============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 26.393 -5.284 15.831 -99.200 -91.000 TYR 5 0.840 20.594 1.297 16.705 -99.200 -91.000 HIS 13 0.900 13.784 4.944 17.453 -99.200 -91.000 TRP 20 1.040 15.225 4.672 13.739 -99.200 -91.000 TRP6 20 1.020 16.473 3.843 15.569 -99.200 -91.000 HIS 24 0.900 18.591 -7.944 2.121 -99.200 -91.000 TYR 25 0.840 19.938 -10.746 9.273 -99.200 -91.000 TYR 28 0.840 18.816 0.367 5.382 -99.200 -91.000 PHE 33 1.000 13.957 7.792 0.605 -99.200 -91.000 HIS 37 0.900 9.376 4.937 -1.111 -99.200 -91.000 TYR 43 0.840 3.048 1.270 -1.260 -99.200 -91.000 PHE 56 1.000 14.858 -2.449 -0.623 -99.200 -91.000 HIS 61 0.900 12.716 -0.731 -3.493 -99.200 -91.000 PHE 72 1.000 18.189 8.033 3.263 -99.200 -91.000 HIS 78 0.900 23.015 -8.082 20.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lr6A1 ALA 3 HA -0.05 -0.09 0.21 -0.75 4.34 3.65 1lr6A1 ALA 3 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.30 1lr6A1 VAL 4 H -0.13 0.16 0.12 -0.55 8.24 7.84 1lr6A1 VAL 4 HA -0.21 0.22 0.90 -0.75 4.13 4.29 1lr6A1 VAL 4 HB -0.21 0.07 -0.10 -0.04 2.12 1.84 1lr6A1 VAL 4 HG13 -0.35 -0.02 -0.04 -0.04 0.97 0.52 1lr6A1 VAL 4 HG23 -0.55 0.01 -0.13 -0.04 0.95 0.24 1lr6A1 LYS 5 H -0.28 0.22 0.18 -0.55 8.42 7.99 1lr6A1 LYS 5 HA -0.26 0.12 0.87 -0.75 4.32 4.30 1lr6A1 LYS 5 HB2 -0.17 0.03 0.08 -0.04 1.87 1.77 1lr6A1 LYS 5 HB3 -0.22 0.10 0.22 -0.04 1.79 1.85 1lr6A1 LYS 5 HG2 -0.66 -0.01 -0.12 -0.04 1.46 0.63 1lr6A1 LYS 5 HG3 -0.23 -0.02 0.07 -0.04 1.46 1.24 1lr6A1 LYS 5 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1lr6A1 LYS 5 HD3 -0.05 0.06 -0.00 -0.04 1.68 1.65 1lr6A1 LYS 5 HE2 -0.16 -0.03 -0.04 -0.04 2.99 2.73 1lr6A1 LYS 5 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.85 1lr6A1 TYR 6 H -0.15 0.19 0.19 -0.55 8.29 7.97 1lr6A1 TYR 6 HA -0.08 0.34 1.03 -0.75 4.56 5.09 1lr6A1 TYR 6 HB2 -0.13 -0.02 0.11 -0.04 3.06 2.99 1lr6A1 TYR 6 HB3 -0.09 -0.08 -0.06 -0.04 2.98 2.70 1lr6A1 TYR 6 HD2 -0.11 0.06 -0.27 -0.04 7.15 6.79 1lr6A1 TYR 6 HE2 -0.09 0.03 -0.07 -0.04 6.85 6.68 1lr6A1 TYR 7 H 0.28 0.70 0.33 -0.55 8.29 9.05 1lr6A1 TYR 7 HA 0.17 0.17 0.92 -0.75 4.56 5.06 1lr6A1 TYR 7 HB2 0.13 -0.00 -0.08 -0.04 3.06 3.06 1lr6A1 TYR 7 HB3 0.24 0.01 -0.05 -0.04 2.98 3.14 1lr6A1 TYR 7 HD2 0.11 -0.02 -0.13 -0.04 7.15 7.06 1lr6A1 TYR 7 HE2 0.00 0.09 -0.22 -0.04 6.85 6.68 1lr6A1 THR 8 H 0.26 0.15 0.18 -0.55 8.28 8.32 1lr6A1 THR 8 HA 0.15 0.16 0.80 -0.75 4.39 4.75 1lr6A1 THR 8 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 1lr6A1 THR 8 HG23 -0.01 0.05 0.01 -0.04 1.22 1.23 1lr6A1 LEU 9 H 0.09 0.22 0.18 -0.55 8.37 8.31 1lr6A1 LEU 9 HA 0.12 0.11 0.37 -0.75 4.35 4.20 1lr6A1 LEU 9 HB2 0.06 -0.03 0.14 -0.04 1.64 1.77 1lr6A1 LEU 9 HB3 0.06 0.10 0.04 -0.04 1.64 1.80 1lr6A1 LEU 9 HG 0.09 -0.06 0.09 -0.04 1.64 1.72 1lr6A1 LEU 9 HD13 0.05 0.05 0.08 -0.04 0.93 1.06 1lr6A1 LEU 9 HD23 0.10 0.01 0.00 -0.04 0.89 0.96 1lr6A1 GLU 10 H 0.06 0.01 -0.19 -0.55 8.60 7.95 1lr6A1 GLU 10 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1lr6A1 GLU 10 HB2 0.03 0.01 0.08 -0.04 2.09 2.16 1lr6A1 GLU 10 HB3 0.04 -0.07 0.04 -0.04 1.99 1.96 1lr6A1 GLU 10 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 1lr6A1 GLU 10 HG3 0.01 0.04 0.02 -0.04 2.34 2.38 1lr6A1 GLU 11 H 0.13 0.01 -0.22 -0.55 8.60 7.97 1lr6A1 GLU 11 HA 0.06 0.14 0.50 -0.75 4.29 4.24 1lr6A1 GLU 11 HB2 0.29 0.06 -0.03 -0.04 2.09 2.37 1lr6A1 GLU 11 HB3 0.16 0.02 0.07 -0.04 1.99 2.20 1lr6A1 GLU 11 HG2 0.20 -0.15 0.15 -0.04 2.34 2.49 1lr6A1 GLU 11 HG3 0.38 0.15 0.09 -0.04 2.34 2.92 1lr6A1 ILE 12 H 0.20 0.38 -0.21 -0.55 8.25 8.07 1lr6A1 ILE 12 HA 0.30 0.02 0.33 -0.75 4.18 4.08 1lr6A1 ILE 12 HB 0.18 0.06 0.02 -0.04 1.89 2.11 1lr6A1 ILE 12 HG12 0.34 -0.02 -0.17 -0.04 1.49 1.61 1lr6A1 ILE 12 HG13 0.34 -0.02 -0.13 -0.04 1.21 1.36 1lr6A1 ILE 12 HG23 0.24 0.01 -0.36 -0.04 0.93 0.77 1lr6A1 ILE 12 HD13 0.20 -0.03 -0.35 -0.04 0.88 0.67 1lr6A1 GLN 13 H 0.07 0.44 -0.18 -0.55 8.47 8.25 1lr6A1 GLN 13 HA 0.03 0.20 0.43 -0.75 4.36 4.27 1lr6A1 GLN 13 HB2 0.00 -0.03 0.11 -0.04 2.15 2.18 1lr6A1 GLN 13 HB3 0.03 0.03 0.17 -0.04 2.02 2.20 1lr6A1 GLN 13 HG2 0.01 0.38 0.15 -0.04 2.40 2.90 1lr6A1 GLN 13 HG3 -0.03 -0.04 -0.22 -0.04 2.39 2.07 1lr6A1 GLN 13 HE21 0.00 -0.07 0.01 -0.04 6.97 6.87 1lr6A1 GLN 13 HE22 -0.00 0.07 0.05 -0.04 7.69 7.77 1lr6A1 LYS 14 H -0.08 0.25 -0.64 -0.55 8.42 7.39 1lr6A1 LYS 14 HA -0.16 0.07 0.47 -0.75 4.32 3.95 1lr6A1 LYS 14 HB2 -0.38 0.14 0.04 -0.04 1.87 1.63 1lr6A1 LYS 14 HB3 -0.31 -0.08 0.09 -0.04 1.79 1.45 1lr6A1 LYS 14 HG2 -0.10 -0.04 0.00 -0.04 1.46 1.28 1lr6A1 LYS 14 HG3 -0.07 0.19 0.07 -0.04 1.46 1.60 1lr6A1 LYS 14 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.60 1lr6A1 LYS 14 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 1lr6A1 LYS 14 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 1lr6A1 LYS 14 HE3 -0.01 0.07 -0.10 -0.04 2.99 2.91 1lr6A1 HIS 15 H -0.19 0.59 -0.33 -0.55 8.41 7.93 1lr6A1 HIS 15 HA -0.39 0.07 0.74 -0.75 4.63 4.29 1lr6A1 HIS 15 HB2 -0.74 0.12 0.19 -0.04 3.26 2.80 1lr6A1 HIS 15 HB3 -1.09 -0.16 -0.05 -0.04 3.20 1.86 1lr6A1 HIS 15 HD2 -0.88 0.27 0.02 -0.04 6.97 6.33 1lr6A1 HIS 15 HE1 -0.37 -0.01 -0.07 -0.04 7.75 7.26 1lr6A1 ASN 16 H -0.16 0.28 -0.25 -0.55 8.53 7.86 1lr6A1 ASN 16 HA -0.02 0.07 0.74 -0.75 4.76 4.80 1lr6A1 ASN 16 HB2 -0.01 0.03 0.09 -0.04 2.88 2.94 1lr6A1 ASN 16 HB3 -0.02 0.05 -0.41 -0.04 2.79 2.38 1lr6A1 ASN 16 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 1lr6A1 ASN 16 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 1lr6A1 ASN 17 H -0.07 0.44 0.19 -0.55 8.53 8.55 1lr6A1 ASN 17 HA -0.04 0.25 0.87 -0.75 4.76 5.09 1lr6A1 ASN 17 HB2 -0.05 -0.15 0.22 -0.04 2.88 2.86 1lr6A1 ASN 17 HB3 -0.08 0.13 0.03 -0.04 2.79 2.83 1lr6A1 ASN 17 HD21 -0.19 0.02 0.05 -0.04 7.03 6.86 1lr6A1 ASN 17 HD22 -0.15 0.10 0.05 -0.04 7.74 7.70 1lr6A1 SER 18 H -0.03 0.16 0.15 -0.55 8.46 8.20 1lr6A1 SER 18 HA -0.01 0.12 0.34 -0.75 4.49 4.20 1lr6A1 SER 18 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1lr6A1 SER 18 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 1lr6A1 LYS 19 H -0.02 0.01 -0.25 -0.55 8.42 7.61 1lr6A1 LYS 19 HA 0.02 0.30 1.04 -0.75 4.32 4.92 1lr6A1 LYS 19 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1lr6A1 LYS 19 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1lr6A1 LYS 19 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.31 1lr6A1 LYS 19 HG3 -0.01 0.04 -0.25 -0.04 1.46 1.19 1lr6A1 LYS 19 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 1lr6A1 LYS 19 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1lr6A1 LYS 19 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1lr6A1 LYS 19 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1lr6A1 SER 20 H -0.01 0.22 -0.25 -0.55 8.46 7.87 1lr6A1 SER 20 HA 0.09 0.07 0.65 -0.75 4.49 4.55 1lr6A1 SER 20 HB2 0.03 0.05 -0.31 -0.04 3.95 3.69 1lr6A1 SER 20 HB3 -0.09 -0.05 0.00 -0.04 3.93 3.75 1lr6A1 THR 21 H 0.18 0.10 0.06 -0.55 8.28 8.07 1lr6A1 THR 21 HA 0.07 0.38 0.91 -0.75 4.39 4.99 1lr6A1 THR 21 HB 0.08 -0.15 -0.07 -0.04 4.32 4.15 1lr6A1 THR 21 HG23 0.06 -0.00 -0.20 -0.04 1.22 1.04 1lr6A1 TRP 22 H 0.21 0.69 0.36 -0.55 7.97 8.69 1lr6A1 TRP 22 HA -0.03 0.29 1.18 -0.75 4.62 5.31 1lr6A1 TRP 22 HB2 -0.01 0.10 0.12 -0.04 3.23 3.40 1lr6A1 TRP 22 HB3 -0.09 -0.03 0.06 -0.04 3.23 3.12 1lr6A1 TRP 22 HD1 -0.06 -0.02 -0.49 -0.04 7.22 6.61 1lr6A1 TRP 22 HE1 -0.18 -0.01 -0.06 -0.04 10.20 9.91 1lr6A1 TRP 22 HE3 -0.30 -0.03 -0.10 -0.04 7.59 7.12 1lr6A1 TRP 22 HZ2 -0.41 0.01 -0.06 -0.04 7.44 6.94 1lr6A1 TRP 22 HZ3 -0.61 -0.08 -0.19 -0.04 7.13 6.22 1lr6A1 TRP 22 HH2 -0.34 -0.00 -0.10 -0.04 7.19 6.71 1lr6A1 LEU 23 H 0.15 0.51 0.41 -0.55 8.37 8.88 1lr6A1 LEU 23 HA 0.11 0.14 0.57 -0.75 4.35 4.42 1lr6A1 LEU 23 HB2 0.01 0.03 0.14 -0.04 1.64 1.79 1lr6A1 LEU 23 HB3 0.05 0.13 -0.04 -0.04 1.64 1.74 1lr6A1 LEU 23 HG 0.00 -0.05 -0.21 -0.04 1.64 1.34 1lr6A1 LEU 23 HD13 -0.17 -0.02 -0.30 -0.04 0.93 0.39 1lr6A1 LEU 23 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.69 1lr6A1 ILE 24 H 0.05 0.67 0.38 -0.55 8.25 8.79 1lr6A1 ILE 24 HA 0.13 0.41 1.04 -0.75 4.18 5.00 1lr6A1 ILE 24 HB 0.06 -0.12 0.02 -0.04 1.89 1.80 1lr6A1 ILE 24 HG12 0.12 0.04 -0.30 -0.04 1.49 1.31 1lr6A1 ILE 24 HG13 0.12 0.00 -0.40 -0.04 1.21 0.89 1lr6A1 ILE 24 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.76 1lr6A1 ILE 24 HD13 0.13 -0.01 -0.22 -0.04 0.88 0.74 1lr6A1 LEU 25 H 0.17 0.74 0.20 -0.55 8.37 8.92 1lr6A1 LEU 25 HA -0.23 -0.04 0.74 -0.75 4.35 4.07 1lr6A1 LEU 25 HB2 -0.31 0.08 0.06 -0.04 1.64 1.43 1lr6A1 LEU 25 HB3 -0.44 0.03 -0.01 -0.04 1.64 1.18 1lr6A1 LEU 25 HG -0.52 -0.02 -0.46 -0.04 1.64 0.60 1lr6A1 LEU 25 HD13 -1.48 0.02 -0.12 -0.04 0.93 -0.69 1lr6A1 LEU 25 HD23 -0.45 -0.00 -0.15 -0.04 0.89 0.24 1lr6A1 HIS 26 H -0.40 0.08 0.11 -0.55 8.41 7.65 1lr6A1 HIS 26 HA -0.31 0.04 0.35 -0.75 4.63 3.95 1lr6A1 HIS 26 HB2 -0.02 0.17 -0.14 -0.04 3.26 3.24 1lr6A1 HIS 26 HB3 -0.06 0.06 0.19 -0.04 3.20 3.35 1lr6A1 HIS 26 HD2 -0.05 0.03 -0.14 -0.04 6.97 6.76 1lr6A1 HIS 26 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 1lr6A1 TYR 27 H -0.07 -0.00 -0.17 -0.55 8.29 7.50 1lr6A1 TYR 27 HA 0.07 -0.04 0.25 -0.75 4.56 4.09 1lr6A1 TYR 27 HB2 0.08 0.27 0.06 -0.04 3.06 3.43 1lr6A1 TYR 27 HB3 0.08 -0.02 0.20 -0.04 2.98 3.20 1lr6A1 TYR 27 HD2 0.06 0.01 -0.04 -0.04 7.15 7.14 1lr6A1 TYR 27 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 1lr6A1 LYS 28 H 0.16 0.41 -0.52 -0.55 8.42 7.92 1lr6A1 LYS 28 HA 0.01 0.19 1.10 -0.75 4.32 4.86 1lr6A1 LYS 28 HB2 0.12 0.08 0.11 -0.04 1.87 2.14 1lr6A1 LYS 28 HB3 -0.35 0.04 0.05 -0.04 1.79 1.49 1lr6A1 LYS 28 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1lr6A1 LYS 28 HG3 0.07 0.08 -0.07 -0.04 1.46 1.50 1lr6A1 LYS 28 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1lr6A1 LYS 28 HD3 -0.10 0.01 0.00 -0.04 1.68 1.55 1lr6A1 LYS 28 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1lr6A1 LYS 28 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1lr6A1 VAL 29 H -0.15 0.80 0.26 -0.55 8.24 8.60 1lr6A1 VAL 29 HA -0.01 0.18 0.83 -0.75 4.13 4.39 1lr6A1 VAL 29 HB -0.29 -0.06 -0.10 -0.04 2.12 1.63 1lr6A1 VAL 29 HG13 -0.53 0.01 -0.23 -0.04 0.97 0.18 1lr6A1 VAL 29 HG23 0.08 -0.02 -0.40 -0.04 0.95 0.57 1lr6A1 TYR 30 H 0.10 0.65 0.37 -0.55 8.29 8.86 1lr6A1 TYR 30 HA -0.19 0.33 1.02 -0.75 4.56 4.98 1lr6A1 TYR 30 HB2 -0.12 -0.07 0.03 -0.04 3.06 2.86 1lr6A1 TYR 30 HB3 -0.10 0.04 -0.16 -0.04 2.98 2.72 1lr6A1 TYR 30 HD2 -0.07 0.09 -0.13 -0.04 7.15 7.01 1lr6A1 TYR 30 HE2 -0.10 0.06 -0.18 -0.04 6.85 6.59 1lr6A1 ASP 31 H -0.14 0.75 0.27 -0.55 8.40 8.74 1lr6A1 ASP 31 HA -0.08 0.15 0.94 -0.75 4.63 4.88 1lr6A1 ASP 31 HB2 -0.54 0.00 0.07 -0.04 2.71 2.21 1lr6A1 ASP 31 HB3 -0.09 0.10 0.25 -0.04 2.70 2.92 1lr6A1 LEU 32 H 0.08 0.60 0.23 -0.55 8.37 8.74 1lr6A1 LEU 32 HA -0.27 0.18 0.80 -0.75 4.35 4.32 1lr6A1 LEU 32 HB2 0.01 0.09 -0.05 -0.04 1.64 1.65 1lr6A1 LEU 32 HB3 0.00 -0.09 0.07 -0.04 1.64 1.58 1lr6A1 LEU 32 HG -0.03 0.05 -0.29 -0.04 1.64 1.33 1lr6A1 LEU 32 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 1lr6A1 LEU 32 HD23 -0.38 0.04 -0.21 -0.04 0.89 0.30 1lr6A1 THR 33 H 0.10 0.17 -0.18 -0.55 8.28 7.82 1lr6A1 THR 33 HA 0.07 0.07 0.33 -0.75 4.39 4.09 1lr6A1 THR 33 HB 0.11 -0.00 0.08 -0.04 4.32 4.46 1lr6A1 THR 33 HG23 0.07 0.05 -0.17 -0.04 1.22 1.13 1lr6A1 LYS 34 H 0.06 0.15 -0.18 -0.55 8.42 7.90 1lr6A1 LYS 34 HA 0.06 0.16 0.58 -0.75 4.32 4.36 1lr6A1 LYS 34 HB2 0.14 0.04 0.00 -0.04 1.87 2.01 1lr6A1 LYS 34 HB3 0.11 0.02 0.09 -0.04 1.79 1.97 1lr6A1 LYS 34 HG2 0.07 0.03 -0.02 -0.04 1.46 1.51 1lr6A1 LYS 34 HG3 0.08 -0.07 -0.04 -0.04 1.46 1.39 1lr6A1 LYS 34 HD2 0.11 0.03 -0.00 -0.04 1.69 1.79 1lr6A1 LYS 34 HD3 0.10 0.01 0.00 -0.04 1.68 1.74 1lr6A1 LYS 34 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.01 1lr6A1 LYS 34 HE3 0.08 -0.00 -0.00 -0.04 2.99 3.02 1lr6A1 PHE 35 H 0.02 0.30 -0.45 -0.55 8.34 7.66 1lr6A1 PHE 35 HA -0.05 0.16 0.69 -0.75 4.62 4.66 1lr6A1 PHE 35 HB2 -0.93 0.03 -0.01 -0.04 3.15 2.19 1lr6A1 PHE 35 HB3 -0.46 0.07 0.06 -0.04 3.06 2.68 1lr6A1 PHE 35 HD2 -0.07 0.03 -0.09 -0.04 7.28 7.11 1lr6A1 PHE 35 HE2 0.09 0.01 -0.10 -0.04 7.38 7.35 1lr6A1 PHE 35 HZ 0.25 -0.02 -0.06 -0.04 7.32 7.45 1lr6A1 LEU 36 H -0.02 0.43 -0.10 -0.55 8.37 8.14 1lr6A1 LEU 36 HA -0.11 0.01 0.28 -0.75 4.35 3.77 1lr6A1 LEU 36 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1lr6A1 LEU 36 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.48 1lr6A1 LEU 36 HG 0.01 0.21 0.04 -0.04 1.64 1.86 1lr6A1 LEU 36 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1lr6A1 LEU 36 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 1lr6A1 GLU 37 H -0.06 0.16 -0.31 -0.55 8.60 7.85 1lr6A1 GLU 37 HA -0.06 0.06 0.44 -0.75 4.29 3.98 1lr6A1 GLU 37 HB2 -0.02 0.04 0.00 -0.04 2.09 2.07 1lr6A1 GLU 37 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1lr6A1 GLU 37 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.26 1lr6A1 GLU 37 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1lr6A1 GLU 38 H -0.23 0.31 -0.32 -0.55 8.60 7.81 1lr6A1 GLU 38 HA -0.08 0.12 0.63 -0.75 4.29 4.21 1lr6A1 GLU 38 HB2 -0.23 0.05 0.05 -0.04 2.09 1.92 1lr6A1 GLU 38 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1lr6A1 GLU 38 HG2 0.00 0.00 -0.01 -0.04 2.34 2.30 1lr6A1 GLU 38 HG3 0.13 -0.01 0.01 -0.04 2.34 2.43 1lr6A1 HIS 39 H -0.50 0.35 -0.21 -0.55 8.41 7.51 1lr6A1 HIS 39 HA -0.46 0.03 0.36 -0.75 4.63 3.80 1lr6A1 HIS 39 HB2 -0.68 -0.00 -0.02 -0.04 3.26 2.53 1lr6A1 HIS 39 HB3 -0.22 0.14 -0.01 -0.04 3.20 3.07 1lr6A1 HIS 39 HD2 0.35 0.04 -0.00 -0.04 6.97 7.31 1lr6A1 HIS 39 HE1 0.22 0.01 -0.14 -0.04 7.75 7.80 1lr6A1 PRO 40 HA -0.11 0.12 0.40 -0.51 4.44 4.34 1lr6A1 PRO 40 HB2 -0.12 -0.05 0.09 -0.04 2.28 2.16 1lr6A1 PRO 40 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1lr6A1 PRO 40 HG2 0.07 -0.04 0.09 -0.04 2.03 2.12 1lr6A1 PRO 40 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1lr6A1 PRO 40 HD2 0.15 -0.01 0.19 -0.04 3.68 3.97 1lr6A1 PRO 40 HD3 0.09 0.25 0.24 -0.04 3.65 4.19 1lr6A1 GLY 41 H -1.13 0.07 -0.21 -0.55 8.43 6.62 1lr6A1 GLY 41 HA2 -0.09 0.08 0.38 -0.51 4.01 3.86 1lr6A1 GLY 41 HA3 -0.20 -0.03 0.26 -0.51 4.01 3.53 1lr6A1 GLY 42 H -0.20 0.52 -0.60 -0.55 8.43 7.61 1lr6A1 GLY 42 HA2 -0.01 0.13 0.29 -0.51 4.01 3.91 1lr6A1 GLY 42 HA3 0.02 0.08 0.76 -0.51 4.01 4.36 1lr6A1 GLU 43 H -0.01 0.13 0.16 -0.55 8.60 8.33 1lr6A1 GLU 43 HA 0.06 0.23 0.92 -0.75 4.29 4.75 1lr6A1 GLU 43 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.03 1lr6A1 GLU 43 HB3 -0.02 0.24 -0.06 -0.04 1.99 2.12 1lr6A1 GLU 43 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.34 1lr6A1 GLU 43 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.18 1lr6A1 GLU 44 H -0.11 0.13 0.04 -0.55 8.60 8.11 1lr6A1 GLU 44 HA -0.07 0.09 0.39 -0.75 4.29 3.94 1lr6A1 GLU 44 HB2 -0.39 0.02 0.09 -0.04 2.09 1.78 1lr6A1 GLU 44 HB3 -0.24 0.06 -0.04 -0.04 1.99 1.74 1lr6A1 GLU 44 HG2 -0.11 -0.06 0.07 -0.04 2.34 2.20 1lr6A1 GLU 44 HG3 -0.14 0.06 0.03 -0.04 2.34 2.25 1lr6A1 TYR 45 H -0.14 0.16 -0.36 -0.55 8.29 7.40 1lr6A1 TYR 45 HA 0.04 0.10 0.35 -0.75 4.56 4.30 1lr6A1 TYR 45 HB2 0.16 0.06 -0.14 -0.04 3.06 3.10 1lr6A1 TYR 45 HB3 0.10 0.01 -0.07 -0.04 2.98 2.98 1lr6A1 TYR 45 HD2 0.08 0.07 -0.07 -0.04 7.15 7.20 1lr6A1 TYR 45 HE2 0.02 0.06 0.03 -0.04 6.85 6.91 1lr6A1 LEU 46 H 0.10 0.14 -0.48 -0.55 8.37 7.59 1lr6A1 LEU 46 HA 0.04 0.09 0.47 -0.75 4.35 4.20 1lr6A1 LEU 46 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 1lr6A1 LEU 46 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 1lr6A1 LEU 46 HG -0.14 0.07 -0.04 -0.04 1.64 1.50 1lr6A1 LEU 46 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1lr6A1 LEU 46 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.53 1lr6A1 ARG 47 H 0.02 0.63 0.04 -0.55 8.46 8.59 1lr6A1 ARG 47 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1lr6A1 ARG 47 HB2 -0.01 0.02 0.09 -0.04 1.90 1.97 1lr6A1 ARG 47 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.74 1lr6A1 ARG 47 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1lr6A1 ARG 47 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1lr6A1 ARG 47 HD2 -0.02 -0.05 -0.10 -0.04 3.22 3.02 1lr6A1 ARG 47 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 1lr6A1 GLU 48 H 0.03 0.39 -0.31 -0.55 8.60 8.16 1lr6A1 GLU 48 HA 0.02 0.04 0.38 -0.75 4.29 3.98 1lr6A1 GLU 48 HB2 0.02 0.03 0.10 -0.04 2.09 2.21 1lr6A1 GLU 48 HB3 0.08 0.07 0.03 -0.04 1.99 2.12 1lr6A1 GLU 48 HG2 0.05 0.00 -0.13 -0.04 2.34 2.22 1lr6A1 GLU 48 HG3 0.03 -0.03 0.05 -0.04 2.34 2.36 1lr6A1 GLN 49 H 0.05 0.22 -0.58 -0.55 8.47 7.61 1lr6A1 GLN 49 HA 0.04 0.14 0.74 -0.75 4.36 4.53 1lr6A1 GLN 49 HB2 0.04 0.09 0.05 -0.04 2.15 2.29 1lr6A1 GLN 49 HB3 0.03 -0.15 0.01 -0.04 2.02 1.87 1lr6A1 GLN 49 HG2 0.08 0.13 -0.07 -0.04 2.40 2.50 1lr6A1 GLN 49 HG3 0.06 -0.11 -0.00 -0.04 2.39 2.30 1lr6A1 GLN 49 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.88 1lr6A1 GLN 49 HE22 0.07 -0.01 -0.22 -0.04 7.69 7.49 1lr6A1 ALA 50 H 0.03 0.21 -0.24 -0.55 8.40 7.86 1lr6A1 ALA 50 HA 0.06 0.03 0.48 -0.75 4.34 4.15 1lr6A1 ALA 50 HB3 0.03 0.02 0.20 -0.04 1.41 1.62 1lr6A1 GLY 51 H 0.11 0.75 0.44 -0.55 8.43 9.18 1lr6A1 GLY 51 HA2 0.08 0.09 0.19 -0.51 4.01 3.86 1lr6A1 GLY 51 HA3 0.03 0.16 0.57 -0.51 4.01 4.26 1lr6A1 GLY 52 H 0.06 0.38 -0.03 -0.55 8.43 8.30 1lr6A1 GLY 52 HA2 0.07 0.10 0.73 -0.51 4.01 4.39 1lr6A1 GLY 52 HA3 0.05 0.08 0.26 -0.51 4.01 3.88 1lr6A1 ASP 53 H 0.04 0.19 0.17 -0.55 8.40 8.26 1lr6A1 ASP 53 HA 0.02 0.04 0.79 -0.75 4.63 4.73 1lr6A1 ASP 53 HB2 0.06 0.04 0.12 -0.04 2.71 2.89 1lr6A1 ASP 53 HB3 0.03 0.06 0.22 -0.04 2.70 2.96 1lr6A1 ALA 54 H -0.04 0.76 0.41 -0.55 8.40 8.98 1lr6A1 ALA 54 HA 0.00 0.20 0.93 -0.75 4.34 4.72 1lr6A1 ALA 54 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1lr6A1 THR 55 H -0.09 0.12 -0.02 -0.55 8.28 7.74 1lr6A1 THR 55 HA -0.18 0.09 0.46 -0.75 4.39 4.00 1lr6A1 THR 55 HB -0.19 0.04 0.14 -0.04 4.32 4.28 1lr6A1 THR 55 HG23 -0.71 0.05 -0.02 -0.04 1.22 0.50 1lr6A1 GLU 56 H -0.04 0.14 -0.07 -0.55 8.60 8.08 1lr6A1 GLU 56 HA 0.00 0.08 0.38 -0.75 4.29 4.00 1lr6A1 GLU 56 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1lr6A1 GLU 56 HB3 0.01 0.08 -0.03 -0.04 1.99 2.00 1lr6A1 GLU 56 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 1lr6A1 GLU 56 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 1lr6A1 ASN 57 H 0.03 0.11 -0.28 -0.55 8.53 7.85 1lr6A1 ASN 57 HA 0.02 0.08 0.41 -0.75 4.76 4.52 1lr6A1 ASN 57 HB2 0.07 0.09 0.07 -0.04 2.88 3.06 1lr6A1 ASN 57 HB3 0.04 0.03 0.01 -0.04 2.79 2.84 1lr6A1 ASN 57 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1lr6A1 ASN 57 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 1lr6A1 PHE 58 H 0.17 0.53 -0.12 -0.55 8.34 8.36 1lr6A1 PHE 58 HA 0.09 0.02 0.38 -0.75 4.62 4.36 1lr6A1 PHE 58 HB2 -0.11 0.06 0.10 -0.04 3.15 3.16 1lr6A1 PHE 58 HB3 -0.08 0.12 0.21 -0.04 3.06 3.27 1lr6A1 PHE 58 HD2 -0.19 0.02 -0.07 -0.04 7.28 7.00 1lr6A1 PHE 58 HE2 -0.40 0.01 -0.08 -0.04 7.38 6.86 1lr6A1 PHE 58 HZ -0.20 -0.02 -0.13 -0.04 7.32 6.93 1lr6A1 GLU 59 H 0.14 0.54 -0.06 -0.55 8.60 8.68 1lr6A1 GLU 59 HA -0.03 -0.00 0.53 -0.75 4.29 4.03 1lr6A1 GLU 59 HB2 0.06 0.07 0.10 -0.04 2.09 2.27 1lr6A1 GLU 59 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 1lr6A1 GLU 59 HG2 0.22 0.08 0.06 -0.04 2.34 2.66 1lr6A1 GLU 59 HG3 0.17 -0.04 -0.01 -0.04 2.34 2.41 1lr6A1 ASP 60 H 0.02 0.42 -0.24 -0.55 8.40 8.05 1lr6A1 ASP 60 HA -0.02 0.01 0.40 -0.75 4.63 4.27 1lr6A1 ASP 60 HB2 0.00 0.24 0.22 -0.04 2.71 3.14 1lr6A1 ASP 60 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 1lr6A1 VAL 61 H -0.05 0.38 -0.19 -0.55 8.24 7.83 1lr6A1 VAL 61 HA -0.12 0.05 0.47 -0.75 4.13 3.77 1lr6A1 VAL 61 HB -0.25 -0.05 -0.02 -0.04 2.12 1.76 1lr6A1 VAL 61 HG13 -0.14 0.01 0.01 -0.04 0.97 0.82 1lr6A1 VAL 61 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.81 1lr6A1 GLY 62 H -0.13 0.14 -0.41 -0.55 8.43 7.48 1lr6A1 GLY 62 HA2 -0.11 0.04 0.32 -0.51 4.01 3.75 1lr6A1 GLY 62 HA3 -0.11 0.08 0.47 -0.51 4.01 3.94 1lr6A1 HIS 63 H -0.20 0.14 0.11 -0.55 8.41 7.91 1lr6A1 HIS 63 HA -0.14 0.08 0.53 -0.75 4.63 4.34 1lr6A1 HIS 63 HB2 -0.62 0.00 0.06 -0.04 3.26 2.66 1lr6A1 HIS 63 HB3 -0.13 -0.06 -0.01 -0.04 3.20 2.95 1lr6A1 HIS 63 HD2 0.08 -0.07 -0.01 -0.04 6.97 6.93 1lr6A1 HIS 63 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 1lr6A1 SER 64 H 0.01 0.07 0.19 -0.55 8.46 8.18 1lr6A1 SER 64 HA 0.00 0.21 0.45 -0.75 4.49 4.40 1lr6A1 SER 64 HB2 0.02 -0.03 0.20 -0.04 3.95 4.09 1lr6A1 SER 64 HB3 -0.00 0.17 0.17 -0.04 3.93 4.23 1lr6A1 THR 65 H 0.02 0.21 0.19 -0.55 8.28 8.15 1lr6A1 THR 65 HA 0.04 0.15 0.43 -0.75 4.39 4.26 1lr6A1 THR 65 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 1lr6A1 THR 65 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1lr6A1 ASP 66 H 0.04 0.06 -0.14 -0.55 8.40 7.81 1lr6A1 ASP 66 HA 0.04 0.14 0.43 -0.75 4.63 4.49 1lr6A1 ASP 66 HB2 0.05 -0.05 0.07 -0.04 2.71 2.74 1lr6A1 ASP 66 HB3 0.05 0.08 -0.02 -0.04 2.70 2.77 1lr6A1 ALA 67 H 0.10 0.06 -0.24 -0.55 8.40 7.76 1lr6A1 ALA 67 HA 0.15 0.09 0.39 -0.75 4.34 4.22 1lr6A1 ALA 67 HB3 0.24 0.04 0.05 -0.04 1.41 1.71 1lr6A1 ARG 68 H 0.12 0.43 -0.28 -0.55 8.46 8.17 1lr6A1 ARG 68 HA 0.17 0.02 0.35 -0.75 4.34 4.12 1lr6A1 ARG 68 HB2 0.08 0.09 0.08 -0.04 1.90 2.12 1lr6A1 ARG 68 HB3 0.11 -0.01 -0.02 -0.04 1.80 1.83 1lr6A1 ARG 68 HG2 0.31 -0.06 -0.05 -0.04 1.67 1.83 1lr6A1 ARG 68 HG3 0.15 0.11 -0.08 -0.04 1.67 1.82 1lr6A1 ARG 68 HD2 0.07 -0.05 -0.12 -0.04 3.22 3.08 1lr6A1 ARG 68 HD3 0.10 -0.04 -0.05 -0.04 3.22 3.19 1lr6A1 GLU 69 H 0.05 0.40 -0.27 -0.55 8.60 8.24 1lr6A1 GLU 69 HA 0.01 0.04 0.42 -0.75 4.29 4.01 1lr6A1 GLU 69 HB2 0.03 0.08 0.20 -0.04 2.09 2.35 1lr6A1 GLU 69 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.93 1lr6A1 GLU 69 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 1lr6A1 GLU 69 HG3 0.01 -0.07 -0.00 -0.04 2.34 2.24 1lr6A1 LEU 70 H 0.04 0.43 -0.24 -0.55 8.37 8.05 1lr6A1 LEU 70 HA -0.06 0.04 0.46 -0.75 4.35 4.03 1lr6A1 LEU 70 HB2 0.05 -0.00 0.09 -0.04 1.64 1.73 1lr6A1 LEU 70 HB3 0.07 0.09 0.17 -0.04 1.64 1.93 1lr6A1 LEU 70 HG 0.02 -0.01 -0.26 -0.04 1.64 1.35 1lr6A1 LEU 70 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1lr6A1 LEU 70 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.02 1lr6A1 SER 71 H 0.04 0.58 -0.10 -0.55 8.46 8.44 1lr6A1 SER 71 HA 0.15 -0.02 0.30 -0.75 4.49 4.17 1lr6A1 SER 71 HB2 -0.18 -0.08 -0.00 -0.04 3.95 3.65 1lr6A1 SER 71 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1lr6A1 LYS 72 H 0.01 0.34 -0.57 -0.55 8.42 7.64 1lr6A1 LYS 72 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 1lr6A1 LYS 72 HB2 -0.05 0.17 0.07 -0.04 1.87 2.02 1lr6A1 LYS 72 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 1lr6A1 LYS 72 HG2 0.02 0.27 0.12 -0.04 1.46 1.83 1lr6A1 LYS 72 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1lr6A1 LYS 72 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1lr6A1 LYS 72 HD3 0.09 -0.07 -0.08 -0.04 1.68 1.58 1lr6A1 LYS 72 HE2 0.06 0.10 -0.03 -0.04 2.99 3.07 1lr6A1 LYS 72 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1lr6A1 THR 73 H -0.26 0.50 -0.25 -0.55 8.28 7.71 1lr6A1 THR 73 HA -0.22 0.08 0.50 -0.75 4.39 4.00 1lr6A1 THR 73 HB -0.36 -0.05 0.13 -0.04 4.32 4.00 1lr6A1 THR 73 HG23 -0.21 0.01 0.07 -0.04 1.22 1.05 1lr6A1 PHE 74 H -0.14 0.46 -0.35 -0.55 8.34 7.76 1lr6A1 PHE 74 HA -0.08 0.18 0.80 -0.75 4.62 4.77 1lr6A1 PHE 74 HB2 0.07 0.10 0.04 -0.04 3.15 3.31 1lr6A1 PHE 74 HB3 -0.02 -0.03 0.09 -0.04 3.06 3.05 1lr6A1 PHE 74 HD2 -0.15 0.04 -0.01 -0.04 7.28 7.12 1lr6A1 PHE 74 HE2 -0.36 -0.03 -0.12 -0.04 7.38 6.83 1lr6A1 PHE 74 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.19 1lr6A1 ILE 75 H -0.16 0.34 -0.22 -0.55 8.25 7.66 1lr6A1 ILE 75 HA -0.57 0.13 0.68 -0.75 4.18 3.67 1lr6A1 ILE 75 HB -0.24 0.12 0.16 -0.04 1.89 1.89 1lr6A1 ILE 75 HG12 -1.18 -0.05 -0.06 -0.04 1.49 0.16 1lr6A1 ILE 75 HG13 -0.38 0.03 0.02 -0.04 1.21 0.84 1lr6A1 ILE 75 HG23 -0.29 -0.01 -0.03 -0.04 0.93 0.56 1lr6A1 ILE 75 HD13 -0.16 -0.00 0.02 -0.04 0.88 0.69 1lr6A1 ILE 76 H -0.37 0.53 0.43 -0.55 8.25 8.29 1lr6A1 ILE 76 HA -0.17 0.24 0.98 -0.75 4.18 4.47 1lr6A1 ILE 76 HB -0.25 -0.04 0.11 -0.04 1.89 1.66 1lr6A1 ILE 76 HG12 -0.68 0.09 -0.13 -0.04 1.49 0.72 1lr6A1 ILE 76 HG13 -0.61 -0.02 -0.31 -0.04 1.21 0.23 1lr6A1 ILE 76 HG23 -0.27 0.03 -0.10 -0.04 0.93 0.54 1lr6A1 ILE 76 HD13 -1.80 -0.03 -0.14 -0.04 0.88 -1.13 1lr6A1 GLY 77 H -0.23 0.24 0.32 -0.55 8.43 8.21 1lr6A1 GLY 77 HA2 -0.14 0.02 0.42 -0.51 4.01 3.81 1lr6A1 GLY 77 HA3 0.08 0.14 0.59 -0.51 4.01 4.31 1lr6A1 GLU 78 H -0.08 0.65 0.42 -0.55 8.60 9.05 1lr6A1 GLU 78 HA 0.05 0.09 1.12 -0.75 4.29 4.80 1lr6A1 GLU 78 HB2 -0.05 -0.05 0.01 -0.04 2.09 1.96 1lr6A1 GLU 78 HB3 0.20 0.12 0.15 -0.04 1.99 2.41 1lr6A1 GLU 78 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1lr6A1 GLU 78 HG3 -0.10 -0.09 -0.34 -0.04 2.34 1.77 1lr6A1 LEU 79 H 0.19 0.65 0.23 -0.55 8.37 8.89 1lr6A1 LEU 79 HA 0.22 0.11 0.53 -0.75 4.35 4.46 1lr6A1 LEU 79 HB2 0.20 -0.08 -0.03 -0.04 1.64 1.69 1lr6A1 LEU 79 HB3 0.13 0.01 0.08 -0.04 1.64 1.82 1lr6A1 LEU 79 HG 0.08 0.14 -0.27 -0.04 1.64 1.55 1lr6A1 LEU 79 HD13 0.16 0.02 -0.04 -0.04 0.93 1.02 1lr6A1 LEU 79 HD23 0.13 0.01 -0.15 -0.04 0.89 0.84 1lr6A1 HIS 80 H 0.25 0.68 0.30 -0.55 8.41 9.09 1lr6A1 HIS 80 HA -0.16 0.12 0.34 -0.75 4.63 4.18 1lr6A1 HIS 80 HB2 0.05 0.06 -0.21 -0.04 3.26 3.12 1lr6A1 HIS 80 HB3 0.00 -0.15 0.05 -0.04 3.20 3.05 1lr6A1 HIS 80 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.92 1lr6A1 HIS 80 HE1 -0.10 0.06 0.01 -0.04 7.75 7.68 1lr6A1 PRO 81 HA -0.19 0.10 0.41 -0.51 4.44 4.26 1lr6A1 PRO 81 HB2 -0.21 -0.01 0.06 -0.04 2.28 2.08 1lr6A1 PRO 81 HB3 -0.20 0.06 0.09 -0.04 2.02 1.92 1lr6A1 PRO 81 HG2 -0.64 0.05 0.08 -0.04 2.03 1.48 1lr6A1 PRO 81 HG3 -0.53 0.11 0.10 -0.04 2.03 1.66 1lr6A1 PRO 81 HD2 -1.53 0.05 0.19 -0.04 3.68 2.35 1lr6A1 PRO 81 HD3 -1.35 0.19 0.19 -0.04 3.65 2.65 1lr6A1 ASP 82 H 0.65 0.09 -0.27 -0.55 8.40 8.32 1lr6A1 ASP 82 HA 0.02 0.12 0.42 -0.75 4.63 4.43 1lr6A1 ASP 82 HB2 -0.18 -0.05 -0.00 -0.04 2.71 2.43 1lr6A1 ASP 82 HB3 -0.06 0.04 0.03 -0.04 2.70 2.67 1lr6A1 ASP 83 H 0.08 0.45 -0.34 -0.55 8.40 8.03 1lr6A1 ASP 83 HA 0.01 0.19 0.79 -0.75 4.63 4.86 1lr6A1 ASP 83 HB2 0.07 0.10 0.09 -0.04 2.71 2.92 1lr6A1 ASP 83 HB3 0.05 0.00 0.13 -0.04 2.70 2.85 1lr6A1 ARG 84 H -0.06 0.38 -0.39 -0.55 8.46 7.84 1lr6A1 ARG 84 HA -0.07 0.08 0.43 -0.75 4.34 4.03 1lr6A1 ARG 84 HB2 -0.21 0.16 0.10 -0.04 1.90 1.91 1lr6A1 ARG 84 HB3 -0.47 -0.04 0.04 -0.04 1.80 1.29 1lr6A1 ARG 84 HG2 -0.50 -0.09 -0.13 -0.04 1.67 0.91 1lr6A1 ARG 84 HG3 -0.21 0.12 -0.18 -0.04 1.67 1.36 1lr6A1 ARG 84 HD2 -0.35 -0.00 0.01 -0.04 3.22 2.83 1lr6A1 ARG 84 HD3 -1.16 -0.05 -0.02 -0.04 3.22 1.95