============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 26.185 24.218 29.705 -99.200 -91.000 PHE 19 1.000 4.622 24.410 37.584 -99.200 -91.000 HIS 27 0.900 26.867 21.382 25.871 -99.200 -91.000 TYR 46 0.840 28.098 12.923 26.668 -99.200 -91.000 TYR 53 0.840 19.174 21.379 43.953 -99.200 -91.000 PHE 54 1.000 9.209 25.680 44.186 -99.200 -91.000 TYR 74 0.840 18.354 19.010 29.045 -99.200 -91.000 PHE 76 1.000 13.537 18.502 34.356 -99.200 -91.000 PHE 78 1.000 8.926 20.247 38.778 -99.200 -91.000 PHE 86 1.000 10.191 25.046 39.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v8hA1 PRO 2 HA -0.09 -0.05 0.38 -0.51 4.44 4.17 1v8hA1 PRO 2 HB2 -0.07 -0.05 -0.06 -0.04 2.28 2.05 1v8hA1 PRO 2 HB3 -0.18 0.05 0.03 -0.04 2.02 1.87 1v8hA1 PRO 2 HG2 -0.05 -0.02 0.02 -0.04 2.03 1.94 1v8hA1 PRO 2 HG3 -0.06 -0.04 0.05 -0.04 2.03 1.95 1v8hA1 PRO 2 HD2 -0.01 -0.02 0.07 -0.04 3.68 3.68 1v8hA1 PRO 2 HD3 -0.01 -0.02 0.06 -0.04 3.65 3.64 1v8hA1 PHE 3 H -0.61 0.49 0.27 -0.55 8.34 7.94 1v8hA1 PHE 3 HA 0.03 0.14 1.00 -0.75 4.62 5.04 1v8hA1 PHE 3 HB2 0.09 0.32 0.16 -0.04 3.15 3.68 1v8hA1 PHE 3 HB3 0.05 -0.06 0.05 -0.04 3.06 3.06 1v8hA1 PHE 3 HD2 0.14 0.04 -0.20 -0.04 7.28 7.22 1v8hA1 PHE 3 HE2 0.12 -0.02 -0.38 -0.04 7.38 7.06 1v8hA1 PHE 3 HZ 0.05 -0.04 -0.44 -0.04 7.32 6.85 1v8hA1 ARG 4 H 0.17 0.11 0.22 -0.55 8.46 8.41 1v8hA1 ARG 4 HA 0.07 0.06 0.48 -0.75 4.34 4.20 1v8hA1 ARG 4 HB2 0.11 -0.06 0.17 -0.04 1.90 2.08 1v8hA1 ARG 4 HB3 0.08 0.04 0.02 -0.04 1.80 1.90 1v8hA1 ARG 4 HG2 0.05 0.04 0.08 -0.04 1.67 1.80 1v8hA1 ARG 4 HG3 0.07 0.00 0.14 -0.04 1.67 1.84 1v8hA1 ARG 4 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1v8hA1 ARG 4 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1v8hA1 THR 5 H 0.07 0.28 0.31 -0.55 8.28 8.39 1v8hA1 THR 5 HA 0.16 0.33 0.95 -0.75 4.39 5.07 1v8hA1 THR 5 HB 0.06 0.00 -0.12 -0.04 4.32 4.22 1v8hA1 THR 5 HG23 0.15 -0.00 -0.28 -0.04 1.22 1.05 1v8hA1 ILE 6 H 0.10 0.64 0.32 -0.55 8.25 8.77 1v8hA1 ILE 6 HA 0.06 0.15 0.95 -0.75 4.18 4.59 1v8hA1 ILE 6 HB 0.06 -0.03 0.07 -0.04 1.89 1.95 1v8hA1 ILE 6 HG12 0.05 0.06 0.02 -0.04 1.49 1.58 1v8hA1 ILE 6 HG13 0.06 -0.08 -0.44 -0.04 1.21 0.71 1v8hA1 ILE 6 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 1v8hA1 ILE 6 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 1v8hA1 ALA 7 H 0.07 0.22 0.20 -0.55 8.40 8.34 1v8hA1 ALA 7 HA 0.10 0.34 1.07 -0.75 4.34 5.09 1v8hA1 ALA 7 HB3 0.09 0.00 -0.18 -0.04 1.41 1.29 1v8hA1 ARG 8 H 0.08 0.69 0.37 -0.55 8.46 9.04 1v8hA1 ARG 8 HA 0.06 0.13 0.79 -0.75 4.34 4.57 1v8hA1 ARG 8 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 1v8hA1 ARG 8 HB3 0.05 0.01 -0.18 -0.04 1.80 1.65 1v8hA1 ARG 8 HG2 0.06 0.06 -0.03 -0.04 1.67 1.72 1v8hA1 ARG 8 HG3 0.05 -0.00 -0.28 -0.04 1.67 1.40 1v8hA1 ARG 8 HD2 0.04 -0.01 -0.13 -0.04 3.22 3.08 1v8hA1 ARG 8 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1v8hA1 LEU 9 H 0.06 0.19 0.20 -0.55 8.37 8.27 1v8hA1 LEU 9 HA 0.13 0.31 1.04 -0.75 4.35 5.07 1v8hA1 LEU 9 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 1v8hA1 LEU 9 HB3 0.01 0.12 -0.01 -0.04 1.64 1.72 1v8hA1 LEU 9 HG 0.08 -0.13 -0.21 -0.04 1.64 1.34 1v8hA1 LEU 9 HD13 0.00 0.03 -0.11 -0.04 0.93 0.81 1v8hA1 LEU 9 HD23 0.13 0.01 -0.13 -0.04 0.89 0.85 1v8hA1 ASN 10 H 0.17 0.57 0.19 -0.55 8.53 8.92 1v8hA1 ASN 10 HA 0.06 -0.04 0.66 -0.75 4.76 4.69 1v8hA1 ASN 10 HB2 0.06 0.01 -0.26 -0.04 2.88 2.65 1v8hA1 ASN 10 HB3 0.07 -0.02 0.10 -0.04 2.79 2.89 1v8hA1 ASN 10 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 1v8hA1 ASN 10 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.65 1v8hA1 PRO 11 HA 0.04 0.06 0.34 -0.51 4.44 4.37 1v8hA1 PRO 11 HB2 0.02 -0.06 -0.17 -0.04 2.28 2.02 1v8hA1 PRO 11 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1v8hA1 PRO 11 HG2 0.04 -0.01 -0.09 -0.04 2.03 1.93 1v8hA1 PRO 11 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 1v8hA1 PRO 11 HD2 0.17 0.00 0.44 -0.04 3.68 4.25 1v8hA1 PRO 11 HD3 0.08 0.00 0.25 -0.04 3.65 3.94 1v8hA1 ALA 12 H 0.02 0.09 0.11 -0.55 8.40 8.07 1v8hA1 ALA 12 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1v8hA1 ALA 12 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1v8hA1 LYS 13 H -0.01 -0.02 -0.30 -0.55 8.42 7.54 1v8hA1 LYS 13 HA -0.06 0.30 0.92 -0.75 4.32 4.72 1v8hA1 LYS 13 HB2 -0.01 -0.12 0.11 -0.04 1.87 1.81 1v8hA1 LYS 13 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 1v8hA1 LYS 13 HG2 -0.02 0.14 0.01 -0.04 1.46 1.55 1v8hA1 LYS 13 HG3 -0.01 -0.13 -0.26 -0.04 1.46 1.03 1v8hA1 LYS 13 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.65 1v8hA1 LYS 13 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1v8hA1 LYS 13 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.88 1v8hA1 LYS 13 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1v8hA1 PRO 14 HA 0.00 0.01 0.45 -0.51 4.44 4.40 1v8hA1 PRO 14 HB2 0.04 0.08 -0.11 -0.04 2.28 2.25 1v8hA1 PRO 14 HB3 0.04 0.05 -0.03 -0.04 2.02 2.03 1v8hA1 PRO 14 HG2 -0.31 -0.05 -0.20 -0.04 2.03 1.43 1v8hA1 PRO 14 HG3 -0.84 0.02 -0.17 -0.04 2.03 1.00 1v8hA1 PRO 14 HD2 -0.21 0.15 0.00 -0.04 3.68 3.58 1v8hA1 PRO 14 HD3 -0.17 0.39 -0.29 -0.04 3.65 3.54 1v8hA1 LYS 15 H 0.03 0.11 0.14 -0.55 8.42 8.14 1v8hA1 LYS 15 HA 0.00 0.05 0.74 -0.75 4.32 4.36 1v8hA1 LYS 15 HB2 0.03 0.02 0.06 -0.04 1.87 1.93 1v8hA1 LYS 15 HB3 0.02 0.00 0.11 -0.04 1.79 1.87 1v8hA1 LYS 15 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 1v8hA1 LYS 15 HG3 0.01 -0.01 0.01 -0.04 1.46 1.44 1v8hA1 LYS 15 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1v8hA1 LYS 15 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1v8hA1 LYS 15 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1v8hA1 LYS 15 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1v8hA1 ALA 16 H 0.02 0.06 0.10 -0.55 8.40 8.04 1v8hA1 ALA 16 HA 0.04 0.07 0.25 -0.75 4.34 3.94 1v8hA1 ALA 16 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1v8hA1 GLY 17 H 0.06 1.00 0.36 -0.55 8.43 9.30 1v8hA1 GLY 17 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1v8hA1 GLY 17 HA3 0.04 0.06 0.58 -0.51 4.01 4.18 1v8hA1 GLU 18 H 0.08 0.47 -0.28 -0.55 8.60 8.33 1v8hA1 GLU 18 HA 0.07 0.09 0.70 -0.75 4.29 4.39 1v8hA1 GLU 18 HB2 0.11 0.02 0.07 -0.04 2.09 2.24 1v8hA1 GLU 18 HB3 0.09 0.08 0.10 -0.04 1.99 2.22 1v8hA1 GLU 18 HG2 0.05 0.00 -0.03 -0.04 2.34 2.32 1v8hA1 GLU 18 HG3 0.05 0.12 -0.16 -0.04 2.34 2.32 1v8hA1 GLU 19 H 0.07 0.09 0.23 -0.55 8.60 8.45 1v8hA1 GLU 19 HA 0.04 0.23 0.82 -0.75 4.29 4.63 1v8hA1 GLU 19 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1v8hA1 GLU 19 HB3 0.02 -0.05 0.15 -0.04 1.99 2.07 1v8hA1 GLU 19 HG2 -0.05 0.05 -0.11 -0.04 2.34 2.19 1v8hA1 GLU 19 HG3 -0.08 0.03 0.03 -0.04 2.34 2.28 1v8hA1 PHE 20 H -0.24 0.65 0.42 -0.55 8.34 8.62 1v8hA1 PHE 20 HA 0.03 0.17 0.70 -0.75 4.62 4.76 1v8hA1 PHE 20 HB2 0.05 0.06 -0.07 -0.04 3.15 3.15 1v8hA1 PHE 20 HB3 0.05 -0.00 -0.24 -0.04 3.06 2.82 1v8hA1 PHE 20 HD2 0.07 0.09 -0.36 -0.04 7.28 7.04 1v8hA1 PHE 20 HE2 0.03 -0.03 -0.45 -0.04 7.38 6.88 1v8hA1 PHE 20 HZ 0.23 -0.02 -0.24 -0.04 7.32 7.25 1v8hA1 ARG 21 H 0.23 0.64 0.31 -0.55 8.46 9.08 1v8hA1 ARG 21 HA -0.08 0.29 1.21 -0.75 4.34 5.01 1v8hA1 ARG 21 HB2 0.05 -0.01 0.10 -0.04 1.90 2.00 1v8hA1 ARG 21 HB3 0.00 0.01 -0.07 -0.04 1.80 1.70 1v8hA1 ARG 21 HG2 -0.07 0.02 -0.18 -0.04 1.67 1.40 1v8hA1 ARG 21 HG3 0.00 0.00 -0.15 -0.04 1.67 1.48 1v8hA1 ARG 21 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.09 1v8hA1 ARG 21 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1v8hA1 LEU 22 H 0.06 0.79 0.38 -0.55 8.37 9.04 1v8hA1 LEU 22 HA 0.10 0.23 0.91 -0.75 4.35 4.84 1v8hA1 LEU 22 HB2 -0.16 -0.01 -0.03 -0.04 1.64 1.40 1v8hA1 LEU 22 HB3 0.23 -0.01 0.13 -0.04 1.64 1.94 1v8hA1 LEU 22 HG 0.14 0.00 -0.41 -0.04 1.64 1.34 1v8hA1 LEU 22 HD13 -0.12 0.04 -0.12 -0.04 0.93 0.69 1v8hA1 LEU 22 HD23 -0.27 -0.02 -0.18 -0.04 0.89 0.38 1v8hA1 GLN 23 H 0.09 0.76 0.31 -0.55 8.47 9.08 1v8hA1 GLN 23 HA 0.11 0.32 1.08 -0.75 4.36 5.11 1v8hA1 GLN 23 HB2 0.06 -0.04 0.02 -0.04 2.15 2.15 1v8hA1 GLN 23 HB3 0.04 0.01 -0.10 -0.04 2.02 1.93 1v8hA1 GLN 23 HG2 0.02 0.01 -0.16 -0.04 2.40 2.23 1v8hA1 GLN 23 HG3 0.05 -0.03 -0.39 -0.04 2.39 1.98 1v8hA1 GLN 23 HE21 0.00 -0.01 -0.11 -0.04 6.97 6.82 1v8hA1 GLN 23 HE22 -0.01 0.00 -0.13 -0.04 7.69 7.52 1v8hA1 VAL 24 H 0.18 0.73 0.30 -0.55 8.24 8.90 1v8hA1 VAL 24 HA 0.15 0.30 1.10 -0.75 4.13 4.93 1v8hA1 VAL 24 HB 0.41 -0.05 0.05 -0.04 2.12 2.49 1v8hA1 VAL 24 HG13 0.23 -0.01 -0.29 -0.04 0.97 0.86 1v8hA1 VAL 24 HG23 0.22 -0.01 -0.31 -0.04 0.95 0.81 1v8hA1 VAL 25 H 0.11 0.63 0.31 -0.55 8.24 8.74 1v8hA1 VAL 25 HA 0.02 0.37 1.13 -0.75 4.13 4.90 1v8hA1 VAL 25 HB 0.06 0.00 0.11 -0.04 2.12 2.24 1v8hA1 VAL 25 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 1v8hA1 VAL 25 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1v8hA1 ALA 26 H 0.05 0.68 0.18 -0.55 8.40 8.76 1v8hA1 ALA 26 HA 0.22 0.26 1.07 -0.75 4.34 5.13 1v8hA1 ALA 26 HB3 0.29 -0.01 -0.12 -0.04 1.41 1.52 1v8hA1 GLN 27 H 0.21 0.76 0.19 -0.55 8.47 9.08 1v8hA1 GLN 27 HA 0.06 0.08 0.73 -0.75 4.36 4.48 1v8hA1 GLN 27 HB2 0.09 0.02 0.07 -0.04 2.15 2.28 1v8hA1 GLN 27 HB3 0.13 -0.09 0.27 -0.04 2.02 2.29 1v8hA1 GLN 27 HG2 0.03 -0.02 -0.09 -0.04 2.40 2.28 1v8hA1 GLN 27 HG3 0.04 0.03 0.03 -0.04 2.39 2.44 1v8hA1 GLN 27 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1v8hA1 GLN 27 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1v8hA1 HIS 28 H 0.05 0.24 0.18 -0.55 8.41 8.34 1v8hA1 HIS 28 HA -0.12 0.16 0.66 -0.75 4.63 4.58 1v8hA1 HIS 28 HB2 -0.34 0.07 -0.55 -0.04 3.26 2.41 1v8hA1 HIS 28 HB3 -0.15 0.02 -0.08 -0.04 3.20 2.95 1v8hA1 HIS 28 HD2 -2.17 0.06 -0.13 -0.04 6.97 4.69 1v8hA1 HIS 28 HE1 -0.07 0.20 -0.42 -0.04 7.75 7.42 1v8hA1 PRO 29 HA 0.00 0.11 0.54 -0.51 4.44 4.58 1v8hA1 PRO 29 HB2 -0.02 0.04 0.02 -0.04 2.28 2.27 1v8hA1 PRO 29 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1v8hA1 PRO 29 HG2 -0.13 0.03 0.14 -0.04 2.03 2.03 1v8hA1 PRO 29 HG3 -0.16 0.08 0.08 -0.04 2.03 1.99 1v8hA1 PRO 29 HD2 -1.09 0.09 0.22 -0.04 3.68 2.86 1v8hA1 PRO 29 HD3 -0.27 0.15 0.14 -0.04 3.65 3.63 1v8hA1 ASN 30 H 0.61 0.03 -0.16 -0.55 8.53 8.47 1v8hA1 ASN 30 HA 0.23 -0.08 0.41 -0.75 4.76 4.56 1v8hA1 ASN 30 HB2 0.06 0.11 -0.62 -0.04 2.88 2.39 1v8hA1 ASN 30 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 1v8hA1 ASN 30 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.90 1v8hA1 ASN 30 HD22 0.00 0.60 -0.13 -0.04 7.74 8.18 1v8hA1 GLU 31 H 0.12 0.24 -0.08 -0.55 8.60 8.33 1v8hA1 GLU 31 HA 0.04 0.15 0.41 -0.75 4.29 4.14 1v8hA1 GLU 31 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 1v8hA1 GLU 31 HB3 0.07 -0.09 0.11 -0.04 1.99 2.04 1v8hA1 GLU 31 HG2 0.02 0.16 -0.15 -0.04 2.34 2.33 1v8hA1 GLU 31 HG3 0.04 -0.18 -0.21 -0.04 2.34 1.94 1v8hA1 PRO 32 HA 0.01 0.12 0.60 -0.51 4.44 4.66 1v8hA1 PRO 32 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 1v8hA1 PRO 32 HB3 -0.06 0.05 0.17 -0.04 2.02 2.13 1v8hA1 PRO 32 HG2 0.00 -0.28 0.16 -0.04 2.03 1.87 1v8hA1 PRO 32 HG3 -0.02 0.13 0.12 -0.04 2.03 2.22 1v8hA1 PRO 32 HD2 0.02 0.05 0.27 -0.04 3.68 3.97 1v8hA1 PRO 32 HD3 0.00 0.42 0.32 -0.04 3.65 4.35 1v8hA1 GLY 33 H 0.04 0.17 -0.13 -0.55 8.43 7.96 1v8hA1 GLY 33 HA2 0.04 0.30 0.27 -0.51 4.01 4.11 1v8hA1 GLY 33 HA3 0.05 0.10 0.70 -0.51 4.01 4.35 1v8hA1 THR 34 H 0.01 -0.05 -0.16 -0.55 8.28 7.53 1v8hA1 THR 34 HA 0.01 0.24 0.82 -0.75 4.39 4.70 1v8hA1 THR 34 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1v8hA1 THR 34 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1v8hA1 ARG 35 H 0.01 -0.07 0.06 -0.55 8.46 7.91 1v8hA1 ARG 35 HA 0.00 0.15 0.65 -0.75 4.34 4.39 1v8hA1 ARG 35 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 1v8hA1 ARG 35 HB3 0.00 0.09 0.04 -0.04 1.80 1.89 1v8hA1 ARG 35 HG2 -0.00 0.06 0.03 -0.04 1.67 1.72 1v8hA1 ARG 35 HG3 -0.00 -0.13 0.03 -0.04 1.67 1.54 1v8hA1 ARG 35 HD2 0.00 -0.04 0.06 -0.04 3.22 3.20 1v8hA1 ARG 35 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1v8hA1 ARG 36 H 0.00 0.18 0.16 -0.55 8.46 8.24 1v8hA1 ARG 36 HA 0.00 0.28 0.82 -0.75 4.34 4.68 1v8hA1 ARG 36 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.82 1v8hA1 ARG 36 HB3 0.00 -0.12 -0.27 -0.04 1.80 1.37 1v8hA1 ARG 36 HG2 0.00 0.01 -0.48 -0.04 1.67 1.16 1v8hA1 ARG 36 HG3 0.00 0.00 -0.40 -0.04 1.67 1.24 1v8hA1 ARG 36 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1v8hA1 ARG 36 HD3 0.00 0.10 -0.06 -0.04 3.22 3.22 1v8hA1 ASP 37 H 0.00 0.58 0.15 -0.55 8.40 8.59 1v8hA1 ASP 37 HA 0.00 0.18 0.59 -0.75 4.63 4.65 1v8hA1 ASP 37 HB2 0.00 -0.12 0.21 -0.04 2.71 2.76 1v8hA1 ASP 37 HB3 0.00 0.11 0.07 -0.04 2.70 2.85 1v8hA1 ALA 38 H 0.00 0.17 0.15 -0.55 8.40 8.17 1v8hA1 ALA 38 HA 0.00 0.15 0.39 -0.75 4.34 4.13 1v8hA1 ALA 38 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1v8hA1 GLU 39 H 0.00 -0.01 -0.29 -0.55 8.60 7.75 1v8hA1 GLU 39 HA 0.00 0.22 0.67 -0.75 4.29 4.43 1v8hA1 GLU 39 HB2 0.00 -0.07 0.00 -0.04 2.09 1.98 1v8hA1 GLU 39 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 1v8hA1 GLU 39 HG2 0.00 0.07 -0.03 -0.04 2.34 2.33 1v8hA1 GLU 39 HG3 0.00 -0.09 -0.04 -0.04 2.34 2.17 1v8hA1 GLY 40 H 0.00 0.44 -0.44 -0.55 8.43 7.88 1v8hA1 GLY 40 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 1v8hA1 GLY 40 HA3 0.00 0.14 0.52 -0.51 4.01 4.17 1v8hA1 LYS 41 H 0.00 -0.10 -0.22 -0.55 8.42 7.55 1v8hA1 LYS 41 HA 0.00 0.17 0.66 -0.75 4.32 4.40 1v8hA1 LYS 41 HB2 0.00 0.01 -0.04 -0.04 1.87 1.80 1v8hA1 LYS 41 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 1v8hA1 LYS 41 HG2 0.01 0.23 -0.09 -0.04 1.46 1.57 1v8hA1 LYS 41 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1v8hA1 LYS 41 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1v8hA1 LYS 41 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1v8hA1 LYS 41 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1v8hA1 LYS 41 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1v8hA1 LEU 42 H 0.01 0.12 0.13 -0.55 8.37 8.07 1v8hA1 LEU 42 HA 0.01 0.22 0.40 -0.75 4.35 4.22 1v8hA1 LEU 42 HB2 0.01 -0.08 0.05 -0.04 1.64 1.58 1v8hA1 LEU 42 HB3 0.01 0.13 -0.14 -0.04 1.64 1.60 1v8hA1 LEU 42 HG 0.01 -0.04 0.01 -0.04 1.64 1.57 1v8hA1 LEU 42 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1v8hA1 LEU 42 HD23 0.01 0.06 -0.18 -0.04 0.89 0.73 1v8hA1 ILE 43 H 0.01 0.65 0.18 -0.55 8.25 8.53 1v8hA1 ILE 43 HA 0.01 0.13 0.70 -0.75 4.18 4.26 1v8hA1 ILE 43 HB 0.01 -0.10 0.05 -0.04 1.89 1.81 1v8hA1 ILE 43 HG12 0.00 0.00 -0.11 -0.04 1.49 1.34 1v8hA1 ILE 43 HG13 0.01 0.00 -0.20 -0.04 1.21 0.98 1v8hA1 ILE 43 HG23 0.01 0.00 -0.08 -0.04 0.93 0.81 1v8hA1 ILE 43 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 1v8hA1 PRO 44 HA 0.03 0.00 0.38 -0.51 4.44 4.34 1v8hA1 PRO 44 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1v8hA1 PRO 44 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 1v8hA1 PRO 44 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1v8hA1 PRO 44 HG3 0.01 0.05 0.03 -0.04 2.03 2.09 1v8hA1 PRO 44 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 1v8hA1 PRO 44 HD3 0.01 0.31 0.26 -0.04 3.65 4.18 1v8hA1 ALA 45 H 0.05 0.10 0.13 -0.55 8.40 8.13 1v8hA1 ALA 45 HA 0.10 0.01 0.04 -0.75 4.34 3.73 1v8hA1 ALA 45 HB3 0.16 0.03 -0.09 -0.04 1.41 1.46 1v8hA1 LYS 46 H 0.18 0.69 0.02 -0.55 8.42 8.75 1v8hA1 LYS 46 HA 0.04 -0.03 0.48 -0.75 4.32 4.05 1v8hA1 LYS 46 HB2 0.04 0.22 -0.19 -0.04 1.87 1.90 1v8hA1 LYS 46 HB3 0.05 -0.08 0.13 -0.04 1.79 1.84 1v8hA1 LYS 46 HG2 0.10 -0.08 -0.11 -0.04 1.46 1.33 1v8hA1 LYS 46 HG3 0.06 -0.08 0.03 -0.04 1.46 1.43 1v8hA1 LYS 46 HD2 -0.01 0.09 -0.02 -0.04 1.69 1.70 1v8hA1 LYS 46 HD3 -0.12 -0.03 -0.00 -0.04 1.68 1.48 1v8hA1 LYS 46 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 1v8hA1 LYS 46 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 1v8hA1 TYR 47 H -0.18 0.16 0.14 -0.55 8.29 7.86 1v8hA1 TYR 47 HA 0.03 0.08 0.88 -0.75 4.56 4.79 1v8hA1 TYR 47 HB2 -0.02 0.13 -0.02 -0.04 3.06 3.11 1v8hA1 TYR 47 HB3 0.02 0.10 -0.36 -0.04 2.98 2.70 1v8hA1 TYR 47 HD2 0.00 0.18 -0.28 -0.04 7.15 7.01 1v8hA1 TYR 47 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 1v8hA1 ILE 48 H -0.19 0.17 0.09 -0.55 8.25 7.77 1v8hA1 ILE 48 HA -0.15 0.06 0.63 -0.75 4.18 3.96 1v8hA1 ILE 48 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1v8hA1 ILE 48 HG12 -0.51 0.01 -0.18 -0.04 1.49 0.77 1v8hA1 ILE 48 HG13 -1.23 -0.13 -0.05 -0.04 1.21 -0.24 1v8hA1 ILE 48 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.76 1v8hA1 ILE 48 HD13 -0.16 0.03 -0.14 -0.04 0.88 0.56 1v8hA1 ASN 49 H -0.04 0.44 0.42 -0.55 8.53 8.80 1v8hA1 ASN 49 HA 0.09 0.18 1.00 -0.75 4.76 5.28 1v8hA1 ASN 49 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 1v8hA1 ASN 49 HB3 -0.13 0.00 -0.16 -0.04 2.79 2.46 1v8hA1 ASN 49 HD21 -0.06 0.03 -0.14 -0.04 7.03 6.82 1v8hA1 ASN 49 HD22 -0.07 -0.00 -0.06 -0.04 7.74 7.56 1v8hA1 LEU 50 H -0.01 0.27 0.22 -0.55 8.37 8.31 1v8hA1 LEU 50 HA -0.00 0.28 0.82 -0.75 4.35 4.69 1v8hA1 LEU 50 HB2 0.01 0.08 -0.16 -0.04 1.64 1.53 1v8hA1 LEU 50 HB3 0.02 -0.09 0.04 -0.04 1.64 1.56 1v8hA1 LEU 50 HG 0.02 -0.01 -0.25 -0.04 1.64 1.36 1v8hA1 LEU 50 HD13 0.02 0.03 0.06 -0.04 0.93 1.00 1v8hA1 LEU 50 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1v8hA1 VAL 51 H -0.02 0.62 0.34 -0.55 8.24 8.63 1v8hA1 VAL 51 HA -0.02 0.22 0.95 -0.75 4.13 4.52 1v8hA1 VAL 51 HB -0.07 -0.07 0.10 -0.04 2.12 2.04 1v8hA1 VAL 51 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.69 1v8hA1 VAL 51 HG23 -0.62 -0.00 -0.24 -0.04 0.95 0.04 1v8hA1 GLU 52 H 0.04 0.71 0.32 -0.55 8.60 9.12 1v8hA1 GLU 52 HA -0.03 0.23 1.16 -0.75 4.29 4.90 1v8hA1 GLU 52 HB2 0.19 -0.02 0.16 -0.04 2.09 2.37 1v8hA1 GLU 52 HB3 0.12 0.02 0.05 -0.04 1.99 2.14 1v8hA1 GLU 52 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 1v8hA1 GLU 52 HG3 0.05 -0.06 -0.28 -0.04 2.34 2.01 1v8hA1 VAL 53 H -0.16 0.72 0.31 -0.55 8.24 8.56 1v8hA1 VAL 53 HA 0.05 0.23 1.06 -0.75 4.13 4.71 1v8hA1 VAL 53 HB -0.17 -0.09 0.07 -0.04 2.12 1.89 1v8hA1 VAL 53 HG13 0.08 0.01 -0.21 -0.04 0.97 0.80 1v8hA1 VAL 53 HG23 -0.77 0.01 -0.28 -0.04 0.95 -0.13 1v8hA1 TYR 54 H 0.28 0.79 0.43 -0.55 8.29 9.24 1v8hA1 TYR 54 HA 0.04 0.25 0.99 -0.75 4.56 5.09 1v8hA1 TYR 54 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 1v8hA1 TYR 54 HB3 -0.01 -0.13 -0.13 -0.04 2.98 2.67 1v8hA1 TYR 54 HD2 -0.00 -0.03 -0.42 -0.04 7.15 6.66 1v8hA1 TYR 54 HE2 -0.00 0.01 -0.12 -0.04 6.85 6.70 1v8hA1 PHE 55 H 0.10 0.76 0.25 -0.55 8.34 8.90 1v8hA1 PHE 55 HA -0.31 0.27 0.92 -0.75 4.62 4.75 1v8hA1 PHE 55 HB2 -0.51 -0.01 -0.13 -0.04 3.15 2.46 1v8hA1 PHE 55 HB3 -0.25 0.05 0.08 -0.04 3.06 2.89 1v8hA1 PHE 55 HD2 -1.14 0.00 -0.20 -0.04 7.28 5.91 1v8hA1 PHE 55 HE2 -0.36 0.02 -0.23 -0.04 7.38 6.77 1v8hA1 PHE 55 HZ -0.18 0.20 -0.34 -0.04 7.32 6.95 1v8hA1 GLU 56 H -0.56 0.50 0.23 -0.55 8.60 8.23 1v8hA1 GLU 56 HA -0.31 -0.00 0.39 -0.75 4.29 3.62 1v8hA1 GLU 56 HB2 -0.35 0.16 -0.15 -0.04 2.09 1.70 1v8hA1 GLU 56 HB3 -0.24 0.03 0.23 -0.04 1.99 1.96 1v8hA1 GLU 56 HG2 -1.52 -0.09 0.02 -0.04 2.34 0.71 1v8hA1 GLU 56 HG3 -0.52 0.13 0.04 -0.04 2.34 1.95 1v8hA1 GLY 57 H -0.06 0.04 -0.20 -0.55 8.43 7.67 1v8hA1 GLY 57 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 1v8hA1 GLY 57 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1v8hA1 GLU 58 H 0.08 0.22 -0.35 -0.55 8.60 8.01 1v8hA1 GLU 58 HA 0.11 0.14 0.90 -0.75 4.29 4.69 1v8hA1 GLU 58 HB2 0.03 0.05 -0.12 -0.04 2.09 2.01 1v8hA1 GLU 58 HB3 0.04 0.09 0.03 -0.04 1.99 2.11 1v8hA1 GLU 58 HG2 -0.00 0.17 -0.24 -0.04 2.34 2.23 1v8hA1 GLU 58 HG3 0.02 -0.05 0.07 -0.04 2.34 2.33 1v8hA1 LYS 59 H -0.09 0.15 0.13 -0.55 8.42 8.06 1v8hA1 LYS 59 HA -0.91 0.13 0.65 -0.75 4.32 3.44 1v8hA1 LYS 59 HB2 -0.65 -0.02 0.10 -0.04 1.87 1.25 1v8hA1 LYS 59 HB3 -0.21 -0.00 0.15 -0.04 1.79 1.68 1v8hA1 LYS 59 HG2 -0.23 -0.02 -0.15 -0.04 1.46 1.02 1v8hA1 LYS 59 HG3 -0.58 0.07 0.09 -0.04 1.46 1.00 1v8hA1 LYS 59 HD2 -0.14 -0.02 -0.01 -0.04 1.69 1.48 1v8hA1 LYS 59 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.51 1v8hA1 LYS 59 HE2 -0.07 -0.02 -0.11 -0.04 2.99 2.75 1v8hA1 LYS 59 HE3 -0.10 0.03 0.05 -0.04 2.99 2.93 1v8hA1 VAL 60 H -0.19 0.64 0.48 -0.55 8.24 8.62 1v8hA1 VAL 60 HA 0.00 0.22 1.01 -0.75 4.13 4.60 1v8hA1 VAL 60 HB 0.14 -0.02 0.09 -0.04 2.12 2.29 1v8hA1 VAL 60 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 1v8hA1 VAL 60 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.69 1v8hA1 ALA 61 H -0.11 0.31 0.33 -0.55 8.40 8.39 1v8hA1 ALA 61 HA 0.03 0.13 0.52 -0.75 4.34 4.26 1v8hA1 ALA 61 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1v8hA1 GLU 62 H 0.09 0.34 0.23 -0.55 8.60 8.71 1v8hA1 GLU 62 HA 0.00 0.29 0.88 -0.75 4.29 4.71 1v8hA1 GLU 62 HB2 -0.02 0.02 -0.06 -0.04 2.09 1.98 1v8hA1 GLU 62 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.92 1v8hA1 GLU 62 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.06 1v8hA1 GLU 62 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 1v8hA1 ALA 63 H 0.06 0.63 0.39 -0.55 8.40 8.93 1v8hA1 ALA 63 HA 0.07 0.14 0.73 -0.75 4.34 4.52 1v8hA1 ALA 63 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 1v8hA1 ARG 64 H 0.02 0.24 -0.02 -0.55 8.46 8.15 1v8hA1 ARG 64 HA 0.02 0.27 0.69 -0.75 4.34 4.57 1v8hA1 ARG 64 HB2 0.02 -0.02 0.19 -0.04 1.90 2.06 1v8hA1 ARG 64 HB3 0.03 0.03 0.14 -0.04 1.80 1.96 1v8hA1 ARG 64 HG2 0.02 0.10 0.05 -0.04 1.67 1.80 1v8hA1 ARG 64 HG3 0.02 -0.11 -0.30 -0.04 1.67 1.24 1v8hA1 ARG 64 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1v8hA1 ARG 64 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1v8hA1 PRO 65 HA 0.07 0.01 0.33 -0.51 4.44 4.35 1v8hA1 PRO 65 HB2 0.13 0.31 0.01 -0.04 2.28 2.68 1v8hA1 PRO 65 HB3 0.20 -0.01 0.01 -0.04 2.02 2.18 1v8hA1 PRO 65 HG2 -0.04 -0.03 -0.22 -0.04 2.03 1.70 1v8hA1 PRO 65 HG3 -0.01 -0.02 -0.14 -0.04 2.03 1.82 1v8hA1 PRO 65 HD2 0.02 0.04 -0.34 -0.04 3.68 3.35 1v8hA1 PRO 65 HD3 -0.05 0.18 -0.63 -0.04 3.65 3.12 1v8hA1 GLY 66 H 0.10 -0.02 -0.28 -0.55 8.43 7.70 1v8hA1 GLY 66 HA2 0.09 -0.05 0.29 -0.51 4.01 3.82 1v8hA1 GLY 66 HA3 0.01 0.15 0.47 -0.51 4.01 4.14 1v8hA1 PRO 67 HA -0.78 0.06 0.52 -0.51 4.44 3.73 1v8hA1 PRO 67 HB2 -0.26 -0.00 0.07 -0.04 2.28 2.04 1v8hA1 PRO 67 HB3 -0.39 -0.00 0.07 -0.04 2.02 1.65 1v8hA1 PRO 67 HG2 -0.10 0.07 -0.03 -0.04 2.03 1.93 1v8hA1 PRO 67 HG3 -0.07 0.02 0.05 -0.04 2.03 1.98 1v8hA1 PRO 67 HD2 -0.04 0.14 0.20 -0.04 3.68 3.95 1v8hA1 PRO 67 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 1v8hA1 SER 68 H -0.30 0.06 0.13 -0.55 8.46 7.80 1v8hA1 SER 68 HA -0.11 -0.00 0.38 -0.75 4.49 4.00 1v8hA1 SER 68 HB2 -0.09 -0.08 -0.09 -0.04 3.95 3.65 1v8hA1 SER 68 HB3 -0.07 0.19 0.14 -0.04 3.93 4.14 1v8hA1 THR 69 H -0.10 0.06 0.03 -0.55 8.28 7.72 1v8hA1 THR 69 HA -0.04 0.19 0.82 -0.75 4.39 4.61 1v8hA1 THR 69 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 1v8hA1 THR 69 HG23 -0.02 0.02 -0.31 -0.04 1.22 0.88 1v8hA1 SER 70 H -0.03 0.11 0.12 -0.55 8.46 8.11 1v8hA1 SER 70 HA -0.02 0.15 0.76 -0.75 4.49 4.63 1v8hA1 SER 70 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 1v8hA1 SER 70 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1v8hA1 ALA 71 H -0.01 0.05 0.14 -0.55 8.40 8.04 1v8hA1 ALA 71 HA 0.02 0.12 0.35 -0.75 4.34 4.09 1v8hA1 ALA 71 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1v8hA1 ASN 72 H 0.03 0.62 0.36 -0.55 8.53 8.99 1v8hA1 ASN 72 HA 0.02 0.21 0.61 -0.75 4.76 4.85 1v8hA1 ASN 72 HB2 -0.01 0.10 0.08 -0.04 2.88 3.01 1v8hA1 ASN 72 HB3 0.01 0.00 0.17 -0.04 2.79 2.93 1v8hA1 ASN 72 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.88 1v8hA1 ASN 72 HD22 -0.00 0.06 -0.13 -0.04 7.74 7.62 1v8hA1 PRO 73 HA -0.17 0.08 0.41 -0.51 4.44 4.24 1v8hA1 PRO 73 HB2 -0.68 0.02 -0.09 -0.04 2.28 1.49 1v8hA1 PRO 73 HB3 -0.16 0.11 0.04 -0.04 2.02 1.97 1v8hA1 PRO 73 HG2 -0.11 -0.06 -0.03 -0.04 2.03 1.79 1v8hA1 PRO 73 HG3 0.01 -0.04 -0.02 -0.04 2.03 1.93 1v8hA1 PRO 73 HD2 0.01 0.05 0.16 -0.04 3.68 3.87 1v8hA1 PRO 73 HD3 -0.01 0.20 0.10 -0.04 3.65 3.90 1v8hA1 LEU 74 H -0.31 0.21 0.19 -0.55 8.37 7.92 1v8hA1 LEU 74 HA -0.17 0.28 0.95 -0.75 4.35 4.65 1v8hA1 LEU 74 HB2 -0.09 0.05 -0.03 -0.04 1.64 1.52 1v8hA1 LEU 74 HB3 -0.13 -0.03 0.10 -0.04 1.64 1.54 1v8hA1 LEU 74 HG -0.04 -0.03 -0.10 -0.04 1.64 1.43 1v8hA1 LEU 74 HD13 -0.06 -0.01 -0.43 -0.04 0.93 0.39 1v8hA1 LEU 74 HD23 -0.00 0.03 -0.20 -0.04 0.89 0.68 1v8hA1 TYR 75 H -0.01 0.72 0.31 -0.55 8.29 8.76 1v8hA1 TYR 75 HA -0.14 0.16 0.89 -0.75 4.56 4.71 1v8hA1 TYR 75 HB2 0.17 -0.05 0.05 -0.04 3.06 3.19 1v8hA1 TYR 75 HB3 -0.11 0.02 -0.05 -0.04 2.98 2.79 1v8hA1 TYR 75 HD2 0.04 0.03 -0.11 -0.04 7.15 7.06 1v8hA1 TYR 75 HE2 0.04 0.01 -0.15 -0.04 6.85 6.70 1v8hA1 ALA 76 H -0.27 0.22 0.15 -0.55 8.40 7.96 1v8hA1 ALA 76 HA -0.04 0.39 1.15 -0.75 4.34 5.08 1v8hA1 ALA 76 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.21 1v8hA1 PHE 77 H 0.06 0.64 0.34 -0.55 8.34 8.82 1v8hA1 PHE 77 HA -0.23 0.14 0.86 -0.75 4.62 4.64 1v8hA1 PHE 77 HB2 -0.10 -0.05 0.01 -0.04 3.15 2.97 1v8hA1 PHE 77 HB3 -0.54 0.06 -0.03 -0.04 3.06 2.51 1v8hA1 PHE 77 HD2 -0.03 0.07 -0.17 -0.04 7.28 7.11 1v8hA1 PHE 77 HE2 0.04 0.02 -0.31 -0.04 7.38 7.08 1v8hA1 PHE 77 HZ -0.05 -0.03 -0.26 -0.04 7.32 6.94 1v8hA1 LYS 78 H -0.33 0.17 0.17 -0.55 8.42 7.88 1v8hA1 LYS 78 HA -0.33 0.28 1.05 -0.75 4.32 4.57 1v8hA1 LYS 78 HB2 -0.23 -0.03 0.13 -0.04 1.87 1.71 1v8hA1 LYS 78 HB3 -0.20 0.04 0.03 -0.04 1.79 1.62 1v8hA1 LYS 78 HG2 -0.13 0.05 -0.09 -0.04 1.46 1.24 1v8hA1 LYS 78 HG3 -0.16 -0.06 -0.11 -0.04 1.46 1.09 1v8hA1 LYS 78 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 1v8hA1 LYS 78 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.52 1v8hA1 LYS 78 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.81 1v8hA1 LYS 78 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.79 1v8hA1 PHE 79 H -0.53 0.66 0.40 -0.55 8.34 8.32 1v8hA1 PHE 79 HA -0.21 0.16 0.78 -0.75 4.62 4.60 1v8hA1 PHE 79 HB2 -1.21 -0.01 -0.15 -0.04 3.15 1.73 1v8hA1 PHE 79 HB3 -0.24 0.02 -0.02 -0.04 3.06 2.78 1v8hA1 PHE 79 HD2 -0.25 0.00 -0.11 -0.04 7.28 6.88 1v8hA1 PHE 79 HE2 -0.14 0.05 -0.15 -0.04 7.38 7.10 1v8hA1 PHE 79 HZ -0.15 -0.07 -0.23 -0.04 7.32 6.84 1v8hA1 LYS 80 H 0.08 0.21 0.13 -0.55 8.42 8.28 1v8hA1 LYS 80 HA 0.08 0.25 0.79 -0.75 4.32 4.68 1v8hA1 LYS 80 HB2 0.02 -0.01 -0.07 -0.04 1.87 1.77 1v8hA1 LYS 80 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 1v8hA1 LYS 80 HG2 0.07 0.01 -0.38 -0.04 1.46 1.12 1v8hA1 LYS 80 HG3 0.06 0.12 -0.28 -0.04 1.46 1.32 1v8hA1 LYS 80 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 1v8hA1 LYS 80 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.54 1v8hA1 LYS 80 HE2 0.04 0.20 0.03 -0.04 2.99 3.21 1v8hA1 LYS 80 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1v8hA1 ALA 81 H 0.29 0.81 0.10 -0.55 8.40 9.06 1v8hA1 ALA 81 HA 0.28 0.04 0.44 -0.75 4.34 4.35 1v8hA1 ALA 81 HB3 0.11 0.01 -0.14 -0.04 1.41 1.35 1v8hA1 GLU 82 H 0.05 0.13 0.18 -0.55 8.60 8.41 1v8hA1 GLU 82 HA 0.05 0.13 0.92 -0.75 4.29 4.63 1v8hA1 GLU 82 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 1v8hA1 GLU 82 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 1v8hA1 GLU 82 HG2 0.04 0.01 -0.20 -0.04 2.34 2.16 1v8hA1 GLU 82 HG3 0.05 0.15 -0.38 -0.04 2.34 2.11 1v8hA1 LYS 83 H 0.06 0.17 0.17 -0.55 8.42 8.26 1v8hA1 LYS 83 HA 0.05 0.12 0.71 -0.75 4.32 4.44 1v8hA1 LYS 83 HB2 0.12 -0.01 0.02 -0.04 1.87 1.96 1v8hA1 LYS 83 HB3 0.06 0.08 0.08 -0.04 1.79 1.97 1v8hA1 LYS 83 HG2 0.04 -0.03 -0.67 -0.04 1.46 0.76 1v8hA1 LYS 83 HG3 0.05 0.00 -0.08 -0.04 1.46 1.38 1v8hA1 LYS 83 HD2 0.02 -0.02 0.05 -0.04 1.69 1.71 1v8hA1 LYS 83 HD3 0.03 0.03 0.16 -0.04 1.68 1.86 1v8hA1 LYS 83 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1v8hA1 LYS 83 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1v8hA1 ALA 84 H 0.04 0.08 0.12 -0.55 8.40 8.09 1v8hA1 ALA 84 HA 0.09 0.15 0.54 -0.75 4.34 4.36 1v8hA1 ALA 84 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 1v8hA1 GLY 85 H 0.06 0.55 0.41 -0.55 8.43 8.91 1v8hA1 GLY 85 HA2 -0.25 0.03 0.38 -0.51 4.01 3.66 1v8hA1 GLY 85 HA3 -0.71 0.10 0.43 -0.51 4.01 3.31 1v8hA1 THR 86 H -0.54 0.14 0.23 -0.55 8.28 7.55 1v8hA1 THR 86 HA -0.03 0.22 1.21 -0.75 4.39 5.02 1v8hA1 THR 86 HB -0.15 -0.06 0.10 -0.04 4.32 4.16 1v8hA1 THR 86 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 1v8hA1 PHE 87 H 0.26 0.72 0.40 -0.55 8.34 9.15 1v8hA1 PHE 87 HA 0.15 0.31 1.00 -0.75 4.62 5.33 1v8hA1 PHE 87 HB2 0.12 0.04 0.18 -0.04 3.15 3.45 1v8hA1 PHE 87 HB3 0.09 -0.01 -0.06 -0.04 3.06 3.04 1v8hA1 PHE 87 HD2 0.07 0.07 -0.11 -0.04 7.28 7.27 1v8hA1 PHE 87 HE2 -0.54 0.01 -0.17 -0.04 7.38 6.63 1v8hA1 PHE 87 HZ -0.58 0.00 -0.17 -0.04 7.32 6.53 1v8hA1 THR 88 H 0.22 0.65 0.37 -0.55 8.28 8.97 1v8hA1 THR 88 HA 0.10 0.26 1.04 -0.75 4.39 5.04 1v8hA1 THR 88 HB 0.05 -0.09 0.08 -0.04 4.32 4.33 1v8hA1 THR 88 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1v8hA1 ILE 89 H 0.09 0.76 0.35 -0.55 8.25 8.90 1v8hA1 ILE 89 HA 0.11 0.33 1.20 -0.75 4.18 5.07 1v8hA1 ILE 89 HB 0.09 -0.07 0.00 -0.04 1.89 1.88 1v8hA1 ILE 89 HG12 0.06 0.02 -0.22 -0.04 1.49 1.30 1v8hA1 ILE 89 HG13 0.07 0.01 -0.31 -0.04 1.21 0.95 1v8hA1 ILE 89 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 1v8hA1 ILE 89 HD13 0.12 -0.01 -0.31 -0.04 0.88 0.63 1v8hA1 LYS 90 H 0.09 0.66 0.36 -0.55 8.42 8.98 1v8hA1 LYS 90 HA 0.01 0.27 1.13 -0.75 4.32 4.97 1v8hA1 LYS 90 HB2 0.06 -0.05 0.15 -0.04 1.87 1.99 1v8hA1 LYS 90 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 1v8hA1 LYS 90 HG2 -0.04 0.04 -0.09 -0.04 1.46 1.33 1v8hA1 LYS 90 HG3 -0.00 -0.05 -0.24 -0.04 1.46 1.12 1v8hA1 LYS 90 HD2 -0.12 -0.02 -0.06 -0.04 1.69 1.45 1v8hA1 LYS 90 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.54 1v8hA1 LYS 90 HE2 -0.14 0.01 -0.08 -0.04 2.99 2.74 1v8hA1 LYS 90 HE3 -0.31 -0.03 -0.11 -0.04 2.99 2.49 1v8hA1 LEU 91 H -0.01 0.74 0.40 -0.55 8.37 8.96 1v8hA1 LEU 91 HA 0.05 0.33 1.17 -0.75 4.35 5.15 1v8hA1 LEU 91 HB2 0.21 -0.09 0.02 -0.04 1.64 1.73 1v8hA1 LEU 91 HB3 0.25 0.02 0.03 -0.04 1.64 1.90 1v8hA1 LEU 91 HG 0.07 0.00 -0.24 -0.04 1.64 1.43 1v8hA1 LEU 91 HD13 0.11 -0.03 -0.39 -0.04 0.93 0.58 1v8hA1 LEU 91 HD23 0.31 0.00 -0.20 -0.04 0.89 0.97 1v8hA1 LYS 92 H 0.08 0.58 0.41 -0.55 8.42 8.93 1v8hA1 LYS 92 HA 0.15 0.34 1.00 -0.75 4.32 5.05 1v8hA1 LYS 92 HB2 0.03 -0.06 0.04 -0.04 1.87 1.85 1v8hA1 LYS 92 HB3 0.04 0.07 0.04 -0.04 1.79 1.89 1v8hA1 LYS 92 HG2 0.03 0.10 -0.02 -0.04 1.46 1.53 1v8hA1 LYS 92 HG3 0.03 -0.07 -0.47 -0.04 1.46 0.91 1v8hA1 LYS 92 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 1v8hA1 LYS 92 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1v8hA1 LYS 92 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 1v8hA1 LYS 92 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.85 1v8hA1 ASP 93 H 0.16 0.52 0.22 -0.55 8.40 8.75 1v8hA1 ASP 93 HA -0.07 0.13 1.09 -0.75 4.63 5.03 1v8hA1 ASP 93 HB2 -0.04 0.00 -0.30 -0.04 2.71 2.34 1v8hA1 ASP 93 HB3 -0.04 0.04 -0.27 -0.04 2.70 2.39 1v8hA1 THR 94 H -0.25 0.48 0.25 -0.55 8.28 8.20 1v8hA1 THR 94 HA -0.14 0.14 0.41 -0.75 4.39 4.04 1v8hA1 THR 94 HB -0.20 0.07 0.06 -0.04 4.32 4.21 1v8hA1 THR 94 HG23 -0.85 0.07 0.02 -0.04 1.22 0.42 1v8hA1 ASP 95 H -0.00 -0.06 -0.31 -0.55 8.40 7.48 1v8hA1 ASP 95 HA -0.00 0.22 0.69 -0.75 4.63 4.79 1v8hA1 ASP 95 HB2 0.05 -0.13 0.05 -0.04 2.71 2.63 1v8hA1 ASP 95 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1v8hA1 GLY 96 H 0.03 0.36 -0.21 -0.55 8.43 8.05 1v8hA1 GLY 96 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1v8hA1 GLY 96 HA3 0.02 0.18 0.74 -0.51 4.01 4.44 1v8hA1 ASP 97 H 0.11 -0.13 -0.11 -0.55 8.40 7.72 1v8hA1 ASP 97 HA 0.08 0.16 0.51 -0.75 4.63 4.63 1v8hA1 ASP 97 HB2 0.15 0.00 0.01 -0.04 2.71 2.83 1v8hA1 ASP 97 HB3 0.38 -0.09 -0.04 -0.04 2.70 2.90 1v8hA1 THR 98 H -0.02 0.18 0.24 -0.55 8.28 8.13 1v8hA1 THR 98 HA -0.06 0.30 1.15 -0.75 4.39 5.03 1v8hA1 THR 98 HB -0.12 0.07 0.15 -0.04 4.32 4.39 1v8hA1 THR 98 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1v8hA1 GLY 99 H -0.31 0.64 0.41 -0.55 8.43 8.62 1v8hA1 GLY 99 HA2 -0.56 0.20 0.80 -0.51 4.01 3.95 1v8hA1 GLY 99 HA3 -0.77 0.03 0.30 -0.51 4.01 3.06 1v8hA1 GLU 100 H -0.11 0.33 0.22 -0.55 8.60 8.49 1v8hA1 GLU 100 HA -0.01 0.36 0.87 -0.75 4.29 4.76 1v8hA1 GLU 100 HB2 -0.06 0.01 -0.10 -0.04 2.09 1.89 1v8hA1 GLU 100 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 1v8hA1 GLU 100 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1v8hA1 GLU 100 HG3 -0.01 0.13 0.08 -0.04 2.34 2.49 1v8hA1 ALA 101 H 0.04 0.53 0.37 -0.55 8.40 8.79 1v8hA1 ALA 101 HA 0.03 0.16 0.72 -0.75 4.34 4.50 1v8hA1 ALA 101 HB3 0.07 0.01 -0.18 -0.04 1.41 1.27 1v8hA1 SER 102 H 0.05 0.29 0.28 -0.55 8.46 8.54 1v8hA1 SER 102 HA 0.11 0.28 0.92 -0.75 4.49 5.04 1v8hA1 SER 102 HB2 0.03 0.00 0.04 -0.04 3.95 3.99 1v8hA1 SER 102 HB3 0.05 0.02 0.10 -0.04 3.93 4.06 1v8hA1 VAL 103 H 0.17 0.55 0.32 -0.55 8.24 8.72 1v8hA1 VAL 103 HA 0.08 0.09 0.63 -0.75 4.13 4.18 1v8hA1 VAL 103 HB 0.10 0.13 -0.20 -0.04 2.12 2.11 1v8hA1 VAL 103 HG13 0.18 -0.02 -0.22 -0.04 0.97 0.88 1v8hA1 VAL 103 HG23 0.08 0.02 -0.01 -0.04 0.95 1.00 1v8hA1 LYS 104 H 0.07 0.17 0.18 -0.55 8.42 8.28 1v8hA1 LYS 104 HA 0.08 0.10 1.01 -0.75 4.32 4.76 1v8hA1 LYS 104 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1v8hA1 LYS 104 HB3 0.02 0.07 -0.04 -0.04 1.79 1.79 1v8hA1 LYS 104 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1v8hA1 LYS 104 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 1v8hA1 LYS 104 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1v8hA1 LYS 104 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1v8hA1 LYS 104 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1v8hA1 LYS 104 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.91 1v8hA1 LEU 105 H 0.12 0.84 0.47 -0.55 8.37 9.25 1v8hA1 LEU 105 HA 0.02 0.21 0.85 -0.75 4.35 4.67 1v8hA1 LEU 105 HB2 0.27 -0.00 -0.01 -0.04 1.64 1.86 1v8hA1 LEU 105 HB3 0.22 -0.03 0.21 -0.04 1.64 2.00 1v8hA1 LEU 105 HG -0.03 -0.07 -0.46 -0.04 1.64 1.03 1v8hA1 LEU 105 HD13 -0.49 0.02 -0.13 -0.04 0.93 0.29 1v8hA1 LEU 105 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1v8hA1 GLU 106 H -0.03 0.39 0.19 -0.55 8.60 8.60 1v8hA1 GLU 106 HA -0.00 0.03 0.81 -0.75 4.29 4.37 1v8hA1 GLU 106 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1v8hA1 GLU 106 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 1v8hA1 GLU 106 HG2 -0.00 -0.00 -0.10 -0.04 2.34 2.20 1v8hA1 GLU 106 HG3 0.01 -0.03 -0.36 -0.04 2.34 1.91 1v8hA1 LEU 107 H -0.01 0.03 -0.02 -0.55 8.37 7.82 1v8hA1 LEU 107 HA -0.03 0.65 0.52 -0.75 4.35 4.74 1v8hA1 LEU 107 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 1v8hA1 LEU 107 HB3 0.00 -0.10 0.01 -0.04 1.64 1.51 1v8hA1 LEU 107 HG 0.01 -0.07 -0.29 -0.04 1.64 1.25 1v8hA1 LEU 107 HD13 0.02 -0.03 -0.34 -0.04 0.93 0.54 1v8hA1 LEU 107 HD23 -0.03 0.03 -0.53 -0.04 0.89 0.31