============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 -14.385 13.005 58.036 -99.200 -91.000 TYR 11 0.840 -27.765 5.760 61.067 -99.200 -91.000 TYR 15 0.840 -32.279 6.192 60.332 -99.200 -91.000 HIS 16 0.900 -32.844 14.125 64.374 -99.200 -91.000 TYR 22 0.840 -19.413 5.585 64.842 -99.200 -91.000 TRP 33 1.040 -9.604 0.576 73.410 -99.200 -91.000 TRP6 33 1.020 -10.207 2.809 73.936 -99.200 -91.000 PHE 54 1.000 23.817 2.795 70.757 -99.200 -91.000 TRP 69 1.040 29.366 6.806 69.654 -99.200 -91.000 TRP6 69 1.020 29.389 7.306 67.344 -99.200 -91.000 TYR 76 0.840 6.779 7.974 65.011 -99.200 -91.000 PHE 80 1.000 2.770 -0.669 68.117 -99.200 -91.000 TYR 88 0.840 23.267 13.146 67.224 -99.200 -91.000 TRP 92 1.040 29.874 17.616 65.585 -99.200 -91.000 TRP6 92 1.020 27.601 17.356 66.176 -99.200 -91.000 TYR 95 0.840 29.815 5.005 62.273 -99.200 -91.000 HIS 100 0.900 15.621 -1.321 68.499 -99.200 -91.000 TYR 101 0.840 19.885 1.505 68.691 -99.200 -91.000 PHE 104 1.000 25.260 0.473 65.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yvsA1 VAL 3 HA -0.06 -0.01 0.18 -0.75 4.13 3.50 1yvsA1 VAL 3 HB -0.07 0.04 0.03 -0.04 2.12 2.09 1yvsA1 VAL 3 HG13 -0.11 -0.11 0.07 -0.04 0.97 0.78 1yvsA1 VAL 3 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 1yvsA1 ILE 4 H -0.10 0.12 0.05 -0.55 8.25 7.77 1yvsA1 ILE 4 HA -0.03 0.11 0.85 -0.75 4.18 4.36 1yvsA1 ILE 4 HB -0.10 -0.01 0.16 -0.04 1.89 1.90 1yvsA1 ILE 4 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 1yvsA1 ILE 4 HG13 -0.06 0.04 0.01 -0.04 1.21 1.16 1yvsA1 ILE 4 HG23 0.03 0.01 -0.23 -0.04 0.93 0.71 1yvsA1 ILE 4 HD13 0.02 0.03 -0.12 -0.04 0.88 0.78 1yvsA1 ASN 5 H -0.03 0.11 0.12 -0.55 8.53 8.18 1yvsA1 ASN 5 HA 0.05 0.19 0.69 -0.75 4.76 4.93 1yvsA1 ASN 5 HB2 -0.10 0.00 0.12 -0.04 2.88 2.87 1yvsA1 ASN 5 HB3 -0.15 0.10 -0.33 -0.04 2.79 2.37 1yvsA1 ASN 5 HD21 -0.08 -0.01 -0.05 -0.04 7.03 6.85 1yvsA1 ASN 5 HD22 -0.11 0.02 -0.03 -0.04 7.74 7.57 1yvsA1 THR 6 H -0.01 0.00 0.13 -0.55 8.28 7.86 1yvsA1 THR 6 HA -0.10 0.29 0.82 -0.75 4.39 4.65 1yvsA1 THR 6 HB 0.04 -0.04 0.15 -0.04 4.32 4.44 1yvsA1 THR 6 HG23 -0.00 0.05 0.02 -0.04 1.22 1.25 1yvsA1 PHE 7 H 0.06 0.22 0.18 -0.55 8.34 8.23 1yvsA1 PHE 7 HA 0.02 0.15 0.38 -0.75 4.62 4.42 1yvsA1 PHE 7 HB2 0.01 -0.04 0.20 -0.04 3.15 3.28 1yvsA1 PHE 7 HB3 0.01 0.07 0.02 -0.04 3.06 3.12 1yvsA1 PHE 7 HD2 0.01 -0.02 0.07 -0.04 7.28 7.30 1yvsA1 PHE 7 HE2 0.01 0.03 0.02 -0.04 7.38 7.39 1yvsA1 PHE 7 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1yvsA1 ASP 8 H 0.16 0.09 -0.04 -0.55 8.40 8.07 1yvsA1 ASP 8 HA 0.10 0.16 0.51 -0.75 4.63 4.64 1yvsA1 ASP 8 HB2 0.07 -0.02 0.06 -0.04 2.71 2.78 1yvsA1 ASP 8 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 1yvsA1 GLY 9 H 0.07 -0.01 -0.26 -0.55 8.43 7.68 1yvsA1 GLY 9 HA2 0.08 0.13 0.46 -0.51 4.01 4.17 1yvsA1 GLY 9 HA3 0.06 -0.02 0.29 -0.51 4.01 3.83 1yvsA1 VAL 10 H 0.06 0.58 -0.18 -0.55 8.24 8.15 1yvsA1 VAL 10 HA 0.08 0.07 0.45 -0.75 4.13 3.97 1yvsA1 VAL 10 HB 0.02 0.09 0.05 -0.04 2.12 2.24 1yvsA1 VAL 10 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.75 1yvsA1 VAL 10 HG23 0.07 -0.01 -0.14 -0.04 0.95 0.83 1yvsA1 ALA 11 H 0.09 0.46 -0.10 -0.55 8.40 8.31 1yvsA1 ALA 11 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1yvsA1 ALA 11 HB3 0.08 0.01 0.11 -0.04 1.41 1.58 1yvsA1 ASP 12 H 0.09 0.44 -0.26 -0.55 8.40 8.13 1yvsA1 ASP 12 HA 0.04 0.05 0.46 -0.75 4.63 4.43 1yvsA1 ASP 12 HB2 0.09 0.07 0.11 -0.04 2.71 2.94 1yvsA1 ASP 12 HB3 0.05 -0.02 0.02 -0.04 2.70 2.70 1yvsA1 TYR 13 H 0.22 0.40 -0.18 -0.55 8.29 8.18 1yvsA1 TYR 13 HA 0.18 0.01 0.50 -0.75 4.56 4.50 1yvsA1 TYR 13 HB2 0.08 0.07 0.18 -0.04 3.06 3.35 1yvsA1 TYR 13 HB3 0.06 0.09 0.18 -0.04 2.98 3.28 1yvsA1 TYR 13 HD2 0.07 0.12 -0.09 -0.04 7.15 7.21 1yvsA1 TYR 13 HE2 -0.14 0.07 -0.18 -0.04 6.85 6.56 1yvsA1 LEU 14 H 0.19 0.59 -0.11 -0.55 8.37 8.49 1yvsA1 LEU 14 HA 0.19 0.02 0.36 -0.75 4.35 4.17 1yvsA1 LEU 14 HB2 0.09 0.12 0.12 -0.04 1.64 1.94 1yvsA1 LEU 14 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.60 1yvsA1 LEU 14 HG 0.08 0.08 -0.03 -0.04 1.64 1.72 1yvsA1 LEU 14 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.77 1yvsA1 LEU 14 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 1yvsA1 GLN 15 H 0.06 0.38 -0.25 -0.55 8.47 8.11 1yvsA1 GLN 15 HA 0.10 0.05 0.45 -0.75 4.36 4.20 1yvsA1 GLN 15 HB2 0.01 0.08 0.19 -0.04 2.15 2.40 1yvsA1 GLN 15 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.92 1yvsA1 GLN 15 HG2 0.05 -0.01 0.05 -0.04 2.40 2.45 1yvsA1 GLN 15 HG3 0.05 0.00 0.03 -0.04 2.39 2.43 1yvsA1 GLN 15 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.90 1yvsA1 GLN 15 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 1yvsA1 THR 16 H -0.12 0.33 -0.21 -0.55 8.28 7.73 1yvsA1 THR 16 HA -0.34 0.09 0.67 -0.75 4.39 4.05 1yvsA1 THR 16 HB -0.40 0.02 0.19 -0.04 4.32 4.09 1yvsA1 THR 16 HG23 -0.82 -0.02 -0.07 -0.04 1.22 0.26 1yvsA1 TYR 17 H -0.20 0.68 0.13 -0.55 8.29 8.35 1yvsA1 TYR 17 HA -0.24 0.21 0.92 -0.75 4.56 4.69 1yvsA1 TYR 17 HB2 -0.47 0.11 0.06 -0.04 3.06 2.73 1yvsA1 TYR 17 HB3 -0.14 -0.04 0.06 -0.04 2.98 2.82 1yvsA1 TYR 17 HD2 -0.71 0.05 0.05 -0.04 7.15 6.51 1yvsA1 TYR 17 HE2 -0.22 -0.03 -0.01 -0.04 6.85 6.55 1yvsA1 HIS 18 H -0.03 0.35 -0.10 -0.55 8.41 8.09 1yvsA1 HIS 18 HA 0.03 0.16 0.39 -0.75 4.63 4.45 1yvsA1 HIS 18 HB2 0.02 0.15 -0.08 -0.04 3.26 3.31 1yvsA1 HIS 18 HB3 0.02 -0.10 0.21 -0.04 3.20 3.29 1yvsA1 HIS 18 HD2 -0.01 0.18 0.08 -0.04 6.97 7.18 1yvsA1 HIS 18 HE1 -0.03 -0.07 -0.01 -0.04 7.75 7.60 1yvsA1 LYS 19 H 0.21 0.27 -0.15 -0.55 8.42 8.19 1yvsA1 LYS 19 HA 0.10 -0.01 0.30 -0.75 4.32 3.95 1yvsA1 LYS 19 HB2 0.09 -0.10 0.15 -0.04 1.87 1.97 1yvsA1 LYS 19 HB3 0.12 0.22 -0.05 -0.04 1.79 2.03 1yvsA1 LYS 19 HG2 0.19 -0.00 -0.23 -0.04 1.46 1.38 1yvsA1 LYS 19 HG3 0.19 0.17 -0.24 -0.04 1.46 1.53 1yvsA1 LYS 19 HD2 0.09 0.04 -0.06 -0.04 1.69 1.73 1yvsA1 LYS 19 HD3 0.08 -0.06 -0.06 -0.04 1.68 1.61 1yvsA1 LYS 19 HE2 0.06 0.02 -0.00 -0.04 2.99 3.03 1yvsA1 LYS 19 HE3 0.06 -0.02 0.01 -0.04 2.99 2.99 1yvsA1 LEU 20 H 0.03 0.08 0.08 -0.55 8.37 8.02 1yvsA1 LEU 20 HA -0.02 0.08 0.59 -0.75 4.35 4.24 1yvsA1 LEU 20 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 1yvsA1 LEU 20 HB3 -0.22 0.07 0.08 -0.04 1.64 1.53 1yvsA1 LEU 20 HG -0.12 -0.04 -0.00 -0.04 1.64 1.44 1yvsA1 LEU 20 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1yvsA1 LEU 20 HD23 -0.50 0.01 -0.01 -0.04 0.89 0.35 1yvsA1 PRO 21 HA -0.71 0.11 0.45 -0.51 4.44 3.79 1yvsA1 PRO 21 HB2 -0.10 -0.05 0.06 -0.04 2.28 2.16 1yvsA1 PRO 21 HB3 -0.49 -0.00 0.16 -0.04 2.02 1.65 1yvsA1 PRO 21 HG2 -0.14 0.08 0.09 -0.04 2.03 2.02 1yvsA1 PRO 21 HG3 -1.04 0.07 0.10 -0.04 2.03 1.11 1yvsA1 PRO 21 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 1yvsA1 PRO 21 HD3 -0.15 0.15 0.24 -0.04 3.65 3.85 1yvsA1 ASP 22 H -0.16 0.13 0.16 -0.55 8.40 7.97 1yvsA1 ASP 22 HA -0.03 0.17 0.36 -0.75 4.63 4.37 1yvsA1 ASP 22 HB2 -0.07 -0.03 0.08 -0.04 2.71 2.64 1yvsA1 ASP 22 HB3 -0.05 0.04 0.12 -0.04 2.70 2.77 1yvsA1 ASN 23 H -0.11 -0.01 -0.50 -0.55 8.53 7.37 1yvsA1 ASN 23 HA -0.14 0.18 0.67 -0.75 4.76 4.72 1yvsA1 ASN 23 HB2 -0.26 0.03 0.10 -0.04 2.88 2.71 1yvsA1 ASN 23 HB3 -0.16 -0.01 0.02 -0.04 2.79 2.60 1yvsA1 ASN 23 HD21 -0.37 0.25 -0.15 -0.04 7.03 6.72 1yvsA1 ASN 23 HD22 -0.44 -0.02 -0.13 -0.04 7.74 7.11 1yvsA1 TYR 24 H 0.04 0.36 -0.30 -0.55 8.29 7.84 1yvsA1 TYR 24 HA -0.10 0.15 0.87 -0.75 4.56 4.72 1yvsA1 TYR 24 HB2 -0.08 0.14 0.02 -0.04 3.06 3.10 1yvsA1 TYR 24 HB3 -0.07 -0.05 -0.12 -0.04 2.98 2.71 1yvsA1 TYR 24 HD2 -0.11 0.02 -0.01 -0.04 7.15 7.00 1yvsA1 TYR 24 HE2 -0.11 0.05 0.03 -0.04 6.85 6.78 1yvsA1 ILE 25 H -0.00 0.28 0.17 -0.55 8.25 8.14 1yvsA1 ILE 25 HA 0.01 0.15 0.75 -0.75 4.18 4.33 1yvsA1 ILE 25 HB -0.03 -0.09 -0.00 -0.04 1.89 1.73 1yvsA1 ILE 25 HG12 -0.13 0.03 -0.02 -0.04 1.49 1.33 1yvsA1 ILE 25 HG13 -0.13 -0.00 -0.09 -0.04 1.21 0.95 1yvsA1 ILE 25 HG23 -0.04 0.03 -0.23 -0.04 0.93 0.64 1yvsA1 ILE 25 HD13 -0.11 0.00 -0.13 -0.04 0.88 0.60 1yvsA1 THR 26 H 0.01 0.12 0.12 -0.55 8.28 7.98 1yvsA1 THR 26 HA 0.01 0.18 0.52 -0.75 4.39 4.35 1yvsA1 THR 26 HB 0.03 -0.04 0.19 -0.04 4.32 4.45 1yvsA1 THR 26 HG23 0.02 0.05 0.06 -0.04 1.22 1.30 1yvsA1 LYS 27 H 0.04 0.19 0.18 -0.55 8.42 8.28 1yvsA1 LYS 27 HA 0.09 0.14 0.45 -0.75 4.32 4.24 1yvsA1 LYS 27 HB2 0.10 -0.01 0.20 -0.04 1.87 2.11 1yvsA1 LYS 27 HB3 0.18 0.06 0.02 -0.04 1.79 2.01 1yvsA1 LYS 27 HG2 0.48 0.01 0.07 -0.04 1.46 1.98 1yvsA1 LYS 27 HG3 0.12 0.02 0.06 -0.04 1.46 1.62 1yvsA1 LYS 27 HD2 0.15 0.01 0.03 -0.04 1.69 1.84 1yvsA1 LYS 27 HD3 0.22 0.03 0.03 -0.04 1.68 1.91 1yvsA1 LYS 27 HE2 0.08 0.02 0.04 -0.04 2.99 3.08 1yvsA1 LYS 27 HE3 0.08 -0.05 0.07 -0.04 2.99 3.04 1yvsA1 SER 28 H 0.06 0.07 -0.10 -0.55 8.46 7.95 1yvsA1 SER 28 HA 0.08 0.12 0.33 -0.75 4.49 4.27 1yvsA1 SER 28 HB2 0.04 -0.07 0.07 -0.04 3.95 3.95 1yvsA1 SER 28 HB3 0.04 0.09 -0.05 -0.04 3.93 3.97 1yvsA1 GLU 29 H 0.04 0.01 -0.25 -0.55 8.60 7.86 1yvsA1 GLU 29 HA 0.03 0.09 0.42 -0.75 4.29 4.08 1yvsA1 GLU 29 HB2 0.00 0.06 0.05 -0.04 2.09 2.15 1yvsA1 GLU 29 HB3 0.01 0.09 -0.03 -0.04 1.99 2.01 1yvsA1 GLU 29 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 1yvsA1 GLU 29 HG3 0.02 -0.11 0.06 -0.04 2.34 2.27 1yvsA1 ALA 30 H 0.04 0.44 -0.28 -0.55 8.40 8.05 1yvsA1 ALA 30 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1yvsA1 ALA 30 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 1yvsA1 GLN 31 H 0.22 0.50 -0.12 -0.55 8.47 8.53 1yvsA1 GLN 31 HA 0.22 0.26 0.51 -0.75 4.36 4.60 1yvsA1 GLN 31 HB2 0.13 0.04 0.20 -0.04 2.15 2.48 1yvsA1 GLN 31 HB3 0.08 -0.04 0.03 -0.04 2.02 2.05 1yvsA1 GLN 31 HG2 0.06 0.10 0.13 -0.04 2.40 2.65 1yvsA1 GLN 31 HG3 0.40 0.00 0.09 -0.04 2.39 2.84 1yvsA1 GLN 31 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.94 1yvsA1 GLN 31 HE22 0.09 -0.05 0.01 -0.04 7.69 7.71 1yvsA1 ALA 32 H 0.08 0.52 -0.12 -0.55 8.40 8.34 1yvsA1 ALA 32 HA 0.04 0.00 0.38 -0.75 4.34 4.02 1yvsA1 ALA 32 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1yvsA1 LEU 33 H 0.08 0.27 -0.56 -0.55 8.37 7.62 1yvsA1 LEU 33 HA 0.04 0.09 0.61 -0.75 4.35 4.33 1yvsA1 LEU 33 HB2 0.07 0.12 0.13 -0.04 1.64 1.91 1yvsA1 LEU 33 HB3 0.04 -0.07 0.12 -0.04 1.64 1.70 1yvsA1 LEU 33 HG 0.03 0.23 0.05 -0.04 1.64 1.90 1yvsA1 LEU 33 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.82 1yvsA1 LEU 33 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1yvsA1 GLY 34 H 0.10 0.45 -0.34 -0.55 8.43 8.09 1yvsA1 GLY 34 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 1yvsA1 GLY 34 HA3 0.07 0.15 0.85 -0.51 4.01 4.57 1yvsA1 TRP 35 H 0.28 0.42 0.03 -0.55 7.97 8.15 1yvsA1 TRP 35 HA 0.00 0.07 0.56 -0.75 4.62 4.50 1yvsA1 TRP 35 HB2 -0.00 0.03 -0.02 -0.04 3.23 3.19 1yvsA1 TRP 35 HB3 0.00 -0.00 -0.18 -0.04 3.23 3.00 1yvsA1 TRP 35 HD1 -0.00 0.03 -0.06 -0.04 7.22 7.15 1yvsA1 TRP 35 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.04 1yvsA1 TRP 35 HE3 0.00 0.01 -0.19 -0.04 7.59 7.37 1yvsA1 TRP 35 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.37 1yvsA1 TRP 35 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.08 1yvsA1 TRP 35 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1yvsA1 VAL 36 H -0.47 0.23 0.10 -0.55 8.24 7.56 1yvsA1 VAL 36 HA -0.56 0.14 0.86 -0.75 4.13 3.81 1yvsA1 VAL 36 HB -0.24 -0.04 0.09 -0.04 2.12 1.89 1yvsA1 VAL 36 HG13 -0.22 0.03 -0.09 -0.04 0.97 0.65 1yvsA1 VAL 36 HG23 -0.12 0.04 -0.18 -0.04 0.95 0.66 1yvsA1 ALA 37 H -1.20 0.13 0.03 -0.55 8.40 6.81 1yvsA1 ALA 37 HA -0.80 -0.03 0.39 -0.75 4.34 3.15 1yvsA1 ALA 37 HB3 -0.35 0.02 0.07 -0.04 1.41 1.11 1yvsA1 SER 38 H -0.10 0.06 0.22 -0.55 8.46 8.09 1yvsA1 SER 38 HA -0.10 0.16 0.64 -0.75 4.49 4.43 1yvsA1 SER 38 HB2 -0.04 0.12 0.15 -0.04 3.95 4.14 1yvsA1 SER 38 HB3 -0.03 -0.01 0.15 -0.04 3.93 4.00 1yvsA1 LYS 39 H -0.04 0.18 0.17 -0.55 8.42 8.17 1yvsA1 LYS 39 HA -0.02 0.21 0.76 -0.75 4.32 4.52 1yvsA1 LYS 39 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 1yvsA1 LYS 39 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1yvsA1 LYS 39 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1yvsA1 LYS 39 HG3 -0.05 0.07 -0.26 -0.04 1.46 1.18 1yvsA1 LYS 39 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.58 1yvsA1 LYS 39 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1yvsA1 LYS 39 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1yvsA1 LYS 39 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1yvsA1 GLY 40 H -0.03 0.03 -0.09 -0.55 8.43 7.80 1yvsA1 GLY 40 HA2 0.01 0.17 0.40 -0.51 4.01 4.08 1yvsA1 GLY 40 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 1yvsA1 ASN 41 H -0.02 0.15 -0.38 -0.55 8.53 7.73 1yvsA1 ASN 41 HA 0.02 0.26 0.75 -0.75 4.76 5.04 1yvsA1 ASN 41 HB2 -0.07 0.03 0.01 -0.04 2.88 2.80 1yvsA1 ASN 41 HB3 -0.01 0.06 0.12 -0.04 2.79 2.92 1yvsA1 ASN 41 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1yvsA1 ASN 41 HD22 -0.02 0.09 0.01 -0.04 7.74 7.77 1yvsA1 LEU 42 H 0.10 0.34 0.10 -0.55 8.37 8.36 1yvsA1 LEU 42 HA 0.04 0.09 0.29 -0.75 4.35 4.01 1yvsA1 LEU 42 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1yvsA1 LEU 42 HB3 0.13 0.03 0.03 -0.04 1.64 1.78 1yvsA1 LEU 42 HG 0.07 0.12 -0.19 -0.04 1.64 1.60 1yvsA1 LEU 42 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1yvsA1 LEU 42 HD23 -0.06 0.03 -0.23 -0.04 0.89 0.58 1yvsA1 ALA 43 H 0.14 -0.02 -0.28 -0.55 8.40 7.70 1yvsA1 ALA 43 HA 0.08 0.15 0.15 -0.75 4.34 3.97 1yvsA1 ALA 43 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1yvsA1 ASP 44 H 0.04 0.35 -0.36 -0.55 8.40 7.88 1yvsA1 ASP 44 HA 0.03 0.07 0.48 -0.75 4.63 4.46 1yvsA1 ASP 44 HB2 0.02 0.15 0.09 -0.04 2.71 2.93 1yvsA1 ASP 44 HB3 0.03 0.02 -0.05 -0.04 2.70 2.65 1yvsA1 VAL 45 H 0.03 0.19 -0.14 -0.55 8.24 7.78 1yvsA1 VAL 45 HA 0.02 0.18 0.84 -0.75 4.13 4.42 1yvsA1 VAL 45 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1yvsA1 VAL 45 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 1yvsA1 VAL 45 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1yvsA1 ALA 46 H 0.04 0.38 -0.13 -0.55 8.40 8.14 1yvsA1 ALA 46 HA 0.03 0.18 0.73 -0.75 4.34 4.52 1yvsA1 ALA 46 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.34 1yvsA1 PRO 47 HA 0.04 -0.04 0.49 -0.51 4.44 4.43 1yvsA1 PRO 47 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 1yvsA1 PRO 47 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 1yvsA1 PRO 47 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1yvsA1 PRO 47 HG3 0.03 0.28 0.09 -0.04 2.03 2.39 1yvsA1 PRO 47 HD2 0.03 0.08 0.07 -0.04 3.68 3.81 1yvsA1 PRO 47 HD3 0.03 0.16 -0.35 -0.04 3.65 3.45 1yvsA1 GLY 48 H 0.04 0.13 0.21 -0.55 8.43 8.26 1yvsA1 GLY 48 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1yvsA1 GLY 48 HA3 0.03 0.06 0.43 -0.51 4.01 4.02 1yvsA1 LYS 49 H 0.08 0.32 -0.37 -0.55 8.42 7.89 1yvsA1 LYS 49 HA 0.06 0.16 0.82 -0.75 4.32 4.61 1yvsA1 LYS 49 HB2 0.06 0.08 -0.06 -0.04 1.87 1.90 1yvsA1 LYS 49 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 1yvsA1 LYS 49 HG2 0.04 0.14 -0.32 -0.04 1.46 1.27 1yvsA1 LYS 49 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.31 1yvsA1 LYS 49 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.63 1yvsA1 LYS 49 HD3 0.04 0.02 -0.07 -0.04 1.68 1.62 1yvsA1 LYS 49 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.89 1yvsA1 LYS 49 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1yvsA1 SER 50 H 0.06 0.27 0.18 -0.55 8.46 8.43 1yvsA1 SER 50 HA 0.01 0.10 0.75 -0.75 4.49 4.59 1yvsA1 SER 50 HB2 0.07 0.01 -0.02 -0.04 3.95 3.97 1yvsA1 SER 50 HB3 0.05 -0.00 0.02 -0.04 3.93 3.96 1yvsA1 ILE 51 H -0.13 0.09 0.15 -0.55 8.25 7.80 1yvsA1 ILE 51 HA -0.00 0.14 0.64 -0.75 4.18 4.20 1yvsA1 ILE 51 HB -0.07 -0.06 0.16 -0.04 1.89 1.88 1yvsA1 ILE 51 HG12 -0.15 -0.04 0.03 -0.04 1.49 1.29 1yvsA1 ILE 51 HG13 -0.08 0.01 0.03 -0.04 1.21 1.13 1yvsA1 ILE 51 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1yvsA1 ILE 51 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.82 1yvsA1 GLY 52 H 0.05 0.32 0.25 -0.55 8.43 8.50 1yvsA1 GLY 52 HA2 0.10 0.02 0.59 -0.51 4.01 4.22 1yvsA1 GLY 52 HA3 0.10 0.08 0.49 -0.51 4.01 4.17 1yvsA1 GLY 53 H 0.18 0.87 0.44 -0.55 8.43 9.38 1yvsA1 GLY 53 HA2 0.25 0.01 0.35 -0.51 4.01 4.11 1yvsA1 GLY 53 HA3 0.13 0.19 0.85 -0.51 4.01 4.68 1yvsA1 ASP 54 H 0.09 0.04 0.00 -0.55 8.40 7.99 1yvsA1 ASP 54 HA 0.05 0.16 0.66 -0.75 4.63 4.74 1yvsA1 ASP 54 HB2 0.08 -0.05 0.02 -0.04 2.71 2.72 1yvsA1 ASP 54 HB3 0.06 0.07 0.05 -0.04 2.70 2.84 1yvsA1 ILE 55 H 0.03 0.10 0.18 -0.55 8.25 8.01 1yvsA1 ILE 55 HA 0.02 0.24 0.67 -0.75 4.18 4.36 1yvsA1 ILE 55 HB -0.00 -0.06 0.14 -0.04 1.89 1.93 1yvsA1 ILE 55 HG12 -0.00 -0.02 0.08 -0.04 1.49 1.50 1yvsA1 ILE 55 HG13 -0.02 -0.01 0.04 -0.04 1.21 1.18 1yvsA1 ILE 55 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1yvsA1 ILE 55 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.81 1yvsA1 PHE 56 H 0.15 0.80 0.22 -0.55 8.34 8.96 1yvsA1 PHE 56 HA -0.11 0.08 0.73 -0.75 4.62 4.57 1yvsA1 PHE 56 HB2 -0.06 0.02 -0.21 -0.04 3.15 2.87 1yvsA1 PHE 56 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.87 1yvsA1 PHE 56 HD2 -0.40 0.06 -0.12 -0.04 7.28 6.78 1yvsA1 PHE 56 HE2 -0.77 0.04 -0.07 -0.04 7.38 6.53 1yvsA1 PHE 56 HZ -0.08 0.08 -0.04 -0.04 7.32 7.24 1yvsA1 SER 57 H -0.49 0.16 0.05 -0.55 8.46 7.63 1yvsA1 SER 57 HA -0.19 0.15 0.35 -0.75 4.49 4.05 1yvsA1 SER 57 HB2 -0.37 -0.09 0.10 -0.04 3.95 3.55 1yvsA1 SER 57 HB3 -0.22 0.05 -0.01 -0.04 3.93 3.71 1yvsA1 ASN 58 H -1.47 0.04 -0.12 -0.55 8.53 6.43 1yvsA1 ASN 58 HA -0.50 -0.06 0.26 -0.75 4.76 3.71 1yvsA1 ASN 58 HB2 -0.22 0.02 -0.25 -0.04 2.88 2.38 1yvsA1 ASN 58 HB3 -0.13 0.31 0.10 -0.04 2.79 3.02 1yvsA1 ASN 58 HD21 -0.20 0.37 -0.09 -0.04 7.03 7.08 1yvsA1 ASN 58 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 1yvsA1 ARG 59 H -0.35 0.01 -0.12 -0.55 8.46 7.45 1yvsA1 ARG 59 HA -0.13 0.18 0.33 -0.75 4.34 3.97 1yvsA1 ARG 59 HB2 -0.14 -0.04 0.03 -0.04 1.90 1.71 1yvsA1 ARG 59 HB3 -0.10 0.08 0.01 -0.04 1.80 1.75 1yvsA1 ARG 59 HG2 -0.21 -0.15 -0.08 -0.04 1.67 1.19 1yvsA1 ARG 59 HG3 -0.14 0.02 -0.00 -0.04 1.67 1.51 1yvsA1 ARG 59 HD2 -0.10 0.06 -0.02 -0.04 3.22 3.12 1yvsA1 ARG 59 HD3 -0.11 0.01 -0.04 -0.04 3.22 3.04 1yvsA1 GLU 60 H -0.13 -0.07 -0.20 -0.55 8.60 7.66 1yvsA1 GLU 60 HA -0.04 0.14 0.42 -0.75 4.29 4.07 1yvsA1 GLU 60 HB2 0.02 -0.13 0.02 -0.04 2.09 1.97 1yvsA1 GLU 60 HB3 0.02 0.09 -0.01 -0.04 1.99 2.05 1yvsA1 GLU 60 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 1yvsA1 GLU 60 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 1yvsA1 GLY 61 H -0.11 -0.00 -0.36 -0.55 8.43 7.41 1yvsA1 GLY 61 HA2 -0.11 0.12 0.26 -0.51 4.01 3.77 1yvsA1 GLY 61 HA3 -0.06 0.15 0.44 -0.51 4.01 4.03 1yvsA1 LYS 62 H -0.10 -0.05 -0.14 -0.55 8.42 7.59 1yvsA1 LYS 62 HA -0.04 0.19 0.49 -0.75 4.32 4.20 1yvsA1 LYS 62 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.71 1yvsA1 LYS 62 HB3 0.15 0.01 0.04 -0.04 1.79 1.94 1yvsA1 LYS 62 HG2 0.06 0.09 -0.15 -0.04 1.46 1.41 1yvsA1 LYS 62 HG3 0.09 -0.16 -0.13 -0.04 1.46 1.22 1yvsA1 LYS 62 HD2 0.36 0.03 -0.09 -0.04 1.69 1.96 1yvsA1 LYS 62 HD3 0.15 0.01 0.02 -0.04 1.68 1.82 1yvsA1 LYS 62 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1yvsA1 LYS 62 HE3 0.12 -0.09 0.01 -0.04 2.99 2.98 1yvsA1 LEU 63 H -0.40 -0.04 -0.25 -0.55 8.37 7.13 1yvsA1 LEU 63 HA -0.76 0.18 0.68 -0.75 4.35 3.69 1yvsA1 LEU 63 HB2 -1.03 -0.06 -0.08 -0.04 1.64 0.43 1yvsA1 LEU 63 HB3 -1.81 0.10 -0.14 -0.04 1.64 -0.25 1yvsA1 LEU 63 HG -1.47 -0.10 -0.20 -0.04 1.64 -0.16 1yvsA1 LEU 63 HD13 -1.69 -0.01 -0.16 -0.04 0.93 -0.97 1yvsA1 LEU 63 HD23 -1.59 0.03 -0.16 -0.04 0.89 -0.86 1yvsA1 PRO 64 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1yvsA1 PRO 64 HB2 0.15 0.05 -0.03 -0.04 2.28 2.41 1yvsA1 PRO 64 HB3 0.09 0.04 0.07 -0.04 2.02 2.17 1yvsA1 PRO 64 HG2 0.40 -0.03 0.05 -0.04 2.03 2.41 1yvsA1 PRO 64 HG3 0.26 0.03 0.03 -0.04 2.03 2.32 1yvsA1 PRO 64 HD2 -0.73 0.01 0.13 -0.04 3.68 3.04 1yvsA1 PRO 64 HD3 -0.16 0.19 0.10 -0.04 3.65 3.74 1yvsA1 GLY 65 H 0.05 0.12 0.19 -0.55 8.43 8.25 1yvsA1 GLY 65 HA2 0.20 0.14 0.73 -0.51 4.01 4.56 1yvsA1 GLY 65 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1yvsA1 LYS 66 H 0.02 0.36 0.22 -0.55 8.42 8.47 1yvsA1 LYS 66 HA 0.00 0.08 0.47 -0.75 4.32 4.12 1yvsA1 LYS 66 HB2 0.00 0.16 -0.15 -0.04 1.87 1.85 1yvsA1 LYS 66 HB3 -0.05 -0.07 -0.16 -0.04 1.79 1.48 1yvsA1 LYS 66 HG2 -0.04 0.10 -0.04 -0.04 1.46 1.45 1yvsA1 LYS 66 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.49 1yvsA1 LYS 66 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 1yvsA1 LYS 66 HD3 -0.07 -0.05 -0.12 -0.04 1.68 1.40 1yvsA1 LYS 66 HE2 -0.04 0.12 -0.02 -0.04 2.99 3.01 1yvsA1 LYS 66 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1yvsA1 SER 67 H -0.02 0.17 0.13 -0.55 8.46 8.20 1yvsA1 SER 67 HA -0.03 0.06 0.59 -0.75 4.49 4.35 1yvsA1 SER 67 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1yvsA1 SER 67 HB3 -0.02 0.04 0.02 -0.04 3.93 3.92 1yvsA1 GLY 68 H -0.05 0.18 0.21 -0.55 8.43 8.23 1yvsA1 GLY 68 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1yvsA1 GLY 68 HA3 -0.06 0.15 0.63 -0.51 4.01 4.22 1yvsA1 ARG 69 H -0.10 0.34 -0.36 -0.55 8.46 7.79 1yvsA1 ARG 69 HA -0.25 0.06 0.77 -0.75 4.34 4.17 1yvsA1 ARG 69 HB2 -0.22 0.00 -0.09 -0.04 1.90 1.56 1yvsA1 ARG 69 HB3 -0.15 0.06 0.06 -0.04 1.80 1.73 1yvsA1 ARG 69 HG2 -0.69 0.04 -0.47 -0.04 1.67 0.51 1yvsA1 ARG 69 HG3 -0.66 -0.22 -0.00 -0.04 1.67 0.74 1yvsA1 ARG 69 HD2 -0.09 0.07 -0.09 -0.04 3.22 3.07 1yvsA1 ARG 69 HD3 -0.84 -0.01 -0.11 -0.04 3.22 2.23 1yvsA1 THR 70 H -0.32 0.10 0.27 -0.55 8.28 7.79 1yvsA1 THR 70 HA -0.11 0.24 0.93 -0.75 4.39 4.69 1yvsA1 THR 70 HB -0.09 0.04 0.09 -0.04 4.32 4.33 1yvsA1 THR 70 HG23 -0.10 0.03 -0.14 -0.04 1.22 0.98 1yvsA1 TRP 71 H 0.11 0.26 0.19 -0.55 7.97 7.99 1yvsA1 TRP 71 HA -0.19 0.23 1.03 -0.75 4.62 4.93 1yvsA1 TRP 71 HB2 0.02 0.16 0.08 -0.04 3.23 3.44 1yvsA1 TRP 71 HB3 -0.01 -0.01 -0.04 -0.04 3.23 3.13 1yvsA1 TRP 71 HD1 -0.10 0.06 -0.15 -0.04 7.22 6.99 1yvsA1 TRP 71 HE1 -0.13 0.26 -0.22 -0.04 10.20 10.07 1yvsA1 TRP 71 HE3 -0.11 0.04 -0.38 -0.04 7.59 7.10 1yvsA1 TRP 71 HZ2 -0.17 0.20 -0.08 -0.04 7.44 7.35 1yvsA1 TRP 71 HZ3 0.10 0.10 -0.38 -0.04 7.13 6.91 1yvsA1 TRP 71 HH2 0.01 -0.03 -0.16 -0.04 7.19 6.97 1yvsA1 ARG 72 H -0.20 0.65 0.38 -0.55 8.46 8.73 1yvsA1 ARG 72 HA -0.03 0.20 0.96 -0.75 4.34 4.71 1yvsA1 ARG 72 HB2 -1.18 0.01 0.01 -0.04 1.90 0.71 1yvsA1 ARG 72 HB3 -0.24 -0.02 -0.03 -0.04 1.80 1.47 1yvsA1 ARG 72 HG2 -0.08 0.01 -0.29 -0.04 1.67 1.28 1yvsA1 ARG 72 HG3 -0.21 -0.10 -0.47 -0.04 1.67 0.85 1yvsA1 ARG 72 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 1yvsA1 ARG 72 HD3 0.04 0.22 -0.07 -0.04 3.22 3.37 1yvsA1 GLU 73 H 0.05 0.49 0.24 -0.55 8.60 8.84 1yvsA1 GLU 73 HA 0.17 0.45 1.10 -0.75 4.29 5.25 1yvsA1 GLU 73 HB2 0.19 -0.03 -0.02 -0.04 2.09 2.19 1yvsA1 GLU 73 HB3 0.10 0.01 -0.08 -0.04 1.99 1.97 1yvsA1 GLU 73 HG2 0.16 -0.05 -0.22 -0.04 2.34 2.19 1yvsA1 GLU 73 HG3 0.13 0.15 -0.12 -0.04 2.34 2.46 1yvsA1 ALA 74 H 0.18 0.38 0.34 -0.55 8.40 8.75 1yvsA1 ALA 74 HA 0.13 0.04 0.80 -0.75 4.34 4.56 1yvsA1 ALA 74 HB3 0.18 0.04 0.04 -0.04 1.41 1.63 1yvsA1 ASP 75 H 0.05 0.65 0.35 -0.55 8.40 8.90 1yvsA1 ASP 75 HA 0.01 0.19 0.72 -0.75 4.63 4.80 1yvsA1 ASP 75 HB2 -0.00 0.04 0.23 -0.04 2.71 2.93 1yvsA1 ASP 75 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1yvsA1 ILE 76 H 0.02 0.51 0.25 -0.55 8.25 8.48 1yvsA1 ILE 76 HA 0.06 0.20 0.90 -0.75 4.18 4.58 1yvsA1 ILE 76 HB 0.02 -0.06 -0.11 -0.04 1.89 1.70 1yvsA1 ILE 76 HG12 0.05 0.04 -0.38 -0.04 1.49 1.16 1yvsA1 ILE 76 HG13 0.05 -0.00 -0.21 -0.04 1.21 1.00 1yvsA1 ILE 76 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 1yvsA1 ILE 76 HD13 0.06 0.05 -0.10 -0.04 0.88 0.85 1yvsA1 ASN 77 H 0.05 0.20 0.11 -0.55 8.53 8.34 1yvsA1 ASN 77 HA 0.03 0.07 0.30 -0.75 4.76 4.40 1yvsA1 ASN 77 HB2 0.03 0.13 0.02 -0.04 2.88 3.01 1yvsA1 ASN 77 HB3 0.01 0.00 0.20 -0.04 2.79 2.97 1yvsA1 ASN 77 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1yvsA1 ASN 77 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.62 1yvsA1 TYR 78 H 0.16 0.05 -0.44 -0.55 8.29 7.51 1yvsA1 TYR 78 HA 0.01 0.08 0.61 -0.75 4.56 4.51 1yvsA1 TYR 78 HB2 0.01 -0.04 -0.04 -0.04 3.06 2.94 1yvsA1 TYR 78 HB3 0.02 0.03 -0.04 -0.04 2.98 2.95 1yvsA1 TYR 78 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 1yvsA1 TYR 78 HE2 0.02 0.17 -0.41 -0.04 6.85 6.59 1yvsA1 THR 79 H -0.62 0.08 0.16 -0.55 8.28 7.35 1yvsA1 THR 79 HA -0.20 0.20 0.80 -0.75 4.39 4.44 1yvsA1 THR 79 HB -0.20 -0.01 0.17 -0.04 4.32 4.24 1yvsA1 THR 79 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.94 1yvsA1 SER 80 H -0.51 0.28 0.25 -0.55 8.46 7.93 1yvsA1 SER 80 HA -0.31 0.06 0.51 -0.75 4.49 4.00 1yvsA1 SER 80 HB2 -0.06 -0.11 0.12 -0.04 3.95 3.85 1yvsA1 SER 80 HB3 -0.12 0.17 -0.14 -0.04 3.93 3.80 1yvsA1 GLY 81 H 0.02 -0.01 0.16 -0.55 8.43 8.05 1yvsA1 GLY 81 HA2 -0.11 -0.01 0.32 -0.51 4.01 3.69 1yvsA1 GLY 81 HA3 -0.04 0.15 0.69 -0.51 4.01 4.31 1yvsA1 PHE 82 H 0.06 0.09 0.17 -0.55 8.34 8.10 1yvsA1 PHE 82 HA 0.09 0.07 0.54 -0.75 4.62 4.56 1yvsA1 PHE 82 HB2 0.05 -0.01 0.11 -0.04 3.15 3.26 1yvsA1 PHE 82 HB3 0.05 0.15 0.09 -0.04 3.06 3.31 1yvsA1 PHE 82 HD2 0.04 0.02 0.07 -0.04 7.28 7.36 1yvsA1 PHE 82 HE2 0.03 0.01 0.02 -0.04 7.38 7.39 1yvsA1 PHE 82 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 1yvsA1 ARG 83 H 0.20 0.08 0.21 -0.55 8.46 8.40 1yvsA1 ARG 83 HA 0.15 0.04 0.59 -0.75 4.34 4.37 1yvsA1 ARG 83 HB2 0.01 -0.00 0.15 -0.04 1.90 2.01 1yvsA1 ARG 83 HB3 -0.06 0.06 0.11 -0.04 1.80 1.86 1yvsA1 ARG 83 HG2 -0.37 -0.03 0.07 -0.04 1.67 1.30 1yvsA1 ARG 83 HG3 -0.09 0.01 0.11 -0.04 1.67 1.66 1yvsA1 ARG 83 HD2 -0.11 -0.01 0.04 -0.04 3.22 3.11 1yvsA1 ARG 83 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 1yvsA1 ASN 84 H 0.09 0.06 0.13 -0.55 8.53 8.26 1yvsA1 ASN 84 HA 0.01 0.21 0.72 -0.75 4.76 4.94 1yvsA1 ASN 84 HB2 -0.00 -0.17 0.24 -0.04 2.88 2.91 1yvsA1 ASN 84 HB3 0.06 0.10 0.09 -0.04 2.79 3.00 1yvsA1 ASN 84 HD21 0.08 0.30 -0.02 -0.04 7.03 7.35 1yvsA1 ASN 84 HD22 0.06 0.03 0.00 -0.04 7.74 7.79 1yvsA1 SER 85 H -0.07 0.17 0.14 -0.55 8.46 8.15 1yvsA1 SER 85 HA -0.35 0.23 0.76 -0.75 4.49 4.37 1yvsA1 SER 85 HB2 -0.08 0.19 -0.01 -0.04 3.95 4.01 1yvsA1 SER 85 HB3 -0.10 -0.25 -0.04 -0.04 3.93 3.50 1yvsA1 ASP 86 H -0.08 0.07 -0.04 -0.55 8.40 7.81 1yvsA1 ASP 86 HA -0.09 0.24 0.90 -0.75 4.63 4.92 1yvsA1 ASP 86 HB2 -0.01 0.15 0.21 -0.04 2.71 3.02 1yvsA1 ASP 86 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 1yvsA1 ARG 87 H -0.09 0.60 0.43 -0.55 8.46 8.85 1yvsA1 ARG 87 HA 0.01 0.33 1.00 -0.75 4.34 4.92 1yvsA1 ARG 87 HB2 -0.14 -0.10 -0.06 -0.04 1.90 1.55 1yvsA1 ARG 87 HB3 0.06 0.01 -0.05 -0.04 1.80 1.78 1yvsA1 ARG 87 HG2 -0.29 -0.07 -0.82 -0.04 1.67 0.45 1yvsA1 ARG 87 HG3 -0.58 -0.05 -0.22 -0.04 1.67 0.78 1yvsA1 ARG 87 HD2 0.09 -0.07 -0.22 -0.04 3.22 2.99 1yvsA1 ARG 87 HD3 -0.03 0.12 -0.13 -0.04 3.22 3.15 1yvsA1 ILE 88 H 0.12 0.57 0.36 -0.55 8.25 8.75 1yvsA1 ILE 88 HA 0.15 0.20 1.06 -0.75 4.18 4.84 1yvsA1 ILE 88 HB 0.11 -0.03 0.02 -0.04 1.89 1.95 1yvsA1 ILE 88 HG12 0.24 0.01 -0.10 -0.04 1.49 1.60 1yvsA1 ILE 88 HG13 0.16 0.15 0.17 -0.04 1.21 1.65 1yvsA1 ILE 88 HG23 0.20 0.01 -0.01 -0.04 0.93 1.10 1yvsA1 ILE 88 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.87 1yvsA1 LEU 89 H 0.25 0.61 0.24 -0.55 8.37 8.93 1yvsA1 LEU 89 HA 0.20 0.38 1.10 -0.75 4.35 5.27 1yvsA1 LEU 89 HB2 0.10 -0.09 0.03 -0.04 1.64 1.64 1yvsA1 LEU 89 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 1yvsA1 LEU 89 HG -0.31 -0.03 -0.18 -0.04 1.64 1.08 1yvsA1 LEU 89 HD13 -0.43 0.02 -0.15 -0.04 0.93 0.33 1yvsA1 LEU 89 HD23 0.20 -0.03 -0.50 -0.04 0.89 0.52 1yvsA1 TYR 90 H 0.05 0.57 0.31 -0.55 8.29 8.67 1yvsA1 TYR 90 HA 0.32 0.37 1.02 -0.75 4.56 5.52 1yvsA1 TYR 90 HB2 0.19 0.07 0.06 -0.04 3.06 3.33 1yvsA1 TYR 90 HB3 0.24 -0.01 -0.11 -0.04 2.98 3.06 1yvsA1 TYR 90 HD2 0.05 0.05 -0.24 -0.04 7.15 6.97 1yvsA1 TYR 90 HE2 0.12 -0.00 -0.21 -0.04 6.85 6.72 1yvsA1 SER 91 H -0.24 0.35 0.27 -0.55 8.46 8.30 1yvsA1 SER 91 HA -0.91 0.35 1.03 -0.75 4.49 4.21 1yvsA1 SER 91 HB2 -1.25 -0.00 0.11 -0.04 3.95 2.78 1yvsA1 SER 91 HB3 -2.74 0.08 0.02 -0.04 3.93 1.25 1yvsA1 SER 92 H -0.65 0.35 0.33 -0.55 8.46 7.94 1yvsA1 SER 92 HA -0.67 0.12 0.46 -0.75 4.49 3.64 1yvsA1 SER 92 HB2 -0.29 0.07 0.12 -0.04 3.95 3.81 1yvsA1 SER 92 HB3 -0.31 0.02 0.22 -0.04 3.93 3.82 1yvsA1 ASP 93 H -0.56 0.00 -0.25 -0.55 8.40 7.05 1yvsA1 ASP 93 HA -0.36 0.27 0.85 -0.75 4.63 4.63 1yvsA1 ASP 93 HB2 -0.08 0.04 0.14 -0.04 2.71 2.76 1yvsA1 ASP 93 HB3 -0.16 0.03 -0.01 -0.04 2.70 2.52 1yvsA1 TRP 94 H -1.03 0.45 -0.52 -0.55 7.97 6.32 1yvsA1 TRP 94 HA 0.04 0.12 0.29 -0.75 4.62 4.32 1yvsA1 TRP 94 HB2 0.00 0.16 -0.11 -0.04 3.23 3.24 1yvsA1 TRP 94 HB3 0.02 -0.05 0.13 -0.04 3.23 3.29 1yvsA1 TRP 94 HD1 -0.01 0.01 -0.19 -0.04 7.22 6.99 1yvsA1 TRP 94 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.15 1yvsA1 TRP 94 HE3 0.05 -0.04 -0.03 -0.04 7.59 7.53 1yvsA1 TRP 94 HZ2 0.02 -0.03 0.01 -0.04 7.44 7.41 1yvsA1 TRP 94 HZ3 -0.05 -0.05 -0.06 -0.04 7.13 6.93 1yvsA1 TRP 94 HH2 0.07 -0.04 -0.03 -0.04 7.19 7.15 1yvsA1 LEU 95 H -0.12 -0.07 -0.01 -0.55 8.37 7.62 1yvsA1 LEU 95 HA 0.19 0.16 0.68 -0.75 4.35 4.63 1yvsA1 LEU 95 HB2 0.20 -0.09 0.05 -0.04 1.64 1.76 1yvsA1 LEU 95 HB3 0.50 0.04 0.05 -0.04 1.64 2.19 1yvsA1 LEU 95 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 1yvsA1 LEU 95 HD13 0.26 0.02 -0.04 -0.04 0.93 1.12 1yvsA1 LEU 95 HD23 0.12 0.04 -0.07 -0.04 0.89 0.93 1yvsA1 ILE 96 H 0.19 0.20 0.21 -0.55 8.25 8.30 1yvsA1 ILE 96 HA 0.44 0.37 1.14 -0.75 4.18 5.38 1yvsA1 ILE 96 HB 0.12 -0.13 0.05 -0.04 1.89 1.90 1yvsA1 ILE 96 HG12 0.21 -0.00 -0.27 -0.04 1.49 1.40 1yvsA1 ILE 96 HG13 0.16 0.00 -0.09 -0.04 1.21 1.24 1yvsA1 ILE 96 HG23 0.20 0.02 -0.10 -0.04 0.93 1.01 1yvsA1 ILE 96 HD13 0.36 0.09 -0.20 -0.04 0.88 1.09 1yvsA1 TYR 97 H 0.46 0.74 0.40 -0.55 8.29 9.34 1yvsA1 TYR 97 HA 0.12 0.22 1.04 -0.75 4.56 5.19 1yvsA1 TYR 97 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.00 1yvsA1 TYR 97 HB3 0.10 -0.00 0.03 -0.04 2.98 3.07 1yvsA1 TYR 97 HD2 0.20 -0.07 -0.40 -0.04 7.15 6.84 1yvsA1 TYR 97 HE2 0.18 0.01 -0.09 -0.04 6.85 6.92 1yvsA1 LYS 98 H 0.22 0.41 0.42 -0.55 8.42 8.92 1yvsA1 LYS 98 HA 0.14 0.23 1.05 -0.75 4.32 4.99 1yvsA1 LYS 98 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 1yvsA1 LYS 98 HB3 0.08 0.01 -0.04 -0.04 1.79 1.80 1yvsA1 LYS 98 HG2 0.06 0.04 0.08 -0.04 1.46 1.60 1yvsA1 LYS 98 HG3 0.03 -0.06 -0.29 -0.04 1.46 1.09 1yvsA1 LYS 98 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1yvsA1 LYS 98 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1yvsA1 LYS 98 HE2 -0.00 -0.07 -0.14 -0.04 2.99 2.74 1yvsA1 LYS 98 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1yvsA1 THR 99 H 0.00 0.67 0.44 -0.55 8.28 8.84 1yvsA1 THR 99 HA -0.15 0.20 0.71 -0.75 4.39 4.39 1yvsA1 THR 99 HB -0.45 0.14 0.02 -0.04 4.32 4.00 1yvsA1 THR 99 HG23 -0.22 0.04 0.02 -0.04 1.22 1.01 1yvsA1 THR 100 H -0.13 0.17 0.19 -0.55 8.28 7.96 1yvsA1 THR 100 HA -0.09 0.19 0.90 -0.75 4.39 4.64 1yvsA1 THR 100 HB -0.05 0.02 0.15 -0.04 4.32 4.41 1yvsA1 THR 100 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.04 1yvsA1 ASP 101 H -0.17 -0.04 0.10 -0.55 8.40 7.75 1yvsA1 ASP 101 HA -0.06 0.29 0.92 -0.75 4.63 5.03 1yvsA1 ASP 101 HB2 -0.06 0.09 0.20 -0.04 2.71 2.90 1yvsA1 ASP 101 HB3 -0.07 0.09 -0.03 -0.04 2.70 2.65 1yvsA1 HIS 102 H -0.18 0.50 -0.07 -0.55 8.41 8.12 1yvsA1 HIS 102 HA -0.53 0.08 0.30 -0.75 4.63 3.72 1yvsA1 HIS 102 HB2 -0.12 -0.04 -0.19 -0.04 3.26 2.87 1yvsA1 HIS 102 HB3 -0.08 0.14 0.07 -0.04 3.20 3.28 1yvsA1 HIS 102 HD2 -0.03 0.00 -0.05 -0.04 6.97 6.84 1yvsA1 HIS 102 HE1 0.21 -0.02 -0.06 -0.04 7.75 7.83 1yvsA1 TYR 103 H -0.44 0.02 -0.08 -0.55 8.29 7.24 1yvsA1 TYR 103 HA -0.52 0.01 0.16 -0.75 4.56 3.45 1yvsA1 TYR 103 HB2 0.12 0.24 0.07 -0.04 3.06 3.44 1yvsA1 TYR 103 HB3 0.35 -0.07 0.08 -0.04 2.98 3.31 1yvsA1 TYR 103 HD2 0.06 0.08 -0.17 -0.04 7.15 7.08 1yvsA1 TYR 103 HE2 0.03 0.03 -0.15 -0.04 6.85 6.72 1yvsA1 GLN 104 H -0.17 0.10 -0.44 -0.55 8.47 7.41 1yvsA1 GLN 104 HA -0.02 0.13 0.55 -0.75 4.36 4.26 1yvsA1 GLN 104 HB2 -0.10 -0.12 0.11 -0.04 2.15 2.00 1yvsA1 GLN 104 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.93 1yvsA1 GLN 104 HG2 -0.04 0.29 0.03 -0.04 2.40 2.64 1yvsA1 GLN 104 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.32 1yvsA1 GLN 104 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1yvsA1 GLN 104 HE22 -0.03 0.09 -0.02 -0.04 7.69 7.69 1yvsA1 THR 105 H -0.32 0.00 0.05 -0.55 8.28 7.46 1yvsA1 THR 105 HA -0.08 0.27 0.83 -0.75 4.39 4.65 1yvsA1 THR 105 HB -0.03 0.08 0.05 -0.04 4.32 4.38 1yvsA1 THR 105 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1yvsA1 PHE 106 H 0.15 0.28 0.16 -0.55 8.34 8.38 1yvsA1 PHE 106 HA 0.04 0.35 1.05 -0.75 4.62 5.30 1yvsA1 PHE 106 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 1yvsA1 PHE 106 HB3 0.13 -0.03 -0.03 -0.04 3.06 3.09 1yvsA1 PHE 106 HD2 -0.06 0.05 -0.25 -0.04 7.28 6.98 1yvsA1 PHE 106 HE2 -0.07 0.03 -0.21 -0.04 7.38 7.09 1yvsA1 PHE 106 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.22 1yvsA1 THR 107 H 0.23 0.39 0.33 -0.55 8.28 8.68 1yvsA1 THR 107 HA 0.11 0.17 0.88 -0.75 4.39 4.80 1yvsA1 THR 107 HB 0.05 -0.07 0.07 -0.04 4.32 4.33 1yvsA1 THR 107 HG23 0.01 0.05 -0.10 -0.04 1.22 1.14 1yvsA1 LYS 108 H -0.07 0.17 0.16 -0.55 8.42 8.13 1yvsA1 LYS 108 HA -0.85 0.11 0.77 -0.75 4.32 3.60 1yvsA1 LYS 108 HB2 -0.55 -0.02 0.14 -0.04 1.87 1.40 1yvsA1 LYS 108 HB3 -0.19 -0.00 0.19 -0.04 1.79 1.75 1yvsA1 LYS 108 HG2 -0.21 0.11 -0.01 -0.04 1.46 1.31 1yvsA1 LYS 108 HG3 -0.67 -0.01 0.11 -0.04 1.46 0.86 1yvsA1 LYS 108 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 1yvsA1 LYS 108 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1yvsA1 LYS 108 HE2 0.04 -0.08 0.05 -0.04 2.99 2.96 1yvsA1 LYS 108 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 1yvsA1 ILE 109 H -0.14 0.53 0.36 -0.55 8.25 8.45 1yvsA1 ILE 109 HA -0.04 0.25 1.09 -0.75 4.18 4.73 1yvsA1 ILE 109 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1yvsA1 ILE 109 HG12 0.04 0.00 -0.19 -0.04 1.49 1.30 1yvsA1 ILE 109 HG13 0.04 0.02 -0.26 -0.04 1.21 0.97 1yvsA1 ILE 109 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1yvsA1 ILE 109 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 1yvsA1 ARG 110 H -0.06 0.26 0.04 -0.55 8.46 8.15 1yvsA1 ARG 110 HA 0.01 0.23 0.49 -0.75 4.34 4.31 1yvsA1 ARG 110 HB2 0.06 -0.06 0.08 -0.04 1.90 1.94 1yvsA1 ARG 110 HB3 0.05 0.05 0.10 -0.04 1.80 1.95 1yvsA1 ARG 110 HG2 0.04 -0.01 -0.34 -0.04 1.67 1.32 1yvsA1 ARG 110 HG3 0.05 -0.00 -0.04 -0.04 1.67 1.64 1yvsA1 ARG 110 HD2 0.02 -0.03 0.06 -0.04 3.22 3.22 1yvsA1 ARG 110 HD3 0.01 0.13 0.22 -0.04 3.22 3.55