============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 35 0.900 9.220 9.208 -1.460 -99.200 -91.000 TYR 36 0.840 1.988 7.796 -1.893 -99.200 -91.000 TYR 40 0.840 2.756 -7.452 -0.142 -99.200 -91.000 TRP 47 1.040 7.101 -6.731 8.400 -99.200 -91.000 TRP6 47 1.020 4.840 -6.160 8.179 -99.200 -91.000 HIS 59 0.900 -0.692 3.061 -9.700 -99.200 -91.000 TRP 67 1.040 -3.608 -18.600 -5.770 -99.200 -91.000 TRP6 67 1.020 -5.413 -17.829 -7.038 -99.200 -91.000 TYR 71 0.840 -1.036 -11.562 0.709 -99.200 -91.000 TYR 74 0.840 0.251 -2.137 8.480 -99.200 -91.000 HIS 88 0.900 -3.217 -2.705 8.045 -99.200 -91.000 PHE 89 1.000 -6.402 -2.685 0.510 -99.200 -91.000 PHE 91 1.000 -5.103 -7.946 -0.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwrA16 ALA 1 HA -0.00 -0.08 0.20 -0.75 4.34 3.71 1lwrA16 ALA 1 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 1lwrA16 GLY 2 H -0.00 0.02 0.13 -0.55 8.43 8.04 1lwrA16 GLY 2 HA2 -0.01 0.19 0.78 -0.51 4.01 4.46 1lwrA16 GLY 2 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 1lwrA16 PRO 3 HA 0.00 0.05 0.41 -0.51 4.44 4.40 1lwrA16 PRO 3 HB2 0.01 0.14 -0.11 -0.04 2.28 2.28 1lwrA16 PRO 3 HB3 0.00 -0.13 0.21 -0.04 2.02 2.05 1lwrA16 PRO 3 HG2 -0.02 0.02 -0.27 -0.04 2.03 1.72 1lwrA16 PRO 3 HG3 -0.02 -0.03 -0.08 -0.04 2.03 1.86 1lwrA16 PRO 3 HD2 -0.01 0.11 -0.15 -0.04 3.68 3.59 1lwrA16 PRO 3 HD3 -0.02 0.17 0.04 -0.04 3.65 3.81 1lwrA16 SER 4 H 0.02 0.57 0.34 -0.55 8.46 8.84 1lwrA16 SER 4 HA 0.02 0.12 0.83 -0.75 4.49 4.71 1lwrA16 SER 4 HB2 0.02 -0.07 0.09 -0.04 3.95 3.95 1lwrA16 SER 4 HB3 0.02 -0.02 0.13 -0.04 3.93 4.01 1lwrA16 ALA 5 H 0.03 0.04 0.08 -0.55 8.40 8.01 1lwrA16 ALA 5 HA 0.05 0.19 0.34 -0.75 4.34 4.17 1lwrA16 ALA 5 HB3 0.05 -0.05 -0.19 -0.04 1.41 1.18 1lwrA16 PRO 6 HA 0.02 0.05 0.36 -0.51 4.44 4.37 1lwrA16 PRO 6 HB2 -0.05 0.02 -0.20 -0.04 2.28 2.01 1lwrA16 PRO 6 HB3 0.02 -0.03 -0.21 -0.04 2.02 1.75 1lwrA16 PRO 6 HG2 -0.03 0.00 -0.12 -0.04 2.03 1.83 1lwrA16 PRO 6 HG3 0.07 0.02 -0.12 -0.04 2.03 1.97 1lwrA16 PRO 6 HD2 0.06 0.13 0.18 -0.04 3.68 4.00 1lwrA16 PRO 6 HD3 0.09 0.19 0.16 -0.04 3.65 4.04 1lwrA16 LYS 7 H -0.00 0.52 0.26 -0.55 8.42 8.65 1lwrA16 LYS 7 HA 0.02 0.16 0.87 -0.75 4.32 4.62 1lwrA16 LYS 7 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 1lwrA16 LYS 7 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 1lwrA16 LYS 7 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 1lwrA16 LYS 7 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 1lwrA16 LYS 7 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1lwrA16 LYS 7 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1lwrA16 LYS 7 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1lwrA16 LYS 7 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1lwrA16 LEU 8 H 0.04 0.18 0.07 -0.55 8.37 8.12 1lwrA16 LEU 8 HA -0.10 0.37 1.00 -0.75 4.35 4.87 1lwrA16 LEU 8 HB2 0.14 -0.01 0.01 -0.04 1.64 1.75 1lwrA16 LEU 8 HB3 -0.16 -0.01 -0.12 -0.04 1.64 1.31 1lwrA16 LEU 8 HG 0.02 0.00 -0.34 -0.04 1.64 1.28 1lwrA16 LEU 8 HD13 0.07 -0.00 -0.34 -0.04 0.93 0.61 1lwrA16 LEU 8 HD23 -0.11 0.04 -0.31 -0.04 0.89 0.46 1lwrA16 GLU 9 H -0.11 0.57 0.29 -0.55 8.60 8.80 1lwrA16 GLU 9 HA 0.05 0.15 0.86 -0.75 4.29 4.59 1lwrA16 GLU 9 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 1lwrA16 GLU 9 HB3 -0.03 0.02 -0.00 -0.04 1.99 1.93 1lwrA16 GLU 9 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1lwrA16 GLU 9 HG3 -0.02 -0.00 -0.15 -0.04 2.34 2.13 1lwrA16 GLY 10 H 0.10 0.17 0.20 -0.55 8.43 8.35 1lwrA16 GLY 10 HA2 -0.34 0.26 0.96 -0.51 4.01 4.38 1lwrA16 GLY 10 HA3 0.28 0.01 0.22 -0.51 4.01 4.01 1lwrA16 GLN 11 H -0.16 0.69 0.36 -0.55 8.47 8.81 1lwrA16 GLN 11 HA -0.04 0.14 0.78 -0.75 4.36 4.48 1lwrA16 GLN 11 HB2 -0.10 -0.00 0.10 -0.04 2.15 2.11 1lwrA16 GLN 11 HB3 -0.07 0.00 -0.02 -0.04 2.02 1.89 1lwrA16 GLN 11 HG2 -0.04 0.03 0.02 -0.04 2.40 2.37 1lwrA16 GLN 11 HG3 -0.06 -0.02 -0.48 -0.04 2.39 1.79 1lwrA16 GLN 11 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1lwrA16 GLN 11 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.53 1lwrA16 MET 12 H -0.05 0.19 0.13 -0.55 8.47 8.19 1lwrA16 MET 12 HA -0.14 0.20 1.02 -0.75 4.52 4.85 1lwrA16 MET 12 HB2 -0.07 0.01 -0.03 -0.04 2.15 2.02 1lwrA16 MET 12 HB3 -0.03 -0.01 0.08 -0.04 2.03 2.03 1lwrA16 MET 12 HG2 -0.06 0.04 -0.22 -0.04 2.63 2.35 1lwrA16 MET 12 HG3 -0.13 0.02 -0.09 -0.04 2.56 2.33 1lwrA16 MET 12 HE3 0.06 -0.01 -0.09 -0.04 2.10 2.02 1lwrA16 GLY 13 H -0.10 0.77 0.32 -0.55 8.43 8.87 1lwrA16 GLY 13 HA2 -0.04 0.15 0.58 -0.51 4.01 4.18 1lwrA16 GLY 13 HA3 -0.05 0.01 0.33 -0.51 4.01 3.78 1lwrA16 GLU 14 H -0.01 0.21 0.16 -0.55 8.60 8.41 1lwrA16 GLU 14 HA 0.02 0.12 0.24 -0.75 4.29 3.91 1lwrA16 GLU 14 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1lwrA16 GLU 14 HB3 0.03 0.05 0.18 -0.04 1.99 2.21 1lwrA16 GLU 14 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1lwrA16 GLU 14 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.40 1lwrA16 ASP 15 H -0.01 -0.01 -1.23 -0.55 8.40 6.61 1lwrA16 ASP 15 HA 0.09 0.20 0.64 -0.75 4.63 4.79 1lwrA16 ASP 15 HB2 -0.04 -0.22 0.08 -0.04 2.71 2.49 1lwrA16 ASP 15 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 1lwrA16 GLY 16 H -0.03 0.53 0.02 -0.55 8.43 8.41 1lwrA16 GLY 16 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 1lwrA16 GLY 16 HA3 -0.11 0.27 0.69 -0.51 4.01 4.36 1lwrA16 ASN 17 H -0.32 0.11 -0.37 -0.55 8.53 7.41 1lwrA16 ASN 17 HA -0.31 0.23 0.66 -0.75 4.76 4.58 1lwrA16 ASN 17 HB2 -0.38 -0.11 0.06 -0.04 2.88 2.41 1lwrA16 ASN 17 HB3 -0.87 0.16 -0.22 -0.04 2.79 1.81 1lwrA16 ASN 17 HD21 -1.49 0.10 -0.18 -0.04 7.03 5.42 1lwrA16 ASN 17 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.67 1lwrA16 SER 18 H -0.15 -0.04 0.02 -0.55 8.46 7.74 1lwrA16 SER 18 HA -0.11 0.15 0.82 -0.75 4.49 4.60 1lwrA16 SER 18 HB2 -0.07 -0.15 0.20 -0.04 3.95 3.88 1lwrA16 SER 18 HB3 -0.07 0.10 0.01 -0.04 3.93 3.93 1lwrA16 ILE 19 H -0.15 0.80 0.43 -0.55 8.25 8.77 1lwrA16 ILE 19 HA -0.26 0.14 0.84 -0.75 4.18 4.15 1lwrA16 ILE 19 HB -0.22 0.11 0.16 -0.04 1.89 1.90 1lwrA16 ILE 19 HG12 -0.27 -0.05 -0.52 -0.04 1.49 0.61 1lwrA16 ILE 19 HG13 -0.37 -0.01 -0.20 -0.04 1.21 0.59 1lwrA16 ILE 19 HG23 -0.40 -0.02 -0.30 -0.04 0.93 0.17 1lwrA16 ILE 19 HD13 -0.99 0.02 -0.20 -0.04 0.88 -0.33 1lwrA16 LYS 20 H -0.21 0.67 0.35 -0.55 8.42 8.69 1lwrA16 LYS 20 HA -0.15 0.16 1.04 -0.75 4.32 4.61 1lwrA16 LYS 20 HB2 -0.14 -0.01 0.16 -0.04 1.87 1.84 1lwrA16 LYS 20 HB3 -0.14 0.02 -0.03 -0.04 1.79 1.60 1lwrA16 LYS 20 HG2 -0.11 0.03 -0.13 -0.04 1.46 1.20 1lwrA16 LYS 20 HG3 -0.12 -0.08 -0.33 -0.04 1.46 0.88 1lwrA16 LYS 20 HD2 -0.12 0.02 -0.09 -0.04 1.69 1.47 1lwrA16 LYS 20 HD3 -0.09 -0.02 -0.11 -0.04 1.68 1.41 1lwrA16 LYS 20 HE2 -0.09 -0.06 -0.21 -0.04 2.99 2.59 1lwrA16 LYS 20 HE3 -0.10 0.02 -0.15 -0.04 2.99 2.71 1lwrA16 VAL 21 H -0.18 0.71 0.34 -0.55 8.24 8.56 1lwrA16 VAL 21 HA -0.53 0.21 0.89 -0.75 4.13 3.94 1lwrA16 VAL 21 HB -0.24 -0.03 0.12 -0.04 2.12 1.93 1lwrA16 VAL 21 HG13 -0.46 0.00 -0.25 -0.04 0.97 0.22 1lwrA16 VAL 21 HG23 -0.42 -0.01 -0.25 -0.04 0.95 0.22 1lwrA16 ASN 22 H -0.26 0.79 0.35 -0.55 8.53 8.85 1lwrA16 ASN 22 HA -0.08 0.11 0.93 -0.75 4.76 4.97 1lwrA16 ASN 22 HB2 -0.10 -0.09 0.13 -0.04 2.88 2.79 1lwrA16 ASN 22 HB3 -0.07 0.05 -0.01 -0.04 2.79 2.72 1lwrA16 ASN 22 HD21 -0.07 -0.02 -0.09 -0.04 7.03 6.80 1lwrA16 ASN 22 HD22 -0.08 -0.02 -0.14 -0.04 7.74 7.45 1lwrA16 LEU 23 H -0.11 0.69 0.32 -0.55 8.37 8.73 1lwrA16 LEU 23 HA -0.18 0.15 0.57 -0.75 4.35 4.13 1lwrA16 LEU 23 HB2 -0.35 0.01 -0.03 -0.04 1.64 1.23 1lwrA16 LEU 23 HB3 -0.60 0.01 -0.15 -0.04 1.64 0.86 1lwrA16 LEU 23 HG -0.25 -0.02 -0.18 -0.04 1.64 1.15 1lwrA16 LEU 23 HD13 -0.85 -0.01 -0.34 -0.04 0.93 -0.31 1lwrA16 LEU 23 HD23 -0.29 0.01 -0.38 -0.04 0.89 0.19 1lwrA16 ILE 24 H -0.07 0.80 0.33 -0.55 8.25 8.76 1lwrA16 ILE 24 HA -0.02 0.06 0.59 -0.75 4.18 4.06 1lwrA16 ILE 24 HB -0.02 -0.12 0.30 -0.04 1.89 2.02 1lwrA16 ILE 24 HG12 -0.05 0.13 -0.02 -0.04 1.49 1.52 1lwrA16 ILE 24 HG13 -0.02 -0.06 -0.05 -0.04 1.21 1.04 1lwrA16 ILE 24 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 1lwrA16 ILE 24 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 1lwrA16 LYS 25 H 0.02 0.21 0.24 -0.55 8.42 8.33 1lwrA16 LYS 25 HA 0.04 0.06 0.46 -0.75 4.32 4.13 1lwrA16 LYS 25 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 1lwrA16 LYS 25 HB3 0.04 -0.09 -0.05 -0.04 1.79 1.65 1lwrA16 LYS 25 HG2 0.13 0.00 -0.05 -0.04 1.46 1.49 1lwrA16 LYS 25 HG3 0.13 0.11 -0.03 -0.04 1.46 1.63 1lwrA16 LYS 25 HD2 0.04 -0.09 -0.02 -0.04 1.69 1.58 1lwrA16 LYS 25 HD3 0.10 0.01 -0.05 -0.04 1.68 1.70 1lwrA16 LYS 25 HE2 0.12 0.17 0.02 -0.04 2.99 3.26 1lwrA16 LYS 25 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 1lwrA16 GLN 26 H 0.03 0.05 0.04 -0.55 8.47 8.04 1lwrA16 GLN 26 HA 0.01 0.19 0.84 -0.75 4.36 4.65 1lwrA16 GLN 26 HB2 0.01 0.00 -0.07 -0.04 2.15 2.06 1lwrA16 GLN 26 HB3 0.01 0.09 -0.17 -0.04 2.02 1.90 1lwrA16 GLN 26 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.32 1lwrA16 GLN 26 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.34 1lwrA16 GLN 26 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1lwrA16 GLN 26 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 1lwrA16 ASP 27 H 0.02 0.21 0.06 -0.55 8.40 8.14 1lwrA16 ASP 27 HA 0.01 0.13 0.95 -0.75 4.63 4.96 1lwrA16 ASP 27 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 1lwrA16 ASP 27 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1lwrA16 ASP 28 H 0.01 -0.05 0.11 -0.55 8.40 7.92 1lwrA16 ASP 28 HA 0.00 0.21 0.86 -0.75 4.63 4.94 1lwrA16 ASP 28 HB2 -0.00 -0.17 -0.02 -0.04 2.71 2.48 1lwrA16 ASP 28 HB3 -0.01 0.12 -0.04 -0.04 2.70 2.73 1lwrA16 GLY 29 H -0.00 -0.24 0.19 -0.55 8.43 7.84 1lwrA16 GLY 29 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 1lwrA16 GLY 29 HA3 -0.01 0.35 0.87 -0.51 4.01 4.72 1lwrA16 GLY 30 H -0.00 -0.03 0.18 -0.55 8.43 8.04 1lwrA16 GLY 30 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1lwrA16 GLY 30 HA3 -0.01 0.24 0.71 -0.51 4.01 4.45 1lwrA16 SER 31 H -0.00 -0.26 -0.05 -0.55 8.46 7.60 1lwrA16 SER 31 HA -0.01 -0.04 0.22 -0.75 4.49 3.90 1lwrA16 SER 31 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.81 1lwrA16 SER 31 HB3 -0.00 0.18 0.03 -0.04 3.93 4.09 1lwrA16 PRO 32 HA -0.03 0.23 0.63 -0.51 4.44 4.76 1lwrA16 PRO 32 HB2 -0.03 -0.16 0.19 -0.04 2.28 2.23 1lwrA16 PRO 32 HB3 -0.02 0.08 0.05 -0.04 2.02 2.08 1lwrA16 PRO 32 HG2 -0.02 0.06 -0.13 -0.04 2.03 1.90 1lwrA16 PRO 32 HG3 -0.02 0.25 -0.16 -0.04 2.03 2.07 1lwrA16 PRO 32 HD2 -0.02 0.02 -0.32 -0.04 3.68 3.32 1lwrA16 PRO 32 HD3 -0.01 -0.11 -1.04 -0.04 3.65 2.45 1lwrA16 ILE 33 H -0.05 0.27 -0.87 -0.55 8.25 7.05 1lwrA16 ILE 33 HA -0.12 0.14 0.50 -0.75 4.18 3.94 1lwrA16 ILE 33 HB -0.07 0.01 -0.02 -0.04 1.89 1.76 1lwrA16 ILE 33 HG12 -0.03 -0.20 -0.16 -0.04 1.49 1.06 1lwrA16 ILE 33 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 1lwrA16 ILE 33 HG23 -0.25 0.03 -0.12 -0.04 0.93 0.54 1lwrA16 ILE 33 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.72 1lwrA16 ARG 34 H -0.30 0.91 0.26 -0.55 8.46 8.78 1lwrA16 ARG 34 HA -0.24 0.05 0.77 -0.75 4.34 4.17 1lwrA16 ARG 34 HB2 -0.43 -0.05 -0.13 -0.04 1.90 1.25 1lwrA16 ARG 34 HB3 -0.31 -0.03 -0.06 -0.04 1.80 1.36 1lwrA16 ARG 34 HG2 -0.11 0.06 -0.17 -0.04 1.67 1.41 1lwrA16 ARG 34 HG3 -0.14 -0.01 -0.52 -0.04 1.67 0.95 1lwrA16 ARG 34 HD2 -0.10 0.01 -0.36 -0.04 3.22 2.73 1lwrA16 ARG 34 HD3 -0.05 -0.01 -0.12 -0.04 3.22 2.99 1lwrA16 HIS 35 H -0.24 -0.03 0.18 -0.55 8.41 7.77 1lwrA16 HIS 35 HA -0.30 0.02 0.42 -0.75 4.63 4.02 1lwrA16 HIS 35 HB2 -0.09 0.01 0.07 -0.04 3.26 3.21 1lwrA16 HIS 35 HB3 -0.10 -0.03 -0.32 -0.04 3.20 2.70 1lwrA16 HIS 35 HD2 -0.08 -0.08 -0.48 -0.04 6.97 6.29 1lwrA16 HIS 35 HE1 -0.05 -0.00 -0.13 -0.04 7.75 7.52 1lwrA16 TYR 36 H 0.14 0.13 0.26 -0.55 8.29 8.27 1lwrA16 TYR 36 HA 0.09 0.28 0.98 -0.75 4.56 5.16 1lwrA16 TYR 36 HB2 0.01 -0.12 -0.01 -0.04 3.06 2.90 1lwrA16 TYR 36 HB3 0.02 0.09 -0.05 -0.04 2.98 3.01 1lwrA16 TYR 36 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 1lwrA16 TYR 36 HE2 -0.02 0.02 -0.27 -0.04 6.85 6.53 1lwrA16 LEU 37 H 0.20 0.80 0.27 -0.55 8.37 9.09 1lwrA16 LEU 37 HA 0.06 0.19 0.98 -0.75 4.35 4.83 1lwrA16 LEU 37 HB2 0.06 -0.07 0.17 -0.04 1.64 1.75 1lwrA16 LEU 37 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1lwrA16 LEU 37 HG 0.14 0.03 -0.14 -0.04 1.64 1.63 1lwrA16 LEU 37 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.82 1lwrA16 LEU 37 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 1lwrA16 VAL 38 H 0.06 0.71 0.37 -0.55 8.24 8.84 1lwrA16 VAL 38 HA 0.09 0.25 1.12 -0.75 4.13 4.84 1lwrA16 VAL 38 HB 0.03 0.00 0.15 -0.04 2.12 2.26 1lwrA16 VAL 38 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1lwrA16 VAL 38 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 1lwrA16 LYS 39 H 0.15 0.71 0.41 -0.55 8.42 9.13 1lwrA16 LYS 39 HA 0.25 0.16 0.84 -0.75 4.32 4.81 1lwrA16 LYS 39 HB2 0.00 0.01 -0.07 -0.04 1.87 1.77 1lwrA16 LYS 39 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1lwrA16 LYS 39 HG2 0.37 -0.05 -0.08 -0.04 1.46 1.66 1lwrA16 LYS 39 HG3 0.16 0.11 0.09 -0.04 1.46 1.78 1lwrA16 LYS 39 HD2 -0.92 -0.02 -0.04 -0.04 1.69 0.67 1lwrA16 LYS 39 HD3 -1.07 -0.03 -0.02 -0.04 1.68 0.53 1lwrA16 LYS 39 HE2 -0.13 0.04 -0.01 -0.04 2.99 2.85 1lwrA16 LYS 39 HE3 -0.21 -0.00 -0.04 -0.04 2.99 2.69 1lwrA16 TYR 40 H 0.66 0.25 0.22 -0.55 8.29 8.87 1lwrA16 TYR 40 HA 0.56 0.21 0.88 -0.75 4.56 5.46 1lwrA16 TYR 40 HB2 0.34 0.15 0.04 -0.04 3.06 3.56 1lwrA16 TYR 40 HB3 0.28 -0.04 -0.22 -0.04 2.98 2.96 1lwrA16 TYR 40 HD2 0.35 -0.03 -0.08 -0.04 7.15 7.34 1lwrA16 TYR 40 HE2 0.16 0.02 -0.13 -0.04 6.85 6.86 1lwrA16 ARG 41 H 0.33 0.65 0.42 -0.55 8.46 9.31 1lwrA16 ARG 41 HA -0.35 0.16 1.00 -0.75 4.34 4.39 1lwrA16 ARG 41 HB2 -0.71 0.17 0.28 -0.04 1.90 1.61 1lwrA16 ARG 41 HB3 -1.44 -0.24 0.13 -0.04 1.80 0.21 1lwrA16 ARG 41 HG2 0.02 0.03 0.11 -0.04 1.67 1.79 1lwrA16 ARG 41 HG3 -0.23 -0.01 -0.23 -0.04 1.67 1.15 1lwrA16 ARG 41 HD2 -0.57 0.07 -0.05 -0.04 3.22 2.63 1lwrA16 ARG 41 HD3 -0.86 -0.02 -0.02 -0.04 3.22 2.28 1lwrA16 ALA 42 H -0.44 0.67 0.43 -0.55 8.40 8.52 1lwrA16 ALA 42 HA -0.87 0.32 1.09 -0.75 4.34 4.12 1lwrA16 ALA 42 HB3 -0.85 -0.04 0.07 -0.04 1.41 0.55 1lwrA16 LEU 43 H -0.45 0.49 0.26 -0.55 8.37 8.13 1lwrA16 LEU 43 HA -0.20 0.14 0.67 -0.75 4.35 4.20 1lwrA16 LEU 43 HB2 -0.18 -0.12 0.31 -0.04 1.64 1.60 1lwrA16 LEU 43 HB3 -0.12 0.05 0.30 -0.04 1.64 1.82 1lwrA16 LEU 43 HG -0.08 0.00 0.11 -0.04 1.64 1.63 1lwrA16 LEU 43 HD13 -0.09 0.02 0.06 -0.04 0.93 0.88 1lwrA16 LEU 43 HD23 -0.12 0.01 0.00 -0.04 0.89 0.74 1lwrA16 ALA 44 H -0.26 0.37 -1.01 -0.55 8.40 6.96 1lwrA16 ALA 44 HA -0.10 0.15 0.62 -0.75 4.34 4.25 1lwrA16 ALA 44 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 1lwrA16 SER 45 H -0.21 0.05 0.15 -0.55 8.46 7.92 1lwrA16 SER 45 HA -0.16 0.22 0.86 -0.75 4.49 4.65 1lwrA16 SER 45 HB2 -0.12 -0.04 0.02 -0.04 3.95 3.77 1lwrA16 SER 45 HB3 -0.10 0.08 0.08 -0.04 3.93 3.95 1lwrA16 GLU 46 H -0.23 0.19 0.16 -0.55 8.60 8.17 1lwrA16 GLU 46 HA -0.67 0.05 0.98 -0.75 4.29 3.89 1lwrA16 GLU 46 HB2 -0.47 0.03 0.07 -0.04 2.09 1.68 1lwrA16 GLU 46 HB3 -1.71 0.02 0.02 -0.04 1.99 0.27 1lwrA16 GLU 46 HG2 -0.68 0.04 -0.10 -0.04 2.34 1.56 1lwrA16 GLU 46 HG3 -0.39 0.01 -0.12 -0.04 2.34 1.80 1lwrA16 TRP 47 H -0.75 0.04 0.06 -0.55 7.97 6.77 1lwrA16 TRP 47 HA 0.06 -0.01 0.33 -0.75 4.62 4.25 1lwrA16 TRP 47 HB2 0.01 0.06 0.01 -0.04 3.23 3.27 1lwrA16 TRP 47 HB3 0.04 0.02 0.07 -0.04 3.23 3.32 1lwrA16 TRP 47 HD1 -0.01 0.03 -0.07 -0.04 7.22 7.13 1lwrA16 TRP 47 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 1lwrA16 TRP 47 HE3 0.10 0.03 -0.20 -0.04 7.59 7.47 1lwrA16 TRP 47 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.32 1lwrA16 TRP 47 HZ3 0.27 0.03 -0.04 -0.04 7.13 7.35 1lwrA16 TRP 47 HH2 0.12 0.02 -0.04 -0.04 7.19 7.24 1lwrA16 LYS 48 H 0.15 0.42 0.17 -0.55 8.42 8.60 1lwrA16 LYS 48 HA 0.09 0.09 0.50 -0.75 4.32 4.25 1lwrA16 LYS 48 HB2 0.37 -0.06 0.04 -0.04 1.87 2.17 1lwrA16 LYS 48 HB3 0.22 0.05 0.04 -0.04 1.79 2.06 1lwrA16 LYS 48 HG2 -0.20 -0.01 -0.02 -0.04 1.46 1.18 1lwrA16 LYS 48 HG3 -0.22 -0.04 -0.04 -0.04 1.46 1.12 1lwrA16 LYS 48 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1lwrA16 LYS 48 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 1lwrA16 LYS 48 HE2 -0.12 -0.06 -0.11 -0.04 2.99 2.65 1lwrA16 LYS 48 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1lwrA16 PRO 49 HA 0.10 -0.02 0.42 -0.51 4.44 4.43 1lwrA16 PRO 49 HB2 0.08 0.04 0.18 -0.04 2.28 2.54 1lwrA16 PRO 49 HB3 0.07 0.01 0.15 -0.04 2.02 2.20 1lwrA16 PRO 49 HG2 0.08 0.01 0.12 -0.04 2.03 2.20 1lwrA16 PRO 49 HG3 0.07 0.03 0.13 -0.04 2.03 2.22 1lwrA16 PRO 49 HD2 0.12 0.05 0.21 -0.04 3.68 4.02 1lwrA16 PRO 49 HD3 0.09 0.15 0.24 -0.04 3.65 4.09 1lwrA16 GLU 50 H 0.10 0.01 0.26 -0.55 8.60 8.43 1lwrA16 GLU 50 HA 0.14 0.08 0.48 -0.75 4.29 4.23 1lwrA16 GLU 50 HB2 0.05 -0.07 0.15 -0.04 2.09 2.17 1lwrA16 GLU 50 HB3 0.04 -0.01 -0.06 -0.04 1.99 1.91 1lwrA16 GLU 50 HG2 0.10 0.13 0.18 -0.04 2.34 2.71 1lwrA16 GLU 50 HG3 0.06 -0.03 0.08 -0.04 2.34 2.40 1lwrA16 ILE 51 H 0.06 0.56 0.40 -0.55 8.25 8.72 1lwrA16 ILE 51 HA 0.02 0.15 0.89 -0.75 4.18 4.49 1lwrA16 ILE 51 HB 0.03 0.10 -0.01 -0.04 1.89 1.97 1lwrA16 ILE 51 HG12 -0.00 -0.02 -0.25 -0.04 1.49 1.19 1lwrA16 ILE 51 HG13 0.00 -0.01 0.12 -0.04 1.21 1.28 1lwrA16 ILE 51 HG23 0.01 0.00 0.03 -0.04 0.93 0.93 1lwrA16 ILE 51 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1lwrA16 ARG 52 H -0.01 0.19 0.17 -0.55 8.46 8.26 1lwrA16 ARG 52 HA -0.01 0.30 1.18 -0.75 4.34 5.06 1lwrA16 ARG 52 HB2 -0.08 -0.04 0.01 -0.04 1.90 1.75 1lwrA16 ARG 52 HB3 -0.08 -0.03 0.15 -0.04 1.80 1.80 1lwrA16 ARG 52 HG2 -0.23 0.21 -0.15 -0.04 1.67 1.46 1lwrA16 ARG 52 HG3 -0.24 0.03 0.00 -0.04 1.67 1.43 1lwrA16 ARG 52 HD2 -0.69 -0.01 -0.09 -0.04 3.22 2.38 1lwrA16 ARG 52 HD3 -0.23 -0.03 -0.06 -0.04 3.22 2.86 1lwrA16 LEU 53 H 0.06 0.58 0.36 -0.55 8.37 8.82 1lwrA16 LEU 53 HA 0.00 0.08 0.47 -0.75 4.35 4.14 1lwrA16 LEU 53 HB2 0.18 -0.35 0.30 -0.04 1.64 1.73 1lwrA16 LEU 53 HB3 0.11 0.02 0.18 -0.04 1.64 1.91 1lwrA16 LEU 53 HG 0.19 -0.02 -0.02 -0.04 1.64 1.75 1lwrA16 LEU 53 HD13 -0.08 -0.03 0.16 -0.04 0.93 0.94 1lwrA16 LEU 53 HD23 0.04 0.05 -0.10 -0.04 0.89 0.83 1lwrA16 PRO 54 HA -0.00 0.12 0.47 -0.51 4.44 4.52 1lwrA16 PRO 54 HB2 -0.00 0.07 -0.21 -0.04 2.28 2.09 1lwrA16 PRO 54 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1lwrA16 PRO 54 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 1lwrA16 PRO 54 HG3 -0.02 0.07 0.09 -0.04 2.03 2.14 1lwrA16 PRO 54 HD2 -0.02 0.04 0.28 -0.04 3.68 3.94 1lwrA16 PRO 54 HD3 -0.02 0.20 0.24 -0.04 3.65 4.02 1lwrA16 SER 55 H 0.01 0.16 0.09 -0.55 8.46 8.17 1lwrA16 SER 55 HA 0.04 -0.01 0.46 -0.75 4.49 4.23 1lwrA16 SER 55 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 1lwrA16 SER 55 HB3 0.00 0.02 0.25 -0.04 3.93 4.16 1lwrA16 GLY 56 H -0.08 0.29 0.38 -0.55 8.43 8.46 1lwrA16 GLY 56 HA2 -0.10 0.05 0.28 -0.51 4.01 3.73 1lwrA16 GLY 56 HA3 -0.04 0.23 0.90 -0.51 4.01 4.59 1lwrA16 SER 57 H -0.02 0.01 0.10 -0.55 8.46 8.00 1lwrA16 SER 57 HA 0.04 0.20 0.70 -0.75 4.49 4.67 1lwrA16 SER 57 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 1lwrA16 SER 57 HB3 0.22 0.03 0.05 -0.04 3.93 4.19 1lwrA16 ASP 58 H 0.01 0.01 0.24 -0.55 8.40 8.12 1lwrA16 ASP 58 HA 0.08 0.27 0.83 -0.75 4.63 5.05 1lwrA16 ASP 58 HB2 0.12 -0.03 0.04 -0.04 2.71 2.80 1lwrA16 ASP 58 HB3 0.05 -0.00 0.11 -0.04 2.70 2.82 1lwrA16 HIS 59 H -0.17 -0.03 0.26 -0.55 8.41 7.93 1lwrA16 HIS 59 HA -0.14 0.15 0.94 -0.75 4.63 4.82 1lwrA16 HIS 59 HB2 -0.11 0.13 0.07 -0.04 3.26 3.32 1lwrA16 HIS 59 HB3 -0.07 -0.01 -0.29 -0.04 3.20 2.79 1lwrA16 HIS 59 HD2 -0.07 0.01 -0.44 -0.04 6.97 6.42 1lwrA16 HIS 59 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1lwrA16 VAL 60 H -0.05 0.77 0.37 -0.55 8.24 8.78 1lwrA16 VAL 60 HA -0.12 0.12 0.73 -0.75 4.13 4.10 1lwrA16 VAL 60 HB -0.11 0.02 -0.13 -0.04 2.12 1.86 1lwrA16 VAL 60 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.66 1lwrA16 VAL 60 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.79 1lwrA16 MET 61 H -0.05 0.22 0.17 -0.55 8.47 8.26 1lwrA16 MET 61 HA -0.10 0.24 1.08 -0.75 4.52 4.98 1lwrA16 MET 61 HB2 -0.05 0.04 0.02 -0.04 2.15 2.11 1lwrA16 MET 61 HB3 0.03 -0.03 -0.16 -0.04 2.03 1.83 1lwrA16 MET 61 HG2 0.00 -0.05 0.10 -0.04 2.63 2.65 1lwrA16 MET 61 HG3 -0.02 0.01 -0.20 -0.04 2.56 2.31 1lwrA16 MET 61 HE3 0.19 -0.00 -0.07 -0.04 2.10 2.17 1lwrA16 LEU 62 H -0.13 0.67 0.33 -0.55 8.37 8.69 1lwrA16 LEU 62 HA -0.08 0.13 0.62 -0.75 4.35 4.27 1lwrA16 LEU 62 HB2 -0.16 0.04 -0.01 -0.04 1.64 1.47 1lwrA16 LEU 62 HB3 -0.38 0.06 -0.11 -0.04 1.64 1.18 1lwrA16 LEU 62 HG -0.17 0.04 0.11 -0.04 1.64 1.58 1lwrA16 LEU 62 HD13 0.04 0.00 -0.21 -0.04 0.93 0.71 1lwrA16 LEU 62 HD23 -0.32 -0.00 -0.22 -0.04 0.89 0.31 1lwrA16 LYS 63 H -0.01 0.26 0.13 -0.55 8.42 8.24 1lwrA16 LYS 63 HA -0.09 0.22 0.84 -0.75 4.32 4.54 1lwrA16 LYS 63 HB2 -0.01 0.06 -0.07 -0.04 1.87 1.81 1lwrA16 LYS 63 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.68 1lwrA16 LYS 63 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.26 1lwrA16 LYS 63 HG3 -0.05 -0.04 -0.55 -0.04 1.46 0.78 1lwrA16 LYS 63 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.58 1lwrA16 LYS 63 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1lwrA16 LYS 63 HE2 -0.06 -0.05 -0.12 -0.04 2.99 2.72 1lwrA16 LYS 63 HE3 -0.04 0.03 -0.14 -0.04 2.99 2.79 1lwrA16 SER 64 H -0.06 0.03 -0.04 -0.55 8.46 7.85 1lwrA16 SER 64 HA -0.00 0.01 0.29 -0.75 4.49 4.04 1lwrA16 SER 64 HB2 0.03 -0.06 -0.13 -0.04 3.95 3.76 1lwrA16 SER 64 HB3 0.04 0.19 0.08 -0.04 3.93 4.20 1lwrA16 LEU 65 H -0.20 -0.05 -0.12 -0.55 8.37 7.45 1lwrA16 LEU 65 HA 0.03 0.19 0.58 -0.75 4.35 4.40 1lwrA16 LEU 65 HB2 -0.35 0.02 -0.11 -0.04 1.64 1.15 1lwrA16 LEU 65 HB3 -0.53 -0.05 0.02 -0.04 1.64 1.04 1lwrA16 LEU 65 HG -0.19 -0.09 -0.23 -0.04 1.64 1.08 1lwrA16 LEU 65 HD13 -0.40 -0.02 -0.11 -0.04 0.93 0.36 1lwrA16 LEU 65 HD23 -0.02 0.02 -0.33 -0.04 0.89 0.53 1lwrA16 ASP 66 H 0.25 0.09 0.05 -0.55 8.40 8.24 1lwrA16 ASP 66 HA 0.16 0.09 0.57 -0.75 4.63 4.69 1lwrA16 ASP 66 HB2 0.12 -0.01 0.05 -0.04 2.71 2.82 1lwrA16 ASP 66 HB3 0.15 -0.05 0.01 -0.04 2.70 2.76 1lwrA16 TRP 67 H 0.44 0.10 0.10 -0.55 7.97 8.06 1lwrA16 TRP 67 HA 0.06 0.11 0.36 -0.75 4.62 4.40 1lwrA16 TRP 67 HB2 0.03 -0.01 0.08 -0.04 3.23 3.29 1lwrA16 TRP 67 HB3 0.03 -0.12 0.04 -0.04 3.23 3.14 1lwrA16 TRP 67 HD1 0.04 -0.01 0.06 -0.04 7.22 7.26 1lwrA16 TRP 67 HE1 0.03 0.01 -0.04 -0.04 10.20 10.15 1lwrA16 TRP 67 HE3 0.03 -0.04 -0.70 -0.04 7.59 6.84 1lwrA16 TRP 67 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 1lwrA16 TRP 67 HZ3 0.02 0.08 -0.31 -0.04 7.13 6.88 1lwrA16 TRP 67 HH2 0.01 0.23 0.07 -0.04 7.19 7.47 1lwrA16 ASN 68 H 0.26 0.74 0.18 -0.55 8.53 9.17 1lwrA16 ASN 68 HA 0.11 0.10 0.24 -0.75 4.76 4.46 1lwrA16 ASN 68 HB2 0.15 -0.14 -0.04 -0.04 2.88 2.81 1lwrA16 ASN 68 HB3 0.11 0.12 0.14 -0.04 2.79 3.11 1lwrA16 ASN 68 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1lwrA16 ASN 68 HD22 0.04 0.03 0.19 -0.04 7.74 7.97 1lwrA16 ALA 69 H 0.10 0.14 -0.13 -0.55 8.40 7.95 1lwrA16 ALA 69 HA 0.00 0.17 0.83 -0.75 4.34 4.59 1lwrA16 ALA 69 HB3 0.10 0.03 -0.12 -0.04 1.41 1.37 1lwrA16 GLU 70 H -0.12 0.13 0.22 -0.55 8.60 8.28 1lwrA16 GLU 70 HA -0.13 0.18 0.97 -0.75 4.29 4.56 1lwrA16 GLU 70 HB2 -0.15 -0.06 0.14 -0.04 2.09 1.98 1lwrA16 GLU 70 HB3 -0.16 0.07 0.02 -0.04 1.99 1.89 1lwrA16 GLU 70 HG2 -0.08 0.05 -0.03 -0.04 2.34 2.24 1lwrA16 GLU 70 HG3 -0.06 -0.04 -0.10 -0.04 2.34 2.10 1lwrA16 TYR 71 H -0.43 0.79 0.43 -0.55 8.29 8.53 1lwrA16 TYR 71 HA -0.23 0.22 1.05 -0.75 4.56 4.84 1lwrA16 TYR 71 HB2 -1.83 0.00 -0.05 -0.04 3.06 1.14 1lwrA16 TYR 71 HB3 -0.28 0.00 -0.17 -0.04 2.98 2.49 1lwrA16 TYR 71 HD2 -0.03 0.02 -0.38 -0.04 7.15 6.71 1lwrA16 TYR 71 HE2 -0.11 0.07 -0.13 -0.04 6.85 6.63 1lwrA16 GLU 72 H -0.01 0.71 0.33 -0.55 8.60 9.08 1lwrA16 GLU 72 HA 0.02 0.21 1.02 -0.75 4.29 4.78 1lwrA16 GLU 72 HB2 0.15 -0.01 0.15 -0.04 2.09 2.34 1lwrA16 GLU 72 HB3 0.46 -0.00 -0.01 -0.04 1.99 2.39 1lwrA16 GLU 72 HG2 0.26 -0.00 -0.07 -0.04 2.34 2.49 1lwrA16 GLU 72 HG3 0.17 0.05 -0.01 -0.04 2.34 2.51 1lwrA16 VAL 73 H 0.13 0.79 0.34 -0.55 8.24 8.96 1lwrA16 VAL 73 HA 0.46 0.12 0.98 -0.75 4.13 4.93 1lwrA16 VAL 73 HB 0.46 0.02 0.14 -0.04 2.12 2.69 1lwrA16 VAL 73 HG13 0.11 -0.00 -0.27 -0.04 0.97 0.77 1lwrA16 VAL 73 HG23 0.50 -0.01 -0.22 -0.04 0.95 1.18 1lwrA16 TYR 74 H 0.41 0.76 0.43 -0.55 8.29 9.34 1lwrA16 TYR 74 HA 0.25 0.23 1.06 -0.75 4.56 5.34 1lwrA16 TYR 74 HB2 0.03 0.04 0.19 -0.04 3.06 3.28 1lwrA16 TYR 74 HB3 -0.00 -0.01 -0.01 -0.04 2.98 2.91 1lwrA16 TYR 74 HD2 0.17 0.04 -0.15 -0.04 7.15 7.16 1lwrA16 TYR 74 HE2 -0.07 -0.01 -0.10 -0.04 6.85 6.63 1lwrA16 VAL 75 H 0.19 0.70 0.31 -0.55 8.24 8.88 1lwrA16 VAL 75 HA 0.10 0.23 1.08 -0.75 4.13 4.80 1lwrA16 VAL 75 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1lwrA16 VAL 75 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1lwrA16 VAL 75 HG23 -0.00 -0.02 -0.28 -0.04 0.95 0.61 1lwrA16 VAL 76 H 0.11 0.67 0.36 -0.55 8.24 8.83 1lwrA16 VAL 76 HA 0.09 0.27 0.86 -0.75 4.13 4.59 1lwrA16 VAL 76 HB 0.07 -0.08 0.02 -0.04 2.12 2.09 1lwrA16 VAL 76 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 1lwrA16 VAL 76 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1lwrA16 ALA 77 H 0.09 0.65 0.31 -0.55 8.40 8.90 1lwrA16 ALA 77 HA 0.10 0.18 1.13 -0.75 4.34 5.00 1lwrA16 ALA 77 HB3 0.15 0.01 0.00 -0.04 1.41 1.53 1lwrA16 GLU 78 H -0.30 0.64 0.35 -0.55 8.60 8.74 1lwrA16 GLU 78 HA -0.07 0.06 1.10 -0.75 4.29 4.63 1lwrA16 GLU 78 HB2 0.00 -0.09 -0.01 -0.04 2.09 1.96 1lwrA16 GLU 78 HB3 -0.72 0.18 0.12 -0.04 1.99 1.53 1lwrA16 GLU 78 HG2 -0.11 0.08 0.05 -0.04 2.34 2.32 1lwrA16 GLU 78 HG3 -0.02 0.01 0.13 -0.04 2.34 2.41 1lwrA16 ASN 79 H -0.08 0.76 0.36 -0.55 8.53 9.02 1lwrA16 ASN 79 HA -0.12 0.10 0.76 -0.75 4.76 4.75 1lwrA16 ASN 79 HB2 -0.06 0.00 -0.29 -0.04 2.88 2.49 1lwrA16 ASN 79 HB3 -0.04 0.02 -0.25 -0.04 2.79 2.48 1lwrA16 ASN 79 HD21 -0.04 -0.10 -0.28 -0.04 7.03 6.58 1lwrA16 ASN 79 HD22 -0.03 0.01 -0.21 -0.04 7.74 7.47 1lwrA16 GLN 80 H -0.06 0.68 0.22 -0.55 8.47 8.76 1lwrA16 GLN 80 HA -0.04 0.00 0.37 -0.75 4.36 3.94 1lwrA16 GLN 80 HB2 -0.04 0.06 0.17 -0.04 2.15 2.31 1lwrA16 GLN 80 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1lwrA16 GLN 80 HG2 -0.02 0.02 -0.13 -0.04 2.40 2.22 1lwrA16 GLN 80 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.36 1lwrA16 GLN 80 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 1lwrA16 GLN 80 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 1lwrA16 GLN 81 H -0.03 0.05 -0.47 -0.55 8.47 7.47 1lwrA16 GLN 81 HA -0.02 0.14 0.72 -0.75 4.36 4.46 1lwrA16 GLN 81 HB2 -0.02 0.06 0.09 -0.04 2.15 2.24 1lwrA16 GLN 81 HB3 -0.01 0.04 0.18 -0.04 2.02 2.19 1lwrA16 GLN 81 HG2 -0.01 0.01 -0.07 -0.04 2.40 2.28 1lwrA16 GLN 81 HG3 -0.02 -0.13 -0.17 -0.04 2.39 2.03 1lwrA16 GLN 81 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 1lwrA16 GLN 81 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 1lwrA16 GLY 82 H -0.03 0.68 -0.15 -0.55 8.43 8.39 1lwrA16 GLY 82 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 1lwrA16 GLY 82 HA3 -0.01 0.17 0.89 -0.51 4.01 4.55 1lwrA16 LYS 83 H -0.01 0.19 0.20 -0.55 8.42 8.25 1lwrA16 LYS 83 HA -0.02 0.09 1.00 -0.75 4.32 4.63 1lwrA16 LYS 83 HB2 -0.00 -0.06 -0.03 -0.04 1.87 1.73 1lwrA16 LYS 83 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.67 1lwrA16 LYS 83 HG2 0.01 0.26 0.17 -0.04 1.46 1.86 1lwrA16 LYS 83 HG3 0.00 -0.02 0.10 -0.04 1.46 1.51 1lwrA16 LYS 83 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 1lwrA16 LYS 83 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 1lwrA16 LYS 83 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.82 1lwrA16 LYS 83 HE3 0.02 0.05 -0.09 -0.04 2.99 2.93 1lwrA16 SER 84 H 0.00 0.75 0.29 -0.55 8.46 8.96 1lwrA16 SER 84 HA 0.01 0.19 0.88 -0.75 4.49 4.81 1lwrA16 SER 84 HB2 0.01 -0.06 -0.32 -0.04 3.95 3.54 1lwrA16 SER 84 HB3 0.03 -0.07 -0.03 -0.04 3.93 3.82 1lwrA16 LYS 85 H 0.02 0.17 0.09 -0.55 8.42 8.14 1lwrA16 LYS 85 HA 0.02 -0.01 0.26 -0.75 4.32 3.84 1lwrA16 LYS 85 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1lwrA16 LYS 85 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 1lwrA16 LYS 85 HG2 0.01 -0.01 0.08 -0.04 1.46 1.49 1lwrA16 LYS 85 HG3 0.01 0.04 0.13 -0.04 1.46 1.59 1lwrA16 LYS 85 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1lwrA16 LYS 85 HD3 0.02 -0.00 0.07 -0.04 1.68 1.72 1lwrA16 LYS 85 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1lwrA16 LYS 85 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 1lwrA16 ALA 86 H 0.03 0.04 0.17 -0.55 8.40 8.10 1lwrA16 ALA 86 HA 0.09 0.30 0.61 -0.75 4.34 4.59 1lwrA16 ALA 86 HB3 0.09 -0.03 -0.04 -0.04 1.41 1.39 1lwrA16 ALA 87 H 0.11 0.71 0.42 -0.55 8.40 9.10 1lwrA16 ALA 87 HA 0.13 0.12 0.90 -0.75 4.34 4.73 1lwrA16 ALA 87 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 1lwrA16 HIS 88 H 0.17 0.18 0.18 -0.55 8.41 8.39 1lwrA16 HIS 88 HA -0.14 0.25 1.05 -0.75 4.63 5.04 1lwrA16 HIS 88 HB2 0.13 -0.00 -0.09 -0.04 3.26 3.26 1lwrA16 HIS 88 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1lwrA16 HIS 88 HD2 -1.37 0.17 -0.26 -0.04 6.97 5.46 1lwrA16 HIS 88 HE1 -0.05 -0.02 -0.10 -0.04 7.75 7.53 1lwrA16 PHE 89 H -0.08 0.80 0.38 -0.55 8.34 8.89 1lwrA16 PHE 89 HA -0.16 0.16 0.93 -0.75 4.62 4.79 1lwrA16 PHE 89 HB2 -0.06 0.00 -0.09 -0.04 3.15 2.97 1lwrA16 PHE 89 HB3 -0.03 0.00 0.12 -0.04 3.06 3.11 1lwrA16 PHE 89 HD2 0.06 0.06 -0.14 -0.04 7.28 7.23 1lwrA16 PHE 89 HE2 -0.25 -0.05 -0.17 -0.04 7.38 6.87 1lwrA16 PHE 89 HZ -0.17 -0.06 -0.16 -0.04 7.32 6.89 1lwrA16 VAL 90 H -0.63 0.22 0.19 -0.55 8.24 7.48 1lwrA16 VAL 90 HA -0.34 0.25 1.14 -0.75 4.13 4.42 1lwrA16 VAL 90 HB -0.24 -0.01 0.06 -0.04 2.12 1.89 1lwrA16 VAL 90 HG13 -0.15 0.00 0.00 -0.04 0.97 0.78 1lwrA16 VAL 90 HG23 -0.52 0.02 -0.19 -0.04 0.95 0.21 1lwrA16 PHE 91 H -0.41 0.65 0.39 -0.55 8.34 8.41 1lwrA16 PHE 91 HA -0.19 0.11 0.55 -0.75 4.62 4.34 1lwrA16 PHE 91 HB2 -0.09 -0.00 0.10 -0.04 3.15 3.12 1lwrA16 PHE 91 HB3 -0.47 0.05 -0.29 -0.04 3.06 2.31 1lwrA16 PHE 91 HD2 -0.07 0.09 -0.38 -0.04 7.28 6.87 1lwrA16 PHE 91 HE2 0.07 -0.01 -0.28 -0.04 7.38 7.12 1lwrA16 PHE 91 HZ -0.15 -0.00 -0.21 -0.04 7.32 6.91 1lwrA16 ARG 92 H 0.17 0.21 0.19 -0.55 8.46 8.47 1lwrA16 ARG 92 HA -0.12 0.13 1.06 -0.75 4.34 4.66 1lwrA16 ARG 92 HB2 -0.02 -0.07 -0.06 -0.04 1.90 1.71 1lwrA16 ARG 92 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 1lwrA16 ARG 92 HG2 0.03 0.14 0.03 -0.04 1.67 1.84 1lwrA16 ARG 92 HG3 -0.02 -0.11 -0.23 -0.04 1.67 1.26 1lwrA16 ARG 92 HD2 0.02 -0.03 -0.16 -0.04 3.22 3.01 1lwrA16 ARG 92 HD3 0.01 -0.06 -0.08 -0.04 3.22 3.05 1lwrA16 THR 93 H 0.08 0.61 0.31 -0.55 8.28 8.72 1lwrA16 THR 93 HA 0.08 0.08 0.57 -0.75 4.39 4.36 1lwrA16 THR 93 HB -0.27 -0.01 0.12 -0.04 4.32 4.12 1lwrA16 THR 93 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1lwrA16 SER 94 H -0.12 0.60 0.30 -0.55 8.46 8.69 1lwrA16 SER 94 HA 0.10 0.14 0.59 -0.75 4.49 4.56 1lwrA16 SER 94 HB2 0.05 0.03 0.19 -0.04 3.95 4.18 1lwrA16 SER 94 HB3 0.25 0.02 0.07 -0.04 3.93 4.24 1lwrA16 ALA 95 H 0.23 0.17 0.18 -0.55 8.40 8.43 1lwrA16 ALA 95 HA 0.34 0.07 0.82 -0.75 4.34 4.81 1lwrA16 ALA 95 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 1lwrA16 GLN 96 H 0.12 0.13 0.03 -0.55 8.47 8.20 1lwrA16 GLN 96 HA -1.09 0.18 0.34 -0.75 4.36 3.04 1lwrA16 GLN 96 HB2 -1.08 -0.02 0.04 -0.04 2.15 1.04 1lwrA16 GLN 96 HB3 -0.44 0.03 0.07 -0.04 2.02 1.64 1lwrA16 GLN 96 HG2 -0.65 0.02 0.04 -0.04 2.40 1.77 1lwrA16 GLN 96 HG3 -1.83 0.03 0.01 -0.04 2.39 0.56 1lwrA16 GLN 96 HE21 -0.98 0.01 -0.01 -0.04 6.97 5.94 1lwrA16 GLN 96 HE22 -0.25 0.01 -0.00 -0.04 7.69 7.41