============================================================================= 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 11 1.000 -3.878 5.673 9.457 -99.200 -91.000 PHE 19 1.000 -11.862 12.937 4.602 -99.200 -91.000 TYR 25 0.840 -2.851 -3.054 2.302 -99.200 -91.000 PHE 34 1.000 1.096 -1.790 -0.302 -99.200 -91.000 TYR 54 0.840 3.594 11.215 1.626 -99.200 -91.000 PHE 60 1.000 8.757 10.609 -1.309 -99.200 -91.000 TYR 61 0.840 10.738 8.652 6.364 -99.200 -91.000 TYR 74 0.840 11.030 0.560 -0.420 -99.200 -91.000 HIS 83 0.900 -1.504 10.735 -1.455 -99.200 -91.000 HIS 87 0.900 1.281 8.643 -12.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v6eA10 GLY 1 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1v6eA10 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.61 1v6eA10 SER 2 H -0.00 0.28 0.16 -0.55 8.46 8.35 1v6eA10 SER 2 HA -0.00 0.10 0.56 -0.75 4.49 4.39 1v6eA10 SER 2 HB2 0.00 0.09 -0.18 -0.04 3.95 3.82 1v6eA10 SER 2 HB3 0.00 -0.05 -0.09 -0.04 3.93 3.75 1v6eA10 SER 3 H -0.00 0.17 0.17 -0.55 8.46 8.25 1v6eA10 SER 3 HA -0.00 0.22 0.96 -0.75 4.49 4.92 1v6eA10 SER 3 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1v6eA10 SER 3 HB3 -0.00 0.00 0.01 -0.04 3.93 3.89 1v6eA10 GLY 4 H -0.01 0.05 0.08 -0.55 8.43 8.01 1v6eA10 GLY 4 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1v6eA10 GLY 4 HA3 -0.00 0.23 0.89 -0.51 4.01 4.61 1v6eA10 SER 5 H -0.01 0.09 0.16 -0.55 8.46 8.15 1v6eA10 SER 5 HA -0.01 0.10 0.59 -0.75 4.49 4.41 1v6eA10 SER 5 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 1v6eA10 SER 5 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.88 1v6eA10 SER 6 H -0.01 0.12 0.01 -0.55 8.46 8.04 1v6eA10 SER 6 HA -0.01 0.00 0.42 -0.75 4.49 4.14 1v6eA10 SER 6 HB2 -0.01 0.00 -0.19 -0.04 3.95 3.71 1v6eA10 SER 6 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1v6eA10 GLY 7 H -0.02 0.10 0.03 -0.55 8.43 7.99 1v6eA10 GLY 7 HA2 -0.01 0.08 0.88 -0.51 4.01 4.45 1v6eA10 GLY 7 HA3 -0.02 -0.05 0.21 -0.51 4.01 3.64 1v6eA10 VAL 8 H 0.00 0.31 0.27 -0.55 8.24 8.28 1v6eA10 VAL 8 HA 0.00 0.12 0.80 -0.75 4.13 4.30 1v6eA10 VAL 8 HB 0.02 -0.01 -0.19 -0.04 2.12 1.89 1v6eA10 VAL 8 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1v6eA10 VAL 8 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.85 1v6eA10 MET 9 H 0.01 0.16 0.14 -0.55 8.47 8.23 1v6eA10 MET 9 HA -0.03 0.16 0.63 -0.75 4.52 4.53 1v6eA10 MET 9 HB2 -0.01 -0.03 0.17 -0.04 2.15 2.24 1v6eA10 MET 9 HB3 -0.02 0.04 0.09 -0.04 2.03 2.10 1v6eA10 MET 9 HG2 -0.10 0.12 -0.00 -0.04 2.63 2.60 1v6eA10 MET 9 HG3 -0.05 -0.04 -0.02 -0.04 2.56 2.41 1v6eA10 MET 9 HE3 -0.07 -0.00 -0.05 -0.04 2.10 1.94 1v6eA10 VAL 10 H 0.07 0.39 0.39 -0.55 8.24 8.55 1v6eA10 VAL 10 HA 0.12 0.16 0.91 -0.75 4.13 4.56 1v6eA10 VAL 10 HB 0.14 -0.01 -0.18 -0.04 2.12 2.03 1v6eA10 VAL 10 HG13 0.06 0.05 -0.38 -0.04 0.97 0.66 1v6eA10 VAL 10 HG23 0.22 -0.00 -0.14 -0.04 0.95 0.99 1v6eA10 PHE 11 H 0.31 0.54 0.14 -0.55 8.34 8.78 1v6eA10 PHE 11 HA 0.08 0.23 0.94 -0.75 4.62 5.12 1v6eA10 PHE 11 HB2 0.04 0.25 0.41 -0.04 3.15 3.81 1v6eA10 PHE 11 HB3 0.05 -0.05 0.13 -0.04 3.06 3.14 1v6eA10 PHE 11 HD2 0.04 0.12 -0.00 -0.04 7.28 7.39 1v6eA10 PHE 11 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.29 1v6eA10 PHE 11 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1v6eA10 ILE 12 H 0.14 0.20 0.20 -0.55 8.25 8.24 1v6eA10 ILE 12 HA 0.11 0.26 0.81 -0.75 4.18 4.60 1v6eA10 ILE 12 HB 0.13 -0.04 0.03 -0.04 1.89 1.97 1v6eA10 ILE 12 HG12 0.25 0.07 -0.08 -0.04 1.49 1.69 1v6eA10 ILE 12 HG13 0.37 -0.02 -0.06 -0.04 1.21 1.45 1v6eA10 ILE 12 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1v6eA10 ILE 12 HD13 0.04 0.00 -0.14 -0.04 0.88 0.73 1v6eA10 SER 13 H 0.03 0.57 0.49 -0.55 8.46 9.00 1v6eA10 SER 13 HA 0.07 0.21 0.70 -0.75 4.49 4.71 1v6eA10 SER 13 HB2 0.16 0.12 0.01 -0.04 3.95 4.20 1v6eA10 SER 13 HB3 0.14 0.05 -0.13 -0.04 3.93 3.94 1v6eA10 SER 14 H -0.01 0.49 0.19 -0.55 8.46 8.58 1v6eA10 SER 14 HA -0.42 0.28 0.69 -0.75 4.49 4.29 1v6eA10 SER 14 HB2 -0.10 -0.11 0.22 -0.04 3.95 3.91 1v6eA10 SER 14 HB3 -0.12 0.15 0.06 -0.04 3.93 3.98 1v6eA10 SER 15 H -0.16 0.24 0.28 -0.55 8.46 8.27 1v6eA10 SER 15 HA 0.01 0.16 0.52 -0.75 4.49 4.42 1v6eA10 SER 15 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.02 1v6eA10 SER 15 HB3 -0.04 0.02 0.10 -0.04 3.93 3.96 1v6eA10 LEU 16 H -0.05 -0.04 -0.19 -0.55 8.37 7.55 1v6eA10 LEU 16 HA -0.01 0.15 0.51 -0.75 4.35 4.25 1v6eA10 LEU 16 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.65 1v6eA10 LEU 16 HB3 -0.01 0.11 0.04 -0.04 1.64 1.75 1v6eA10 LEU 16 HG -0.03 -0.15 0.04 -0.04 1.64 1.45 1v6eA10 LEU 16 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 1v6eA10 LEU 16 HD23 -0.01 0.04 0.01 -0.04 0.89 0.88 1v6eA10 ASN 17 H 0.00 -0.03 -0.09 -0.55 8.53 7.87 1v6eA10 ASN 17 HA 0.05 0.16 0.59 -0.75 4.76 4.81 1v6eA10 ASN 17 HB2 0.04 -0.07 0.05 -0.04 2.88 2.86 1v6eA10 ASN 17 HB3 0.10 0.01 -0.08 -0.04 2.79 2.78 1v6eA10 ASN 17 HD21 0.01 -0.16 -0.00 -0.04 7.03 6.84 1v6eA10 ASN 17 HD22 0.02 0.12 -0.00 -0.04 7.74 7.83 1v6eA10 SER 18 H 0.01 0.37 -0.13 -0.55 8.46 8.17 1v6eA10 SER 18 HA 0.01 -0.01 0.41 -0.75 4.49 4.15 1v6eA10 SER 18 HB2 -0.02 0.12 -0.52 -0.04 3.95 3.48 1v6eA10 SER 18 HB3 -0.16 -0.04 0.18 -0.04 3.93 3.86 1v6eA10 PHE 19 H 0.15 0.62 -0.12 -0.55 8.34 8.45 1v6eA10 PHE 19 HA 0.02 0.02 0.39 -0.75 4.62 4.29 1v6eA10 PHE 19 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 1v6eA10 PHE 19 HB3 0.03 0.10 -0.01 -0.04 3.06 3.14 1v6eA10 PHE 19 HD2 0.01 0.01 0.10 -0.04 7.28 7.36 1v6eA10 PHE 19 HE2 0.00 -0.01 0.03 -0.04 7.38 7.36 1v6eA10 PHE 19 HZ 0.00 -0.02 0.02 -0.04 7.32 7.28 1v6eA10 ARG 20 H 0.35 0.08 0.17 -0.55 8.46 8.51 1v6eA10 ARG 20 HA 0.17 0.19 0.88 -0.75 4.34 4.82 1v6eA10 ARG 20 HB2 0.19 -0.06 0.11 -0.04 1.90 2.09 1v6eA10 ARG 20 HB3 0.34 0.09 -0.00 -0.04 1.80 2.19 1v6eA10 ARG 20 HG2 0.05 0.01 -0.06 -0.04 1.67 1.63 1v6eA10 ARG 20 HG3 0.10 0.03 -0.12 -0.04 1.67 1.64 1v6eA10 ARG 20 HD2 0.00 0.04 -0.05 -0.04 3.22 3.18 1v6eA10 ARG 20 HD3 0.08 -0.04 0.04 -0.04 3.22 3.25 1v6eA10 SER 21 H 0.17 0.94 0.39 -0.55 8.46 9.41 1v6eA10 SER 21 HA 0.08 0.21 0.97 -0.75 4.49 4.99 1v6eA10 SER 21 HB2 0.08 0.04 0.01 -0.04 3.95 4.04 1v6eA10 SER 21 HB3 0.05 -0.07 0.00 -0.04 3.93 3.87 1v6eA10 GLU 22 H -0.01 0.20 0.11 -0.55 8.60 8.35 1v6eA10 GLU 22 HA -0.28 0.23 1.11 -0.75 4.29 4.59 1v6eA10 GLU 22 HB2 -0.12 0.01 -0.04 -0.04 2.09 1.91 1v6eA10 GLU 22 HB3 -0.10 -0.02 0.19 -0.04 1.99 2.02 1v6eA10 GLU 22 HG2 -0.20 -0.03 -0.09 -0.04 2.34 1.98 1v6eA10 GLU 22 HG3 -0.54 0.06 0.02 -0.04 2.34 1.84 1v6eA10 LYS 23 H -0.03 0.37 0.24 -0.55 8.42 8.44 1v6eA10 LYS 23 HA -0.12 0.20 0.93 -0.75 4.32 4.58 1v6eA10 LYS 23 HB2 0.25 -0.03 0.00 -0.04 1.87 2.05 1v6eA10 LYS 23 HB3 -0.28 0.02 0.10 -0.04 1.79 1.59 1v6eA10 LYS 23 HG2 -0.02 0.17 -0.23 -0.04 1.46 1.33 1v6eA10 LYS 23 HG3 0.07 -0.02 -0.12 -0.04 1.46 1.35 1v6eA10 LYS 23 HD2 -0.11 -0.00 0.03 -0.04 1.69 1.57 1v6eA10 LYS 23 HD3 -0.09 0.01 0.07 -0.04 1.68 1.63 1v6eA10 LYS 23 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1v6eA10 LYS 23 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 1v6eA10 ARG 24 H -0.49 0.24 0.22 -0.55 8.46 7.88 1v6eA10 ARG 24 HA -0.07 0.26 1.03 -0.75 4.34 4.81 1v6eA10 ARG 24 HB2 -0.17 0.02 -0.05 -0.04 1.90 1.66 1v6eA10 ARG 24 HB3 -0.16 -0.04 -0.11 -0.04 1.80 1.46 1v6eA10 ARG 24 HG2 -0.06 -0.12 -0.16 -0.04 1.67 1.29 1v6eA10 ARG 24 HG3 -0.05 0.12 -0.12 -0.04 1.67 1.57 1v6eA10 ARG 24 HD2 -0.09 0.07 -0.20 -0.04 3.22 2.97 1v6eA10 ARG 24 HD3 -0.08 0.01 -0.12 -0.04 3.22 2.99 1v6eA10 TYR 25 H 0.04 0.29 0.27 -0.55 8.29 8.35 1v6eA10 TYR 25 HA -0.05 0.13 0.64 -0.75 4.56 4.53 1v6eA10 TYR 25 HB2 -0.29 0.01 -0.11 -0.04 3.06 2.63 1v6eA10 TYR 25 HB3 -0.21 0.03 -0.00 -0.04 2.98 2.75 1v6eA10 TYR 25 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.02 1v6eA10 TYR 25 HE2 0.13 0.02 -0.16 -0.04 6.85 6.79 1v6eA10 SER 26 H 0.03 0.18 0.15 -0.55 8.46 8.28 1v6eA10 SER 26 HA -0.01 0.13 0.77 -0.75 4.49 4.63 1v6eA10 SER 26 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 1v6eA10 SER 26 HB3 0.00 -0.06 0.19 -0.04 3.93 4.02 1v6eA10 ARG 27 H -0.02 0.23 0.21 -0.55 8.46 8.33 1v6eA10 ARG 27 HA -0.07 0.02 0.28 -0.75 4.34 3.82 1v6eA10 ARG 27 HB2 -0.01 -0.08 0.08 -0.04 1.90 1.85 1v6eA10 ARG 27 HB3 -0.01 0.18 0.14 -0.04 1.80 2.07 1v6eA10 ARG 27 HG2 -0.03 -0.05 -0.03 -0.04 1.67 1.53 1v6eA10 ARG 27 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1v6eA10 ARG 27 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 1v6eA10 ARG 27 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1v6eA10 SER 28 H -0.01 -0.09 -0.71 -0.55 8.46 7.10 1v6eA10 SER 28 HA -0.00 0.07 0.32 -0.75 4.49 4.12 1v6eA10 SER 28 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.84 1v6eA10 SER 28 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1v6eA10 LEU 29 H -0.01 0.42 -0.04 -0.55 8.37 8.19 1v6eA10 LEU 29 HA 0.03 -0.08 0.35 -0.75 4.35 3.90 1v6eA10 LEU 29 HB2 -0.06 0.24 0.10 -0.04 1.64 1.89 1v6eA10 LEU 29 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.47 1v6eA10 LEU 29 HG 0.04 -0.08 0.12 -0.04 1.64 1.68 1v6eA10 LEU 29 HD13 0.18 -0.03 0.01 -0.04 0.93 1.05 1v6eA10 LEU 29 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 1v6eA10 THR 30 H 0.05 0.03 0.25 -0.55 8.28 8.06 1v6eA10 THR 30 HA 0.06 0.23 0.73 -0.75 4.39 4.65 1v6eA10 THR 30 HB 0.05 0.27 0.20 -0.04 4.32 4.80 1v6eA10 THR 30 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 1v6eA10 ILE 31 H 0.11 0.57 0.25 -0.55 8.25 8.64 1v6eA10 ILE 31 HA 0.25 -0.02 0.25 -0.75 4.18 3.92 1v6eA10 ILE 31 HB 0.11 0.07 0.04 -0.04 1.89 2.07 1v6eA10 ILE 31 HG12 0.18 0.25 -0.14 -0.04 1.49 1.73 1v6eA10 ILE 31 HG13 0.27 -0.08 -0.18 -0.04 1.21 1.17 1v6eA10 ILE 31 HG23 0.08 -0.08 -0.43 -0.04 0.93 0.45 1v6eA10 ILE 31 HD13 0.24 -0.03 -0.14 -0.04 0.88 0.91 1v6eA10 ALA 32 H 0.08 0.17 -0.31 -0.55 8.40 7.79 1v6eA10 ALA 32 HA 0.04 0.11 0.41 -0.75 4.34 4.14 1v6eA10 ALA 32 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1v6eA10 GLU 33 H 0.08 0.06 -0.02 -0.55 8.60 8.18 1v6eA10 GLU 33 HA 0.07 0.03 0.42 -0.75 4.29 4.05 1v6eA10 GLU 33 HB2 0.08 -0.08 0.21 -0.04 2.09 2.26 1v6eA10 GLU 33 HB3 0.08 0.01 0.01 -0.04 1.99 2.05 1v6eA10 GLU 33 HG2 0.05 0.00 0.09 -0.04 2.34 2.44 1v6eA10 GLU 33 HG3 0.05 0.04 0.05 -0.04 2.34 2.44 1v6eA10 PHE 34 H 0.21 0.97 -0.25 -0.55 8.34 8.72 1v6eA10 PHE 34 HA 0.01 -0.04 0.23 -0.75 4.62 4.06 1v6eA10 PHE 34 HB2 -0.02 0.03 -0.32 -0.04 3.15 2.81 1v6eA10 PHE 34 HB3 -0.03 0.24 -0.02 -0.04 3.06 3.20 1v6eA10 PHE 34 HD2 -0.16 -0.03 -0.03 -0.04 7.28 7.01 1v6eA10 PHE 34 HE2 -0.91 -0.02 -0.12 -0.04 7.38 6.28 1v6eA10 PHE 34 HZ -0.36 -0.01 -0.15 -0.04 7.32 6.76 1v6eA10 LYS 35 H 0.02 0.58 -0.34 -0.55 8.42 8.13 1v6eA10 LYS 35 HA -0.28 -0.03 0.42 -0.75 4.32 3.68 1v6eA10 LYS 35 HB2 -0.03 0.14 0.18 -0.04 1.87 2.11 1v6eA10 LYS 35 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.66 1v6eA10 LYS 35 HG2 -0.18 -0.06 -0.03 -0.04 1.46 1.14 1v6eA10 LYS 35 HG3 -0.16 0.04 0.08 -0.04 1.46 1.38 1v6eA10 LYS 35 HD2 -0.00 0.06 -0.14 -0.04 1.69 1.57 1v6eA10 LYS 35 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 1v6eA10 LYS 35 HE2 -0.07 -0.11 -0.04 -0.04 2.99 2.73 1v6eA10 LYS 35 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 1v6eA10 CYS 36 H 0.03 0.47 -0.02 -0.55 8.50 8.44 1v6eA10 CYS 36 HA 0.02 -0.08 0.36 -0.75 4.58 4.12 1v6eA10 CYS 36 HB2 0.04 0.01 0.22 -0.04 2.97 3.21 1v6eA10 CYS 36 HB3 0.06 0.04 0.06 -0.04 2.97 3.09 1v6eA10 LYS 37 H 0.10 0.40 -0.70 -0.55 8.42 7.67 1v6eA10 LYS 37 HA 0.10 0.05 0.54 -0.75 4.32 4.26 1v6eA10 LYS 37 HB2 0.35 0.16 0.15 -0.04 1.87 2.49 1v6eA10 LYS 37 HB3 0.31 -0.06 0.06 -0.04 1.79 2.05 1v6eA10 LYS 37 HG2 0.15 -0.02 -0.07 -0.04 1.46 1.47 1v6eA10 LYS 37 HG3 0.28 -0.03 -0.03 -0.04 1.46 1.64 1v6eA10 LYS 37 HD2 0.23 -0.05 0.01 -0.04 1.69 1.85 1v6eA10 LYS 37 HD3 0.14 0.01 0.01 -0.04 1.68 1.80 1v6eA10 LYS 37 HE2 0.09 0.02 -0.07 -0.04 2.99 3.00 1v6eA10 LYS 37 HE3 0.11 -0.07 -0.05 -0.04 2.99 2.94 1v6eA10 LEU 38 H -0.03 0.41 0.19 -0.55 8.37 8.39 1v6eA10 LEU 38 HA 0.02 -0.04 0.42 -0.75 4.35 4.00 1v6eA10 LEU 38 HB2 -0.16 0.09 0.10 -0.04 1.64 1.63 1v6eA10 LEU 38 HB3 -0.13 -0.07 0.07 -0.04 1.64 1.46 1v6eA10 LEU 38 HG -0.48 0.25 0.07 -0.04 1.64 1.44 1v6eA10 LEU 38 HD13 -0.61 -0.01 -0.10 -0.04 0.93 0.17 1v6eA10 LEU 38 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.57 1v6eA10 GLU 39 H -0.01 0.64 -0.52 -0.55 8.60 8.17 1v6eA10 GLU 39 HA -0.01 0.09 0.33 -0.75 4.29 3.94 1v6eA10 GLU 39 HB2 0.01 0.34 0.08 -0.04 2.09 2.48 1v6eA10 GLU 39 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1v6eA10 GLU 39 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1v6eA10 GLU 39 HG3 -0.01 0.19 -0.19 -0.04 2.34 2.29 1v6eA10 LEU 40 H 0.03 0.74 -0.43 -0.55 8.37 8.17 1v6eA10 LEU 40 HA 0.02 0.12 0.73 -0.75 4.35 4.46 1v6eA10 LEU 40 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1v6eA10 LEU 40 HB3 0.04 0.10 0.15 -0.04 1.64 1.88 1v6eA10 LEU 40 HG 0.05 0.02 -0.25 -0.04 1.64 1.42 1v6eA10 LEU 40 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1v6eA10 LEU 40 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1v6eA10 VAL 41 H 0.04 0.16 0.00 -0.55 8.24 7.89 1v6eA10 VAL 41 HA 0.04 0.06 0.47 -0.75 4.13 3.94 1v6eA10 VAL 41 HB 0.02 0.01 0.20 -0.04 2.12 2.31 1v6eA10 VAL 41 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.88 1v6eA10 VAL 41 HG23 0.14 -0.00 -0.04 -0.04 0.95 1.00 1v6eA10 VAL 42 H -0.01 0.68 0.05 -0.55 8.24 8.41 1v6eA10 VAL 42 HA -0.01 0.11 0.70 -0.75 4.13 4.19 1v6eA10 VAL 42 HB -0.03 -0.02 -0.07 -0.04 2.12 1.96 1v6eA10 VAL 42 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.76 1v6eA10 VAL 42 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 1v6eA10 GLY 43 H -0.00 0.13 -0.31 -0.55 8.43 7.70 1v6eA10 GLY 43 HA2 0.01 0.14 0.40 -0.51 4.01 4.04 1v6eA10 GLY 43 HA3 0.00 0.07 0.60 -0.51 4.01 4.17 1v6eA10 SER 44 H -0.01 -0.03 0.00 -0.55 8.46 7.88 1v6eA10 SER 44 HA -0.00 0.26 0.92 -0.75 4.49 4.92 1v6eA10 SER 44 HB2 -0.00 0.05 -0.15 -0.04 3.95 3.81 1v6eA10 SER 44 HB3 -0.00 0.06 0.02 -0.04 3.93 3.96 1v6eA10 PRO 45 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1v6eA10 PRO 45 HB2 0.00 -0.13 -0.03 -0.04 2.28 2.08 1v6eA10 PRO 45 HB3 0.00 0.10 0.06 -0.04 2.02 2.14 1v6eA10 PRO 45 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 1v6eA10 PRO 45 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1v6eA10 PRO 45 HD2 0.01 0.12 0.12 -0.04 3.68 3.88 1v6eA10 PRO 45 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 1v6eA10 ALA 46 H -0.00 0.21 0.13 -0.55 8.40 8.19 1v6eA10 ALA 46 HA -0.03 0.12 0.30 -0.75 4.34 3.98 1v6eA10 ALA 46 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.33 1v6eA10 SER 47 H -0.00 0.00 -0.45 -0.55 8.46 7.46 1v6eA10 SER 47 HA -0.00 0.16 0.54 -0.75 4.49 4.44 1v6eA10 SER 47 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1v6eA10 SER 47 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.84 1v6eA10 CYS 48 H 0.01 0.51 -0.61 -0.55 8.50 7.86 1v6eA10 CYS 48 HA 0.03 0.24 0.80 -0.75 4.58 4.90 1v6eA10 CYS 48 HB2 0.02 -0.01 -0.03 -0.04 2.97 2.91 1v6eA10 CYS 48 HB3 0.04 0.14 -0.28 -0.04 2.97 2.83 1v6eA10 MET 49 H 0.03 0.39 -0.31 -0.55 8.47 8.04 1v6eA10 MET 49 HA 0.05 0.15 0.78 -0.75 4.52 4.75 1v6eA10 MET 49 HB2 -0.04 -0.06 -0.13 -0.04 2.15 1.88 1v6eA10 MET 49 HB3 -0.01 0.10 -0.36 -0.04 2.03 1.72 1v6eA10 MET 49 HG2 -0.05 0.04 -0.04 -0.04 2.63 2.54 1v6eA10 MET 49 HG3 -0.07 0.15 -0.54 -0.04 2.56 2.07 1v6eA10 MET 49 HE3 -0.04 -0.02 -0.52 -0.04 2.10 1.48 1v6eA10 GLU 50 H 0.01 0.33 0.20 -0.55 8.60 8.59 1v6eA10 GLU 50 HA 0.04 0.26 0.93 -0.75 4.29 4.76 1v6eA10 GLU 50 HB2 0.19 0.04 0.06 -0.04 2.09 2.34 1v6eA10 GLU 50 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 1v6eA10 GLU 50 HG2 0.14 -0.00 0.01 -0.04 2.34 2.45 1v6eA10 GLU 50 HG3 0.07 -0.11 0.11 -0.04 2.34 2.37 1v6eA10 LEU 51 H 0.02 0.14 0.16 -0.55 8.37 8.14 1v6eA10 LEU 51 HA -0.04 0.33 0.94 -0.75 4.35 4.82 1v6eA10 LEU 51 HB2 -0.06 0.03 0.05 -0.04 1.64 1.63 1v6eA10 LEU 51 HB3 -0.07 -0.08 0.07 -0.04 1.64 1.52 1v6eA10 LEU 51 HG -0.14 0.02 -0.36 -0.04 1.64 1.11 1v6eA10 LEU 51 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.66 1v6eA10 LEU 51 HD23 -0.39 -0.00 -0.10 -0.04 0.89 0.36 1v6eA10 GLU 52 H 0.05 0.25 0.20 -0.55 8.60 8.56 1v6eA10 GLU 52 HA 0.03 0.10 0.73 -0.75 4.29 4.40 1v6eA10 GLU 52 HB2 0.48 -0.02 0.03 -0.04 2.09 2.53 1v6eA10 GLU 52 HB3 0.23 -0.02 -0.04 -0.04 1.99 2.12 1v6eA10 GLU 52 HG2 0.32 0.09 0.21 -0.04 2.34 2.92 1v6eA10 GLU 52 HG3 0.22 0.01 -0.47 -0.04 2.34 2.05 1v6eA10 LEU 53 H -0.38 0.45 0.27 -0.55 8.37 8.16 1v6eA10 LEU 53 HA -0.02 0.37 1.13 -0.75 4.35 5.08 1v6eA10 LEU 53 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1v6eA10 LEU 53 HB3 -0.26 -0.06 0.20 -0.04 1.64 1.47 1v6eA10 LEU 53 HG -0.16 -0.00 -0.17 -0.04 1.64 1.27 1v6eA10 LEU 53 HD13 -0.04 0.06 -0.07 -0.04 0.93 0.85 1v6eA10 LEU 53 HD23 0.08 0.02 -0.30 -0.04 0.89 0.65 1v6eA10 TYR 54 H 0.18 0.53 0.25 -0.55 8.29 8.70 1v6eA10 TYR 54 HA -0.17 0.14 0.44 -0.75 4.56 4.22 1v6eA10 TYR 54 HB2 -0.04 0.07 0.10 -0.04 3.06 3.14 1v6eA10 TYR 54 HB3 -0.07 -0.08 -0.16 -0.04 2.98 2.63 1v6eA10 TYR 54 HD2 0.03 0.03 -0.36 -0.04 7.15 6.81 1v6eA10 TYR 54 HE2 0.10 0.03 -0.12 -0.04 6.85 6.82 1v6eA10 GLY 55 H -0.34 0.72 0.12 -0.55 8.43 8.39 1v6eA10 GLY 55 HA2 -0.52 0.13 0.34 -0.51 4.01 3.45 1v6eA10 GLY 55 HA3 -0.39 -0.01 0.38 -0.51 4.01 3.48 1v6eA10 ALA 56 H -0.05 0.09 0.06 -0.55 8.40 7.96 1v6eA10 ALA 56 HA -0.04 0.25 0.59 -0.75 4.34 4.39 1v6eA10 ALA 56 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1v6eA10 ASP 57 H 0.00 0.10 -0.00 -0.55 8.40 7.94 1v6eA10 ASP 57 HA -0.02 0.15 0.40 -0.75 4.63 4.41 1v6eA10 ASP 57 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1v6eA10 ASP 57 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 1v6eA10 ASP 58 H -0.02 0.83 -0.41 -0.55 8.40 8.24 1v6eA10 ASP 58 HA 0.06 0.04 0.09 -0.75 4.63 4.07 1v6eA10 ASP 58 HB2 -0.08 0.03 -0.08 -0.04 2.71 2.54 1v6eA10 ASP 58 HB3 -0.00 0.10 0.02 -0.04 2.70 2.78 1v6eA10 LYS 59 H 0.07 0.04 -0.36 -0.55 8.42 7.62 1v6eA10 LYS 59 HA 0.15 0.25 0.91 -0.75 4.32 4.88 1v6eA10 LYS 59 HB2 0.05 -0.21 -0.11 -0.04 1.87 1.56 1v6eA10 LYS 59 HB3 0.18 0.09 0.03 -0.04 1.79 2.04 1v6eA10 LYS 59 HG2 0.11 0.01 0.00 -0.04 1.46 1.54 1v6eA10 LYS 59 HG3 0.09 0.26 -0.04 -0.04 1.46 1.72 1v6eA10 LYS 59 HD2 0.05 0.10 -0.05 -0.04 1.69 1.75 1v6eA10 LYS 59 HD3 0.05 -0.23 -0.19 -0.04 1.68 1.27 1v6eA10 LYS 59 HE2 0.11 -0.05 -0.01 -0.04 2.99 2.99 1v6eA10 LYS 59 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 1v6eA10 PHE 60 H 0.13 0.18 0.00 -0.55 8.34 8.10 1v6eA10 PHE 60 HA -0.67 0.03 0.30 -0.75 4.62 3.53 1v6eA10 PHE 60 HB2 -0.59 -0.01 0.03 -0.04 3.15 2.53 1v6eA10 PHE 60 HB3 -0.15 0.02 0.07 -0.04 3.06 2.96 1v6eA10 PHE 60 HD2 -0.33 -0.01 -0.21 -0.04 7.28 6.69 1v6eA10 PHE 60 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.18 1v6eA10 PHE 60 HZ -0.05 -0.07 -0.23 -0.04 7.32 6.93 1v6eA10 TYR 61 H -0.74 0.47 0.39 -0.55 8.29 7.86 1v6eA10 TYR 61 HA -0.20 0.18 1.01 -0.75 4.56 4.80 1v6eA10 TYR 61 HB2 -0.29 0.16 0.29 -0.04 3.06 3.18 1v6eA10 TYR 61 HB3 -0.18 -0.07 0.10 -0.04 2.98 2.79 1v6eA10 TYR 61 HD2 -0.07 0.14 -0.22 -0.04 7.15 6.96 1v6eA10 TYR 61 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1v6eA10 SER 62 H -0.41 0.17 0.30 -0.55 8.46 7.97 1v6eA10 SER 62 HA -0.24 0.27 0.90 -0.75 4.49 4.67 1v6eA10 SER 62 HB2 -0.07 -0.03 -0.01 -0.04 3.95 3.80 1v6eA10 SER 62 HB3 -0.04 -0.02 0.09 -0.04 3.93 3.91 1v6eA10 LYS 63 H -0.05 0.21 0.17 -0.55 8.42 8.20 1v6eA10 LYS 63 HA -0.08 0.18 0.91 -0.75 4.32 4.57 1v6eA10 LYS 63 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 1v6eA10 LYS 63 HB3 0.06 0.02 -0.02 -0.04 1.79 1.80 1v6eA10 LYS 63 HG2 0.47 0.00 -0.17 -0.04 1.46 1.72 1v6eA10 LYS 63 HG3 0.34 0.02 -0.05 -0.04 1.46 1.74 1v6eA10 LYS 63 HD2 0.11 -0.06 0.02 -0.04 1.69 1.72 1v6eA10 LYS 63 HD3 0.18 0.38 0.16 -0.04 1.68 2.35 1v6eA10 LYS 63 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 1v6eA10 LYS 63 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1v6eA10 LEU 64 H -0.14 0.19 -0.17 -0.55 8.37 7.71 1v6eA10 LEU 64 HA -0.38 0.10 0.53 -0.75 4.35 3.85 1v6eA10 LEU 64 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 1v6eA10 LEU 64 HB3 -0.01 0.06 0.01 -0.04 1.64 1.66 1v6eA10 LEU 64 HG -0.08 0.03 -0.13 -0.04 1.64 1.42 1v6eA10 LEU 64 HD13 -1.03 -0.03 -0.39 -0.04 0.93 -0.57 1v6eA10 LEU 64 HD23 -0.08 -0.00 -0.22 -0.04 0.89 0.55 1v6eA10 ASP 65 H 0.02 0.36 -0.10 -0.55 8.40 8.12 1v6eA10 ASP 65 HA 0.03 0.25 0.77 -0.75 4.63 4.92 1v6eA10 ASP 65 HB2 0.04 0.04 -0.03 -0.04 2.71 2.72 1v6eA10 ASP 65 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 1v6eA10 GLN 66 H 0.14 0.08 0.11 -0.55 8.47 8.25 1v6eA10 GLN 66 HA 0.07 0.03 0.39 -0.75 4.36 4.09 1v6eA10 GLN 66 HB2 0.15 0.07 0.16 -0.04 2.15 2.50 1v6eA10 GLN 66 HB3 0.20 -0.00 0.13 -0.04 2.02 2.30 1v6eA10 GLN 66 HG2 0.03 0.08 -0.04 -0.04 2.40 2.44 1v6eA10 GLN 66 HG3 0.05 -0.24 -0.11 -0.04 2.39 2.05 1v6eA10 GLN 66 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1v6eA10 GLN 66 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1v6eA10 GLU 67 H 0.05 0.14 0.28 -0.55 8.60 8.53 1v6eA10 GLU 67 HA 0.07 0.05 0.53 -0.75 4.29 4.19 1v6eA10 GLU 67 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1v6eA10 GLU 67 HB3 0.04 -0.05 0.10 -0.04 1.99 2.04 1v6eA10 GLU 67 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1v6eA10 GLU 67 HG3 0.04 0.32 0.15 -0.04 2.34 2.81 1v6eA10 ASP 68 H 0.04 0.04 -0.00 -0.55 8.40 7.93 1v6eA10 ASP 68 HA 0.03 0.12 0.43 -0.75 4.63 4.45 1v6eA10 ASP 68 HB2 0.02 -0.07 0.10 -0.04 2.71 2.72 1v6eA10 ASP 68 HB3 0.01 0.04 -0.06 -0.04 2.70 2.65 1v6eA10 ALA 69 H 0.06 -0.01 -0.88 -0.55 8.40 7.02 1v6eA10 ALA 69 HA -0.01 0.11 0.53 -0.75 4.34 4.21 1v6eA10 ALA 69 HB3 0.06 0.06 -0.01 -0.04 1.41 1.48 1v6eA10 LEU 70 H -0.02 0.12 0.16 -0.55 8.37 8.08 1v6eA10 LEU 70 HA 0.04 0.17 0.94 -0.75 4.35 4.75 1v6eA10 LEU 70 HB2 -0.01 -0.11 0.06 -0.04 1.64 1.54 1v6eA10 LEU 70 HB3 0.00 0.23 -0.00 -0.04 1.64 1.83 1v6eA10 LEU 70 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 1v6eA10 LEU 70 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1v6eA10 LEU 70 HD23 0.02 0.10 -0.07 -0.04 0.89 0.90 1v6eA10 LEU 71 H 0.03 0.49 0.11 -0.55 8.37 8.45 1v6eA10 LEU 71 HA 0.12 -0.15 0.33 -0.75 4.35 3.90 1v6eA10 LEU 71 HB2 -0.12 0.25 0.08 -0.04 1.64 1.81 1v6eA10 LEU 71 HB3 -0.15 -0.04 0.08 -0.04 1.64 1.49 1v6eA10 LEU 71 HG -0.09 -0.04 -0.09 -0.04 1.64 1.37 1v6eA10 LEU 71 HD13 -1.25 -0.02 -0.19 -0.04 0.93 -0.57 1v6eA10 LEU 71 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1v6eA10 GLY 72 H 0.14 -0.05 0.22 -0.55 8.43 8.19 1v6eA10 GLY 72 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1v6eA10 GLY 72 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 1v6eA10 SER 73 H -0.03 0.42 0.14 -0.55 8.46 8.45 1v6eA10 SER 73 HA -0.06 0.06 0.35 -0.75 4.49 4.09 1v6eA10 SER 73 HB2 -0.14 0.01 0.13 -0.04 3.95 3.91 1v6eA10 SER 73 HB3 -0.12 0.02 0.21 -0.04 3.93 3.99 1v6eA10 TYR 74 H 0.09 -0.20 -0.57 -0.55 8.29 7.06 1v6eA10 TYR 74 HA 0.01 0.13 0.50 -0.75 4.56 4.44 1v6eA10 TYR 74 HB2 0.02 -0.10 -0.08 -0.04 3.06 2.86 1v6eA10 TYR 74 HB3 0.02 0.04 -0.10 -0.04 2.98 2.90 1v6eA10 TYR 74 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 1v6eA10 TYR 74 HE2 0.02 0.02 -0.08 -0.04 6.85 6.77 1v6eA10 PRO 75 HA 0.11 0.20 0.48 -0.51 4.44 4.73 1v6eA10 PRO 75 HB2 0.34 0.00 0.21 -0.04 2.28 2.80 1v6eA10 PRO 75 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 1v6eA10 PRO 75 HG2 0.24 -0.03 0.05 -0.04 2.03 2.26 1v6eA10 PRO 75 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1v6eA10 PRO 75 HD2 0.26 -0.01 0.06 -0.04 3.68 3.95 1v6eA10 PRO 75 HD3 0.20 0.14 0.18 -0.04 3.65 4.13 1v6eA10 VAL 76 H 0.11 0.80 -0.23 -0.55 8.24 8.37 1v6eA10 VAL 76 HA 0.05 0.19 0.86 -0.75 4.13 4.48 1v6eA10 VAL 76 HB 0.06 -0.07 -0.26 -0.04 2.12 1.82 1v6eA10 VAL 76 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 1v6eA10 VAL 76 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 1v6eA10 ASP 77 H 0.04 0.25 0.16 -0.55 8.40 8.31 1v6eA10 ASP 77 HA 0.03 0.10 0.39 -0.75 4.63 4.40 1v6eA10 ASP 77 HB2 0.04 0.02 -0.48 -0.04 2.71 2.24 1v6eA10 ASP 77 HB3 0.04 0.07 -0.19 -0.04 2.70 2.58 1v6eA10 ASP 78 H 0.03 0.16 0.12 -0.55 8.40 8.16 1v6eA10 ASP 78 HA 0.05 0.11 0.32 -0.75 4.63 4.35 1v6eA10 ASP 78 HB2 0.03 0.06 0.16 -0.04 2.71 2.92 1v6eA10 ASP 78 HB3 0.02 -0.16 0.26 -0.04 2.70 2.78 1v6eA10 GLY 79 H 0.11 0.43 0.56 -0.55 8.43 8.98 1v6eA10 GLY 79 HA2 0.23 -0.03 0.42 -0.51 4.01 4.11 1v6eA10 GLY 79 HA3 0.10 0.10 0.83 -0.51 4.01 4.53 1v6eA10 CYS 80 H 0.09 0.55 0.27 -0.55 8.50 8.86 1v6eA10 CYS 80 HA 0.03 0.21 0.48 -0.75 4.58 4.55 1v6eA10 CYS 80 HB2 0.06 -0.03 0.24 -0.04 2.97 3.19 1v6eA10 CYS 80 HB3 0.04 -0.06 0.24 -0.04 2.97 3.15 1v6eA10 ARG 81 H 0.07 0.31 0.37 -0.55 8.46 8.66 1v6eA10 ARG 81 HA 0.21 0.13 1.10 -0.75 4.34 5.03 1v6eA10 ARG 81 HB2 0.02 0.10 0.02 -0.04 1.90 2.00 1v6eA10 ARG 81 HB3 0.07 -0.05 0.14 -0.04 1.80 1.92 1v6eA10 ARG 81 HG2 0.01 -0.18 -0.31 -0.04 1.67 1.15 1v6eA10 ARG 81 HG3 0.11 0.24 -0.04 -0.04 1.67 1.94 1v6eA10 ARG 81 HD2 -0.03 0.04 -0.09 -0.04 3.22 3.10 1v6eA10 ARG 81 HD3 -0.14 0.02 -0.04 -0.04 3.22 3.02 1v6eA10 ILE 82 H 0.17 1.11 0.24 -0.55 8.25 9.21 1v6eA10 ILE 82 HA 0.15 0.47 1.17 -0.75 4.18 5.22 1v6eA10 ILE 82 HB 0.11 -0.04 0.01 -0.04 1.89 1.93 1v6eA10 ILE 82 HG12 0.15 -0.10 -0.47 -0.04 1.49 1.03 1v6eA10 ILE 82 HG13 0.27 -0.02 -0.19 -0.04 1.21 1.22 1v6eA10 ILE 82 HG23 -0.05 -0.03 -0.07 -0.04 0.93 0.73 1v6eA10 ILE 82 HD13 0.13 0.01 -0.10 -0.04 0.88 0.88 1v6eA10 HIS 83 H 0.31 0.27 0.11 -0.55 8.41 8.55 1v6eA10 HIS 83 HA 0.01 0.10 0.65 -0.75 4.63 4.63 1v6eA10 HIS 83 HB2 -0.12 0.02 -0.07 -0.04 3.26 3.04 1v6eA10 HIS 83 HB3 0.27 -0.05 -0.02 -0.04 3.20 3.35 1v6eA10 HIS 83 HD2 0.05 -0.04 -0.27 -0.04 6.97 6.67 1v6eA10 HIS 83 HE1 -0.07 0.11 -0.23 -0.04 7.75 7.52 1v6eA10 VAL 84 H -0.29 0.98 0.33 -0.55 8.24 8.71 1v6eA10 VAL 84 HA -0.12 0.37 0.89 -0.75 4.13 4.51 1v6eA10 VAL 84 HB -0.15 0.03 0.33 -0.04 2.12 2.28 1v6eA10 VAL 84 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 1v6eA10 VAL 84 HG23 -0.15 -0.00 -0.01 -0.04 0.95 0.75 1v6eA10 ILE 85 H -0.09 0.34 0.01 -0.55 8.25 7.97 1v6eA10 ILE 85 HA -0.17 0.02 0.56 -0.75 4.18 3.84 1v6eA10 ILE 85 HB -0.13 -0.09 0.10 -0.04 1.89 1.74 1v6eA10 ILE 85 HG12 0.11 0.02 -0.15 -0.04 1.49 1.43 1v6eA10 ILE 85 HG13 0.07 0.05 -0.26 -0.04 1.21 1.02 1v6eA10 ILE 85 HG23 -0.33 0.03 -0.16 -0.04 0.93 0.43 1v6eA10 ILE 85 HD13 0.07 0.00 -0.10 -0.04 0.88 0.82 1v6eA10 ASP 86 H -0.14 0.06 0.25 -0.55 8.40 8.03 1v6eA10 ASP 86 HA -0.06 0.07 0.38 -0.75 4.63 4.26 1v6eA10 ASP 86 HB2 -0.07 -0.11 0.19 -0.04 2.71 2.67 1v6eA10 ASP 86 HB3 -0.06 0.01 0.19 -0.04 2.70 2.80 1v6eA10 HIS 87 H 0.04 0.52 0.52 -0.55 8.41 8.94 1v6eA10 HIS 87 HA -0.01 0.09 0.76 -0.75 4.63 4.71 1v6eA10 HIS 87 HB2 -0.02 -0.04 -0.64 -0.04 3.26 2.52 1v6eA10 HIS 87 HB3 -0.01 -0.06 0.02 -0.04 3.20 3.11 1v6eA10 HIS 87 HD2 -0.01 -0.06 -0.16 -0.04 6.97 6.70 1v6eA10 HIS 87 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 1v6eA10 SER 88 H 0.03 0.05 -0.52 -0.55 8.46 7.46 1v6eA10 SER 88 HA 0.04 0.19 0.95 -0.75 4.49 4.91 1v6eA10 SER 88 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 1v6eA10 SER 88 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1v6eA10 GLY 89 H 0.04 0.16 -0.24 -0.55 8.43 7.85 1v6eA10 GLY 89 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1v6eA10 GLY 89 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 1v6eA10 SER 90 H 0.01 0.21 0.08 -0.55 8.46 8.21 1v6eA10 SER 90 HA 0.01 0.13 0.54 -0.75 4.49 4.41 1v6eA10 SER 90 HB2 0.01 -0.06 -0.20 -0.04 3.95 3.66 1v6eA10 SER 90 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.81 1v6eA10 GLY 91 H 0.00 0.27 0.13 -0.55 8.43 8.28 1v6eA10 GLY 91 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1v6eA10 GLY 91 HA3 0.00 0.12 0.45 -0.51 4.01 4.06 1v6eA10 PRO 92 HA 0.00 0.08 0.53 -0.51 4.44 4.54 1v6eA10 PRO 92 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1v6eA10 PRO 92 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1v6eA10 PRO 92 HG2 -0.00 0.07 0.01 -0.04 2.03 2.06 1v6eA10 PRO 92 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1v6eA10 PRO 92 HD2 0.00 0.15 0.19 -0.04 3.68 3.98 1v6eA10 PRO 92 HD3 0.00 0.11 0.19 -0.04 3.65 3.90 1v6eA10 SER 93 H 0.00 -0.07 0.15 -0.55 8.46 8.00 1v6eA10 SER 93 HA -0.00 0.26 0.95 -0.75 4.49 4.94 1v6eA10 SER 93 HB2 -0.00 0.07 -0.07 -0.04 3.95 3.91 1v6eA10 SER 93 HB3 0.00 -0.15 0.11 -0.04 3.93 3.85 1v6eA10 SER 94 H 0.00 -0.03 0.14 -0.55 8.46 8.02 1v6eA10 SER 94 HA 0.00 -0.04 0.39 -0.75 4.49 4.09 1v6eA10 SER 94 HB2 -0.00 0.30 0.03 -0.04 3.95 4.24 1v6eA10 SER 94 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.92 1v6eA10 GLY 95 H 0.00 0.08 0.05 -0.55 8.43 8.02 1v6eA10 GLY 95 HA2 0.00 0.03 0.20 -0.51 4.01 3.73 1v6eA10 GLY 95 HA3 0.00 0.15 0.21 -0.51 4.01 3.86