============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 6 0.900 40.014 54.870 2.483 -99.200 -91.000 PHE 32 1.000 42.831 45.249 -4.603 -99.200 -91.000 TYR 35 0.840 44.548 42.314 -11.856 -99.200 -91.000 PHE 40 1.000 40.835 39.959 -13.210 -99.200 -91.000 TYR 41 0.840 40.366 42.295 -8.073 -99.200 -91.000 PHE 46 1.000 36.033 37.825 -0.726 -99.200 -91.000 HIS 47 0.900 39.704 31.040 -4.992 -99.200 -91.000 PHE 53 1.000 45.109 30.528 6.656 -99.200 -91.000 PHE 60 1.000 39.808 30.049 -9.480 -99.200 -91.000 PHE 103 1.000 40.894 40.389 -3.067 -99.200 -91.000 PHE 104 1.000 46.538 36.133 2.139 -99.200 -91.000 PHE 112 1.000 49.924 30.799 9.378 -99.200 -91.000 HIS 115 0.900 60.911 39.024 3.887 -99.200 -91.000 PHE 120 1.000 60.718 38.161 -0.380 -99.200 -91.000 TYR 122 0.840 51.774 33.583 1.275 -99.200 -91.000 PHE 125 1.000 47.008 44.457 -1.631 -99.200 -91.000 HIS 144 0.900 30.646 22.939 -2.603 -99.200 -91.000 TYR 149 0.840 40.575 25.485 -7.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vaiA1 ALA 1 HA -0.04 -0.15 0.06 -0.75 4.34 3.45 1vaiA1 ALA 1 HB3 -0.10 -0.03 -0.07 -0.04 1.41 1.17 1vaiA1 LYS 2 H -0.01 0.14 -0.06 -0.55 8.42 7.93 1vaiA1 LYS 2 HA -0.01 0.19 0.59 -0.75 4.32 4.33 1vaiA1 GLY 3 H 0.00 -0.04 -0.20 -0.55 8.43 7.65 1vaiA1 GLY 3 HA2 0.02 -0.02 0.46 -0.51 4.01 3.95 1vaiA1 GLY 3 HA3 0.02 -0.93 0.72 -0.51 4.01 3.32 1vaiA1 ASP 4 H 0.05 0.36 -0.22 -0.55 8.40 8.04 1vaiA1 ASP 4 HA 0.07 0.07 0.31 -0.75 4.63 4.33 1vaiA1 PRO 5 HA 0.11 0.09 0.49 -0.51 4.44 4.62 1vaiA1 PRO 5 HB2 0.10 -0.04 -0.01 -0.04 2.28 2.28 1vaiA1 PRO 5 HB3 0.09 0.08 0.07 -0.04 2.02 2.22 1vaiA1 PRO 5 HG2 0.07 0.01 0.00 -0.04 2.03 2.08 1vaiA1 PRO 5 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 1vaiA1 PRO 5 HD2 0.06 0.07 0.12 -0.04 3.68 3.89 1vaiA1 PRO 5 HD3 0.05 0.14 0.03 -0.04 3.65 3.83 1vaiA1 HIS 6 H 0.18 0.23 0.31 -0.55 8.41 8.58 1vaiA1 HIS 6 HA 0.02 0.41 1.19 -0.75 4.63 5.49 1vaiA1 HIS 6 HB2 0.02 0.01 0.19 -0.04 3.26 3.44 1vaiA1 HIS 6 HB3 0.02 -0.06 0.04 -0.04 3.20 3.16 1vaiA1 HIS 6 HD2 0.01 0.20 -0.32 -0.04 6.97 6.81 1vaiA1 HIS 6 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 1vaiA1 VAL 7 H -0.01 0.56 0.36 -0.55 8.24 8.59 1vaiA1 VAL 7 HA 0.10 0.27 1.12 -0.75 4.13 4.87 1vaiA1 VAL 7 HB 0.13 -0.05 0.00 -0.04 2.12 2.16 1vaiA1 VAL 7 HG13 0.16 -0.00 -0.30 -0.04 0.97 0.79 1vaiA1 VAL 7 HG23 0.21 -0.01 -0.29 -0.04 0.95 0.82 1vaiA1 LEU 8 H 0.07 0.68 0.33 -0.55 8.37 8.91 1vaiA1 LEU 8 HA 0.05 0.21 1.11 -0.75 4.35 4.97 1vaiA1 LEU 8 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.64 1vaiA1 LEU 8 HB3 0.05 0.01 0.13 -0.04 1.64 1.80 1vaiA1 LEU 8 HG 0.05 0.00 -0.48 -0.04 1.64 1.17 1vaiA1 LEU 8 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 1vaiA1 LEU 8 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.77 1vaiA1 LEU 9 H 0.06 0.81 0.36 -0.55 8.37 9.05 1vaiA1 LEU 9 HA 0.08 0.22 1.00 -0.75 4.35 4.89 1vaiA1 LEU 9 HB2 0.12 -0.03 0.23 -0.04 1.64 1.92 1vaiA1 LEU 9 HB3 0.16 0.01 -0.02 -0.04 1.64 1.74 1vaiA1 LEU 9 HG 0.06 -0.01 -0.17 -0.04 1.64 1.48 1vaiA1 LEU 9 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 1vaiA1 LEU 9 HD23 0.02 0.01 -0.11 -0.04 0.89 0.78 1vaiA1 THR 10 H 0.07 0.75 0.25 -0.55 8.28 8.80 1vaiA1 THR 10 HA 0.06 0.10 0.92 -0.75 4.39 4.71 1vaiA1 THR 10 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 1vaiA1 THR 10 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 1vaiA1 THR 11 H 0.08 0.56 0.25 -0.55 8.28 8.62 1vaiA1 THR 11 HA 0.11 0.23 1.19 -0.75 4.39 5.16 1vaiA1 THR 11 HB 0.20 0.07 0.01 -0.04 4.32 4.56 1vaiA1 THR 11 HG23 0.26 0.03 -0.17 -0.04 1.22 1.31 1vaiA1 SER 12 H 0.08 0.46 0.30 -0.55 8.46 8.75 1vaiA1 SER 12 HA 0.04 0.08 0.44 -0.75 4.49 4.30 1vaiA1 SER 12 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 1vaiA1 SER 12 HB3 0.04 0.00 0.18 -0.04 3.93 4.11 1vaiA1 ALA 13 H 0.05 -0.02 -0.51 -0.55 8.40 7.37 1vaiA1 ALA 13 HA 0.01 0.23 0.84 -0.75 4.34 4.67 1vaiA1 ALA 13 HB3 -0.00 0.00 0.00 -0.04 1.41 1.37 1vaiA1 GLY 14 H 0.04 0.38 -0.10 -0.55 8.43 8.20 1vaiA1 GLY 14 HA2 0.02 0.03 0.29 -0.51 4.01 3.85 1vaiA1 GLY 14 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 1vaiA1 ASN 15 H 0.02 0.13 0.18 -0.55 8.53 8.31 1vaiA1 ASN 15 HA 0.05 0.30 1.15 -0.75 4.76 5.50 1vaiA1 ASN 15 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 1vaiA1 ASN 15 HB3 0.04 0.05 -0.03 -0.04 2.79 2.80 1vaiA1 ASN 15 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 1vaiA1 ASN 15 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 1vaiA1 ILE 16 H 0.05 0.69 0.38 -0.55 8.25 8.83 1vaiA1 ILE 16 HA 0.01 0.22 1.09 -0.75 4.18 4.74 1vaiA1 ILE 16 HB 0.08 -0.02 0.14 -0.04 1.89 2.05 1vaiA1 ILE 16 HG12 -0.01 0.09 -0.02 -0.04 1.49 1.51 1vaiA1 ILE 16 HG13 0.02 -0.06 -0.51 -0.04 1.21 0.62 1vaiA1 ILE 16 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 1vaiA1 ILE 16 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 1vaiA1 GLU 17 H -0.00 0.69 0.38 -0.55 8.60 9.12 1vaiA1 GLU 17 HA 0.01 0.29 1.18 -0.75 4.29 5.02 1vaiA1 GLU 17 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1vaiA1 GLU 17 HB3 0.01 -0.12 0.11 -0.04 1.99 1.94 1vaiA1 GLU 17 HG2 0.00 0.07 -0.11 -0.04 2.34 2.26 1vaiA1 GLU 17 HG3 0.07 0.03 -0.04 -0.04 2.34 2.35 1vaiA1 LEU 18 H -0.06 0.73 0.45 -0.55 8.37 8.94 1vaiA1 LEU 18 HA -0.17 0.24 1.22 -0.75 4.35 4.88 1vaiA1 LEU 18 HB2 -0.12 -0.07 0.01 -0.04 1.64 1.42 1vaiA1 LEU 18 HB3 -0.24 0.03 -0.03 -0.04 1.64 1.35 1vaiA1 LEU 18 HG -0.06 -0.02 -0.31 -0.04 1.64 1.21 1vaiA1 LEU 18 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1vaiA1 LEU 18 HD23 -0.16 0.00 -0.25 -0.04 0.89 0.44 1vaiA1 GLU 19 H -0.24 0.65 0.40 -0.55 8.60 8.85 1vaiA1 GLU 19 HA -0.50 0.28 1.01 -0.75 4.29 4.32 1vaiA1 GLU 19 HB2 -0.55 -0.04 0.02 -0.04 2.09 1.48 1vaiA1 GLU 19 HB3 -0.19 0.04 0.22 -0.04 1.99 2.01 1vaiA1 GLU 19 HG2 -0.06 0.12 0.08 -0.04 2.34 2.44 1vaiA1 GLU 19 HG3 -0.03 0.04 -0.11 -0.04 2.34 2.19 1vaiA1 LEU 20 H -0.06 0.71 0.18 -0.55 8.37 8.66 1vaiA1 LEU 20 HA -0.10 0.18 0.97 -0.75 4.35 4.64 1vaiA1 LEU 20 HB2 0.06 -0.06 0.04 -0.04 1.64 1.64 1vaiA1 LEU 20 HB3 0.10 0.07 0.01 -0.04 1.64 1.79 1vaiA1 LEU 20 HG 0.00 0.07 -0.17 -0.04 1.64 1.51 1vaiA1 LEU 20 HD13 0.24 -0.00 -0.11 -0.04 0.93 1.02 1vaiA1 LEU 20 HD23 -0.25 0.00 -0.29 -0.04 0.89 0.31 1vaiA1 ASP 21 H -0.00 0.77 0.13 -0.55 8.40 8.75 1vaiA1 ASP 21 HA 0.01 -0.48 0.79 -0.75 4.63 4.19 1vaiA1 ASP 21 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.68 1vaiA1 ASP 21 HB3 0.02 0.07 0.15 -0.04 2.70 2.90 1vaiA1 LYS 22 H 0.03 0.22 0.12 -0.55 8.42 8.24 1vaiA1 LYS 22 HA 0.04 0.11 0.23 -0.75 4.32 3.94 1vaiA1 LYS 22 HB2 0.04 0.01 -0.02 -0.04 1.87 1.86 1vaiA1 LYS 22 HB3 0.02 0.10 -0.07 -0.04 1.79 1.80 1vaiA1 LYS 22 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 1vaiA1 LYS 22 HG3 0.04 0.00 -0.04 -0.04 1.46 1.42 1vaiA1 LYS 22 HD2 0.02 0.01 -0.06 -0.04 1.69 1.61 1vaiA1 LYS 22 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1vaiA1 LYS 22 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.91 1vaiA1 LYS 22 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 1vaiA1 GLN 23 H 0.02 -0.00 -0.16 -0.55 8.47 7.78 1vaiA1 GLN 23 HA 0.01 0.14 0.52 -0.75 4.36 4.28 1vaiA1 GLN 23 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 1vaiA1 GLN 23 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 1vaiA1 GLN 23 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1vaiA1 GLN 23 HG3 0.01 0.05 0.05 -0.04 2.39 2.46 1vaiA1 GLN 23 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1vaiA1 GLN 23 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 1vaiA1 LYS 24 H 0.01 -0.02 -0.17 -0.55 8.42 7.69 1vaiA1 LYS 24 HA 0.01 0.21 0.77 -0.75 4.32 4.55 1vaiA1 LYS 24 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 1vaiA1 LYS 24 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 1vaiA1 LYS 24 HG2 0.00 -0.06 -0.13 -0.04 1.46 1.24 1vaiA1 LYS 24 HG3 -0.00 -0.05 0.00 -0.04 1.46 1.37 1vaiA1 LYS 24 HD2 -0.00 0.14 0.08 -0.04 1.69 1.86 1vaiA1 LYS 24 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1vaiA1 LYS 24 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1vaiA1 LYS 24 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 1vaiA1 ALA 25 H 0.03 0.37 -0.18 -0.55 8.40 8.08 1vaiA1 ALA 25 HA 0.03 0.15 0.80 -0.75 4.34 4.56 1vaiA1 ALA 25 HB3 0.09 0.03 0.12 -0.04 1.41 1.61 1vaiA1 PRO 26 HA 0.01 0.07 0.48 -0.51 4.44 4.50 1vaiA1 PRO 26 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 1vaiA1 PRO 26 HB3 0.01 0.15 0.14 -0.04 2.02 2.28 1vaiA1 PRO 26 HG2 0.00 -0.10 0.08 -0.04 2.03 1.98 1vaiA1 PRO 26 HG3 0.00 0.12 0.05 -0.04 2.03 2.17 1vaiA1 PRO 26 HD2 0.01 0.17 -0.17 -0.04 3.68 3.65 1vaiA1 PRO 26 HD3 0.01 0.30 -0.33 -0.04 3.65 3.58 1vaiA1 VAL 27 H -0.01 0.18 -0.08 -0.55 8.24 7.78 1vaiA1 VAL 27 HA -0.02 0.10 0.41 -0.75 4.13 3.86 1vaiA1 VAL 27 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1vaiA1 VAL 27 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.82 1vaiA1 VAL 27 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1vaiA1 SER 28 H -0.05 0.08 -0.24 -0.55 8.46 7.70 1vaiA1 SER 28 HA -0.17 0.11 0.38 -0.75 4.49 4.05 1vaiA1 SER 28 HB2 -0.12 0.07 0.03 -0.04 3.95 3.89 1vaiA1 SER 28 HB3 -0.63 0.02 -0.06 -0.04 3.93 3.22 1vaiA1 VAL 29 H -0.04 0.63 -0.17 -0.55 8.24 8.11 1vaiA1 VAL 29 HA 0.05 0.01 0.40 -0.75 4.13 3.84 1vaiA1 VAL 29 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1vaiA1 VAL 29 HG13 0.08 -0.03 -0.18 -0.04 0.97 0.80 1vaiA1 VAL 29 HG23 0.11 -0.00 -0.24 -0.04 0.95 0.78 1vaiA1 GLN 30 H -0.01 0.63 -0.04 -0.55 8.47 8.51 1vaiA1 GLN 30 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 1vaiA1 GLN 30 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1vaiA1 GLN 30 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1vaiA1 GLN 30 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 1vaiA1 GLN 30 HG3 -0.05 0.01 -0.15 -0.04 2.39 2.16 1vaiA1 GLN 30 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1vaiA1 GLN 30 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 1vaiA1 ASN 31 H -0.04 0.52 -0.24 -0.55 8.53 8.22 1vaiA1 ASN 31 HA -0.13 0.01 0.40 -0.75 4.76 4.29 1vaiA1 ASN 31 HB2 -0.05 0.03 0.10 -0.04 2.88 2.92 1vaiA1 ASN 31 HB3 -0.03 0.07 0.15 -0.04 2.79 2.94 1vaiA1 ASN 31 HD21 0.29 0.51 0.01 -0.04 7.03 7.80 1vaiA1 ASN 31 HD22 0.11 -0.08 -0.10 -0.04 7.74 7.63 1vaiA1 PHE 32 H 0.10 0.54 -0.16 -0.55 8.34 8.27 1vaiA1 PHE 32 HA 0.25 0.07 0.40 -0.75 4.62 4.57 1vaiA1 PHE 32 HB2 -0.24 0.13 0.09 -0.04 3.15 3.09 1vaiA1 PHE 32 HB3 0.04 0.02 0.12 -0.04 3.06 3.19 1vaiA1 PHE 32 HD2 0.14 0.05 -0.15 -0.04 7.28 7.28 1vaiA1 PHE 32 HE2 -0.50 -0.00 -0.14 -0.04 7.38 6.69 1vaiA1 PHE 32 HZ -0.67 -0.02 -0.15 -0.04 7.32 6.44 1vaiA1 VAL 33 H 0.19 0.73 -0.03 -0.55 8.24 8.58 1vaiA1 VAL 33 HA 0.08 -0.05 0.36 -0.75 4.13 3.76 1vaiA1 VAL 33 HB 0.06 0.13 0.10 -0.04 2.12 2.38 1vaiA1 VAL 33 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1vaiA1 VAL 33 HG23 0.16 -0.01 -0.01 -0.04 0.95 1.06 1vaiA1 ASP 34 H -0.05 0.53 -0.38 -0.55 8.40 7.95 1vaiA1 ASP 34 HA -0.09 -0.01 0.43 -0.75 4.63 4.21 1vaiA1 ASP 34 HB2 -0.24 0.21 0.19 -0.04 2.71 2.82 1vaiA1 ASP 34 HB3 -0.28 -0.05 -0.01 -0.04 2.70 2.31 1vaiA1 TYR 35 H -0.15 0.48 -0.17 -0.55 8.29 7.90 1vaiA1 TYR 35 HA -0.31 0.03 0.45 -0.75 4.56 3.97 1vaiA1 TYR 35 HB2 -0.45 0.20 0.23 -0.04 3.06 3.00 1vaiA1 TYR 35 HB3 -1.15 -0.11 -0.03 -0.04 2.98 1.65 1vaiA1 TYR 35 HD2 -0.63 -0.00 -0.02 -0.04 7.15 6.46 1vaiA1 TYR 35 HE2 -0.62 0.10 -0.09 -0.04 6.85 6.19 1vaiA1 VAL 36 H -0.10 0.57 -0.06 -0.55 8.24 8.10 1vaiA1 VAL 36 HA 0.07 -0.08 0.40 -0.75 4.13 3.77 1vaiA1 VAL 36 HB 0.05 -0.07 -0.13 -0.04 2.12 1.93 1vaiA1 VAL 36 HG13 -0.20 0.10 -0.05 -0.04 0.97 0.78 1vaiA1 VAL 36 HG23 0.03 0.04 -0.15 -0.04 0.95 0.83 1vaiA1 ASN 37 H -0.02 0.68 -0.10 -0.55 8.53 8.54 1vaiA1 ASN 37 HA 0.01 -0.01 0.41 -0.75 4.76 4.42 1vaiA1 ASN 37 HB2 -0.03 0.15 0.18 -0.04 2.88 3.14 1vaiA1 ASN 37 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1vaiA1 ASN 37 HD21 0.01 -0.08 0.00 -0.04 7.03 6.93 1vaiA1 ASN 37 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1vaiA1 SER 38 H -0.03 0.34 -0.44 -0.55 8.46 7.78 1vaiA1 SER 38 HA -0.01 0.07 0.60 -0.75 4.49 4.41 1vaiA1 SER 38 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 1vaiA1 SER 38 HB3 -0.06 0.13 0.14 -0.04 3.93 4.10 1vaiA1 GLY 39 H 0.02 0.46 -0.37 -0.55 8.43 7.99 1vaiA1 GLY 39 HA2 0.04 0.01 0.38 -0.51 4.01 3.92 1vaiA1 GLY 39 HA3 0.02 0.09 0.55 -0.51 4.01 4.16 1vaiA1 PHE 40 H 0.11 0.37 -0.13 -0.55 8.34 8.14 1vaiA1 PHE 40 HA -0.07 0.10 0.31 -0.75 4.62 4.21 1vaiA1 PHE 40 HB2 -0.02 0.01 0.07 -0.04 3.15 3.17 1vaiA1 PHE 40 HB3 -0.27 -0.04 0.07 -0.04 3.06 2.78 1vaiA1 PHE 40 HD2 -0.43 -0.01 -0.22 -0.04 7.28 6.57 1vaiA1 PHE 40 HE2 -0.16 0.22 -0.21 -0.04 7.38 7.18 1vaiA1 PHE 40 HZ -0.19 0.05 -0.21 -0.04 7.32 6.93 1vaiA1 TYR 41 H 0.06 0.09 -0.24 -0.55 8.29 7.65 1vaiA1 TYR 41 HA 0.01 0.09 0.37 -0.75 4.56 4.28 1vaiA1 TYR 41 HB2 0.02 -0.02 -0.07 -0.04 3.06 2.95 1vaiA1 TYR 41 HB3 0.06 -0.06 -0.08 -0.04 2.98 2.86 1vaiA1 TYR 41 HD2 -0.03 -0.05 -0.09 -0.04 7.15 6.94 1vaiA1 TYR 41 HE2 -0.47 0.15 0.05 -0.04 6.85 6.53 1vaiA1 ASN 42 H 0.06 0.17 -0.46 -0.55 8.53 7.75 1vaiA1 ASN 42 HA 0.05 0.01 0.23 -0.75 4.76 4.29 1vaiA1 ASN 42 HB2 -0.00 0.24 0.13 -0.04 2.88 3.21 1vaiA1 ASN 42 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 1vaiA1 ASN 42 HD21 0.03 -0.05 0.12 -0.04 7.03 7.09 1vaiA1 ASN 42 HD22 0.02 0.03 0.10 -0.04 7.74 7.84 1vaiA1 ASN 43 H 0.02 0.60 0.37 -0.55 8.53 8.97 1vaiA1 ASN 43 HA 0.00 -0.08 0.35 -0.75 4.76 4.28 1vaiA1 ASN 43 HB2 -0.05 0.36 0.04 -0.04 2.88 3.18 1vaiA1 ASN 43 HB3 -0.03 -0.16 0.21 -0.04 2.79 2.77 1vaiA1 ASN 43 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1vaiA1 ASN 43 HD22 -0.03 0.08 -0.11 -0.04 7.74 7.64 1vaiA1 THR 44 H -0.00 0.53 -0.17 -0.55 8.28 8.08 1vaiA1 THR 44 HA -0.05 0.23 0.73 -0.75 4.39 4.54 1vaiA1 THR 44 HB -0.02 -0.29 0.14 -0.04 4.32 4.10 1vaiA1 THR 44 HG23 -0.16 0.05 -0.25 -0.04 1.22 0.82 1vaiA1 THR 45 H -0.01 0.27 0.32 -0.55 8.28 8.31 1vaiA1 THR 45 HA -0.01 0.24 1.12 -0.75 4.39 4.99 1vaiA1 THR 45 HB 0.07 0.02 -0.07 -0.04 4.32 4.30 1vaiA1 THR 45 HG23 0.03 0.00 -0.43 -0.04 1.22 0.78 1vaiA1 PHE 46 H 0.18 0.52 0.18 -0.55 8.34 8.65 1vaiA1 PHE 46 HA -0.05 0.11 0.75 -0.75 4.62 4.68 1vaiA1 PHE 46 HB2 -0.01 0.01 0.21 -0.04 3.15 3.33 1vaiA1 PHE 46 HB3 -0.05 0.05 0.04 -0.04 3.06 3.06 1vaiA1 PHE 46 HD2 -0.03 0.03 -0.32 -0.04 7.28 6.91 1vaiA1 PHE 46 HE2 0.08 -0.00 -0.20 -0.04 7.38 7.22 1vaiA1 PHE 46 HZ 0.22 -0.02 -0.16 -0.04 7.32 7.32 1vaiA1 HIS 47 H 0.14 0.16 0.09 -0.55 8.41 8.25 1vaiA1 HIS 47 HA -0.05 0.14 0.58 -0.75 4.63 4.55 1vaiA1 HIS 47 HB2 -0.38 0.04 0.05 -0.04 3.26 2.93 1vaiA1 HIS 47 HB3 -0.15 -0.08 -0.02 -0.04 3.20 2.90 1vaiA1 HIS 47 HD2 -0.02 -0.07 0.05 -0.04 6.97 6.89 1vaiA1 HIS 47 HE1 0.03 -0.00 -0.13 -0.04 7.75 7.60 1vaiA1 ARG 48 H -0.34 0.32 -0.06 -0.55 8.46 7.83 1vaiA1 ARG 48 HA -0.14 0.42 0.88 -0.75 4.34 4.74 1vaiA1 ARG 48 HB2 -0.50 -0.03 -0.16 -0.04 1.90 1.16 1vaiA1 ARG 48 HB3 -0.36 -0.15 0.11 -0.04 1.80 1.36 1vaiA1 ARG 48 HG2 -0.13 -0.01 -0.21 -0.04 1.67 1.28 1vaiA1 ARG 48 HG3 -0.08 0.20 0.01 -0.04 1.67 1.76 1vaiA1 ARG 48 HD2 -0.05 -0.01 -0.07 -0.04 3.22 3.05 1vaiA1 ARG 48 HD3 -0.17 -0.08 -0.10 -0.04 3.22 2.83 1vaiA1 VAL 49 H -0.06 0.72 0.27 -0.55 8.24 8.62 1vaiA1 VAL 49 HA -0.08 0.07 1.13 -0.75 4.13 4.49 1vaiA1 VAL 49 HB -0.02 0.08 0.06 -0.04 2.12 2.20 1vaiA1 VAL 49 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.79 1vaiA1 VAL 49 HG23 -0.05 -0.04 -0.20 -0.04 0.95 0.63 1vaiA1 ILE 50 H -0.07 0.56 0.30 -0.55 8.25 8.50 1vaiA1 ILE 50 HA 0.02 0.25 0.94 -0.75 4.18 4.64 1vaiA1 ILE 50 HB 0.11 -0.19 0.13 -0.04 1.89 1.90 1vaiA1 ILE 50 HG12 0.03 0.14 -0.21 -0.04 1.49 1.41 1vaiA1 ILE 50 HG13 -0.05 -0.07 -0.45 -0.04 1.21 0.60 1vaiA1 ILE 50 HG23 0.17 0.03 -0.09 -0.04 0.93 0.99 1vaiA1 ILE 50 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.84 1vaiA1 PRO 51 HA 0.02 -0.05 0.41 -0.51 4.44 4.32 1vaiA1 PRO 51 HB2 0.02 -0.03 -0.00 -0.04 2.28 2.22 1vaiA1 PRO 51 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 1vaiA1 PRO 51 HG2 0.01 -0.04 0.08 -0.04 2.03 2.04 1vaiA1 PRO 51 HG3 0.00 0.33 0.12 -0.04 2.03 2.45 1vaiA1 PRO 51 HD2 0.03 0.01 0.20 -0.04 3.68 3.88 1vaiA1 PRO 51 HD3 0.01 0.30 0.16 -0.04 3.65 4.09 1vaiA1 GLY 52 H 0.04 0.13 0.12 -0.55 8.43 8.18 1vaiA1 GLY 52 HA2 0.06 0.01 0.26 -0.51 4.01 3.83 1vaiA1 GLY 52 HA3 0.06 0.10 0.45 -0.51 4.01 4.11 1vaiA1 PHE 53 H 0.15 0.27 -0.27 -0.55 8.34 7.94 1vaiA1 PHE 53 HA 0.05 0.10 0.77 -0.75 4.62 4.79 1vaiA1 PHE 53 HB2 0.03 0.06 -0.28 -0.04 3.15 2.91 1vaiA1 PHE 53 HB3 -0.00 0.07 0.07 -0.04 3.06 3.15 1vaiA1 PHE 53 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.17 1vaiA1 PHE 53 HE2 -0.07 -0.02 -0.10 -0.04 7.38 7.14 1vaiA1 PHE 53 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 1vaiA1 MET 54 H -0.10 0.49 0.29 -0.55 8.47 8.61 1vaiA1 MET 54 HA -0.05 0.02 0.63 -0.75 4.52 4.37 1vaiA1 MET 54 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.03 1vaiA1 MET 54 HB3 -0.17 0.06 -0.08 -0.04 2.03 1.80 1vaiA1 MET 54 HG2 -1.40 0.00 -0.26 -0.04 2.63 0.93 1vaiA1 MET 54 HG3 -1.57 -0.09 -0.21 -0.04 2.56 0.65 1vaiA1 MET 54 HE3 -0.36 0.02 -0.24 -0.04 2.10 1.47 1vaiA1 ILE 55 H -0.01 0.44 0.34 -0.55 8.25 8.47 1vaiA1 ILE 55 HA -0.09 0.30 1.03 -0.75 4.18 4.67 1vaiA1 ILE 55 HB -0.23 0.05 0.02 -0.04 1.89 1.69 1vaiA1 ILE 55 HG12 -0.09 0.02 0.12 -0.04 1.49 1.50 1vaiA1 ILE 55 HG13 -0.00 -0.10 0.10 -0.04 1.21 1.17 1vaiA1 ILE 55 HG23 -0.14 0.00 -0.16 -0.04 0.93 0.60 1vaiA1 ILE 55 HD13 -0.62 0.02 -0.04 -0.04 0.88 0.20 1vaiA1 GLN 56 H -0.05 0.87 0.38 -0.55 8.47 9.12 1vaiA1 GLN 56 HA 0.05 0.24 1.23 -0.75 4.36 5.13 1vaiA1 GLN 56 HB2 -0.10 -0.05 -0.10 -0.04 2.15 1.85 1vaiA1 GLN 56 HB3 -0.25 0.01 0.12 -0.04 2.02 1.87 1vaiA1 GLN 56 HG2 -0.02 -0.06 -0.20 -0.04 2.40 2.08 1vaiA1 GLN 56 HG3 0.07 0.14 -0.08 -0.04 2.39 2.48 1vaiA1 GLN 56 HE21 0.16 0.01 -0.11 -0.04 6.97 6.99 1vaiA1 GLN 56 HE22 0.28 -0.02 -0.14 -0.04 7.69 7.77 1vaiA1 GLY 57 H -0.52 0.66 0.40 -0.55 8.43 8.43 1vaiA1 GLY 57 HA2 -0.00 -0.02 0.84 -0.51 4.01 4.33 1vaiA1 GLY 57 HA3 -0.75 0.06 0.48 -0.51 4.01 3.30 1vaiA1 GLY 58 H -0.26 0.35 0.24 -0.55 8.43 8.22 1vaiA1 GLY 58 HA2 0.18 0.06 0.29 -0.51 4.01 4.03 1vaiA1 GLY 58 HA3 0.05 0.18 0.54 -0.51 4.01 4.27 1vaiA1 GLY 59 H 0.02 -0.09 0.11 -0.55 8.43 7.91 1vaiA1 GLY 59 HA2 -0.04 0.26 0.86 -0.51 4.01 4.58 1vaiA1 GLY 59 HA3 -0.18 0.00 0.20 -0.51 4.01 3.52 1vaiA1 PHE 60 H 0.05 -0.08 0.24 -0.55 8.34 7.99 1vaiA1 PHE 60 HA -0.16 0.39 1.08 -0.75 4.62 5.17 1vaiA1 PHE 60 HB2 -0.28 -0.07 -0.01 -0.04 3.15 2.76 1vaiA1 PHE 60 HB3 -0.20 0.03 -0.08 -0.04 3.06 2.77 1vaiA1 PHE 60 HD2 -0.61 -0.07 -0.41 -0.04 7.28 6.15 1vaiA1 PHE 60 HE2 -0.36 0.01 -0.12 -0.04 7.38 6.86 1vaiA1 PHE 60 HZ -0.15 -0.00 -0.09 -0.04 7.32 7.04 1vaiA1 THR 61 H 0.03 0.42 0.25 -0.55 8.28 8.44 1vaiA1 THR 61 HA -0.02 0.41 0.78 -0.75 4.39 4.81 1vaiA1 THR 61 HB -0.02 -0.02 0.21 -0.04 4.32 4.44 1vaiA1 THR 61 HG23 -0.08 0.09 -0.02 -0.04 1.22 1.17 1vaiA1 GLU 62 H 0.00 0.26 0.15 -0.55 8.60 8.46 1vaiA1 GLU 62 HA 0.02 0.11 0.34 -0.75 4.29 4.01 1vaiA1 GLU 62 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1vaiA1 GLU 62 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 1vaiA1 GLU 62 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1vaiA1 GLU 62 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 1vaiA1 GLN 63 H 0.01 0.03 -0.29 -0.55 8.47 7.68 1vaiA1 GLN 63 HA 0.02 0.22 0.59 -0.75 4.36 4.43 1vaiA1 GLN 63 HB2 0.02 -0.04 0.00 -0.04 2.15 2.08 1vaiA1 GLN 63 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 1vaiA1 GLN 63 HG2 0.02 0.06 -0.10 -0.04 2.40 2.34 1vaiA1 GLN 63 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 1vaiA1 GLN 63 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1vaiA1 GLN 63 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1vaiA1 MET 64 H 0.02 0.40 -0.79 -0.55 8.47 7.55 1vaiA1 MET 64 HA 0.01 0.06 0.19 -0.75 4.52 4.03 1vaiA1 MET 64 HB2 0.00 0.10 -0.37 -0.04 2.15 1.84 1vaiA1 MET 64 HB3 -0.05 -0.05 0.17 -0.04 2.03 2.06 1vaiA1 MET 64 HG2 -0.06 0.09 -0.12 -0.04 2.63 2.50 1vaiA1 MET 64 HG3 -0.10 -0.02 -0.07 -0.04 2.56 2.34 1vaiA1 MET 64 HE3 -1.26 -0.01 -0.04 -0.04 2.10 0.75 1vaiA1 GLN 65 H 0.07 -0.06 -0.25 -0.55 8.47 7.68 1vaiA1 GLN 65 HA 0.08 0.17 0.73 -0.75 4.36 4.59 1vaiA1 GLN 66 H -0.03 0.15 0.11 -0.55 8.47 8.16 1vaiA1 GLN 66 HA -0.64 0.22 0.83 -0.75 4.36 4.01 1vaiA1 GLN 66 HB2 -0.52 -0.05 0.03 -0.04 2.15 1.57 1vaiA1 GLN 66 HB3 -0.20 -0.05 0.07 -0.04 2.02 1.80 1vaiA1 GLN 66 HG2 -0.35 0.29 -0.07 -0.04 2.40 2.23 1vaiA1 GLN 66 HG3 -1.14 -0.01 0.01 -0.04 2.39 1.21 1vaiA1 GLN 66 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.80 1vaiA1 GLN 66 HE22 -0.15 0.09 0.02 -0.04 7.69 7.61 1vaiA1 LYS 67 H -0.30 0.52 0.28 -0.55 8.42 8.36 1vaiA1 LYS 67 HA -0.12 0.02 0.54 -0.75 4.32 4.01 1vaiA1 LYS 67 HB2 -0.32 0.00 -0.01 -0.04 1.87 1.50 1vaiA1 LYS 67 HB3 -0.31 0.05 -0.06 -0.04 1.79 1.43 1vaiA1 LYS 67 HG2 -0.25 -0.03 -0.07 -0.04 1.46 1.06 1vaiA1 LYS 67 HG3 -0.26 -0.05 -0.11 -0.04 1.46 0.99 1vaiA1 LYS 67 HD2 -0.37 -0.02 -0.20 -0.04 1.69 1.06 1vaiA1 LYS 67 HD3 -0.94 -0.02 -0.16 -0.04 1.68 0.52 1vaiA1 LYS 67 HE2 -1.04 -0.05 -0.02 -0.04 2.99 1.84 1vaiA1 LYS 67 HE3 -0.36 -0.11 -0.04 -0.04 2.99 2.44 1vaiA1 LYS 68 H 0.01 0.09 0.14 -0.55 8.42 8.10 1vaiA1 LYS 68 HA 0.02 0.09 0.53 -0.75 4.32 4.21 1vaiA1 PRO 69 HA 0.03 0.11 0.56 -0.51 4.44 4.63 1vaiA1 PRO 69 HB2 0.01 0.05 0.10 -0.04 2.28 2.41 1vaiA1 PRO 69 HB3 -0.10 -0.02 0.08 -0.04 2.02 1.94 1vaiA1 PRO 69 HG2 0.01 0.11 -0.02 -0.04 2.03 2.09 1vaiA1 PRO 69 HG3 -0.00 -0.05 0.10 -0.04 2.03 2.03 1vaiA1 PRO 69 HD2 0.02 0.03 0.17 -0.04 3.68 3.85 1vaiA1 PRO 69 HD3 0.01 0.31 0.35 -0.04 3.65 4.29 1vaiA1 ASN 70 H 0.12 0.05 0.08 -0.55 8.53 8.23 1vaiA1 ASN 70 HA -0.04 0.11 0.58 -0.75 4.76 4.65 1vaiA1 ASN 70 HB2 -0.24 -0.00 0.05 -0.04 2.88 2.64 1vaiA1 ASN 70 HB3 -0.15 0.05 0.12 -0.04 2.79 2.78 1vaiA1 ASN 70 HD21 -0.39 -0.01 -0.04 -0.04 7.03 6.55 1vaiA1 ASN 70 HD22 -0.69 0.02 -0.02 -0.04 7.74 7.01 1vaiA1 PRO 71 HA -0.01 0.07 0.43 -0.51 4.44 4.43 1vaiA1 PRO 71 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1vaiA1 PRO 71 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1vaiA1 PRO 71 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.02 1vaiA1 PRO 71 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1vaiA1 PRO 71 HD2 -0.07 0.07 0.16 -0.04 3.68 3.80 1vaiA1 PRO 71 HD3 -0.05 0.10 0.20 -0.04 3.65 3.86 1vaiA1 PRO 72 HA 0.02 0.29 0.47 -0.51 4.44 4.72 1vaiA1 PRO 72 HB2 0.00 0.22 -0.03 -0.04 2.28 2.43 1vaiA1 PRO 72 HB3 0.02 0.00 -0.10 -0.04 2.02 1.90 1vaiA1 PRO 72 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1vaiA1 PRO 72 HG3 0.00 -0.04 0.07 -0.04 2.03 2.02 1vaiA1 PRO 72 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 1vaiA1 PRO 72 HD3 0.00 0.13 0.15 -0.04 3.65 3.90 1vaiA1 ILE 73 H 0.01 0.51 0.19 -0.55 8.25 8.40 1vaiA1 ILE 73 HA -0.02 0.17 0.92 -0.75 4.18 4.50 1vaiA1 ILE 73 HB -0.02 -0.12 0.04 -0.04 1.89 1.74 1vaiA1 ILE 73 HG12 0.02 0.19 -0.05 -0.04 1.49 1.61 1vaiA1 ILE 73 HG13 0.00 -0.06 -0.25 -0.04 1.21 0.86 1vaiA1 ILE 73 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 1vaiA1 ILE 73 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1vaiA1 LYS 74 H -0.02 0.08 0.11 -0.55 8.42 8.04 1vaiA1 LYS 74 HA -0.05 0.05 0.50 -0.75 4.32 4.07 1vaiA1 LYS 74 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1vaiA1 LYS 74 HB3 -0.02 0.05 -0.10 -0.04 1.79 1.68 1vaiA1 LYS 74 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1vaiA1 LYS 74 HG3 -0.05 0.00 0.04 -0.04 1.46 1.41 1vaiA1 LYS 74 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 1vaiA1 LYS 74 HD3 -0.03 -0.01 -0.10 -0.04 1.68 1.50 1vaiA1 LYS 74 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1vaiA1 LYS 74 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1vaiA1 ASN 75 H -0.08 0.09 0.14 -0.55 8.53 8.13 1vaiA1 ASN 75 HA 0.05 0.08 0.63 -0.75 4.76 4.77 1vaiA1 ASN 75 HB2 -0.08 0.34 0.09 -0.04 2.88 3.18 1vaiA1 ASN 75 HB3 -0.15 -0.07 0.11 -0.04 2.79 2.64 1vaiA1 ASN 75 HD21 0.06 0.20 0.12 -0.04 7.03 7.37 1vaiA1 ASN 75 HD22 0.00 0.29 0.24 -0.04 7.74 8.23 1vaiA1 GLU 76 H 0.08 0.19 0.18 -0.55 8.60 8.50 1vaiA1 GLU 76 HA 0.09 0.22 0.84 -0.75 4.29 4.69 1vaiA1 GLU 76 HB2 0.05 -0.01 0.13 -0.04 2.09 2.21 1vaiA1 GLU 76 HB3 0.03 0.13 0.27 -0.04 1.99 2.39 1vaiA1 GLU 76 HG2 0.02 0.07 -0.05 -0.04 2.34 2.34 1vaiA1 GLU 76 HG3 0.02 0.12 -0.20 -0.04 2.34 2.23 1vaiA1 ALA 77 H 0.23 0.14 -0.28 -0.55 8.40 7.95 1vaiA1 ALA 77 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1vaiA1 ALA 77 HB3 0.10 0.02 -0.19 -0.04 1.41 1.30 1vaiA1 ASP 78 H -0.16 0.09 -0.49 -0.55 8.40 7.29 1vaiA1 ASP 78 HA -0.68 0.16 0.71 -0.75 4.63 4.07 1vaiA1 ASP 78 HB2 -0.44 0.01 0.18 -0.04 2.71 2.42 1vaiA1 ASP 78 HB3 -1.35 0.01 0.05 -0.04 2.70 1.37 1vaiA1 ASN 79 H -0.08 0.30 -0.51 -0.55 8.53 7.70 1vaiA1 ASN 79 HA -0.04 0.13 0.71 -0.75 4.76 4.81 1vaiA1 ASN 79 HB2 -0.01 -0.04 0.32 -0.04 2.88 3.11 1vaiA1 ASN 79 HB3 -0.01 0.04 0.25 -0.04 2.79 3.04 1vaiA1 ASN 79 HD21 0.04 0.25 0.09 -0.04 7.03 7.36 1vaiA1 ASN 79 HD22 0.03 0.21 -0.04 -0.04 7.74 7.90 1vaiA1 GLY 80 H -0.07 0.16 -0.28 -0.55 8.43 7.69 1vaiA1 GLY 80 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 1vaiA1 GLY 80 HA3 -0.02 0.12 0.50 -0.51 4.01 4.10 1vaiA1 LEU 81 H -0.01 0.06 -0.27 -0.55 8.37 7.60 1vaiA1 LEU 81 HA -0.01 0.10 0.67 -0.75 4.35 4.36 1vaiA1 LEU 81 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1vaiA1 LEU 81 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1vaiA1 LEU 81 HG -0.01 0.07 -0.08 -0.04 1.64 1.57 1vaiA1 LEU 81 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1vaiA1 LEU 81 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1vaiA1 ARG 82 H -0.01 0.14 0.20 -0.55 8.46 8.23 1vaiA1 ARG 82 HA 0.01 0.23 0.94 -0.75 4.34 4.77 1vaiA1 ARG 82 HB2 -0.01 -0.05 -0.04 -0.04 1.90 1.76 1vaiA1 ARG 82 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 1vaiA1 ARG 82 HG2 0.00 0.10 -0.25 -0.04 1.67 1.49 1vaiA1 ARG 82 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 1vaiA1 ARG 82 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1vaiA1 ARG 82 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 1vaiA1 ASN 83 H 0.01 0.17 0.02 -0.55 8.53 8.18 1vaiA1 ASN 83 HA -0.01 0.17 0.54 -0.75 4.76 4.70 1vaiA1 ASN 83 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1vaiA1 ASN 83 HB3 0.03 -0.02 0.16 -0.04 2.79 2.92 1vaiA1 ASN 83 HD21 0.19 0.27 -0.05 -0.04 7.03 7.40 1vaiA1 ASN 83 HD22 0.09 -0.10 -0.21 -0.04 7.74 7.48 1vaiA1 THR 84 H -0.02 0.46 -0.16 -0.55 8.28 8.01 1vaiA1 THR 84 HA -0.00 -0.02 0.67 -0.75 4.39 4.27 1vaiA1 THR 84 HB -0.01 0.02 0.03 -0.04 4.32 4.32 1vaiA1 THR 84 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1vaiA1 ARG 85 H 0.00 0.01 -0.10 -0.55 8.46 7.81 1vaiA1 ARG 85 HA 0.01 0.11 0.05 -0.75 4.34 3.75 1vaiA1 ARG 85 HB2 0.01 -0.09 -0.31 -0.04 1.90 1.47 1vaiA1 ARG 85 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 1vaiA1 ARG 85 HG2 -0.01 -0.01 -0.41 -0.04 1.67 1.20 1vaiA1 ARG 85 HG3 -0.00 0.03 -0.17 -0.04 1.67 1.49 1vaiA1 ARG 85 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.05 1vaiA1 ARG 85 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.05 1vaiA1 GLY 86 H -0.02 0.84 0.36 -0.55 8.43 9.06 1vaiA1 GLY 86 HA2 -0.04 -0.06 0.40 -0.51 4.01 3.80 1vaiA1 GLY 86 HA3 -0.04 0.15 0.78 -0.51 4.01 4.38 1vaiA1 THR 87 H -0.06 0.40 0.08 -0.55 8.28 8.15 1vaiA1 THR 87 HA -0.15 0.15 1.09 -0.75 4.39 4.71 1vaiA1 THR 87 HB -0.16 0.03 0.19 -0.04 4.32 4.34 1vaiA1 THR 87 HG23 -0.07 0.05 0.04 -0.04 1.22 1.20 1vaiA1 ILE 88 H -0.36 0.50 0.17 -0.55 8.25 8.01 1vaiA1 ILE 88 HA -0.31 0.29 1.00 -0.75 4.18 4.41 1vaiA1 ILE 88 HB -1.20 -0.10 -0.12 -0.04 1.89 0.43 1vaiA1 ILE 88 HG12 -0.33 0.03 -0.27 -0.04 1.49 0.89 1vaiA1 ILE 88 HG13 -0.35 -0.07 -0.36 -0.04 1.21 0.39 1vaiA1 ILE 88 HG23 -0.43 0.02 -0.14 -0.04 0.93 0.33 1vaiA1 ILE 88 HD13 -0.53 -0.02 -0.21 -0.04 0.88 0.07 1vaiA1 ALA 89 H -0.55 0.68 0.36 -0.55 8.40 8.34 1vaiA1 ALA 89 HA -0.07 0.19 0.99 -0.75 4.34 4.70 1vaiA1 ALA 89 HB3 -0.65 -0.01 -0.28 -0.04 1.41 0.43 1vaiA1 MET 90 H 0.19 0.44 0.20 -0.55 8.47 8.75 1vaiA1 MET 90 HA 0.29 0.17 0.88 -0.75 4.52 5.11 1vaiA1 MET 90 HB2 0.16 -0.14 0.17 -0.04 2.15 2.30 1vaiA1 MET 90 HB3 0.16 0.13 0.01 -0.04 2.03 2.29 1vaiA1 MET 90 HG2 -0.06 -0.05 -0.05 -0.04 2.63 2.42 1vaiA1 MET 90 HG3 -0.08 -0.03 -0.03 -0.04 2.56 2.37 1vaiA1 MET 90 HE3 0.16 0.05 -0.22 -0.04 2.10 2.04 1vaiA1 ALA 91 H 0.34 0.61 0.25 -0.55 8.40 9.04 1vaiA1 ALA 91 HA 0.58 0.07 0.51 -0.75 4.34 4.74 1vaiA1 ALA 91 HB3 0.31 -0.01 -0.14 -0.04 1.41 1.52 1vaiA1 ARG 92 H 0.36 0.31 0.15 -0.55 8.46 8.74 1vaiA1 ARG 92 HA 0.15 0.09 0.35 -0.75 4.34 4.18 1vaiA1 ARG 92 HB2 0.07 -0.08 -0.04 -0.04 1.90 1.81 1vaiA1 ARG 92 HB3 0.13 0.05 -0.23 -0.04 1.80 1.70 1vaiA1 ARG 92 HG2 0.15 -0.01 -0.23 -0.04 1.67 1.53 1vaiA1 ARG 92 HG3 0.08 0.05 -0.24 -0.04 1.67 1.52 1vaiA1 ARG 92 HD2 -0.04 0.13 -0.06 -0.04 3.22 3.21 1vaiA1 ARG 92 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 1vaiA1 THR 93 H 0.08 0.11 -0.02 -0.55 8.28 7.91 1vaiA1 THR 93 HA 0.12 0.23 0.79 -0.75 4.39 4.78 1vaiA1 THR 93 HB 0.07 -0.23 0.22 -0.04 4.32 4.33 1vaiA1 THR 93 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 1vaiA1 ALA 94 H 0.06 0.11 0.11 -0.55 8.40 8.13 1vaiA1 ALA 94 HA 0.05 0.10 0.32 -0.75 4.34 4.06 1vaiA1 ALA 94 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1vaiA1 ASP 95 H 0.02 0.02 -0.14 -0.55 8.40 7.76 1vaiA1 ASP 95 HA -0.01 0.05 0.46 -0.75 4.63 4.37 1vaiA1 ASP 95 HB2 -0.01 -0.01 -0.15 -0.04 2.71 2.50 1vaiA1 ASP 95 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 1vaiA1 LYS 96 H -0.06 0.13 0.21 -0.55 8.42 8.14 1vaiA1 LYS 96 HA -0.06 0.21 0.39 -0.75 4.32 4.10 1vaiA1 LYS 96 HB2 -0.19 0.02 0.12 -0.04 1.87 1.77 1vaiA1 LYS 96 HB3 -0.09 0.03 0.18 -0.04 1.79 1.87 1vaiA1 LYS 96 HG2 -0.20 0.00 0.11 -0.04 1.46 1.33 1vaiA1 LYS 96 HG3 -0.24 -0.01 -0.07 -0.04 1.46 1.10 1vaiA1 LYS 96 HD2 -0.96 -0.03 -0.01 -0.04 1.69 0.66 1vaiA1 LYS 96 HD3 -1.26 0.00 0.04 -0.04 1.68 0.43 1vaiA1 LYS 96 HE2 -0.31 0.01 0.04 -0.04 2.99 2.69 1vaiA1 LYS 96 HE3 -0.30 -0.01 0.02 -0.04 2.99 2.66 1vaiA1 ASP 97 H -0.07 0.03 -0.33 -0.55 8.40 7.48 1vaiA1 ASP 97 HA -0.05 0.20 0.82 -0.75 4.63 4.84 1vaiA1 ASP 97 HB2 -0.06 -0.03 0.06 -0.04 2.71 2.64 1vaiA1 ASP 97 HB3 -0.05 0.10 0.08 -0.04 2.70 2.79 1vaiA1 SER 98 H -0.00 0.32 -0.53 -0.55 8.46 7.70 1vaiA1 SER 98 HA 0.01 0.24 0.86 -0.75 4.49 4.85 1vaiA1 SER 98 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 1vaiA1 SER 98 HB3 0.02 -0.11 -0.06 -0.04 3.93 3.74 1vaiA1 ALA 99 H 0.03 0.14 -0.08 -0.55 8.40 7.95 1vaiA1 ALA 99 HA 0.10 0.11 0.62 -0.75 4.34 4.42 1vaiA1 ALA 99 HB3 0.09 0.01 0.01 -0.04 1.41 1.47 1vaiA1 THR 100 H 0.09 0.07 0.10 -0.55 8.28 7.99 1vaiA1 THR 100 HA 0.08 0.25 0.84 -0.75 4.39 4.80 1vaiA1 THR 100 HB 0.03 0.06 0.07 -0.04 4.32 4.44 1vaiA1 THR 100 HG23 0.03 0.05 -0.23 -0.04 1.22 1.03 1vaiA1 SER 101 H -0.05 0.08 0.19 -0.55 8.46 8.13 1vaiA1 SER 101 HA -0.30 0.23 0.93 -0.75 4.49 4.59 1vaiA1 SER 101 HB2 -0.77 0.01 0.11 -0.04 3.95 3.26 1vaiA1 SER 101 HB3 -1.26 -0.08 0.04 -0.04 3.93 2.59 1vaiA1 GLN 102 H 0.09 -0.08 0.08 -0.55 8.47 8.01 1vaiA1 GLN 102 HA 0.09 0.29 0.65 -0.75 4.36 4.63 1vaiA1 GLN 102 HB2 0.16 -0.07 0.04 -0.04 2.15 2.24 1vaiA1 GLN 102 HB3 0.16 0.03 -0.04 -0.04 2.02 2.13 1vaiA1 GLN 102 HG2 0.09 -0.02 -0.41 -0.04 2.40 2.02 1vaiA1 GLN 102 HG3 0.05 -0.04 -0.06 -0.04 2.39 2.30 1vaiA1 GLN 102 HE21 0.15 0.02 -0.08 -0.04 6.97 7.01 1vaiA1 GLN 102 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1vaiA1 PHE 103 H -0.35 0.52 0.41 -0.55 8.34 8.36 1vaiA1 PHE 103 HA 0.20 0.11 1.05 -0.75 4.62 5.22 1vaiA1 PHE 103 HB2 0.12 0.02 0.06 -0.04 3.15 3.31 1vaiA1 PHE 103 HB3 0.31 0.05 -0.15 -0.04 3.06 3.23 1vaiA1 PHE 103 HD2 0.09 0.15 -0.19 -0.04 7.28 7.29 1vaiA1 PHE 103 HE2 -0.37 -0.01 -0.15 -0.04 7.38 6.81 1vaiA1 PHE 103 HZ -0.33 -0.03 -0.17 -0.04 7.32 6.75 1vaiA1 PHE 104 H -0.07 0.63 0.36 -0.55 8.34 8.71 1vaiA1 PHE 104 HA 0.07 0.26 0.99 -0.75 4.62 5.18 1vaiA1 PHE 104 HB2 -0.11 0.03 -0.11 -0.04 3.15 2.93 1vaiA1 PHE 104 HB3 -0.06 -0.02 -0.18 -0.04 3.06 2.76 1vaiA1 PHE 104 HD2 -0.03 -0.02 -0.43 -0.04 7.28 6.77 1vaiA1 PHE 104 HE2 0.02 0.08 -0.29 -0.04 7.38 7.15 1vaiA1 PHE 104 HZ -0.11 0.01 -0.17 -0.04 7.32 7.01 1vaiA1 ILE 105 H 0.20 0.61 0.35 -0.55 8.25 8.86 1vaiA1 ILE 105 HA -0.04 0.31 1.04 -0.75 4.18 4.74 1vaiA1 ILE 105 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 1vaiA1 ILE 105 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 1vaiA1 ILE 105 HG13 0.27 -0.05 -0.30 -0.04 1.21 1.09 1vaiA1 ILE 105 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 1vaiA1 ILE 105 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 1vaiA1 ASN 106 H -0.01 0.60 0.24 -0.55 8.53 8.81 1vaiA1 ASN 106 HA 0.09 0.18 0.74 -0.75 4.76 5.02 1vaiA1 ASN 106 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 1vaiA1 ASN 106 HB3 0.05 0.23 -0.05 -0.04 2.79 2.99 1vaiA1 ASN 106 HD21 0.05 -0.03 -0.14 -0.04 7.03 6.87 1vaiA1 ASN 106 HD22 -0.05 0.03 -0.09 -0.04 7.74 7.60 1vaiA1 VAL 107 H 0.05 0.51 0.15 -0.55 8.24 8.40 1vaiA1 VAL 107 HA 0.00 0.10 0.76 -0.75 4.13 4.24 1vaiA1 VAL 107 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 1vaiA1 VAL 107 HG13 -0.03 0.04 -0.22 -0.04 0.97 0.71 1vaiA1 VAL 107 HG23 0.04 0.03 -0.35 -0.04 0.95 0.62 1vaiA1 ALA 108 H 0.07 0.28 -0.10 -0.55 8.40 8.10 1vaiA1 ALA 108 HA 0.04 0.10 0.55 -0.75 4.34 4.28 1vaiA1 ALA 108 HB3 0.10 0.02 -0.15 -0.04 1.41 1.34 1vaiA1 ASP 109 H 0.04 0.19 0.13 -0.55 8.40 8.21 1vaiA1 ASP 109 HA 0.01 0.04 0.72 -0.75 4.63 4.65 1vaiA1 ASP 109 HB2 0.03 0.04 0.25 -0.04 2.71 2.98 1vaiA1 ASP 109 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1vaiA1 ASN 110 H -0.03 0.76 0.28 -0.55 8.53 8.99 1vaiA1 ASN 110 HA -0.12 0.15 0.89 -0.75 4.76 4.92 1vaiA1 ASN 110 HB2 -0.14 0.06 0.21 -0.04 2.88 2.97 1vaiA1 ASN 110 HB3 -0.88 -0.07 0.09 -0.04 2.79 1.89 1vaiA1 ASN 110 HD21 0.28 0.38 0.09 -0.04 7.03 7.74 1vaiA1 ASN 110 HD22 0.15 -0.07 0.00 -0.04 7.74 7.78 1vaiA1 ALA 111 H -0.00 0.31 -0.10 -0.55 8.40 8.06 1vaiA1 ALA 111 HA -0.03 0.03 0.34 -0.75 4.34 3.93 1vaiA1 ALA 111 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1vaiA1 PHE 112 H -0.01 0.10 -0.30 -0.55 8.34 7.57 1vaiA1 PHE 112 HA 0.03 0.11 0.43 -0.75 4.62 4.44 1vaiA1 PHE 112 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 1vaiA1 PHE 112 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 1vaiA1 PHE 112 HD2 -0.02 -0.02 -0.12 -0.04 7.28 7.08 1vaiA1 PHE 112 HE2 -0.16 0.04 -0.05 -0.04 7.38 7.18 1vaiA1 PHE 112 HZ -0.80 0.04 -0.05 -0.04 7.32 6.47 1vaiA1 LEU 113 H -0.39 0.42 -0.42 -0.55 8.37 7.44 1vaiA1 LEU 113 HA 0.20 0.13 0.64 -0.75 4.35 4.57 1vaiA1 LEU 113 HB2 -0.10 0.16 0.09 -0.04 1.64 1.75 1vaiA1 LEU 113 HB3 0.12 -0.07 0.08 -0.04 1.64 1.72 1vaiA1 LEU 113 HG -0.93 -0.07 -0.08 -0.04 1.64 0.52 1vaiA1 LEU 113 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 1vaiA1 LEU 113 HD23 -0.15 0.02 -0.14 -0.04 0.89 0.58 1vaiA1 ASP 114 H 0.02 0.30 -0.25 -0.55 8.40 7.92 1vaiA1 ASP 114 HA 0.10 0.05 0.57 -0.75 4.63 4.59 1vaiA1 ASP 114 HB2 0.03 0.17 0.12 -0.04 2.71 2.99 1vaiA1 ASP 114 HB3 0.04 0.11 0.04 -0.04 2.70 2.86 1vaiA1 HIS 115 H 0.12 0.13 0.20 -0.55 8.41 8.31 1vaiA1 HIS 115 HA -0.11 0.15 0.06 -0.75 4.63 3.97 1vaiA1 HIS 115 HB2 -0.19 0.00 0.03 -0.04 3.26 3.06 1vaiA1 HIS 115 HB3 -0.13 -0.06 0.12 -0.04 3.20 3.09 1vaiA1 HIS 115 HD2 -0.15 -0.05 -0.15 -0.04 6.97 6.57 1vaiA1 HIS 115 HE1 -0.80 -0.05 -0.01 -0.04 7.75 6.84 1vaiA1 GLY 116 H -0.41 0.64 0.29 -0.55 8.43 8.40 1vaiA1 GLY 116 HA2 -0.19 0.11 0.55 -0.51 4.01 3.97 1vaiA1 GLY 116 HA3 -0.10 -0.01 0.33 -0.51 4.01 3.71 1vaiA1 GLN 117 H -0.07 0.15 0.15 -0.55 8.47 8.15 1vaiA1 GLN 117 HA -0.08 0.14 0.47 -0.75 4.36 4.13 1vaiA1 GLN 117 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1vaiA1 GLN 117 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1vaiA1 GLN 117 HG2 -0.03 -0.05 0.14 -0.04 2.40 2.42 1vaiA1 GLN 117 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.31 1vaiA1 GLN 117 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1vaiA1 GLN 117 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 1vaiA1 ARG 118 H -0.03 0.02 -0.18 -0.55 8.46 7.71 1vaiA1 ARG 118 HA 0.00 0.20 0.79 -0.75 4.34 4.59 1vaiA1 ARG 118 HB2 0.01 -0.06 0.06 -0.04 1.90 1.87 1vaiA1 ARG 118 HB3 0.03 0.05 -0.08 -0.04 1.80 1.76 1vaiA1 ARG 118 HG2 0.02 0.01 0.05 -0.04 1.67 1.72 1vaiA1 ARG 118 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1vaiA1 ARG 118 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1vaiA1 ARG 118 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1vaiA1 ASP 119 H -0.03 0.17 -0.10 -0.55 8.40 7.89 1vaiA1 ASP 119 HA 0.05 0.14 0.59 -0.75 4.63 4.66 1vaiA1 ASP 119 HB2 0.07 0.09 -0.23 -0.04 2.71 2.60 1vaiA1 ASP 119 HB3 0.08 0.06 -0.08 -0.04 2.70 2.72 1vaiA1 PHE 120 H 0.19 0.16 0.14 -0.55 8.34 8.28 1vaiA1 PHE 120 HA 0.02 0.09 0.46 -0.75 4.62 4.44 1vaiA1 PHE 120 HB2 0.03 -0.02 0.16 -0.04 3.15 3.28 1vaiA1 PHE 120 HB3 0.02 0.10 0.05 -0.04 3.06 3.19 1vaiA1 PHE 120 HD2 0.09 0.05 -0.06 -0.04 7.28 7.32 1vaiA1 PHE 120 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 1vaiA1 PHE 120 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 1vaiA1 GLY 121 H 0.09 -0.03 -0.30 -0.55 8.43 7.64 1vaiA1 GLY 121 HA2 0.16 0.09 0.07 -0.51 4.01 3.83 1vaiA1 GLY 121 HA3 0.13 0.10 0.21 -0.51 4.01 3.94 1vaiA1 TYR 122 H 0.36 0.63 0.27 -0.55 8.29 9.00 1vaiA1 TYR 122 HA 0.21 0.13 0.90 -0.75 4.56 5.04 1vaiA1 TYR 122 HB2 0.30 -0.02 0.06 -0.04 3.06 3.36 1vaiA1 TYR 122 HB3 0.36 0.09 -0.05 -0.04 2.98 3.34 1vaiA1 TYR 122 HD2 0.27 0.19 0.02 -0.04 7.15 7.59 1vaiA1 TYR 122 HE2 0.14 -0.02 -0.07 -0.04 6.85 6.87 1vaiA1 ALA 123 H 0.19 0.20 0.16 -0.55 8.40 8.41 1vaiA1 ALA 123 HA 0.12 0.08 0.49 -0.75 4.34 4.28 1vaiA1 ALA 123 HB3 0.12 -0.02 0.07 -0.04 1.41 1.54 1vaiA1 VAL 124 H 0.07 0.21 0.23 -0.55 8.24 8.19 1vaiA1 VAL 124 HA -0.05 0.17 0.74 -0.75 4.13 4.25 1vaiA1 VAL 124 HB -0.01 -0.03 0.00 -0.04 2.12 2.05 1vaiA1 VAL 124 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.80 1vaiA1 VAL 124 HG23 -0.03 0.05 -0.35 -0.04 0.95 0.58 1vaiA1 PHE 125 H -0.35 0.56 0.36 -0.55 8.34 8.36 1vaiA1 PHE 125 HA -0.07 0.18 0.83 -0.75 4.62 4.81 1vaiA1 PHE 125 HB2 -0.08 -0.06 0.09 -0.04 3.15 3.07 1vaiA1 PHE 125 HB3 -0.06 0.01 -0.25 -0.04 3.06 2.73 1vaiA1 PHE 125 HD2 -0.17 -0.00 -0.15 -0.04 7.28 6.92 1vaiA1 PHE 125 HE2 -0.72 -0.01 -0.37 -0.04 7.38 6.24 1vaiA1 PHE 125 HZ -0.71 0.03 -0.20 -0.04 7.32 6.39 1vaiA1 GLY 126 H -0.37 0.32 0.34 -0.55 8.43 8.18 1vaiA1 GLY 126 HA2 -0.19 0.10 0.62 -0.51 4.01 4.03 1vaiA1 GLY 126 HA3 -0.42 0.04 0.46 -0.51 4.01 3.58 1vaiA1 LYS 127 H -0.22 0.58 0.45 -0.55 8.42 8.67 1vaiA1 LYS 127 HA -0.18 0.09 0.99 -0.75 4.32 4.47 1vaiA1 LYS 127 HB2 -0.10 0.08 0.07 -0.04 1.87 1.89 1vaiA1 LYS 127 HB3 -0.11 -0.01 -0.10 -0.04 1.79 1.53 1vaiA1 LYS 127 HG2 -0.13 0.14 0.18 -0.04 1.46 1.61 1vaiA1 LYS 127 HG3 -0.09 -0.02 -0.25 -0.04 1.46 1.05 1vaiA1 LYS 127 HD2 -0.06 -0.03 -0.10 -0.04 1.69 1.46 1vaiA1 LYS 127 HD3 -0.06 0.08 -0.26 -0.04 1.68 1.40 1vaiA1 LYS 127 HE2 -0.04 0.01 -0.10 -0.04 2.99 2.81 1vaiA1 LYS 127 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 1vaiA1 VAL 128 H -0.11 0.90 0.40 -0.55 8.24 8.88 1vaiA1 VAL 128 HA -0.11 0.15 0.80 -0.75 4.13 4.23 1vaiA1 VAL 128 HB -0.06 0.00 0.20 -0.04 2.12 2.22 1vaiA1 VAL 128 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.61 1vaiA1 VAL 128 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1vaiA1 VAL 129 H -0.08 0.57 0.37 -0.55 8.24 8.54 1vaiA1 VAL 129 HA -0.03 0.20 0.87 -0.75 4.13 4.41 1vaiA1 VAL 129 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 1vaiA1 VAL 129 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 1vaiA1 VAL 129 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.66 1vaiA1 LYS 130 H -0.03 0.36 0.21 -0.55 8.42 8.40 1vaiA1 LYS 130 HA -0.00 0.08 0.67 -0.75 4.32 4.32 1vaiA1 LYS 130 HB2 0.02 0.02 -0.24 -0.04 1.87 1.63 1vaiA1 LYS 130 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1vaiA1 LYS 130 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1vaiA1 LYS 130 HG3 0.01 -0.09 0.13 -0.04 1.46 1.47 1vaiA1 LYS 130 HD2 0.02 0.08 -0.03 -0.04 1.69 1.72 1vaiA1 LYS 130 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1vaiA1 LYS 130 HE2 0.01 -0.09 0.11 -0.04 2.99 2.97 1vaiA1 LYS 130 HE3 0.00 -0.01 0.29 -0.04 2.99 3.23 1vaiA1 GLY 131 H -0.01 0.13 0.21 -0.55 8.43 8.21 1vaiA1 GLY 131 HA2 -0.01 0.03 0.43 -0.51 4.01 3.96 1vaiA1 GLY 131 HA3 -0.00 0.37 0.98 -0.51 4.01 4.85 1vaiA1 MET 132 H -0.02 0.15 0.04 -0.55 8.47 8.10 1vaiA1 MET 132 HA -0.03 0.13 0.42 -0.75 4.52 4.29 1vaiA1 MET 132 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 1vaiA1 MET 132 HB3 -0.02 0.06 -0.06 -0.04 2.03 1.96 1vaiA1 MET 132 HG2 -0.03 0.07 -0.02 -0.04 2.63 2.61 1vaiA1 MET 132 HG3 -0.02 0.07 -0.02 -0.04 2.56 2.55 1vaiA1 MET 132 HE3 -0.02 0.02 0.00 -0.04 2.10 2.06 1vaiA1 ASP 133 H -0.02 0.06 -0.14 -0.55 8.40 7.75 1vaiA1 ASP 133 HA -0.02 0.13 0.43 -0.75 4.63 4.41 1vaiA1 ASP 133 HB2 -0.01 0.08 0.04 -0.04 2.71 2.78 1vaiA1 ASP 133 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1vaiA1 VAL 134 H -0.02 0.08 -0.44 -0.55 8.24 7.31 1vaiA1 VAL 134 HA -0.03 0.13 0.41 -0.75 4.13 3.89 1vaiA1 VAL 134 HB -0.02 0.25 0.06 -0.04 2.12 2.36 1vaiA1 VAL 134 HG13 -0.03 0.03 -0.45 -0.04 0.97 0.48 1vaiA1 VAL 134 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1vaiA1 ALA 135 H -0.05 0.37 -0.14 -0.55 8.40 8.02 1vaiA1 ALA 135 HA -0.17 0.03 0.32 -0.75 4.34 3.77 1vaiA1 ALA 135 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1vaiA1 ASP 136 H -0.05 0.45 -0.28 -0.55 8.40 7.98 1vaiA1 ASP 136 HA -0.04 0.00 0.39 -0.75 4.63 4.23 1vaiA1 ASP 136 HB2 -0.03 0.06 0.17 -0.04 2.71 2.87 1vaiA1 ASP 136 HB3 -0.02 -0.01 -0.03 -0.04 2.70 2.61 1vaiA1 LYS 137 H -0.04 0.45 -0.25 -0.55 8.42 8.02 1vaiA1 LYS 137 HA -0.03 -0.00 0.34 -0.75 4.32 3.87 1vaiA1 LYS 137 HB2 -0.03 0.11 0.24 -0.04 1.87 2.15 1vaiA1 LYS 137 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 1vaiA1 LYS 137 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1vaiA1 LYS 137 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1vaiA1 LYS 137 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1vaiA1 LYS 137 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 1vaiA1 LYS 137 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1vaiA1 LYS 137 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1vaiA1 ILE 138 H -0.10 0.60 -0.11 -0.55 8.25 8.10 1vaiA1 ILE 138 HA -0.07 0.01 0.35 -0.75 4.18 3.71 1vaiA1 ILE 138 HB -0.27 0.07 0.09 -0.04 1.89 1.74 1vaiA1 ILE 138 HG12 -0.11 -0.06 -0.00 -0.04 1.49 1.28 1vaiA1 ILE 138 HG13 -0.12 0.13 0.02 -0.04 1.21 1.20 1vaiA1 ILE 138 HG23 -0.33 -0.01 -0.11 -0.04 0.93 0.43 1vaiA1 ILE 138 HD13 -0.36 -0.04 -0.16 -0.04 0.88 0.28 1vaiA1 SER 139 H -0.09 0.43 -0.38 -0.55 8.46 7.88 1vaiA1 SER 139 HA -0.07 -0.02 0.23 -0.75 4.49 3.88 1vaiA1 SER 139 HB2 -0.03 -0.10 -0.15 -0.04 3.95 3.62 1vaiA1 SER 139 HB3 -0.07 0.06 0.03 -0.04 3.93 3.91 1vaiA1 GLN 140 H -0.03 0.46 -0.47 -0.55 8.47 7.88 1vaiA1 GLN 140 HA -0.01 0.19 0.94 -0.75 4.36 4.72 1vaiA1 GLN 140 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.14 1vaiA1 GLN 140 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.93 1vaiA1 GLN 140 HG2 -0.02 0.26 0.11 -0.04 2.40 2.71 1vaiA1 GLN 140 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1vaiA1 GLN 140 HE21 -0.01 -0.09 -0.08 -0.04 6.97 6.75 1vaiA1 GLN 140 HE22 -0.02 -0.01 -0.16 -0.04 7.69 7.46 1vaiA1 VAL 141 H -0.02 0.38 -0.16 -0.55 8.24 7.89 1vaiA1 VAL 141 HA -0.01 0.01 0.50 -0.75 4.13 3.88 1vaiA1 VAL 141 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 1vaiA1 VAL 141 HG13 -0.02 0.00 0.06 -0.04 0.97 0.97 1vaiA1 VAL 141 HG23 -0.00 0.08 -0.01 -0.04 0.95 0.98 1vaiA1 PRO 142 HA 0.00 0.04 0.47 -0.51 4.44 4.44 1vaiA1 PRO 142 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.21 1vaiA1 PRO 142 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 1vaiA1 PRO 142 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1vaiA1 PRO 142 HG3 -0.01 0.06 0.13 -0.04 2.03 2.16 1vaiA1 PRO 142 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 1vaiA1 PRO 142 HD3 -0.01 0.16 0.27 -0.04 3.65 4.04 1vaiA1 THR 143 H 0.03 0.13 0.20 -0.55 8.28 8.09 1vaiA1 THR 143 HA 0.10 0.13 0.88 -0.75 4.39 4.75 1vaiA1 THR 143 HB 0.07 -0.13 -0.27 -0.04 4.32 3.96 1vaiA1 THR 143 HG23 0.03 0.11 -0.41 -0.04 1.22 0.90 1vaiA1 HIS 144 H 0.25 0.65 0.25 -0.55 8.41 9.02 1vaiA1 HIS 144 HA 0.00 0.02 0.46 -0.75 4.63 4.36 1vaiA1 HIS 144 HB2 0.01 -0.08 0.18 -0.04 3.26 3.33 1vaiA1 HIS 144 HB3 0.00 0.11 -0.10 -0.04 3.20 3.17 1vaiA1 HIS 144 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 1vaiA1 HIS 144 HE1 0.00 0.16 -0.23 -0.04 7.75 7.65 1vaiA1 ASP 145 H -0.01 0.12 0.18 -0.55 8.40 8.14 1vaiA1 ASP 145 HA -0.10 0.20 0.88 -0.75 4.63 4.85 1vaiA1 ASP 145 HB2 -0.04 -0.06 0.13 -0.04 2.71 2.70 1vaiA1 ASP 145 HB3 -0.05 0.17 -0.03 -0.04 2.70 2.75 1vaiA1 VAL 146 H -0.08 0.61 0.18 -0.55 8.24 8.40 1vaiA1 VAL 146 HA -0.11 0.09 0.84 -0.75 4.13 4.19 1vaiA1 VAL 146 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 1vaiA1 VAL 146 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1vaiA1 VAL 146 HG23 -0.34 0.02 -0.27 -0.04 0.95 0.32 1vaiA1 GLY 147 H -0.02 0.11 0.09 -0.55 8.43 8.06 1vaiA1 GLY 147 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1vaiA1 GLY 147 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 1vaiA1 PRO 148 HA -0.16 0.10 0.50 -0.51 4.44 4.36 1vaiA1 PRO 148 HB2 -0.34 0.00 0.11 -0.04 2.28 2.01 1vaiA1 PRO 148 HB3 -0.19 -0.01 0.09 -0.04 2.02 1.86 1vaiA1 PRO 148 HG2 -1.16 0.05 -0.01 -0.04 2.03 0.87 1vaiA1 PRO 148 HG3 -0.28 0.01 0.07 -0.04 2.03 1.79 1vaiA1 PRO 148 HD2 -0.22 0.19 0.25 -0.04 3.68 3.86 1vaiA1 PRO 148 HD3 -0.11 0.05 0.22 -0.04 3.65 3.78 1vaiA1 TYR 149 H -0.12 0.50 -0.32 -0.55 8.29 7.79 1vaiA1 TYR 149 HA -0.04 0.09 0.84 -0.75 4.56 4.69 1vaiA1 TYR 149 HB2 -0.14 0.10 0.13 -0.04 3.06 3.11 1vaiA1 TYR 149 HB3 -0.10 0.08 0.01 -0.04 2.98 2.93 1vaiA1 TYR 149 HD2 -0.09 0.10 0.01 -0.04 7.15 7.12 1vaiA1 TYR 149 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1vaiA1 GLN 150 H 0.07 0.17 0.17 -0.55 8.47 8.34 1vaiA1 GLN 150 HA -0.01 0.12 0.88 -0.75 4.36 4.60 1vaiA1 GLN 150 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1vaiA1 GLN 150 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 1vaiA1 GLN 150 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 1vaiA1 GLN 150 HG3 -0.02 0.07 -0.24 -0.04 2.39 2.16 1vaiA1 GLN 150 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 1vaiA1 GLN 150 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1vaiA1 ASN 151 H 0.01 0.08 0.02 -0.55 8.53 8.09 1vaiA1 ASN 151 HA 0.02 -0.00 0.29 -0.75 4.76 4.32 1vaiA1 ASN 151 HB2 -0.01 0.15 -0.02 -0.04 2.88 2.95 1vaiA1 ASN 151 HB3 -0.01 0.27 0.26 -0.04 2.79 3.27 1vaiA1 ASN 151 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.88 1vaiA1 ASN 151 HD22 0.01 0.04 -0.33 -0.04 7.74 7.42 1vaiA1 VAL 152 H -0.00 0.36 -0.04 -0.55 8.24 8.01 1vaiA1 VAL 152 HA -0.00 0.38 0.69 -0.75 4.13 4.44 1vaiA1 VAL 152 HB -0.12 0.02 0.03 -0.04 2.12 2.01 1vaiA1 VAL 152 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.84 1vaiA1 VAL 152 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1vaiA1 PRO 153 HA 0.06 0.22 0.43 -0.51 4.44 4.63 1vaiA1 PRO 153 HB2 0.06 -0.12 -0.17 -0.04 2.28 2.01 1vaiA1 PRO 153 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 1vaiA1 PRO 153 HG2 0.07 0.06 0.15 -0.04 2.03 2.27 1vaiA1 PRO 153 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1vaiA1 PRO 153 HD2 0.04 0.01 0.22 -0.04 3.68 3.90 1vaiA1 PRO 153 HD3 0.01 0.22 0.11 -0.04 3.65 3.96 1vaiA1 SER 154 H 0.02 0.59 0.22 -0.55 8.46 8.74 1vaiA1 SER 154 HA -0.27 0.05 0.33 -0.75 4.49 3.84 1vaiA1 SER 154 HB2 -0.09 -0.03 -0.02 -0.04 3.95 3.76 1vaiA1 SER 154 HB3 -0.26 -0.05 -0.04 -0.04 3.93 3.53 1vaiA1 LYS 155 H -0.01 0.15 -0.19 -0.55 8.42 7.82 1vaiA1 LYS 155 HA 0.00 0.16 0.73 -0.75 4.32 4.45 1vaiA1 LYS 155 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1vaiA1 LYS 155 HB3 0.01 0.02 -0.00 -0.04 1.79 1.77 1vaiA1 LYS 155 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1vaiA1 LYS 155 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.43 1vaiA1 LYS 155 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1vaiA1 LYS 155 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1vaiA1 LYS 155 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1vaiA1 LYS 155 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1vaiA1 PRO 156 HA 0.06 0.06 0.30 -0.51 4.44 4.34 1vaiA1 PRO 156 HB2 0.04 -0.08 -0.02 -0.04 2.28 2.17 1vaiA1 PRO 156 HB3 0.04 -0.01 -0.04 -0.04 2.02 1.97 1vaiA1 PRO 156 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 1vaiA1 PRO 156 HG3 0.05 0.17 0.02 -0.04 2.03 2.23 1vaiA1 PRO 156 HD2 0.02 0.00 0.14 -0.04 3.68 3.81 1vaiA1 PRO 156 HD3 0.03 0.42 0.04 -0.04 3.65 4.10 1vaiA1 VAL 157 H 0.09 0.23 0.13 -0.55 8.24 8.14 1vaiA1 VAL 157 HA 0.08 0.09 0.74 -0.75 4.13 4.29 1vaiA1 VAL 157 HB 0.20 -0.04 0.26 -0.04 2.12 2.50 1vaiA1 VAL 157 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.97 1vaiA1 VAL 157 HG23 0.04 0.05 0.05 -0.04 0.95 1.04 1vaiA1 VAL 158 H 0.08 0.19 0.08 -0.55 8.24 8.04 1vaiA1 VAL 158 HA 0.06 0.25 0.75 -0.75 4.13 4.44 1vaiA1 VAL 158 HB 0.05 -0.07 0.03 -0.04 2.12 2.08 1vaiA1 VAL 158 HG13 0.03 0.03 -0.28 -0.04 0.97 0.71 1vaiA1 VAL 158 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 1vaiA1 ILE 159 H 0.03 0.84 0.25 -0.55 8.25 8.83 1vaiA1 ILE 159 HA 0.11 0.06 0.69 -0.75 4.18 4.28 1vaiA1 ILE 159 HB 0.02 0.16 0.18 -0.04 1.89 2.21 1vaiA1 ILE 159 HG12 0.09 -0.03 -0.16 -0.04 1.49 1.34 1vaiA1 ILE 159 HG13 -0.10 -0.00 -0.19 -0.04 1.21 0.87 1vaiA1 ILE 159 HG23 0.08 -0.04 -0.26 -0.04 0.93 0.66 1vaiA1 ILE 159 HD13 -0.29 -0.02 -0.16 -0.04 0.88 0.36 1vaiA1 LEU 160 H 0.06 0.42 0.25 -0.55 8.37 8.56 1vaiA1 LEU 160 HA 0.03 0.02 0.53 -0.75 4.35 4.17 1vaiA1 LEU 160 HB2 0.04 0.06 0.02 -0.04 1.64 1.72 1vaiA1 LEU 160 HB3 0.03 -0.01 0.02 -0.04 1.64 1.64 1vaiA1 LEU 160 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1vaiA1 LEU 160 HD13 0.03 0.00 -0.15 -0.04 0.93 0.78 1vaiA1 LEU 160 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1vaiA1 SER 161 H 0.06 0.38 0.08 -0.55 8.46 8.43 1vaiA1 SER 161 HA 0.05 0.11 0.42 -0.75 4.49 4.32 1vaiA1 SER 161 HB2 0.04 0.05 0.10 -0.04 3.95 4.10 1vaiA1 SER 161 HB3 0.04 0.04 -0.34 -0.04 3.93 3.62 1vaiA1 ALA 162 H 0.07 0.35 0.13 -0.55 8.40 8.40 1vaiA1 ALA 162 HA 0.07 0.31 0.92 -0.75 4.34 4.89 1vaiA1 ALA 162 HB3 0.11 -0.01 -0.05 -0.04 1.41 1.43 1vaiA1 THR 163 H 0.06 0.50 0.26 -0.55 8.28 8.56 1vaiA1 THR 163 HA 0.05 0.19 0.79 -0.75 4.39 4.67 1vaiA1 THR 163 HB 0.04 0.08 0.06 -0.04 4.32 4.45 1vaiA1 THR 163 HG23 0.04 0.03 -0.33 -0.04 1.22 0.92 1vaiA1 VAL 164 H 0.05 0.19 0.13 -0.55 8.24 8.06 1vaiA1 VAL 164 HA 0.08 0.14 0.79 -0.75 4.13 4.39 1vaiA1 VAL 164 HB 0.04 -0.01 0.18 -0.04 2.12 2.29 1vaiA1 VAL 164 HG13 0.06 0.03 -0.04 -0.04 0.97 0.98 1vaiA1 VAL 164 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 1vaiA1 LEU 165 H 0.09 0.52 0.33 -0.55 8.37 8.76 1vaiA1 LEU 165 HA 0.04 0.10 0.51 -0.75 4.35 4.25 1vaiA1 LEU 165 HB2 0.09 -0.04 0.05 -0.04 1.64 1.70 1vaiA1 LEU 165 HB3 0.04 0.08 0.03 -0.04 1.64 1.75 1vaiA1 LEU 165 HG 0.08 -0.00 -0.06 -0.04 1.64 1.62 1vaiA1 LEU 165 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.85 1vaiA1 LEU 165 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1vaiA1 PRO 166 HA 0.01 0.16 0.33 -0.51 4.44 4.43 1vaiA1 PRO 166 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1vaiA1 PRO 166 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1vaiA1 PRO 166 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1vaiA1 PRO 166 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1vaiA1 PRO 166 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 1vaiA1 PRO 166 HD3 0.02 0.16 0.16 -0.04 3.65 3.96