============================================================================= 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 15.857 40.866 25.222 -99.200 -91.000 PHE 19 1.000 14.891 24.120 9.270 -99.200 -91.000 HIS 27 0.900 11.734 41.349 28.054 -99.200 -91.000 TYR 46 0.840 5.072 45.574 25.127 -99.200 -91.000 TYR 53 0.840 17.817 39.908 10.101 -99.200 -91.000 PHE 54 1.000 19.345 29.848 5.914 -99.200 -91.000 TYR 74 0.840 9.025 35.501 20.632 -99.200 -91.000 PHE 76 1.000 9.421 32.672 13.946 -99.200 -91.000 PHE 78 1.000 12.341 29.461 8.853 -99.200 -91.000 PHE 86 1.000 17.390 29.505 10.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v8hB1 PRO 2 HA -0.05 -0.00 0.36 -0.51 4.44 4.24 1v8hB1 PRO 2 HB2 -0.04 -0.05 -0.05 -0.04 2.28 2.10 1v8hB1 PRO 2 HB3 -0.12 0.04 0.08 -0.04 2.02 1.98 1v8hB1 PRO 2 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1v8hB1 PRO 2 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.00 1v8hB1 PRO 2 HD2 0.01 -0.01 0.07 -0.04 3.68 3.71 1v8hB1 PRO 2 HD3 0.01 -0.01 0.07 -0.04 3.65 3.68 1v8hB1 PHE 3 H -0.57 0.54 0.27 -0.55 8.34 8.02 1v8hB1 PHE 3 HA 0.03 0.16 1.00 -0.75 4.62 5.06 1v8hB1 PHE 3 HB2 0.09 0.29 0.16 -0.04 3.15 3.65 1v8hB1 PHE 3 HB3 0.05 -0.04 0.00 -0.04 3.06 3.04 1v8hB1 PHE 3 HD2 0.13 0.04 -0.26 -0.04 7.28 7.15 1v8hB1 PHE 3 HE2 0.11 0.00 -0.43 -0.04 7.38 7.01 1v8hB1 PHE 3 HZ 0.05 -0.05 -0.46 -0.04 7.32 6.82 1v8hB1 ARG 4 H 0.17 0.12 0.19 -0.55 8.46 8.40 1v8hB1 ARG 4 HA 0.06 0.05 0.45 -0.75 4.34 4.14 1v8hB1 ARG 4 HB2 0.08 0.02 0.17 -0.04 1.90 2.12 1v8hB1 ARG 4 HB3 0.11 -0.06 0.14 -0.04 1.80 1.94 1v8hB1 ARG 4 HG2 0.07 0.03 -0.17 -0.04 1.67 1.55 1v8hB1 ARG 4 HG3 0.05 0.03 0.07 -0.04 1.67 1.77 1v8hB1 ARG 4 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1v8hB1 ARG 4 HD3 0.04 0.01 -0.03 -0.04 3.22 3.21 1v8hB1 THR 5 H 0.05 0.27 0.30 -0.55 8.28 8.37 1v8hB1 THR 5 HA 0.15 0.30 0.97 -0.75 4.39 5.06 1v8hB1 THR 5 HB 0.04 0.00 -0.14 -0.04 4.32 4.19 1v8hB1 THR 5 HG23 0.14 -0.00 -0.27 -0.04 1.22 1.04 1v8hB1 ILE 6 H 0.10 0.68 0.32 -0.55 8.25 8.80 1v8hB1 ILE 6 HA 0.06 0.14 0.94 -0.75 4.18 4.57 1v8hB1 ILE 6 HB 0.06 -0.02 0.04 -0.04 1.89 1.93 1v8hB1 ILE 6 HG12 0.04 0.06 0.01 -0.04 1.49 1.57 1v8hB1 ILE 6 HG13 0.06 -0.10 -0.52 -0.04 1.21 0.61 1v8hB1 ILE 6 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1v8hB1 ILE 6 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 1v8hB1 ALA 7 H 0.07 0.21 0.19 -0.55 8.40 8.32 1v8hB1 ALA 7 HA 0.09 0.37 1.10 -0.75 4.34 5.14 1v8hB1 ALA 7 HB3 0.08 -0.01 -0.14 -0.04 1.41 1.30 1v8hB1 ARG 8 H 0.06 0.64 0.38 -0.55 8.46 8.99 1v8hB1 ARG 8 HA 0.05 0.13 0.77 -0.75 4.34 4.54 1v8hB1 ARG 8 HB2 0.04 0.02 0.09 -0.04 1.90 2.00 1v8hB1 ARG 8 HB3 0.04 0.03 -0.17 -0.04 1.80 1.66 1v8hB1 ARG 8 HG2 0.05 0.03 -0.04 -0.04 1.67 1.67 1v8hB1 ARG 8 HG3 0.05 -0.00 -0.27 -0.04 1.67 1.40 1v8hB1 ARG 8 HD2 0.03 0.00 -0.14 -0.04 3.22 3.07 1v8hB1 ARG 8 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1v8hB1 LEU 9 H 0.04 0.19 0.21 -0.55 8.37 8.27 1v8hB1 LEU 9 HA 0.11 0.35 1.09 -0.75 4.35 5.16 1v8hB1 LEU 9 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 1v8hB1 LEU 9 HB3 0.02 0.11 -0.02 -0.04 1.64 1.72 1v8hB1 LEU 9 HG 0.05 -0.13 -0.22 -0.04 1.64 1.31 1v8hB1 LEU 9 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1v8hB1 LEU 9 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1v8hB1 ASN 10 H 0.16 0.58 0.21 -0.55 8.53 8.94 1v8hB1 ASN 10 HA 0.06 -0.11 0.52 -0.75 4.76 4.48 1v8hB1 ASN 10 HB2 0.05 0.03 -0.22 -0.04 2.88 2.70 1v8hB1 ASN 10 HB3 0.07 -0.01 0.09 -0.04 2.79 2.90 1v8hB1 ASN 10 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 1v8hB1 ASN 10 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.66 1v8hB1 PRO 11 HA 0.04 0.07 0.34 -0.51 4.44 4.38 1v8hB1 PRO 11 HB2 0.02 -0.04 -0.17 -0.04 2.28 2.05 1v8hB1 PRO 11 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1v8hB1 PRO 11 HG2 0.05 -0.02 -0.11 -0.04 2.03 1.91 1v8hB1 PRO 11 HG3 0.06 0.05 0.04 -0.04 2.03 2.13 1v8hB1 PRO 11 HD2 0.18 0.14 0.39 -0.04 3.68 4.35 1v8hB1 PRO 11 HD3 0.09 0.12 0.25 -0.04 3.65 4.07 1v8hB1 ALA 12 H 0.02 0.09 0.11 -0.55 8.40 8.07 1v8hB1 ALA 12 HA 0.01 0.15 0.41 -0.75 4.34 4.15 1v8hB1 ALA 12 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 1v8hB1 LYS 13 H -0.01 -0.00 -0.25 -0.55 8.42 7.61 1v8hB1 LYS 13 HA -0.05 0.32 0.90 -0.75 4.32 4.74 1v8hB1 LYS 13 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 1v8hB1 LYS 13 HB3 -0.01 0.05 0.05 -0.04 1.79 1.83 1v8hB1 LYS 13 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.48 1v8hB1 LYS 13 HG3 -0.01 -0.11 -0.28 -0.04 1.46 1.03 1v8hB1 LYS 13 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1v8hB1 LYS 13 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1v8hB1 LYS 13 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1v8hB1 LYS 13 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1v8hB1 PRO 14 HA 0.01 -0.01 0.36 -0.51 4.44 4.30 1v8hB1 PRO 14 HB2 -0.07 -0.00 -0.19 -0.04 2.28 1.97 1v8hB1 PRO 14 HB3 0.09 0.07 -0.09 -0.04 2.02 2.04 1v8hB1 PRO 14 HG2 -0.99 -0.03 -0.15 -0.04 2.03 0.81 1v8hB1 PRO 14 HG3 -0.15 0.09 -0.16 -0.04 2.03 1.76 1v8hB1 PRO 14 HD2 -0.22 0.11 0.01 -0.04 3.68 3.54 1v8hB1 PRO 14 HD3 -0.14 0.27 -0.61 -0.04 3.65 3.12 1v8hB1 LYS 15 H 0.03 0.10 0.14 -0.55 8.42 8.13 1v8hB1 LYS 15 HA 0.01 0.08 0.81 -0.75 4.32 4.47 1v8hB1 LYS 15 HB2 0.03 -0.01 0.09 -0.04 1.87 1.95 1v8hB1 LYS 15 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1v8hB1 LYS 15 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1v8hB1 LYS 15 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1v8hB1 LYS 15 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1v8hB1 LYS 15 HD3 0.01 -0.05 0.08 -0.04 1.68 1.68 1v8hB1 LYS 15 HE2 0.00 0.16 -0.25 -0.04 2.99 2.86 1v8hB1 LYS 15 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1v8hB1 ALA 16 H 0.02 0.08 0.11 -0.55 8.40 8.06 1v8hB1 ALA 16 HA 0.04 0.07 0.29 -0.75 4.34 3.98 1v8hB1 ALA 16 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1v8hB1 GLY 17 H 0.06 0.67 0.27 -0.55 8.43 8.89 1v8hB1 GLY 17 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 1v8hB1 GLY 17 HA3 0.04 0.02 0.50 -0.51 4.01 4.06 1v8hB1 GLU 18 H 0.08 0.52 -0.31 -0.55 8.60 8.35 1v8hB1 GLU 18 HA 0.07 0.09 0.74 -0.75 4.29 4.43 1v8hB1 GLU 18 HB2 0.06 -0.03 0.01 -0.04 2.09 2.08 1v8hB1 GLU 18 HB3 0.09 0.14 0.13 -0.04 1.99 2.30 1v8hB1 GLU 18 HG2 0.13 0.27 -0.18 -0.04 2.34 2.52 1v8hB1 GLU 18 HG3 0.07 -0.06 0.13 -0.04 2.34 2.43 1v8hB1 GLU 19 H 0.07 0.10 0.22 -0.55 8.60 8.44 1v8hB1 GLU 19 HA 0.05 0.22 0.86 -0.75 4.29 4.66 1v8hB1 GLU 19 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1v8hB1 GLU 19 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 1v8hB1 GLU 19 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1v8hB1 GLU 19 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1v8hB1 PHE 20 H -0.26 0.63 0.41 -0.55 8.34 8.57 1v8hB1 PHE 20 HA 0.04 0.21 0.81 -0.75 4.62 4.92 1v8hB1 PHE 20 HB2 0.06 0.03 -0.16 -0.04 3.15 3.04 1v8hB1 PHE 20 HB3 0.06 0.00 -0.25 -0.04 3.06 2.83 1v8hB1 PHE 20 HD2 0.08 0.09 -0.33 -0.04 7.28 7.08 1v8hB1 PHE 20 HE2 0.01 -0.03 -0.37 -0.04 7.38 6.95 1v8hB1 PHE 20 HZ 0.11 -0.01 -0.21 -0.04 7.32 7.17 1v8hB1 ARG 21 H 0.23 0.67 0.29 -0.55 8.46 9.10 1v8hB1 ARG 21 HA -0.02 0.26 1.13 -0.75 4.34 4.96 1v8hB1 ARG 21 HB2 0.01 -0.02 -0.05 -0.04 1.90 1.80 1v8hB1 ARG 21 HB3 0.06 0.00 0.13 -0.04 1.80 1.95 1v8hB1 ARG 21 HG2 0.03 0.02 -0.42 -0.04 1.67 1.26 1v8hB1 ARG 21 HG3 -0.03 -0.02 -0.14 -0.04 1.67 1.43 1v8hB1 ARG 21 HD2 0.00 -0.02 -0.13 -0.04 3.22 3.04 1v8hB1 ARG 21 HD3 -0.04 -0.02 -0.14 -0.04 3.22 2.98 1v8hB1 LEU 22 H 0.12 0.74 0.38 -0.55 8.37 9.06 1v8hB1 LEU 22 HA 0.10 0.26 0.97 -0.75 4.35 4.93 1v8hB1 LEU 22 HB2 -0.12 -0.02 -0.01 -0.04 1.64 1.46 1v8hB1 LEU 22 HB3 0.29 0.00 0.15 -0.04 1.64 2.04 1v8hB1 LEU 22 HG 0.15 0.00 -0.43 -0.04 1.64 1.32 1v8hB1 LEU 22 HD13 -0.15 0.04 -0.09 -0.04 0.93 0.69 1v8hB1 LEU 22 HD23 -0.18 -0.02 -0.17 -0.04 0.89 0.48 1v8hB1 GLN 23 H 0.08 0.71 0.34 -0.55 8.47 9.06 1v8hB1 GLN 23 HA 0.07 0.28 1.09 -0.75 4.36 5.05 1v8hB1 GLN 23 HB2 0.05 -0.04 0.02 -0.04 2.15 2.13 1v8hB1 GLN 23 HB3 0.03 0.02 -0.09 -0.04 2.02 1.94 1v8hB1 GLN 23 HG2 -0.00 0.01 -0.15 -0.04 2.40 2.22 1v8hB1 GLN 23 HG3 0.04 -0.03 -0.37 -0.04 2.39 1.99 1v8hB1 GLN 23 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.81 1v8hB1 GLN 23 HE22 -0.02 -0.00 -0.13 -0.04 7.69 7.50 1v8hB1 VAL 24 H 0.14 0.73 0.33 -0.55 8.24 8.89 1v8hB1 VAL 24 HA 0.14 0.25 1.03 -0.75 4.13 4.79 1v8hB1 VAL 24 HB 0.40 -0.04 0.07 -0.04 2.12 2.51 1v8hB1 VAL 24 HG13 0.24 -0.01 -0.27 -0.04 0.97 0.89 1v8hB1 VAL 24 HG23 0.23 -0.01 -0.28 -0.04 0.95 0.85 1v8hB1 VAL 25 H 0.10 0.66 0.32 -0.55 8.24 8.78 1v8hB1 VAL 25 HA 0.01 0.41 1.13 -0.75 4.13 4.93 1v8hB1 VAL 25 HB 0.05 -0.07 0.06 -0.04 2.12 2.12 1v8hB1 VAL 25 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 1v8hB1 VAL 25 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.72 1v8hB1 ALA 26 H 0.05 0.61 0.16 -0.55 8.40 8.68 1v8hB1 ALA 26 HA 0.20 0.26 1.04 -0.75 4.34 5.08 1v8hB1 ALA 26 HB3 0.30 -0.01 -0.13 -0.04 1.41 1.53 1v8hB1 GLN 27 H 0.21 0.70 0.19 -0.55 8.47 9.02 1v8hB1 GLN 27 HA 0.07 0.10 0.77 -0.75 4.36 4.54 1v8hB1 GLN 27 HB2 0.08 0.01 0.07 -0.04 2.15 2.27 1v8hB1 GLN 27 HB3 0.12 -0.08 0.25 -0.04 2.02 2.28 1v8hB1 GLN 27 HG2 0.03 -0.02 -0.15 -0.04 2.40 2.22 1v8hB1 GLN 27 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 1v8hB1 GLN 27 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 1v8hB1 GLN 27 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1v8hB1 HIS 28 H 0.06 0.25 0.15 -0.55 8.41 8.32 1v8hB1 HIS 28 HA -0.11 0.15 0.57 -0.75 4.63 4.49 1v8hB1 HIS 28 HB2 -0.30 0.10 -0.51 -0.04 3.26 2.51 1v8hB1 HIS 28 HB3 -0.13 -0.00 -0.08 -0.04 3.20 2.95 1v8hB1 HIS 28 HD2 -1.80 0.06 -0.13 -0.04 6.97 5.06 1v8hB1 HIS 28 HE1 -0.09 0.18 -0.41 -0.04 7.75 7.39 1v8hB1 PRO 29 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1v8hB1 PRO 29 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 1v8hB1 PRO 29 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1v8hB1 PRO 29 HG2 -0.12 0.05 0.12 -0.04 2.03 2.04 1v8hB1 PRO 29 HG3 -0.16 0.08 0.07 -0.04 2.03 1.97 1v8hB1 PRO 29 HD2 -1.08 0.10 0.20 -0.04 3.68 2.86 1v8hB1 PRO 29 HD3 -0.27 0.15 0.13 -0.04 3.65 3.62 1v8hB1 ASN 30 H 0.59 0.04 -0.17 -0.55 8.53 8.44 1v8hB1 ASN 30 HA 0.22 -0.06 0.39 -0.75 4.76 4.56 1v8hB1 ASN 30 HB2 0.07 0.09 -0.67 -0.04 2.88 2.32 1v8hB1 ASN 30 HB3 0.05 0.05 -0.07 -0.04 2.79 2.78 1v8hB1 ASN 30 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 1v8hB1 ASN 30 HD22 0.01 0.59 -0.12 -0.04 7.74 8.18 1v8hB1 GLU 31 H 0.13 0.26 -0.07 -0.55 8.60 8.38 1v8hB1 GLU 31 HA 0.05 0.14 0.44 -0.75 4.29 4.16 1v8hB1 GLU 31 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 1v8hB1 GLU 31 HB3 0.05 0.03 -0.08 -0.04 1.99 1.95 1v8hB1 GLU 31 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.17 1v8hB1 GLU 31 HG3 0.02 0.06 -0.04 -0.04 2.34 2.34 1v8hB1 PRO 32 HA -0.06 0.07 0.59 -0.51 4.44 4.53 1v8hB1 PRO 32 HB2 -0.04 0.07 0.08 -0.04 2.28 2.35 1v8hB1 PRO 32 HB3 -0.06 -0.06 0.24 -0.04 2.02 2.10 1v8hB1 PRO 32 HG2 -0.00 -0.36 0.17 -0.04 2.03 1.79 1v8hB1 PRO 32 HG3 -0.01 0.14 0.12 -0.04 2.03 2.25 1v8hB1 PRO 32 HD2 0.02 0.04 0.28 -0.04 3.68 3.98 1v8hB1 PRO 32 HD3 0.01 0.43 0.33 -0.04 3.65 4.38 1v8hB1 GLY 33 H 0.03 0.12 -0.10 -0.55 8.43 7.93 1v8hB1 GLY 33 HA2 0.04 0.28 0.25 -0.51 4.01 4.07 1v8hB1 GLY 33 HA3 0.05 0.15 0.75 -0.51 4.01 4.45 1v8hB1 THR 34 H 0.01 -0.05 -0.05 -0.55 8.28 7.64 1v8hB1 THR 34 HA 0.01 0.26 0.90 -0.75 4.39 4.80 1v8hB1 THR 34 HB -0.00 0.01 0.07 -0.04 4.32 4.36 1v8hB1 THR 34 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.06 1v8hB1 ARG 35 H 0.01 -0.08 0.08 -0.55 8.46 7.92 1v8hB1 ARG 35 HA 0.00 0.16 0.67 -0.75 4.34 4.42 1v8hB1 ARG 35 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 1v8hB1 ARG 35 HB3 0.00 0.09 0.00 -0.04 1.80 1.86 1v8hB1 ARG 35 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 1v8hB1 ARG 35 HG3 0.00 -0.08 0.09 -0.04 1.67 1.64 1v8hB1 ARG 35 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 1v8hB1 ARG 35 HD3 -0.00 0.04 0.03 -0.04 3.22 3.24 1v8hB1 ARG 36 H 0.00 0.21 0.18 -0.55 8.46 8.30 1v8hB1 ARG 36 HA 0.00 0.33 0.76 -0.75 4.34 4.68 1v8hB1 ARG 36 HB2 0.00 -0.03 -0.01 -0.04 1.90 1.82 1v8hB1 ARG 36 HB3 0.00 -0.04 -0.31 -0.04 1.80 1.41 1v8hB1 ARG 36 HG2 0.00 -0.01 -0.36 -0.04 1.67 1.26 1v8hB1 ARG 36 HG3 0.00 0.02 -0.33 -0.04 1.67 1.32 1v8hB1 ARG 36 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1v8hB1 ARG 36 HD3 0.00 0.13 -0.05 -0.04 3.22 3.26 1v8hB1 ASP 37 H 0.00 0.51 0.06 -0.55 8.40 8.42 1v8hB1 ASP 37 HA 0.00 0.18 0.57 -0.75 4.63 4.62 1v8hB1 ASP 37 HB2 0.00 -0.07 0.18 -0.04 2.71 2.79 1v8hB1 ASP 37 HB3 0.00 0.13 0.07 -0.04 2.70 2.86 1v8hB1 ALA 38 H 0.00 0.18 0.15 -0.55 8.40 8.18 1v8hB1 ALA 38 HA 0.00 0.14 0.38 -0.75 4.34 4.10 1v8hB1 ALA 38 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1v8hB1 GLU 39 H 0.00 -0.04 -0.41 -0.55 8.60 7.61 1v8hB1 GLU 39 HA 0.00 0.19 0.59 -0.75 4.29 4.32 1v8hB1 GLU 39 HB2 0.00 -0.09 0.02 -0.04 2.09 1.98 1v8hB1 GLU 39 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 1v8hB1 GLU 39 HG2 0.00 0.03 0.01 -0.04 2.34 2.33 1v8hB1 GLU 39 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 1v8hB1 GLY 40 H 0.00 0.55 -0.40 -0.55 8.43 8.03 1v8hB1 GLY 40 HA2 0.00 0.07 0.19 -0.51 4.01 3.76 1v8hB1 GLY 40 HA3 0.00 0.16 0.58 -0.51 4.01 4.24 1v8hB1 LYS 41 H 0.00 -0.08 -0.29 -0.55 8.42 7.50 1v8hB1 LYS 41 HA 0.00 0.09 0.50 -0.75 4.32 4.16 1v8hB1 LYS 41 HB2 0.00 -0.16 0.09 -0.04 1.87 1.76 1v8hB1 LYS 41 HB3 0.00 0.19 0.02 -0.04 1.79 1.97 1v8hB1 LYS 41 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 1v8hB1 LYS 41 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.26 1v8hB1 LYS 41 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1v8hB1 LYS 41 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1v8hB1 LYS 41 HE2 0.00 0.10 0.00 -0.04 2.99 3.05 1v8hB1 LYS 41 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1v8hB1 LEU 42 H 0.01 0.13 0.18 -0.55 8.37 8.13 1v8hB1 LEU 42 HA 0.01 0.14 0.50 -0.75 4.35 4.24 1v8hB1 LEU 42 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 1v8hB1 LEU 42 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 1v8hB1 LEU 42 HG 0.01 0.03 -0.22 -0.04 1.64 1.42 1v8hB1 LEU 42 HD13 0.01 0.05 -0.19 -0.04 0.93 0.75 1v8hB1 LEU 42 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1v8hB1 ILE 43 H 0.01 0.95 0.26 -0.55 8.25 8.92 1v8hB1 ILE 43 HA 0.01 0.18 0.91 -0.75 4.18 4.53 1v8hB1 ILE 43 HB 0.01 -0.10 0.07 -0.04 1.89 1.83 1v8hB1 ILE 43 HG12 0.01 0.00 -0.09 -0.04 1.49 1.37 1v8hB1 ILE 43 HG13 0.01 0.06 -0.26 -0.04 1.21 0.97 1v8hB1 ILE 43 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1v8hB1 ILE 43 HD13 0.00 -0.04 -0.20 -0.04 0.88 0.61 1v8hB1 PRO 44 HA 0.03 0.00 0.30 -0.51 4.44 4.26 1v8hB1 PRO 44 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1v8hB1 PRO 44 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1v8hB1 PRO 44 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 1v8hB1 PRO 44 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1v8hB1 PRO 44 HD2 0.01 0.04 0.15 -0.04 3.68 3.83 1v8hB1 PRO 44 HD3 0.01 0.32 0.15 -0.04 3.65 4.09 1v8hB1 ALA 45 H 0.06 0.09 0.14 -0.55 8.40 8.13 1v8hB1 ALA 45 HA 0.11 0.01 0.15 -0.75 4.34 3.86 1v8hB1 ALA 45 HB3 0.18 0.02 -0.05 -0.04 1.41 1.51 1v8hB1 LYS 46 H 0.20 0.56 0.01 -0.55 8.42 8.64 1v8hB1 LYS 46 HA -0.01 -0.00 0.46 -0.75 4.32 4.01 1v8hB1 LYS 46 HB2 0.03 0.21 -0.18 -0.04 1.87 1.89 1v8hB1 LYS 46 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 1v8hB1 LYS 46 HG2 0.11 -0.09 -0.14 -0.04 1.46 1.30 1v8hB1 LYS 46 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.38 1v8hB1 LYS 46 HD2 -0.01 0.07 -0.03 -0.04 1.69 1.68 1v8hB1 LYS 46 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1v8hB1 LYS 46 HE2 -0.05 0.05 -0.03 -0.04 2.99 2.92 1v8hB1 LYS 46 HE3 -0.16 -0.04 -0.05 -0.04 2.99 2.71 1v8hB1 TYR 47 H -0.37 0.19 0.12 -0.55 8.29 7.69 1v8hB1 TYR 47 HA -0.03 0.06 0.84 -0.75 4.56 4.68 1v8hB1 TYR 47 HB2 -0.04 0.13 -0.07 -0.04 3.06 3.05 1v8hB1 TYR 47 HB3 0.01 0.06 -0.37 -0.04 2.98 2.64 1v8hB1 TYR 47 HD2 -0.00 0.21 -0.39 -0.04 7.15 6.92 1v8hB1 TYR 47 HE2 0.01 0.11 -0.08 -0.04 6.85 6.85 1v8hB1 ILE 48 H -0.19 0.15 0.07 -0.55 8.25 7.73 1v8hB1 ILE 48 HA -0.18 0.08 0.63 -0.75 4.18 3.96 1v8hB1 ILE 48 HB 0.00 0.02 0.06 -0.04 1.89 1.93 1v8hB1 ILE 48 HG12 -0.48 0.02 -0.19 -0.04 1.49 0.80 1v8hB1 ILE 48 HG13 -1.15 -0.13 -0.07 -0.04 1.21 -0.18 1v8hB1 ILE 48 HG23 0.05 0.03 -0.15 -0.04 0.93 0.81 1v8hB1 ILE 48 HD13 -0.07 0.02 -0.14 -0.04 0.88 0.65 1v8hB1 ASN 49 H -0.03 0.41 0.36 -0.55 8.53 8.72 1v8hB1 ASN 49 HA 0.12 0.42 0.89 -0.75 4.76 5.43 1v8hB1 ASN 49 HB2 0.09 0.05 0.12 -0.04 2.88 3.09 1v8hB1 ASN 49 HB3 -0.01 -0.04 -0.17 -0.04 2.79 2.52 1v8hB1 ASN 49 HD21 -0.05 -0.01 -0.13 -0.04 7.03 6.80 1v8hB1 ASN 49 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 1v8hB1 LEU 50 H 0.01 0.21 0.16 -0.55 8.37 8.21 1v8hB1 LEU 50 HA -0.01 0.29 0.85 -0.75 4.35 4.73 1v8hB1 LEU 50 HB2 0.01 0.10 -0.16 -0.04 1.64 1.55 1v8hB1 LEU 50 HB3 0.02 -0.12 0.06 -0.04 1.64 1.57 1v8hB1 LEU 50 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 1v8hB1 LEU 50 HD13 -0.00 0.03 0.06 -0.04 0.93 0.98 1v8hB1 LEU 50 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 1v8hB1 VAL 51 H -0.06 0.69 0.34 -0.55 8.24 8.66 1v8hB1 VAL 51 HA -0.04 0.20 0.92 -0.75 4.13 4.46 1v8hB1 VAL 51 HB -0.17 -0.09 0.10 -0.04 2.12 1.93 1v8hB1 VAL 51 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.60 1v8hB1 VAL 51 HG23 -0.65 0.00 -0.25 -0.04 0.95 0.01 1v8hB1 GLU 52 H 0.01 0.67 0.28 -0.55 8.60 9.01 1v8hB1 GLU 52 HA -0.15 0.25 1.14 -0.75 4.29 4.77 1v8hB1 GLU 52 HB2 0.14 -0.05 0.18 -0.04 2.09 2.32 1v8hB1 GLU 52 HB3 -0.24 0.01 0.04 -0.04 1.99 1.76 1v8hB1 GLU 52 HG2 -0.04 0.05 -0.09 -0.04 2.34 2.22 1v8hB1 GLU 52 HG3 0.01 -0.05 -0.29 -0.04 2.34 1.97 1v8hB1 VAL 53 H -0.26 0.77 0.32 -0.55 8.24 8.52 1v8hB1 VAL 53 HA 0.04 0.21 1.00 -0.75 4.13 4.62 1v8hB1 VAL 53 HB -0.21 -0.09 0.09 -0.04 2.12 1.87 1v8hB1 VAL 53 HG13 0.12 0.00 -0.24 -0.04 0.97 0.81 1v8hB1 VAL 53 HG23 -0.37 0.01 -0.27 -0.04 0.95 0.28 1v8hB1 TYR 54 H 0.29 0.77 0.40 -0.55 8.29 9.20 1v8hB1 TYR 54 HA 0.05 0.28 1.00 -0.75 4.56 5.14 1v8hB1 TYR 54 HB2 0.02 -0.03 0.10 -0.04 3.06 3.11 1v8hB1 TYR 54 HB3 -0.01 -0.11 -0.23 -0.04 2.98 2.59 1v8hB1 TYR 54 HD2 0.01 0.15 -0.31 -0.04 7.15 6.96 1v8hB1 TYR 54 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1v8hB1 PHE 55 H 0.15 0.80 0.23 -0.55 8.34 8.96 1v8hB1 PHE 55 HA -0.33 0.27 0.94 -0.75 4.62 4.74 1v8hB1 PHE 55 HB2 -0.46 0.00 -0.10 -0.04 3.15 2.55 1v8hB1 PHE 55 HB3 -0.21 0.03 0.11 -0.04 3.06 2.95 1v8hB1 PHE 55 HD2 -1.13 0.01 -0.17 -0.04 7.28 5.94 1v8hB1 PHE 55 HE2 -0.34 -0.01 -0.19 -0.04 7.38 6.80 1v8hB1 PHE 55 HZ -0.17 0.22 -0.33 -0.04 7.32 6.99 1v8hB1 GLU 56 H -0.54 0.51 0.23 -0.55 8.60 8.25 1v8hB1 GLU 56 HA -0.32 0.01 0.39 -0.75 4.29 3.62 1v8hB1 GLU 56 HB2 -0.35 0.16 -0.11 -0.04 2.09 1.76 1v8hB1 GLU 56 HB3 -0.24 0.02 0.26 -0.04 1.99 2.00 1v8hB1 GLU 56 HG2 -1.47 -0.08 -0.00 -0.04 2.34 0.75 1v8hB1 GLU 56 HG3 -0.49 0.10 0.03 -0.04 2.34 1.95 1v8hB1 GLY 57 H -0.06 0.06 -0.29 -0.55 8.43 7.59 1v8hB1 GLY 57 HA2 -0.04 -0.01 0.25 -0.51 4.01 3.70 1v8hB1 GLY 57 HA3 -0.04 0.15 0.50 -0.51 4.01 4.12 1v8hB1 GLU 58 H 0.04 0.48 -0.48 -0.55 8.60 8.10 1v8hB1 GLU 58 HA 0.10 0.14 0.82 -0.75 4.29 4.59 1v8hB1 GLU 58 HB2 0.04 0.01 0.02 -0.04 2.09 2.13 1v8hB1 GLU 58 HB3 0.07 0.09 0.09 -0.04 1.99 2.21 1v8hB1 GLU 58 HG2 0.04 0.08 -0.47 -0.04 2.34 1.95 1v8hB1 GLU 58 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1v8hB1 LYS 59 H 0.05 0.16 0.16 -0.55 8.42 8.23 1v8hB1 LYS 59 HA -0.47 0.13 0.61 -0.75 4.32 3.84 1v8hB1 LYS 59 HB2 -0.17 -0.00 0.11 -0.04 1.87 1.77 1v8hB1 LYS 59 HB3 -0.10 -0.01 0.17 -0.04 1.79 1.81 1v8hB1 LYS 59 HG2 -0.24 -0.00 -0.10 -0.04 1.46 1.07 1v8hB1 LYS 59 HG3 -0.72 0.00 0.01 -0.04 1.46 0.71 1v8hB1 LYS 59 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 1v8hB1 LYS 59 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.51 1v8hB1 LYS 59 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.80 1v8hB1 LYS 59 HE3 -0.19 -0.03 0.04 -0.04 2.99 2.76 1v8hB1 VAL 60 H -0.10 0.62 0.47 -0.55 8.24 8.68 1v8hB1 VAL 60 HA 0.03 0.20 0.97 -0.75 4.13 4.58 1v8hB1 VAL 60 HB 0.21 -0.02 0.09 -0.04 2.12 2.35 1v8hB1 VAL 60 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 1v8hB1 VAL 60 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.80 1v8hB1 ALA 61 H -0.15 0.36 0.28 -0.55 8.40 8.34 1v8hB1 ALA 61 HA -0.10 0.14 0.56 -0.75 4.34 4.19 1v8hB1 ALA 61 HB3 -0.49 0.02 -0.06 -0.04 1.41 0.83 1v8hB1 GLU 62 H -0.07 0.30 0.20 -0.55 8.60 8.48 1v8hB1 GLU 62 HA -0.11 0.35 0.84 -0.75 4.29 4.61 1v8hB1 GLU 62 HB2 -0.10 0.02 -0.09 -0.04 2.09 1.88 1v8hB1 GLU 62 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.83 1v8hB1 GLU 62 HG2 -0.02 -0.03 -0.24 -0.04 2.34 2.01 1v8hB1 GLU 62 HG3 -0.05 0.10 0.13 -0.04 2.34 2.48 1v8hB1 ALA 63 H -0.04 0.60 0.39 -0.55 8.40 8.81 1v8hB1 ALA 63 HA 0.03 0.11 0.63 -0.75 4.34 4.36 1v8hB1 ALA 63 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1v8hB1 ARG 64 H 0.02 0.16 -0.03 -0.55 8.46 8.06 1v8hB1 ARG 64 HA 0.01 0.30 0.69 -0.75 4.34 4.59 1v8hB1 ARG 64 HB2 0.02 -0.09 0.14 -0.04 1.90 1.93 1v8hB1 ARG 64 HB3 0.03 0.07 0.18 -0.04 1.80 2.05 1v8hB1 ARG 64 HG2 0.01 0.14 0.13 -0.04 1.67 1.91 1v8hB1 ARG 64 HG3 0.00 -0.12 -0.27 -0.04 1.67 1.25 1v8hB1 ARG 64 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1v8hB1 ARG 64 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1v8hB1 PRO 65 HA 0.05 0.01 0.38 -0.51 4.44 4.36 1v8hB1 PRO 65 HB2 0.12 0.23 -0.01 -0.04 2.28 2.58 1v8hB1 PRO 65 HB3 0.10 -0.03 0.08 -0.04 2.02 2.13 1v8hB1 PRO 65 HG2 0.13 0.02 -0.14 -0.04 2.03 2.00 1v8hB1 PRO 65 HG3 0.11 -0.03 -0.09 -0.04 2.03 1.99 1v8hB1 PRO 65 HD2 0.02 0.01 -0.36 -0.04 3.68 3.31 1v8hB1 PRO 65 HD3 -0.04 -0.01 -0.59 -0.04 3.65 2.97 1v8hB1 GLY 66 H -0.01 0.05 0.14 -0.55 8.43 8.06 1v8hB1 GLY 66 HA2 0.06 0.19 0.84 -0.51 4.01 4.59 1v8hB1 GLY 66 HA3 -0.08 0.02 0.38 -0.51 4.01 3.83 1v8hB1 PRO 67 HA -0.73 0.06 0.52 -0.51 4.44 3.77 1v8hB1 PRO 67 HB2 -0.24 0.03 0.14 -0.04 2.28 2.17 1v8hB1 PRO 67 HB3 -0.61 0.05 0.14 -0.04 2.02 1.56 1v8hB1 PRO 67 HG2 -0.17 0.03 0.02 -0.04 2.03 1.87 1v8hB1 PRO 67 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 1v8hB1 PRO 67 HD2 -0.16 0.09 0.23 -0.04 3.68 3.79 1v8hB1 PRO 67 HD3 -0.33 0.14 0.16 -0.04 3.65 3.57 1v8hB1 SER 68 H -0.16 0.12 0.18 -0.55 8.46 8.06 1v8hB1 SER 68 HA -0.07 -0.01 0.36 -0.75 4.49 4.03 1v8hB1 SER 68 HB2 -0.08 0.30 0.36 -0.04 3.95 4.49 1v8hB1 SER 68 HB3 -0.05 -0.05 0.20 -0.04 3.93 3.99 1v8hB1 THR 69 H -0.10 0.01 -0.17 -0.55 8.28 7.47 1v8hB1 THR 69 HA -0.03 0.09 0.57 -0.75 4.39 4.26 1v8hB1 THR 69 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 1v8hB1 THR 69 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1v8hB1 SER 70 H -0.03 0.08 0.13 -0.55 8.46 8.08 1v8hB1 SER 70 HA -0.02 0.16 0.76 -0.75 4.49 4.64 1v8hB1 SER 70 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.88 1v8hB1 SER 70 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 1v8hB1 ALA 71 H -0.01 0.05 0.13 -0.55 8.40 8.04 1v8hB1 ALA 71 HA 0.03 0.11 0.31 -0.75 4.34 4.04 1v8hB1 ALA 71 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1v8hB1 ASN 72 H 0.03 0.63 0.34 -0.55 8.53 8.99 1v8hB1 ASN 72 HA 0.03 0.20 0.58 -0.75 4.76 4.81 1v8hB1 ASN 72 HB2 -0.01 0.10 0.10 -0.04 2.88 3.03 1v8hB1 ASN 72 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 1v8hB1 ASN 72 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 1v8hB1 ASN 72 HD22 -0.00 0.07 -0.16 -0.04 7.74 7.61 1v8hB1 PRO 73 HA -0.17 0.08 0.40 -0.51 4.44 4.24 1v8hB1 PRO 73 HB2 -0.70 0.01 -0.09 -0.04 2.28 1.46 1v8hB1 PRO 73 HB3 -0.16 0.11 0.05 -0.04 2.02 1.98 1v8hB1 PRO 73 HG2 -0.09 -0.06 -0.03 -0.04 2.03 1.82 1v8hB1 PRO 73 HG3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1v8hB1 PRO 73 HD2 0.02 0.04 0.14 -0.04 3.68 3.84 1v8hB1 PRO 73 HD3 -0.01 0.19 0.10 -0.04 3.65 3.90 1v8hB1 LEU 74 H -0.32 0.20 0.20 -0.55 8.37 7.90 1v8hB1 LEU 74 HA -0.19 0.33 0.99 -0.75 4.35 4.73 1v8hB1 LEU 74 HB2 -0.10 0.05 -0.02 -0.04 1.64 1.53 1v8hB1 LEU 74 HB3 -0.13 -0.04 0.10 -0.04 1.64 1.52 1v8hB1 LEU 74 HG -0.04 0.00 -0.10 -0.04 1.64 1.46 1v8hB1 LEU 74 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1v8hB1 LEU 74 HD23 -0.08 -0.02 -0.36 -0.04 0.89 0.39 1v8hB1 TYR 75 H -0.02 0.69 0.32 -0.55 8.29 8.74 1v8hB1 TYR 75 HA -0.16 0.15 0.87 -0.75 4.56 4.66 1v8hB1 TYR 75 HB2 0.14 -0.05 0.02 -0.04 3.06 3.13 1v8hB1 TYR 75 HB3 -0.08 0.02 -0.03 -0.04 2.98 2.84 1v8hB1 TYR 75 HD2 0.05 0.02 -0.11 -0.04 7.15 7.07 1v8hB1 TYR 75 HE2 0.05 -0.00 -0.16 -0.04 6.85 6.69 1v8hB1 ALA 76 H -0.38 0.23 0.16 -0.55 8.40 7.87 1v8hB1 ALA 76 HA -0.11 0.40 1.16 -0.75 4.34 5.02 1v8hB1 ALA 76 HB3 -0.12 -0.01 -0.06 -0.04 1.41 1.17 1v8hB1 PHE 77 H 0.04 0.63 0.34 -0.55 8.34 8.80 1v8hB1 PHE 77 HA -0.20 0.13 0.88 -0.75 4.62 4.68 1v8hB1 PHE 77 HB2 -0.10 -0.05 -0.02 -0.04 3.15 2.94 1v8hB1 PHE 77 HB3 -0.49 0.08 -0.02 -0.04 3.06 2.59 1v8hB1 PHE 77 HD2 -0.03 0.05 -0.13 -0.04 7.28 7.13 1v8hB1 PHE 77 HE2 0.03 0.04 -0.23 -0.04 7.38 7.17 1v8hB1 PHE 77 HZ -0.04 -0.02 -0.25 -0.04 7.32 6.97 1v8hB1 LYS 78 H -0.26 0.16 0.18 -0.55 8.42 7.95 1v8hB1 LYS 78 HA -0.26 0.29 1.07 -0.75 4.32 4.67 1v8hB1 LYS 78 HB2 -0.15 -0.04 0.05 -0.04 1.87 1.69 1v8hB1 LYS 78 HB3 -0.20 -0.03 0.14 -0.04 1.79 1.66 1v8hB1 LYS 78 HG2 -0.18 0.07 -0.10 -0.04 1.46 1.20 1v8hB1 LYS 78 HG3 -0.13 0.05 -0.01 -0.04 1.46 1.33 1v8hB1 LYS 78 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1v8hB1 LYS 78 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.50 1v8hB1 LYS 78 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.80 1v8hB1 LYS 78 HE3 -0.09 -0.00 -0.11 -0.04 2.99 2.75 1v8hB1 PHE 79 H -0.51 0.67 0.39 -0.55 8.34 8.34 1v8hB1 PHE 79 HA -0.22 0.17 0.79 -0.75 4.62 4.60 1v8hB1 PHE 79 HB2 -1.45 -0.01 -0.08 -0.04 3.15 1.58 1v8hB1 PHE 79 HB3 -0.31 0.02 -0.03 -0.04 3.06 2.70 1v8hB1 PHE 79 HD2 -0.21 0.00 -0.09 -0.04 7.28 6.94 1v8hB1 PHE 79 HE2 -0.08 0.03 -0.13 -0.04 7.38 7.17 1v8hB1 PHE 79 HZ -0.13 -0.05 -0.24 -0.04 7.32 6.87 1v8hB1 LYS 80 H 0.05 0.19 0.10 -0.55 8.42 8.20 1v8hB1 LYS 80 HA 0.06 0.21 0.82 -0.75 4.32 4.66 1v8hB1 LYS 80 HB2 0.01 -0.01 -0.06 -0.04 1.87 1.77 1v8hB1 LYS 80 HB3 0.04 -0.04 0.04 -0.04 1.79 1.80 1v8hB1 LYS 80 HG2 0.07 0.06 -0.41 -0.04 1.46 1.14 1v8hB1 LYS 80 HG3 0.06 0.07 -0.29 -0.04 1.46 1.26 1v8hB1 LYS 80 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1v8hB1 LYS 80 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.53 1v8hB1 LYS 80 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1v8hB1 LYS 80 HE3 0.03 0.24 0.02 -0.04 2.99 3.24 1v8hB1 ALA 81 H 0.29 0.78 0.04 -0.55 8.40 8.96 1v8hB1 ALA 81 HA 0.29 0.01 0.36 -0.75 4.34 4.25 1v8hB1 ALA 81 HB3 0.14 0.01 -0.09 -0.04 1.41 1.43 1v8hB1 GLU 82 H 0.05 0.17 0.13 -0.55 8.60 8.40 1v8hB1 GLU 82 HA 0.05 0.14 0.88 -0.75 4.29 4.61 1v8hB1 GLU 82 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 1v8hB1 GLU 82 HB3 0.04 -0.03 0.21 -0.04 1.99 2.17 1v8hB1 GLU 82 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 1v8hB1 GLU 82 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 1v8hB1 LYS 83 H 0.08 0.14 0.15 -0.55 8.42 8.23 1v8hB1 LYS 83 HA 0.05 0.16 0.92 -0.75 4.32 4.70 1v8hB1 LYS 83 HB2 0.12 0.01 0.08 -0.04 1.87 2.04 1v8hB1 LYS 83 HB3 0.05 0.06 0.12 -0.04 1.79 1.98 1v8hB1 LYS 83 HG2 0.05 -0.11 -0.15 -0.04 1.46 1.22 1v8hB1 LYS 83 HG3 0.04 0.02 0.01 -0.04 1.46 1.49 1v8hB1 LYS 83 HD2 0.02 0.00 0.04 -0.04 1.69 1.72 1v8hB1 LYS 83 HD3 0.03 0.09 -0.05 -0.04 1.68 1.71 1v8hB1 LYS 83 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1v8hB1 LYS 83 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1v8hB1 ALA 84 H 0.04 0.07 0.13 -0.55 8.40 8.09 1v8hB1 ALA 84 HA 0.08 0.14 0.58 -0.75 4.34 4.38 1v8hB1 ALA 84 HB3 0.01 -0.00 0.18 -0.04 1.41 1.55 1v8hB1 GLY 85 H 0.05 0.53 0.38 -0.55 8.43 8.85 1v8hB1 GLY 85 HA2 -0.23 0.04 0.36 -0.51 4.01 3.67 1v8hB1 GLY 85 HA3 -0.62 0.08 0.40 -0.51 4.01 3.36 1v8hB1 THR 86 H -0.52 0.14 0.20 -0.55 8.28 7.55 1v8hB1 THR 86 HA -0.04 0.19 1.19 -0.75 4.39 4.97 1v8hB1 THR 86 HB -0.16 -0.06 0.11 -0.04 4.32 4.17 1v8hB1 THR 86 HG23 -0.00 0.02 -0.23 -0.04 1.22 0.97 1v8hB1 PHE 87 H 0.26 0.64 0.32 -0.55 8.34 9.02 1v8hB1 PHE 87 HA 0.14 0.35 1.04 -0.75 4.62 5.40 1v8hB1 PHE 87 HB2 0.10 0.11 0.23 -0.04 3.15 3.56 1v8hB1 PHE 87 HB3 0.10 -0.02 -0.04 -0.04 3.06 3.07 1v8hB1 PHE 87 HD2 0.09 0.09 -0.09 -0.04 7.28 7.32 1v8hB1 PHE 87 HE2 -0.39 0.01 -0.17 -0.04 7.38 6.79 1v8hB1 PHE 87 HZ -0.75 -0.00 -0.15 -0.04 7.32 6.37 1v8hB1 THR 88 H 0.22 0.53 0.30 -0.55 8.28 8.77 1v8hB1 THR 88 HA 0.12 0.29 0.99 -0.75 4.39 5.03 1v8hB1 THR 88 HB 0.05 0.00 0.10 -0.04 4.32 4.43 1v8hB1 THR 88 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1v8hB1 ILE 89 H 0.11 0.81 0.34 -0.55 8.25 8.97 1v8hB1 ILE 89 HA 0.18 0.36 1.26 -0.75 4.18 5.22 1v8hB1 ILE 89 HB 0.11 -0.08 0.02 -0.04 1.89 1.90 1v8hB1 ILE 89 HG12 0.11 0.01 -0.21 -0.04 1.49 1.36 1v8hB1 ILE 89 HG13 0.13 0.02 -0.30 -0.04 1.21 1.03 1v8hB1 ILE 89 HG23 0.09 0.01 -0.25 -0.04 0.93 0.74 1v8hB1 ILE 89 HD13 0.14 -0.02 -0.32 -0.04 0.88 0.63 1v8hB1 LYS 90 H 0.17 0.67 0.35 -0.55 8.42 9.06 1v8hB1 LYS 90 HA 0.04 0.31 1.17 -0.75 4.32 5.09 1v8hB1 LYS 90 HB2 0.18 -0.04 0.16 -0.04 1.87 2.13 1v8hB1 LYS 90 HB3 0.05 0.05 0.05 -0.04 1.79 1.90 1v8hB1 LYS 90 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 1v8hB1 LYS 90 HG3 0.09 -0.06 -0.29 -0.04 1.46 1.15 1v8hB1 LYS 90 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1v8hB1 LYS 90 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 1v8hB1 LYS 90 HE2 -0.20 -0.00 -0.06 -0.04 2.99 2.69 1v8hB1 LYS 90 HE3 -0.12 -0.00 -0.07 -0.04 2.99 2.75 1v8hB1 LEU 91 H 0.01 0.90 0.41 -0.55 8.37 9.14 1v8hB1 LEU 91 HA 0.08 0.36 1.12 -0.75 4.35 5.16 1v8hB1 LEU 91 HB2 0.15 -0.11 0.08 -0.04 1.64 1.73 1v8hB1 LEU 91 HB3 0.34 0.01 0.03 -0.04 1.64 1.98 1v8hB1 LEU 91 HG 0.10 0.00 -0.13 -0.04 1.64 1.57 1v8hB1 LEU 91 HD13 0.10 -0.07 -0.44 -0.04 0.93 0.48 1v8hB1 LEU 91 HD23 0.36 -0.00 -0.20 -0.04 0.89 1.00 1v8hB1 LYS 92 H 0.10 0.55 0.38 -0.55 8.42 8.90 1v8hB1 LYS 92 HA 0.18 0.34 0.83 -0.75 4.32 4.93 1v8hB1 LYS 92 HB2 0.05 0.01 -0.17 -0.04 1.87 1.72 1v8hB1 LYS 92 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 1v8hB1 LYS 92 HG2 0.04 0.08 -0.02 -0.04 1.46 1.52 1v8hB1 LYS 92 HG3 0.07 0.14 0.01 -0.04 1.46 1.64 1v8hB1 LYS 92 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1v8hB1 LYS 92 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1v8hB1 LYS 92 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 1v8hB1 LYS 92 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.85 1v8hB1 ASP 93 H 0.17 0.52 0.17 -0.55 8.40 8.72 1v8hB1 ASP 93 HA -0.08 0.17 1.12 -0.75 4.63 5.08 1v8hB1 ASP 93 HB2 -0.11 0.03 -0.23 -0.04 2.71 2.35 1v8hB1 ASP 93 HB3 -0.14 0.02 -0.25 -0.04 2.70 2.30 1v8hB1 THR 94 H -0.25 0.35 0.22 -0.55 8.28 8.05 1v8hB1 THR 94 HA -0.15 0.14 0.33 -0.75 4.39 3.96 1v8hB1 THR 94 HB -0.21 0.06 0.08 -0.04 4.32 4.21 1v8hB1 THR 94 HG23 -0.85 0.07 0.00 -0.04 1.22 0.40 1v8hB1 ASP 95 H -0.01 -0.05 -0.42 -0.55 8.40 7.37 1v8hB1 ASP 95 HA -0.01 0.27 0.91 -0.75 4.63 5.05 1v8hB1 ASP 95 HB2 0.04 -0.11 0.01 -0.04 2.71 2.61 1v8hB1 ASP 95 HB3 0.02 0.05 0.12 -0.04 2.70 2.85 1v8hB1 GLY 96 H 0.02 0.54 -0.21 -0.55 8.43 8.23 1v8hB1 GLY 96 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 1v8hB1 GLY 96 HA3 0.02 0.12 0.45 -0.51 4.01 4.09 1v8hB1 ASP 97 H 0.10 -0.11 -0.42 -0.55 8.40 7.42 1v8hB1 ASP 97 HA 0.09 0.15 0.60 -0.75 4.63 4.72 1v8hB1 ASP 97 HB2 0.14 0.01 -0.00 -0.04 2.71 2.82 1v8hB1 ASP 97 HB3 0.35 -0.10 -0.07 -0.04 2.70 2.83 1v8hB1 THR 98 H 0.01 0.17 0.23 -0.55 8.28 8.13 1v8hB1 THR 98 HA -0.00 0.32 1.12 -0.75 4.39 5.07 1v8hB1 THR 98 HB -0.09 0.06 0.12 -0.04 4.32 4.37 1v8hB1 THR 98 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1v8hB1 GLY 99 H -0.31 0.64 0.34 -0.55 8.43 8.56 1v8hB1 GLY 99 HA2 -0.55 0.16 0.64 -0.51 4.01 3.75 1v8hB1 GLY 99 HA3 -0.79 0.06 0.39 -0.51 4.01 3.17 1v8hB1 GLU 100 H -0.12 0.28 0.21 -0.55 8.60 8.41 1v8hB1 GLU 100 HA -0.01 0.39 0.90 -0.75 4.29 4.82 1v8hB1 GLU 100 HB2 -0.05 -0.02 -0.11 -0.04 2.09 1.87 1v8hB1 GLU 100 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1v8hB1 GLU 100 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.14 1v8hB1 GLU 100 HG3 0.00 0.24 0.16 -0.04 2.34 2.71 1v8hB1 ALA 101 H 0.05 0.54 0.36 -0.55 8.40 8.80 1v8hB1 ALA 101 HA 0.03 0.14 0.60 -0.75 4.34 4.35 1v8hB1 ALA 101 HB3 0.07 0.02 -0.15 -0.04 1.41 1.31 1v8hB1 SER 102 H 0.05 0.26 0.26 -0.55 8.46 8.49 1v8hB1 SER 102 HA 0.11 0.30 0.86 -0.75 4.49 5.00 1v8hB1 SER 102 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1v8hB1 SER 102 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 1v8hB1 VAL 103 H 0.17 0.52 0.28 -0.55 8.24 8.66 1v8hB1 VAL 103 HA 0.08 0.08 0.49 -0.75 4.13 4.02 1v8hB1 VAL 103 HB 0.09 0.12 -0.14 -0.04 2.12 2.14 1v8hB1 VAL 103 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 1v8hB1 VAL 103 HG23 0.07 0.02 -0.02 -0.04 0.95 0.98 1v8hB1 LYS 104 H 0.06 0.16 0.15 -0.55 8.42 8.24 1v8hB1 LYS 104 HA 0.07 0.06 0.86 -0.75 4.32 4.55 1v8hB1 LYS 104 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1v8hB1 LYS 104 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 1v8hB1 LYS 104 HG2 0.03 -0.06 0.03 -0.04 1.46 1.43 1v8hB1 LYS 104 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1v8hB1 LYS 104 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 1v8hB1 LYS 104 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.50 1v8hB1 LYS 104 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1v8hB1 LYS 104 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1v8hB1 LEU 105 H 0.10 0.75 0.45 -0.55 8.37 9.13 1v8hB1 LEU 105 HA 0.01 0.22 0.93 -0.75 4.35 4.75 1v8hB1 LEU 105 HB2 0.25 -0.00 0.01 -0.04 1.64 1.86 1v8hB1 LEU 105 HB3 0.20 -0.06 0.22 -0.04 1.64 1.96 1v8hB1 LEU 105 HG -0.04 -0.06 -0.33 -0.04 1.64 1.17 1v8hB1 LEU 105 HD13 -0.52 0.02 -0.11 -0.04 0.93 0.28 1v8hB1 LEU 105 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.70 1v8hB1 GLU 106 H -0.02 0.35 0.13 -0.55 8.60 8.51 1v8hB1 GLU 106 HA -0.00 0.07 0.90 -0.75 4.29 4.51 1v8hB1 GLU 106 HB2 -0.01 0.03 0.08 -0.04 2.09 2.16 1v8hB1 GLU 106 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1v8hB1 GLU 106 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.13 1v8hB1 GLU 106 HG3 0.00 0.02 -0.25 -0.04 2.34 2.06 1v8hB1 LEU 107 H -0.01 0.08 -0.00 -0.55 8.37 7.89 1v8hB1 LEU 107 HA -0.03 0.59 0.57 -0.75 4.35 4.73 1v8hB1 LEU 107 HB2 0.00 -0.05 0.03 -0.04 1.64 1.59 1v8hB1 LEU 107 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.54 1v8hB1 LEU 107 HG 0.00 -0.11 -0.30 -0.04 1.64 1.20 1v8hB1 LEU 107 HD13 0.03 -0.04 -0.37 -0.04 0.93 0.51 1v8hB1 LEU 107 HD23 -0.04 0.04 -0.52 -0.04 0.89 0.33