHE 156 HZ -0.34 0.01 -0.31 -0.04 7.32 6.63 1ojvA1 SER 157 H 0.06 0.56 0.34 -0.55 8.46 8.87 1ojvA1 SER 157 HA -0.01 0.18 0.77 -0.75 4.49 4.67 1ojvA1 SER 157 HB2 -0.03 0.02 0.06 -0.04 3.95 3.95 1ojvA1 SER 157 HB3 -0.03 0.02 -0.21 -0.04 3.93 3.67 1ojvA1 CYS 158 H -0.04 0.23 0.13 -0.55 8.50 8.28 1ojvA1 CYS 158 HA -0.06 0.13 0.97 -0.75 4.58 4.87 1ojvA1 CYS 158 HB2 -0.05 -0.07 0.00 -0.04 2.97 2.81 1ojvA1 CYS 158 HB3 0.00 0.12 -0.25 -0.04 2.97 2.80 1ojvA1 ASN 159 H -0.08 0.47 0.19 -0.55 8.53 8.57 1ojvA1 ASN 159 HA -0.03 -0.01 0.39 -0.75 4.76 4.35 1ojvA1 ASN 159 HB2 -0.04 0.09 -0.06 -0.04 2.88 2.84 1ojvA1 ASN 159 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 1ojvA1 ASN 159 HD21 -0.09 0.04 -0.16 -0.04 7.03 6.78 1ojvA1 ASN 159 HD22 -0.12 -0.00 -0.10 -0.04 7.74 7.48 1ojvA1 THR 160 H -0.04 0.07 0.14 -0.55 8.28 7.90 1ojvA1 THR 160 HA -0.16 0.03 0.42 -0.75 4.39 3.91 1ojvA1 THR 160 HB -0.17 -0.00 0.14 -0.04 4.32 4.25 1ojvA1 THR 160 HG23 -0.66 0.01 -0.01 -0.04 1.22 0.51 1ojvA1 GLY 161 H -0.25 0.13 0.20 -0.55 8.43 7.96 1ojvA1 GLY 161 HA2 -0.30 -0.05 0.33 -0.51 4.01 3.48 1ojvA1 GLY 161 HA3 -0.26 0.15 0.73 -0.51 4.01 4.12 1ojvA1 TYR 162 H -0.00 0.49 -0.01 -0.55 8.29 8.22 1ojvA1 TYR 162 HA -0.12 0.15 0.72 -0.75 4.56 4.56 1ojvA1 TYR 162 HB2 -0.09 0.11 -0.14 -0.04 3.06 2.91 1ojvA1 TYR 162 HB3 -0.08 -0.10 -0.36 -0.04 2.98 2.40 1ojvA1 TYR 162 HD2 -0.06 0.04 -0.49 -0.04 7.15 6.60 1ojvA1 TYR 162 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 1ojvA1 LYS 163 H -0.04 1.15 0.32 -0.55 8.42 9.30 1ojvA1 LYS 163 HA -0.16 0.11 0.98 -0.75 4.32 4.49 1ojvA1 LYS 163 HB2 -0.19 -0.00 -0.03 -0.04 1.87 1.61 1ojvA1 LYS 163 HB3 -0.28 0.00 0.08 -0.04 1.79 1.55 1ojvA1 LYS 163 HG2 -0.85 0.13 -0.20 -0.04 1.46 0.49 1ojvA1 LYS 163 HG3 -0.30 -0.05 0.08 -0.04 1.46 1.15 1ojvA1 LYS 163 HD2 -0.15 0.07 0.04 -0.04 1.69 1.61 1ojvA1 LYS 163 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.43 1ojvA1 LYS 163 HE2 -0.53 -0.04 -0.04 -0.04 2.99 2.35 1ojvA1 LYS 163 HE3 -0.39 0.05 0.01 -0.04 2.99 2.61 1ojvA1 LEU 164 H -0.19 0.12 0.15 -0.55 8.37 7.89 1ojvA1 LEU 164 HA -0.10 0.25 0.65 -0.75 4.35 4.40 1ojvA1 LEU 164 HB2 -0.07 -0.09 -0.02 -0.04 1.64 1.42 1ojvA1 LEU 164 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 1ojvA1 LEU 164 HG -0.03 0.00 -0.28 -0.04 1.64 1.29 1ojvA1 LEU 164 HD13 0.05 -0.02 -0.28 -0.04 0.93 0.63 1ojvA1 LEU 164 HD23 0.02 0.03 -0.59 -0.04 0.89 0.31 1ojvA1 PHE 165 H 0.04 0.97 0.41 -0.55 8.34 9.20 1ojvA1 PHE 165 HA 0.00 0.12 0.89 -0.75 4.62 4.88 1ojvA1 PHE 165 HB2 -0.01 0.02 0.12 -0.04 3.15 3.24 1ojvA1 PHE 165 HB3 -0.00 -0.04 0.04 -0.04 3.06 3.02 1ojvA1 PHE 165 HD2 0.00 -0.03 0.02 -0.04 7.28 7.23 1ojvA1 PHE 165 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1ojvA1 PHE 165 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1ojvA1 GLY 166 H 0.16 0.25 0.14 -0.55 8.43 8.43 1ojvA1 GLY 166 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 1ojvA1 GLY 166 HA3 0.04 0.15 0.92 -0.51 4.01 4.62 1ojvA1 SER 167 H 0.04 0.20 0.12 -0.55 8.46 8.28 1ojvA1 SER 167 HA 0.10 0.04 0.53 -0.75 4.49 4.41 1ojvA1 SER 167 HB2 0.25 0.10 -0.02 -0.04 3.95 4.23 1ojvA1 SER 167 HB3 0.14 -0.01 0.15 -0.04 3.93 4.17 1ojvA1 THR 168 H 0.09 0.11 0.21 -0.55 8.28 8.15 1ojvA1 THR 168 HA 0.16 0.21 0.76 -0.75 4.39 4.77 1ojvA1 THR 168 HB -0.01 0.02 0.20 -0.04 4.32 4.48 1ojvA1 THR 168 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1ojvA1 SER 169 H 0.07 0.17 0.02 -0.55 8.46 8.17 1ojvA1 SER 169 HA -0.82 0.16 0.69 -0.75 4.49 3.77 1ojvA1 SER 169 HB2 -0.47 0.10 0.18 -0.04 3.95 3.73 1ojvA1 SER 169 HB3 -0.21 0.03 -0.12 -0.04 3.93 3.59 1ojvA1 SER 170 H -0.61 0.70 0.38 -0.55 8.46 8.39 1ojvA1 SER 170 HA 0.08 0.06 0.70 -0.75 4.49 4.58 1ojvA1 SER 170 HB2 0.24 0.10 -0.29 -0.04 3.95 3.96 1ojvA1 SER 170 HB3 -0.22 -0.01 -0.06 -0.04 3.93 3.60 1ojvA1 PHE 171 H 0.41 0.10 0.24 -0.55 8.34 8.54 1ojvA1 PHE 171 HA 0.27 0.41 1.09 -0.75 4.62 5.63 1ojvA1 PHE 171 HB2 0.09 -0.08 0.07 -0.04 3.15 3.19 1ojvA1 PHE 171 HB3 0.05 0.13 -0.05 -0.04 3.06 3.15 1ojvA1 PHE 171 HD2 0.04 0.06 -0.10 -0.04 7.28 7.24 1ojvA1 PHE 171 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 1ojvA1 PHE 171 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1ojvA1 CYS 172 H 0.16 0.64 0.11 -0.55 8.50 8.87 1ojvA1 CYS 172 HA -0.38 0.16 0.50 -0.75 4.58 4.10 1ojvA1 CYS 172 HB2 -1.00 0.04 -0.08 -0.04 2.97 1.88 1ojvA1 CYS 172 HB3 -0.21 -0.09 0.15 -0.04 2.97 2.78 1ojvA1 LEU 173 H 0.03 0.57 0.33 -0.55 8.37 8.75 1ojvA1 LEU 173 HA 0.22 0.12 0.87 -0.75 4.35 4.80 1ojvA1 LEU 173 HB2 0.09 0.05 0.04 -0.04 1.64 1.78 1ojvA1 LEU 173 HB3 0.10 0.07 0.02 -0.04 1.64 1.78 1ojvA1 LEU 173 HG 0.06 0.01 -0.00 -0.04 1.64 1.66 1ojvA1 LEU 173 HD13 0.06 -0.03 -0.31 -0.04 0.93 0.62 1ojvA1 LEU 173 HD23 0.13 0.04 0.01 -0.04 0.89 1.02 1ojvA1 ILE 174 H 0.25 0.12 0.14 -0.55 8.25 8.21 1ojvA1 ILE 174 HA -0.16 0.09 0.65 -0.75 4.18 4.00 1ojvA1 ILE 174 HB -0.47 -0.07 -0.01 -0.04 1.89 1.30 1ojvA1 ILE 174 HG12 -0.07 -0.12 -0.49 -0.04 1.49 0.77 1ojvA1 ILE 174 HG13 -0.16 0.16 -0.16 -0.04 1.21 1.01 1ojvA1 ILE 174 HG23 0.09 -0.00 0.10 -0.04 0.93 1.07 1ojvA1 ILE 174 HD13 -0.06 0.02 -0.12 -0.04 0.88 0.68 1ojvA1 SER 175 H -0.08 0.63 0.01 -0.55 8.46 8.47 1ojvA1 SER 175 HA -0.01 0.15 0.84 -0.75 4.49 4.72 1ojvA1 SER 175 HB2 -0.01 0.05 -0.15 -0.04 3.95 3.80 1ojvA1 SER 175 HB3 -0.03 -0.08 -0.12 -0.04 3.93 3.66 1ojvA1 GLY 176 H -0.02 0.20 -0.07 -0.55 8.43 7.99 1ojvA1 GLY 176 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1ojvA1 GLY 176 HA3 -0.02 -0.02 0.41 -0.51 4.01 3.87 1ojvA1 SER 177 H -0.02 0.10 0.26 -0.55 8.46 8.25 1ojvA1 SER 177 HA -0.03 0.09 0.42 -0.75 4.49 4.21 1ojvA1 SER 177 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 1ojvA1 SER 177 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 1ojvA1 SER 178 H -0.05 0.48 -0.24 -0.55 8.46 8.10 1ojvA1 SER 178 HA -0.10 0.22 0.85 -0.75 4.49 4.70 1ojvA1 SER 178 HB2 -0.08 -0.17 0.22 -0.04 3.95 3.88 1ojvA1 SER 178 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.85 1ojvA1 VAL 179 H -0.12 0.30 0.14 -0.55 8.24 8.02 1ojvA1 VAL 179 HA -0.12 0.08 0.90 -0.75 4.13 4.24 1ojvA1 VAL 179 HB -0.12 0.05 -0.28 -0.04 2.12 1.73 1ojvA1 VAL 179 HG13 -0.38 -0.02 -0.23 -0.04 0.97 0.30 1ojvA1 VAL 179 HG23 -0.17 -0.01 -0.31 -0.04 0.95 0.42 1ojvA1 GLN 180 H -0.08 0.73 0.24 -0.55 8.47 8.80 1ojvA1 GLN 180 HA -0.22 0.13 0.73 -0.75 4.36 4.25 1ojvA1 GLN 180 HB2 0.01 0.05 -0.09 -0.04 2.15 2.07 1ojvA1 GLN 180 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1ojvA1 GLN 180 HG2 -0.06 -0.20 -0.89 -0.04 2.40 1.21 1ojvA1 GLN 180 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.19 1ojvA1 GLN 180 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1ojvA1 GLN 180 HE22 -0.03 -0.07 -0.07 -0.04 7.69 7.47 1ojvA1 TRP 181 H 0.10 0.14 0.10 -0.55 7.97 7.76 1ojvA1 TRP 181 HA 0.07 0.10 0.55 -0.75 4.62 4.59 1ojvA1 TRP 181 HB2 0.05 -0.00 0.07 -0.04 3.23 3.30 1ojvA1 TRP 181 HB3 0.08 0.07 -0.02 -0.04 3.23 3.31 1ojvA1 TRP 181 HD1 0.03 -0.03 -0.05 -0.04 7.22 7.13 1ojvA1 TRP 181 HE1 0.02 0.71 -0.19 -0.04 10.20 10.70 1ojvA1 TRP 181 HE3 0.05 -0.09 -0.47 -0.04 7.59 7.03 1ojvA1 TRP 181 HZ2 0.01 0.02 -0.10 -0.04 7.44 7.33 1ojvA1 TRP 181 HZ3 -0.05 0.06 -0.35 -0.04 7.13 6.76 1ojvA1 TRP 181 HH2 -0.02 0.02 -0.16 -0.04 7.19 6.99 1ojvA1 SER 182 H 0.39 0.48 0.35 -0.55 8.46 9.13 1ojvA1 SER 182 HA 0.16 0.07 0.46 -0.75 4.49 4.43 1ojvA1 SER 182 HB2 0.18 -0.01 0.12 -0.04 3.95 4.21 1ojvA1 SER 182 HB3 0.25 0.13 0.26 -0.04 3.93 4.53 1ojvA1 ASP 183 H 0.27 0.04 -0.07 -0.55 8.40 8.09 1ojvA1 ASP 183 HA 0.12 0.23 0.94 -0.75 4.63 5.17 1ojvA1 ASP 183 HB2 0.19 0.06 0.07 -0.04 2.71 2.99 1ojvA1 ASP 183 HB3 0.11 0.02 0.10 -0.04 2.70 2.89 1ojvA1 PRO 184 HA -0.01 0.08 0.47 -0.51 4.44 4.47 1ojvA1 PRO 184 HB2 -0.03 0.11 -0.05 -0.04 2.28 2.27 1ojvA1 PRO 184 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1ojvA1 PRO 184 HG2 -0.01 0.00 -0.05 -0.04 2.03 1.94 1ojvA1 PRO 184 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1ojvA1 PRO 184 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 1ojvA1 PRO 184 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 1ojvA1 LEU 185 H -0.14 0.08 0.12 -0.55 8.37 7.88 1ojvA1 LEU 185 HA -0.64 0.07 0.31 -0.75 4.35 3.33 1ojvA1 LEU 185 HB2 -0.19 -0.07 0.18 -0.04 1.64 1.52 1ojvA1 LEU 185 HB3 -0.21 0.06 0.05 -0.04 1.64 1.50 1ojvA1 LEU 185 HG -0.32 -0.03 -0.20 -0.04 1.64 1.05 1ojvA1 LEU 185 HD13 -0.54 -0.01 -0.14 -0.04 0.93 0.20 1ojvA1 LEU 185 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 1ojvA1 PRO 186 HA -0.08 0.06 0.44 -0.51 4.44 4.35 1ojvA1 PRO 186 HB2 -0.05 -0.06 -0.17 -0.04 2.28 1.96 1ojvA1 PRO 186 HB3 -0.05 -0.06 -0.03 -0.04 2.02 1.84 1ojvA1 PRO 186 HG2 -0.24 -0.08 -0.26 -0.04 2.03 1.42 1ojvA1 PRO 186 HG3 -0.18 0.23 -0.06 -0.04 2.03 1.98 1ojvA1 PRO 186 HD2 -0.84 0.00 -0.02 -0.04 3.68 2.78 1ojvA1 PRO 186 HD3 -1.22 0.17 0.08 -0.04 3.65 2.65 1ojvA1 GLU 187 H 0.02 0.69 0.30 -0.55 8.60 9.06 1ojvA1 GLU 187 HA -0.04 0.14 0.94 -0.75 4.29 4.58 1ojvA1 GLU 187 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 1ojvA1 GLU 187 HB3 0.13 -0.05 0.05 -0.04 1.99 2.08 1ojvA1 GLU 187 HG2 0.05 0.03 -0.12 -0.04 2.34 2.26 1ojvA1 GLU 187 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1ojvA1 CYS 188 H -0.03 0.23 0.05 -0.55 8.50 8.20 1ojvA1 CYS 188 HA -0.02 0.09 0.46 -0.75 4.58 4.35 1ojvA1 CYS 188 HB2 -0.12 0.24 0.04 -0.04 2.97 3.08 1ojvA1 CYS 188 HB3 -0.12 0.02 -0.09 -0.04 2.97 2.74 1ojvA1 ARG 189 H 0.02 1.31 0.27 -0.55 8.46 9.51 1ojvA1 ARG 189 HA 0.16 0.13 0.94 -0.75 4.34 4.82 1ojvA1 ARG 189 HB2 0.21 0.03 0.07 -0.04 1.90 2.17 1ojvA1 ARG 189 HB3 0.19 0.02 -0.03 -0.04 1.80 1.94 1ojvA1 ARG 189 HG2 0.23 -0.08 -0.36 -0.04 1.67 1.42 1ojvA1 ARG 189 HG3 0.96 0.04 -0.09 -0.04 1.67 2.54 1ojvA1 ARG 189 HD2 0.18 0.01 -0.03 -0.04 3.22 3.33 1ojvA1 ARG 189 HD3 0.13 -0.01 -0.05 -0.04 3.22 3.24 1ojvA1 GLU 190 H 0.04 0.12 0.15 -0.55 8.60 8.37 1ojvA1 GLU 190 HA -0.64 0.17 0.49 -0.75 4.29 3.55 1ojvA1 GLU 190 HB2 -0.14 -0.03 0.14 -0.04 2.09 2.02 1ojvA1 GLU 190 HB3 -0.46 -0.04 0.06 -0.04 1.99 1.51 1ojvA1 GLU 190 HG2 -0.51 0.17 -0.04 -0.04 2.34 1.92 1ojvA1 GLU 190 HG3 -0.59 -0.00 0.04 -0.04 2.34 1.75 1ojvA1 ILE 191 H -0.41 0.64 0.28 -0.55 8.25 8.21 1ojvA1 ILE 191 HA -0.22 0.09 0.52 -0.75 4.18 3.82 1ojvA1 ILE 191 HB -0.21 -0.09 -0.08 -0.04 1.89 1.47 1ojvA1 ILE 191 HG12 -0.13 0.18 -0.15 -0.04 1.49 1.35 1ojvA1 ILE 191 HG13 -0.17 0.04 -0.26 -0.04 1.21 0.78 1ojvA1 ILE 191 HG23 -0.11 -0.01 -0.42 -0.04 0.93 0.35 1ojvA1 ILE 191 HD13 -0.15 -0.07 -0.38 -0.04 0.88 0.25 1ojvA1 TYR 192 H -0.05 0.17 0.18 -0.55 8.29 8.05 1ojvA1 TYR 192 HA -0.05 0.27 0.98 -0.75 4.56 5.00 1ojvA1 TYR 192 HB2 -0.07 -0.05 0.08 -0.04 3.06 2.98 1ojvA1 TYR 192 HB3 -0.09 0.10 0.03 -0.04 2.98 2.99 1ojvA1 TYR 192 HD2 0.01 0.03 -0.18 -0.04 7.15 6.98 1ojvA1 TYR 192 HE2 0.12 -0.04 -0.12 -0.04 6.85 6.77 1ojvA1 CYS 193 H 0.01 0.55 0.23 -0.55 8.50 8.74 1ojvA1 CYS 193 HA -0.19 0.00 0.52 -0.75 4.58 4.15 1ojvA1 CYS 193 HB2 -0.53 0.01 -0.00 -0.04 2.97 2.40 1ojvA1 CYS 193 HB3 -0.93 0.19 -0.12 -0.04 2.97 2.07 1ojvA1 PRO 194 HA 0.10 0.03 0.42 -0.51 4.44 4.47 1ojvA1 PRO 194 HB2 0.20 0.14 -0.02 -0.04 2.28 2.55 1ojvA1 PRO 194 HB3 0.09 -0.00 0.10 -0.04 2.02 2.17 1ojvA1 PRO 194 HG2 0.32 0.00 -0.03 -0.04 2.03 2.28 1ojvA1 PRO 194 HG3 0.09 0.05 0.05 -0.04 2.03 2.18 1ojvA1 PRO 194 HD2 -0.27 -0.05 -0.00 -0.04 3.68 3.32 1ojvA1 PRO 194 HD3 -0.04 0.22 0.09 -0.04 3.65 3.87 1ojvA1 ALA 195 H 0.13 0.03 0.11 -0.55 8.40 8.12 1ojvA1 ALA 195 HA 0.26 0.09 0.39 -0.75 4.34 4.33 1ojvA1 ALA 195 HB3 0.08 -0.01 0.08 -0.04 1.41 1.53 1ojvA1 PRO 196 HA -0.73 0.09 0.40 -0.51 4.44 3.69 1ojvA1 PRO 196 HB2 -0.52 0.09 -0.09 -0.04 2.28 1.72 1ojvA1 PRO 196 HB3 -1.23 -0.02 0.03 -0.04 2.02 0.75 1ojvA1 PRO 196 HG2 -0.09 -0.01 -0.01 -0.04 2.03 1.88 1ojvA1 PRO 196 HG3 -0.26 -0.02 -0.01 -0.04 2.03 1.70 1ojvA1 PRO 196 HD2 0.20 0.06 0.16 -0.04 3.68 4.07 1ojvA1 PRO 196 HD3 0.37 0.14 0.08 -0.04 3.65 4.20 1ojvA1 PRO 197 HA -0.05 0.03 0.51 -0.51 4.44 4.42 1ojvA1 PRO 197 HB2 -0.09 0.12 -0.04 -0.04 2.28 2.22 1ojvA1 PRO 197 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 1ojvA1 PRO 197 HG2 -0.16 0.01 0.04 -0.04 2.03 1.88 1ojvA1 PRO 197 HG3 -0.16 0.03 0.07 -0.04 2.03 1.92 1ojvA1 PRO 197 HD2 -0.65 0.04 0.17 -0.04 3.68 3.19 1ojvA1 PRO 197 HD3 -0.41 0.16 0.16 -0.04 3.65 3.51 1ojvA1 GLN 198 H -0.03 0.08 0.15 -0.55 8.47 8.13 1ojvA1 GLN 198 HA 0.05 0.10 0.56 -0.75 4.36 4.32 1ojvA1 GLN 198 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 1ojvA1 GLN 198 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1ojvA1 GLN 198 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1ojvA1 GLN 198 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1ojvA1 GLN 198 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 1ojvA1 GLN 198 HE22 -0.01 0.08 -0.07 -0.04 7.69 7.64 1ojvA1 ILE 199 H -0.00 0.20 0.05 -0.55 8.25 7.94 1ojvA1 ILE 199 HA -0.10 0.20 0.91 -0.75 4.18 4.43 1ojvA1 ILE 199 HB -0.16 0.02 -0.05 -0.04 1.89 1.66 1ojvA1 ILE 199 HG12 0.02 -0.06 -0.23 -0.04 1.49 1.18 1ojvA1 ILE 199 HG13 -0.08 -0.06 -0.41 -0.04 1.21 0.63 1ojvA1 ILE 199 HG23 -0.33 0.05 -0.33 -0.04 0.93 0.28 1ojvA1 ILE 199 HD13 -0.20 0.00 -0.32 -0.04 0.88 0.31 1ojvA1 ASP 200 H -0.10 0.15 0.11 -0.55 8.40 8.02 1ojvA1 ASP 200 HA -0.10 0.03 0.55 -0.75 4.63 4.36 1ojvA1 ASP 200 HB2 -0.10 0.02 0.14 -0.04 2.71 2.73 1ojvA1 ASP 200 HB3 -0.11 0.02 0.03 -0.04 2.70 2.60 1ojvA1 ASN 201 H -0.18 0.12 0.21 -0.55 8.53 8.13 1ojvA1 ASN 201 HA -0.34 -0.01 0.33 -0.75 4.76 3.99 1ojvA1 ASN 201 HB2 -0.71 0.25 -0.09 -0.04 2.88 2.30 1ojvA1 ASN 201 HB3 -1.80 -0.03 0.15 -0.04 2.79 1.07 1ojvA1 ASN 201 HD21 -0.12 -0.03 -0.05 -0.04 7.03 6.79 1ojvA1 ASN 201 HD22 -0.28 0.14 -0.14 -0.04 7.74 7.42 1ojvA1 GLY 202 H -0.13 0.39 -0.15 -0.55 8.43 8.00 1ojvA1 GLY 202 HA2 -0.06 0.02 0.64 -0.51 4.01 4.10 1ojvA1 GLY 202 HA3 -0.06 0.04 0.14 -0.51 4.01 3.63 1ojvA1 ILE 203 H 0.02 0.69 0.31 -0.55 8.25 8.72 1ojvA1 ILE 203 HA 0.01 0.18 0.96 -0.75 4.18 4.58 1ojvA1 ILE 203 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1ojvA1 ILE 203 HG12 0.01 0.09 -0.05 -0.04 1.49 1.51 1ojvA1 ILE 203 HG13 0.00 -0.02 -0.56 -0.04 1.21 0.59 1ojvA1 ILE 203 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 1ojvA1 ILE 203 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1ojvA1 ILE 204 H -0.04 0.15 0.16 -0.55 8.25 7.98 1ojvA1 ILE 204 HA -0.31 0.27 0.86 -0.75 4.18 4.26 1ojvA1 ILE 204 HB -0.10 -0.07 0.13 -0.04 1.89 1.81 1ojvA1 ILE 204 HG12 -0.79 0.05 -0.12 -0.04 1.49 0.59 1ojvA1 ILE 204 HG13 -0.12 -0.08 -0.17 -0.04 1.21 0.79 1ojvA1 ILE 204 HG23 -0.17 -0.02 -0.24 -0.04 0.93 0.45 1ojvA1 ILE 204 HD13 -0.14 0.04 -0.19 -0.04 0.88 0.55 1ojvA1 GLN 205 H -0.11 0.80 0.23 -0.55 8.47 8.84 1ojvA1 GLN 205 HA -0.01 0.00 0.62 -0.75 4.36 4.21 1ojvA1 GLN 205 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 1ojvA1 GLN 205 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 1ojvA1 GLN 205 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 1ojvA1 GLN 205 HG3 0.02 0.02 -0.20 -0.04 2.39 2.19 1ojvA1 GLN 205 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.94 1ojvA1 GLN 205 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.60 1ojvA1 GLY 206 H -0.01 0.17 0.21 -0.55 8.43 8.26 1ojvA1 GLY 206 HA2 0.00 0.00 0.30 -0.51 4.01 3.81 1ojvA1 GLY 206 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1ojvA1 GLU 207 H 0.01 0.07 -0.08 -0.55 8.60 8.06 1ojvA1 GLU 207 HA 0.14 0.02 0.22 -0.75 4.29 3.91 1ojvA1 GLU 207 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1ojvA1 GLU 207 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1ojvA1 GLU 207 HG2 0.11 0.20 -0.23 -0.04 2.34 2.38 1ojvA1 GLU 207 HG3 0.21 -0.04 0.00 -0.04 2.34 2.47 1ojvA1 ARG 208 H 0.20 0.09 0.14 -0.55 8.46 8.35 1ojvA1 ARG 208 HA -0.08 0.14 0.68 -0.75 4.34 4.32 1ojvA1 ARG 208 HB2 -0.86 0.02 0.05 -0.04 1.90 1.08 1ojvA1 ARG 208 HB3 -0.36 -0.09 0.12 -0.04 1.80 1.42 1ojvA1 ARG 208 HG2 -0.12 -0.05 0.08 -0.04 1.67 1.54 1ojvA1 ARG 208 HG3 -0.06 0.11 -0.02 -0.04 1.67 1.65 1ojvA1 ARG 208 HD2 0.05 0.10 0.07 -0.04 3.22 3.40 1ojvA1 ARG 208 HD3 -0.10 -0.01 0.06 -0.04 3.22 3.13 1ojvA1 ASP 209 H -0.11 0.10 0.17 -0.55 8.40 8.02 1ojvA1 ASP 209 HA 0.03 0.12 0.49 -0.75 4.63 4.52 1ojvA1 ASP 209 HB2 -0.06 -0.01 0.13 -0.04 2.71 2.73 1ojvA1 ASP 209 HB3 -0.13 -0.01 0.06 -0.04 2.70 2.58 1ojvA1 HIS 210 H -0.13 0.10 0.01 -0.55 8.41 7.84 1ojvA1 HIS 210 HA -0.16 0.24 0.81 -0.75 4.63 4.77 1ojvA1 HIS 210 HB2 -0.27 -0.06 -0.02 -0.04 3.26 2.87 1ojvA1 HIS 210 HB3 -0.69 0.04 -0.11 -0.04 3.20 2.41 1ojvA1 HIS 210 HD2 -0.18 0.05 -0.93 -0.04 6.97 5.86 1ojvA1 HIS 210 HE1 -0.23 -0.01 -0.04 -0.04 7.75 7.43 1ojvA1 TYR 211 H 0.20 0.30 0.08 -0.55 8.29 8.32 1ojvA1 TYR 211 HA 0.17 0.14 0.94 -0.75 4.56 5.05 1ojvA1 TYR 211 HB2 0.24 0.05 0.01 -0.04 3.06 3.32 1ojvA1 TYR 211 HB3 0.17 0.05 -0.09 -0.04 2.98 3.07 1ojvA1 TYR 211 HD2 0.27 0.01 -0.19 -0.04 7.15 7.19 1ojvA1 TYR 211 HE2 0.09 0.13 -0.06 -0.04 6.85 6.97 1ojvA1 GLY 212 H 0.18 0.13 0.12 -0.55 8.43 8.32 1ojvA1 GLY 212 HA2 0.05 0.37 0.92 -0.51 4.01 4.84 1ojvA1 GLY 212 HA3 0.05 0.04 0.31 -0.51 4.01 3.90 1ojvA1 TYR 213 H 0.03 0.24 0.18 -0.55 8.29 8.18 1ojvA1 TYR 213 HA -0.08 0.03 0.26 -0.75 4.56 4.02 1ojvA1 TYR 213 HB2 -0.12 -0.03 0.15 -0.04 3.06 3.02 1ojvA1 TYR 213 HB3 -0.09 0.03 0.15 -0.04 2.98 3.03 1ojvA1 TYR 213 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 1ojvA1 TYR 213 HE2 0.02 -0.05 0.03 -0.04 6.85 6.81 1ojvA1 ARG 214 H -0.15 0.67 0.32 -0.55 8.46 8.74 1ojvA1 ARG 214 HA -0.10 0.02 0.38 -0.75 4.34 3.89 1ojvA1 ARG 214 HB2 -0.48 0.25 -0.04 -0.04 1.90 1.59 1ojvA1 ARG 214 HB3 -0.27 -0.05 0.16 -0.04 1.80 1.60 1ojvA1 ARG 214 HG2 -1.88 -0.05 -0.10 -0.04 1.67 -0.40 1ojvA1 ARG 214 HG3 -0.49 -0.02 -0.01 -0.04 1.67 1.11 1ojvA1 ARG 214 HD2 -0.38 -0.03 0.05 -0.04 3.22 2.82 1ojvA1 ARG 214 HD3 -0.15 0.10 0.09 -0.04 3.22 3.22 1ojvA1 GLN 215 H 0.03 0.54 -0.41 -0.55 8.47 8.09 1ojvA1 GLN 215 HA 0.11 0.04 0.58 -0.75 4.36 4.33 1ojvA1 GLN 215 HB2 0.23 0.11 0.17 -0.04 2.15 2.63 1ojvA1 GLN 215 HB3 0.36 0.03 0.08 -0.04 2.02 2.45 1ojvA1 GLN 215 HG2 0.09 0.02 0.03 -0.04 2.40 2.50 1ojvA1 GLN 215 HG3 0.08 0.09 -0.09 -0.04 2.39 2.43 1ojvA1 GLN 215 HE21 0.04 0.01 0.04 -0.04 6.97 7.01 1ojvA1 GLN 215 HE22 0.06 0.02 0.03 -0.04 7.69 7.76 1ojvA1 SER 216 H 0.19 0.15 0.23 -0.55 8.46 8.49 1ojvA1 SER 216 HA 0.32 0.23 1.21 -0.75 4.49 5.49 1ojvA1 SER 216 HB2 0.22 -0.00 -0.13 -0.04 3.95 4.00 1ojvA1 SER 216 HB3 0.12 -0.01 0.01 -0.04 3.93 4.00 1ojvA1 VAL 217 H 0.01 0.74 0.37 -0.55 8.24 8.80 1ojvA1 VAL 217 HA -0.10 0.17 0.91 -0.75 4.13 4.35 1ojvA1 VAL 217 HB -0.53 0.01 0.04 -0.04 2.12 1.61 1ojvA1 VAL 217 HG13 -0.92 0.02 -0.10 -0.04 0.97 -0.07 1ojvA1 VAL 217 HG23 -0.76 -0.01 -0.18 -0.04 0.95 -0.04 1ojvA1 THR 218 H -0.13 0.22 0.16 -0.55 8.28 7.99 1ojvA1 THR 218 HA 0.01 0.23 1.17 -0.75 4.39 5.05 1ojvA1 THR 218 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 1ojvA1 THR 218 HG23 0.13 0.05 0.02 -0.04 1.22 1.37 1ojvA1 TYR 219 H 0.22 0.71 0.38 -0.55 8.29 9.05 1ojvA1 TYR 219 HA -0.03 0.22 1.04 -0.75 4.56 5.04 1ojvA1 TYR 219 HB2 -0.09 0.05 0.00 -0.04 3.06 2.98 1ojvA1 TYR 219 HB3 -0.10 -0.04 -0.06 -0.04 2.98 2.74 1ojvA1 TYR 219 HD2 -0.09 0.03 -0.20 -0.04 7.15 6.85 1ojvA1 TYR 219 HE2 -0.20 0.02 -0.10 -0.04 6.85 6.53 1ojvA1 ALA 220 H 0.09 0.53 0.26 -0.55 8.40 8.74 1ojvA1 ALA 220 HA -0.01 0.09 0.67 -0.75 4.34 4.34 1ojvA1 ALA 220 HB3 0.06 0.01 -0.06 -0.04 1.41 1.38 1ojvA1 CYS 221 H -0.01 0.12 0.10 -0.55 8.50 8.16 1ojvA1 CYS 221 HA -0.02 0.12 0.79 -0.75 4.58 4.71 1ojvA1 CYS 221 HB2 0.03 -0.03 0.00 -0.04 2.97 2.93 1ojvA1 CYS 221 HB3 0.10 0.12 -0.10 -0.04 2.97 3.05 1ojvA1 ASN 222 H -0.04 0.66 0.24 -0.55 8.53 8.84 1ojvA1 ASN 222 HA 0.05 0.01 0.46 -0.75 4.76 4.53 1ojvA1 ASN 222 HB2 -0.06 0.09 -0.02 -0.04 2.88 2.85 1ojvA1 ASN 222 HB3 0.08 -0.01 -0.02 -0.04 2.79 2.80 1ojvA1 ASN 222 HD21 -0.10 0.00 -0.16 -0.04 7.03 6.73 1ojvA1 ASN 222 HD22 -0.20 0.01 -0.08 -0.04 7.74 7.43 1ojvA1 LYS 223 H 0.08 0.07 0.12 -0.55 8.42 8.14 1ojvA1 LYS 223 HA 0.07 0.01 0.37 -0.75 4.32 4.01 1ojvA1 LYS 223 HB2 0.05 -0.01 0.16 -0.04 1.87 2.03 1ojvA1 LYS 223 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 1ojvA1 LYS 223 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1ojvA1 LYS 223 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1ojvA1 LYS 223 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1ojvA1 LYS 223 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1ojvA1 LYS 223 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ojvA1 LYS 223 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ojvA1 GLY 224 H 0.02 0.11 0.20 -0.55 8.43 8.22 1ojvA1 GLY 224 HA2 -0.12 -0.06 0.33 -0.51 4.01 3.65 1ojvA1 GLY 224 HA3 -0.19 0.14 0.68 -0.51 4.01 4.14 1ojvA1 PHE 225 H 0.15 0.39 0.02 -0.55 8.34 8.35 1ojvA1 PHE 225 HA -0.02 0.28 0.90 -0.75 4.62 5.03 1ojvA1 PHE 225 HB2 -0.02 0.09 -0.01 -0.04 3.15 3.18 1ojvA1 PHE 225 HB3 -0.02 -0.10 -0.22 -0.04 3.06 2.68 1ojvA1 PHE 225 HD2 -0.01 0.04 -0.60 -0.04 7.28 6.66 1ojvA1 PHE 225 HE2 -0.01 -0.07 -0.08 -0.04 7.38 7.18 1ojvA1 PHE 225 HZ -0.01 -0.07 -0.05 -0.04 7.32 7.15 1ojvA1 THR 226 H 0.09 0.77 0.25 -0.55 8.28 8.84 1ojvA1 THR 226 HA 0.03 0.10 0.92 -0.75 4.39 4.68 1ojvA1 THR 226 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1ojvA1 THR 226 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 1ojvA1 MET 227 H -0.00 0.11 0.16 -0.55 8.47 8.20 1ojvA1 MET 227 HA -0.04 0.30 0.60 -0.75 4.52 4.63 1ojvA1 MET 227 HB2 -0.10 -0.04 0.01 -0.04 2.15 1.98 1ojvA1 MET 227 HB3 -0.06 -0.05 0.15 -0.04 2.03 2.03 1ojvA1 MET 227 HG2 -0.08 -0.03 -0.35 -0.04 2.63 2.13 1ojvA1 MET 227 HG3 -0.11 0.03 -0.30 -0.04 2.56 2.14 1ojvA1 MET 227 HE3 -0.28 0.02 -0.20 -0.04 2.10 1.60 1ojvA1 ILE 228 H -0.05 0.62 0.26 -0.55 8.25 8.53 1ojvA1 ILE 228 HA -0.02 0.13 0.88 -0.75 4.18 4.42 1ojvA1 ILE 228 HB -0.02 -0.05 0.18 -0.04 1.89 1.96 1ojvA1 ILE 228 HG12 -0.01 0.11 -0.37 -0.04 1.49 1.19 1ojvA1 ILE 228 HG13 -0.00 0.11 -0.20 -0.04 1.21 1.08 1ojvA1 ILE 228 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1ojvA1 ILE 228 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1ojvA1 GLY 229 H -0.02 0.24 0.08 -0.55 8.43 8.19 1ojvA1 GLY 229 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 1ojvA1 GLY 229 HA3 -0.05 0.19 0.89 -0.51 4.01 4.53 1ojvA1 GLU 230 H -0.02 0.20 0.08 -0.55 8.60 8.32 1ojvA1 GLU 230 HA 0.05 0.03 0.55 -0.75 4.29 4.16 1ojvA1 GLU 230 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 1ojvA1 GLU 230 HB3 0.08 0.05 0.12 -0.04 1.99 2.19 1ojvA1 GLU 230 HG2 0.02 -0.11 0.03 -0.04 2.34 2.25 1ojvA1 GLU 230 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 1ojvA1 HIS 231 H 0.16 0.12 0.21 -0.55 8.41 8.36 1ojvA1 HIS 231 HA 0.06 0.11 0.45 -0.75 4.63 4.49 1ojvA1 HIS 231 HB2 0.03 -0.02 0.18 -0.04 3.26 3.42 1ojvA1 HIS 231 HB3 0.04 -0.00 0.04 -0.04 3.20 3.24 1ojvA1 HIS 231 HD2 0.02 -0.02 0.05 -0.04 6.97 6.98 1ojvA1 HIS 231 HE1 0.03 0.03 0.14 -0.04 7.75 7.91 1ojvA1 SER 232 H 0.16 0.14 -0.25 -0.55 8.46 7.95 1ojvA1 SER 232 HA 0.19 0.20 0.77 -0.75 4.49 4.89 1ojvA1 SER 232 HB2 0.08 0.10 -0.10 -0.04 3.95 3.99 1ojvA1 SER 232 HB3 0.11 0.01 -0.21 -0.04 3.93 3.81 1ojvA1 ILE 233 H 0.06 0.53 0.34 -0.55 8.25 8.64 1ojvA1 ILE 233 HA 0.15 0.15 0.85 -0.75 4.18 4.58 1ojvA1 ILE 233 HB 0.11 -0.13 0.15 -0.04 1.89 1.99 1ojvA1 ILE 233 HG12 -0.04 0.02 0.08 -0.04 1.49 1.50 1ojvA1 ILE 233 HG13 -0.28 -0.06 -0.12 -0.04 1.21 0.71 1ojvA1 ILE 233 HG23 0.04 0.04 -0.31 -0.04 0.93 0.66 1ojvA1 ILE 233 HD13 -0.32 0.01 -0.06 -0.04 0.88 0.48 1ojvA1 TYR 234 H -0.08 0.14 0.23 -0.55 8.29 8.04 1ojvA1 TYR 234 HA 0.34 0.32 0.99 -0.75 4.56 5.45 1ojvA1 TYR 234 HB2 0.04 0.12 -0.17 -0.04 3.06 3.01 1ojvA1 TYR 234 HB3 0.08 -0.01 -0.20 -0.04 2.98 2.80 1ojvA1 TYR 234 HD2 0.01 0.05 -0.20 -0.04 7.15 6.97 1ojvA1 TYR 234 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 1ojvA1 CYS 235 H 0.13 0.64 0.12 -0.55 8.50 8.84 1ojvA1 CYS 235 HA -0.65 0.06 0.50 -0.75 4.58 3.74 1ojvA1 CYS 235 HB2 -0.68 0.06 -0.07 -0.04 2.97 2.24 1ojvA1 CYS 235 HB3 -0.13 -0.00 0.05 -0.04 2.97 2.85 1ojvA1 THR 236 H -0.23 0.86 0.37 -0.55 8.28 8.73 1ojvA1 THR 236 HA 0.16 0.06 0.88 -0.75 4.39 4.73 1ojvA1 THR 236 HB 0.06 -0.06 0.04 -0.04 4.32 4.32 1ojvA1 THR 236 HG23 -0.18 0.02 -0.06 -0.04 1.22 0.96 1ojvA1 VAL 237 H 0.24 0.17 0.11 -0.55 8.24 8.20 1ojvA1 VAL 237 HA -0.06 0.40 1.12 -0.75 4.13 4.84 1ojvA1 VAL 237 HB -0.32 -0.05 0.09 -0.04 2.12 1.80 1ojvA1 VAL 237 HG13 -0.18 -0.02 -0.28 -0.04 0.97 0.45 1ojvA1 VAL 237 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1ojvA1 ASN 238 H -0.06 0.75 0.18 -0.55 8.53 8.85 1ojvA1 ASN 238 HA -0.06 0.10 0.91 -0.75 4.76 4.95 1ojvA1 ASN 238 HB2 -0.03 0.07 -0.03 -0.04 2.88 2.85 1ojvA1 ASN 238 HB3 -0.03 -0.00 0.00 -0.04 2.79 2.72 1ojvA1 ASN 238 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1ojvA1 ASN 238 HD22 -0.02 -0.06 0.08 -0.04 7.74 7.70 1ojvA1 ASN 239 H -0.05 0.16 0.15 -0.55 8.53 8.24 1ojvA1 ASN 239 HA -0.05 0.03 0.35 -0.75 4.76 4.33 1ojvA1 ASN 239 HB2 -0.03 0.07 -0.09 -0.04 2.88 2.79 1ojvA1 ASN 239 HB3 -0.03 0.04 0.22 -0.04 2.79 2.98 1ojvA1 ASN 239 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 1ojvA1 ASN 239 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 1ojvA1 ASP 240 H -0.09 0.01 -0.37 -0.55 8.40 7.41 1ojvA1 ASP 240 HA -0.11 -0.02 0.14 -0.75 4.63 3.89 1ojvA1 ASP 240 HB2 -0.07 0.26 -0.07 -0.04 2.71 2.79 1ojvA1 ASP 240 HB3 -0.11 -0.01 0.18 -0.04 2.70 2.72 1ojvA1 GLU 241 H -0.07 0.59 -0.40 -0.55 8.60 8.18 1ojvA1 GLU 241 HA -0.05 0.15 0.96 -0.75 4.29 4.60 1ojvA1 GLU 241 HB2 -0.04 0.02 -0.06 -0.04 2.09 1.98 1ojvA1 GLU 241 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1ojvA1 GLU 241 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.34 1ojvA1 GLU 241 HG3 -0.03 -0.05 0.15 -0.04 2.34 2.37 1ojvA1 GLY 242 H -0.07 0.19 0.12 -0.55 8.43 8.12 1ojvA1 GLY 242 HA2 -0.13 0.12 0.67 -0.51 4.01 4.16 1ojvA1 GLY 242 HA3 -0.15 0.05 0.12 -0.51 4.01 3.51 1ojvA1 GLU 243 H -0.25 0.54 0.27 -0.55 8.60 8.62 1ojvA1 GLU 243 HA -0.16 0.03 0.53 -0.75 4.29 3.93 1ojvA1 GLU 243 HB2 -0.06 0.10 -0.24 -0.04 2.09 1.86 1ojvA1 GLU 243 HB3 -0.07 -0.05 -0.05 -0.04 1.99 1.78 1ojvA1 GLU 243 HG2 0.00 0.12 -0.04 -0.04 2.34 2.38 1ojvA1 GLU 243 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1ojvA1 TRP 244 H -0.00 0.14 0.11 -0.55 7.97 7.67 1ojvA1 TRP 244 HA -0.10 0.08 0.53 -0.75 4.62 4.37 1ojvA1 TRP 244 HB2 -0.05 0.02 0.09 -0.04 3.23 3.25 1ojvA1 TRP 244 HB3 -0.08 0.02 0.08 -0.04 3.23 3.22 1ojvA1 TRP 244 HD1 -0.02 -0.02 -0.03 -0.04 7.22 7.11 1ojvA1 TRP 244 HE1 -0.01 0.50 -0.38 -0.04 10.20 10.26 1ojvA1 TRP 244 HE3 -0.10 -0.02 -0.46 -0.04 7.59 6.97 1ojvA1 TRP 244 HZ2 -0.12 0.12 -0.15 -0.04 7.44 7.25 1ojvA1 TRP 244 HZ3 -0.14 0.07 -0.20 -0.04 7.13 6.82 1ojvA1 TRP 244 HH2 -0.81 -0.03 -0.20 -0.04 7.19 6.11 1ojvA1 SER 245 H -0.03 0.54 0.39 -0.55 8.46 8.81 1ojvA1 SER 245 HA -0.22 0.04 0.46 -0.75 4.49 4.02 1ojvA1 SER 245 HB2 -0.55 -0.01 0.11 -0.04 3.95 3.45 1ojvA1 SER 245 HB3 -1.54 0.06 0.18 -0.04 3.93 2.59 1ojvA1 GLY 246 H 0.05 0.18 -0.14 -0.55 8.43 7.97 1ojvA1 GLY 246 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1ojvA1 GLY 246 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 1ojvA1 PRO 247 HA -0.05 0.09 0.47 -0.51 4.44 4.44 1ojvA1 PRO 247 HB2 -0.07 0.19 -0.01 -0.04 2.28 2.35 1ojvA1 PRO 247 HB3 -0.04 -0.03 0.10 -0.04 2.02 2.01 1ojvA1 PRO 247 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.96 1ojvA1 PRO 247 HG3 -0.03 0.00 0.05 -0.04 2.03 2.02 1ojvA1 PRO 247 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 1ojvA1 PRO 247 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 1ojvA1 PRO 248 HA -0.36 0.08 0.42 -0.51 4.44 4.07 1ojvA1 PRO 248 HB2 -0.76 0.10 -0.10 -0.04 2.28 1.48 1ojvA1 PRO 248 HB3 -0.62 0.02 0.00 -0.04 2.02 1.38 1ojvA1 PRO 248 HG2 -0.23 0.04 -0.00 -0.04 2.03 1.79 1ojvA1 PRO 248 HG3 -0.21 0.03 -0.05 -0.04 2.03 1.76 1ojvA1 PRO 248 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 1ojvA1 PRO 248 HD3 -0.15 0.13 0.17 -0.04 3.65 3.76 1ojvA1 PRO 249 HA -0.14 0.05 0.45 -0.51 4.44 4.30 1ojvA1 PRO 249 HB2 -0.14 -0.02 -0.21 -0.04 2.28 1.87 1ojvA1 PRO 249 HB3 -0.12 -0.00 -0.28 -0.04 2.02 1.59 1ojvA1 PRO 249 HG2 -0.32 -0.06 -0.23 -0.04 2.03 1.37 1ojvA1 PRO 249 HG3 -0.12 0.10 -0.09 -0.04 2.03 1.88 1ojvA1 PRO 249 HD2 -1.28 0.02 0.05 -0.04 3.68 2.44 1ojvA1 PRO 249 HD3 -0.26 0.21 0.08 -0.04 3.65 3.64 1ojvA1 GLU 250 H -0.10 0.48 0.25 -0.55 8.60 8.69 1ojvA1 GLU 250 HA -0.12 0.17 0.82 -0.75 4.29 4.42 1ojvA1 GLU 250 HB2 -0.07 0.06 -0.01 -0.04 2.09 2.02 1ojvA1 GLU 250 HB3 -0.06 0.05 0.14 -0.04 1.99 2.09 1ojvA1 GLU 250 HG2 -0.03 0.02 -0.29 -0.04 2.34 2.00 1ojvA1 GLU 250 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1ojvA1 CYS 251 H -0.07 0.23 0.02 -0.55 8.50 8.13 1ojvA1 CYS 251 HA 0.02 0.24 0.76 -0.75 4.58 4.84 1ojvA1 CYS 251 HB2 -0.16 0.23 0.08 -0.04 2.97 3.08 1ojvA1 CYS 251 HB3 -0.03 -0.00 -0.05 -0.04 2.97 2.84 1ojvA1 ARG 252 H 0.08 0.58 0.14 -0.55 8.46 8.71 1ojvA1 ARG 252 HA 0.15 0.13 0.98 -0.75 4.34 4.85 1ojvA1 ARG 252 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 1ojvA1 ARG 252 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 1ojvA1 ARG 252 HG2 0.02 0.06 -0.23 -0.04 1.67 1.48 1ojvA1 ARG 252 HG3 0.03 -0.01 0.11 -0.04 1.67 1.77 1ojvA1 ARG 252 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1ojvA1 ARG 252 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1ojvA1 GLY 253 H 0.17 0.07 0.19 -0.55 8.43 8.31 1ojvA1 GLY 253 HA2 -0.31 0.29 0.75 -0.51 4.01 4.23 1ojvA1 GLY 253 HA3 -0.30 0.13 0.38 -0.51 4.01 3.71 1ojvA1 CYS 254 H -0.07 0.06 0.00 -0.55 8.50 7.95 1ojvA1 CYS 254 HA -0.09 0.08 0.15 -0.75 4.58 3.97 1ojvA1 CYS 254 HB2 -0.22 0.23 0.15 -0.04 2.97 3.09 1ojvA1 CYS 254 HB3 -0.14 0.01 0.09 -0.04 2.97 2.89