============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 7 1.040 25.648 4.194 2.362 -99.200 -91.000 TRP6 7 1.020 23.931 3.739 3.907 -99.200 -91.000 HIS 9 0.900 19.710 9.499 -4.540 -99.200 -91.000 TRP 14 1.040 18.098 10.886 9.319 -99.200 -91.000 TRP6 14 1.020 16.191 9.556 9.598 -99.200 -91.000 HIS 24 0.900 9.178 13.466 9.143 -99.200 -91.000 PHE 33 1.000 1.545 0.913 18.436 -99.200 -91.000 HIS 36 0.900 1.399 -3.856 9.271 -99.200 -91.000 PHE 43 1.000 5.989 -0.750 21.025 -99.200 -91.000 PHE 46 1.000 3.698 3.428 23.760 -99.200 -91.000 HIS 64 0.900 9.303 3.524 21.542 -99.200 -91.000 HIS 82 0.900 24.669 -0.997 9.675 -99.200 -91.000 HIS 93 0.900 14.685 -3.194 19.626 -99.200 -91.000 HIS 97 0.900 12.613 -4.049 24.003 -99.200 -91.000 TYR 103 0.840 5.317 -8.078 15.137 -99.200 -91.000 PHE 106 1.000 4.021 -6.469 9.643 -99.200 -91.000 HIS 119 0.900 10.303 14.988 4.003 -99.200 -91.000 PHE 123 1.000 11.779 8.718 0.295 -99.200 -91.000 PHE 138 1.000 17.333 -1.563 11.377 -99.200 -91.000 TYR 146 0.840 16.415 -9.594 16.183 -99.200 -91.000 PHE 149 1.000 22.533 -10.249 20.887 -99.200 -91.000 PHE 151 1.000 13.878 -12.907 18.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lhsA1 GLY 1 HA2 0.03 -0.03 0.20 -0.51 4.01 3.69 1lhsA1 GLY 1 HA3 0.09 -0.06 0.23 -0.51 4.01 3.76 1lhsA1 LEU 2 H 0.16 0.11 0.08 -0.55 8.37 8.17 1lhsA1 LEU 2 HA -0.16 0.07 0.32 -0.75 4.35 3.83 1lhsA1 LEU 2 HB2 -1.12 0.01 0.01 -0.04 1.64 0.50 1lhsA1 LEU 2 HB3 -0.82 -0.04 0.01 -0.04 1.64 0.75 1lhsA1 LEU 2 HG -0.45 -0.01 -0.06 -0.04 1.64 1.08 1lhsA1 LEU 2 HD13 -0.22 -0.00 -0.14 -0.04 0.93 0.52 1lhsA1 LEU 2 HD23 -1.62 -0.00 -0.11 -0.04 0.89 -0.88 1lhsA1 SER 3 H -0.11 0.08 0.21 -0.55 8.46 8.10 1lhsA1 SER 3 HA 0.07 0.23 0.66 -0.75 4.49 4.69 1lhsA1 SER 3 HB2 0.03 -0.00 0.16 -0.04 3.95 4.09 1lhsA1 SER 3 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 1lhsA1 ASP 4 H 0.10 0.24 0.18 -0.55 8.40 8.37 1lhsA1 ASP 4 HA 0.31 0.13 0.26 -0.75 4.63 4.58 1lhsA1 ASP 4 HB2 0.08 -0.03 0.16 -0.04 2.71 2.87 1lhsA1 ASP 4 HB3 0.09 0.06 -0.02 -0.04 2.70 2.79 1lhsA1 ASP 5 H 0.06 0.06 -0.25 -0.55 8.40 7.73 1lhsA1 ASP 5 HA 0.05 0.12 0.30 -0.75 4.63 4.35 1lhsA1 ASP 5 HB2 0.04 0.08 0.07 -0.04 2.71 2.85 1lhsA1 ASP 5 HB3 0.04 -0.05 0.11 -0.04 2.70 2.77 1lhsA1 GLU 6 H -0.01 0.23 -0.30 -0.55 8.60 7.97 1lhsA1 GLU 6 HA 0.08 0.01 0.07 -0.75 4.29 3.70 1lhsA1 GLU 6 HB2 -0.33 0.09 0.17 -0.04 2.09 1.98 1lhsA1 GLU 6 HB3 -0.28 0.04 0.05 -0.04 1.99 1.76 1lhsA1 GLU 6 HG2 -0.09 0.04 -0.01 -0.04 2.34 2.24 1lhsA1 GLU 6 HG3 -0.05 -0.13 0.06 -0.04 2.34 2.17 1lhsA1 TRP 7 H -0.06 0.50 -0.04 -0.55 7.97 7.83 1lhsA1 TRP 7 HA 0.04 0.03 0.39 -0.75 4.62 4.32 1lhsA1 TRP 7 HB2 0.01 0.06 0.11 -0.04 3.23 3.37 1lhsA1 TRP 7 HB3 0.01 0.02 0.03 -0.04 3.23 3.25 1lhsA1 TRP 7 HD1 0.00 -0.02 -0.30 -0.04 7.22 6.86 1lhsA1 TRP 7 HE1 -0.02 0.09 -0.03 -0.04 10.20 10.20 1lhsA1 TRP 7 HE3 0.01 -0.09 0.08 -0.04 7.59 7.54 1lhsA1 TRP 7 HZ2 -0.01 0.04 -0.23 -0.04 7.44 7.19 1lhsA1 TRP 7 HZ3 -0.03 -0.03 0.05 -0.04 7.13 7.08 1lhsA1 TRP 7 HH2 0.04 0.07 0.00 -0.04 7.19 7.27 1lhsA1 ASN 8 H 0.17 0.70 -0.21 -0.55 8.53 8.64 1lhsA1 ASN 8 HA 0.11 -0.00 0.38 -0.75 4.76 4.49 1lhsA1 ASN 8 HB2 -0.00 0.08 0.14 -0.04 2.88 3.06 1lhsA1 ASN 8 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 1lhsA1 ASN 8 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.91 1lhsA1 ASN 8 HD22 0.02 -0.06 -0.07 -0.04 7.74 7.59 1lhsA1 HIS 9 H 0.13 0.40 -0.17 -0.55 8.41 8.23 1lhsA1 HIS 9 HA 0.06 0.02 0.45 -0.75 4.63 4.40 1lhsA1 HIS 9 HB2 -0.01 0.17 0.18 -0.04 3.26 3.56 1lhsA1 HIS 9 HB3 0.04 -0.06 -0.03 -0.04 3.20 3.10 1lhsA1 HIS 9 HD2 -0.01 0.11 -0.20 -0.04 6.97 6.82 1lhsA1 HIS 9 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1lhsA1 VAL 10 H 0.18 0.49 -0.08 -0.55 8.24 8.28 1lhsA1 VAL 10 HA 0.21 0.05 0.48 -0.75 4.13 4.12 1lhsA1 VAL 10 HB 0.35 0.05 0.18 -0.04 2.12 2.66 1lhsA1 VAL 10 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.03 1lhsA1 VAL 10 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.67 1lhsA1 LEU 11 H 0.24 0.84 0.06 -0.55 8.37 8.96 1lhsA1 LEU 11 HA 0.23 -0.00 0.43 -0.75 4.35 4.25 1lhsA1 LEU 11 HB2 0.13 0.05 0.07 -0.04 1.64 1.85 1lhsA1 LEU 11 HB3 0.11 -0.03 0.05 -0.04 1.64 1.73 1lhsA1 LEU 11 HG 0.27 0.12 0.06 -0.04 1.64 2.05 1lhsA1 LEU 11 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 1lhsA1 LEU 11 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 1lhsA1 GLY 12 H 0.11 0.43 -0.34 -0.55 8.43 8.09 1lhsA1 GLY 12 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 1lhsA1 GLY 12 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 1lhsA1 ILE 13 H 0.13 0.43 -0.21 -0.55 8.25 8.06 1lhsA1 ILE 13 HA -0.07 0.05 0.40 -0.75 4.18 3.81 1lhsA1 ILE 13 HB 0.04 0.03 -0.41 -0.04 1.89 1.51 1lhsA1 ILE 13 HG12 0.21 0.35 0.22 -0.04 1.49 2.22 1lhsA1 ILE 13 HG13 0.30 -0.08 -0.02 -0.04 1.21 1.37 1lhsA1 ILE 13 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 1lhsA1 ILE 13 HD13 0.29 -0.07 -0.02 -0.04 0.88 1.05 1lhsA1 TRP 14 H 0.25 0.62 -0.03 -0.55 7.97 8.25 1lhsA1 TRP 14 HA -0.12 0.00 0.65 -0.75 4.62 4.39 1lhsA1 TRP 14 HB2 -0.01 0.09 0.09 -0.04 3.23 3.36 1lhsA1 TRP 14 HB3 -0.01 0.06 0.07 -0.04 3.23 3.31 1lhsA1 TRP 14 HD1 -0.03 0.04 -0.11 -0.04 7.22 7.08 1lhsA1 TRP 14 HE1 -0.05 0.00 -0.01 -0.04 10.20 10.10 1lhsA1 TRP 14 HE3 -0.08 0.04 0.00 -0.04 7.59 7.51 1lhsA1 TRP 14 HZ2 -0.06 0.11 -0.01 -0.04 7.44 7.43 1lhsA1 TRP 14 HZ3 -0.09 0.01 -0.05 -0.04 7.13 6.95 1lhsA1 TRP 14 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.05 1lhsA1 ALA 15 H 0.06 0.61 -0.27 -0.55 8.40 8.25 1lhsA1 ALA 15 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 1lhsA1 ALA 15 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 1lhsA1 LYS 16 H -0.19 0.27 -0.41 -0.55 8.42 7.54 1lhsA1 LYS 16 HA -0.14 0.07 0.57 -0.75 4.32 4.07 1lhsA1 LYS 16 HB2 -0.43 0.11 0.14 -0.04 1.87 1.64 1lhsA1 LYS 16 HB3 -0.21 -0.05 0.14 -0.04 1.79 1.64 1lhsA1 LYS 16 HG2 -0.08 -0.05 -0.03 -0.04 1.46 1.25 1lhsA1 LYS 16 HG3 -0.11 0.13 0.14 -0.04 1.46 1.58 1lhsA1 LYS 16 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 1lhsA1 LYS 16 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1lhsA1 LYS 16 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1lhsA1 LYS 16 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1lhsA1 VAL 17 H -0.49 0.47 -0.46 -0.55 8.24 7.21 1lhsA1 VAL 17 HA -0.52 0.10 0.32 -0.75 4.13 3.28 1lhsA1 VAL 17 HB -1.28 0.23 0.25 -0.04 2.12 1.28 1lhsA1 VAL 17 HG13 -1.23 -0.04 -0.16 -0.04 0.97 -0.50 1lhsA1 VAL 17 HG23 -0.66 0.04 -0.05 -0.04 0.95 0.25 1lhsA1 GLU 18 H -0.50 0.41 -0.02 -0.55 8.60 7.95 1lhsA1 GLU 18 HA -0.30 -0.07 0.23 -0.75 4.29 3.40 1lhsA1 GLU 18 HB2 -0.16 0.16 0.08 -0.04 2.09 2.13 1lhsA1 GLU 18 HB3 -0.10 -0.05 0.00 -0.04 1.99 1.80 1lhsA1 GLU 18 HG2 -0.25 -0.08 0.01 -0.04 2.34 1.98 1lhsA1 GLU 18 HG3 -0.52 0.33 0.05 -0.04 2.34 2.17 1lhsA1 PRO 19 HA -0.05 0.01 0.39 -0.51 4.44 4.29 1lhsA1 PRO 19 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1lhsA1 PRO 19 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1lhsA1 PRO 19 HG2 -0.07 0.22 -0.08 -0.04 2.03 2.07 1lhsA1 PRO 19 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 1lhsA1 PRO 19 HD2 -0.22 -0.07 -1.09 -0.04 3.68 2.26 1lhsA1 PRO 19 HD3 -0.14 0.25 0.01 -0.04 3.65 3.72 1lhsA1 ASP 20 H -0.08 0.54 -0.48 -0.55 8.40 7.84 1lhsA1 ASP 20 HA -0.00 0.17 0.94 -0.75 4.63 4.99 1lhsA1 ASP 20 HB2 0.12 0.14 0.05 -0.04 2.71 2.98 1lhsA1 ASP 20 HB3 0.14 -0.15 0.23 -0.04 2.70 2.89 1lhsA1 LEU 21 H -0.08 0.54 -0.06 -0.55 8.37 8.22 1lhsA1 LEU 21 HA -0.09 0.03 0.42 -0.75 4.35 3.96 1lhsA1 LEU 21 HB2 -0.23 0.03 -0.02 -0.04 1.64 1.37 1lhsA1 LEU 21 HB3 -0.06 0.08 0.13 -0.04 1.64 1.75 1lhsA1 LEU 21 HG -0.03 -0.06 -0.01 -0.04 1.64 1.49 1lhsA1 LEU 21 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 1lhsA1 LEU 21 HD23 0.02 0.04 -0.24 -0.04 0.89 0.67 1lhsA1 SER 22 H -0.01 0.19 -0.14 -0.55 8.46 7.96 1lhsA1 SER 22 HA -0.00 0.04 0.38 -0.75 4.49 4.15 1lhsA1 SER 22 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1lhsA1 SER 22 HB3 -0.01 0.04 -0.09 -0.04 3.93 3.83 1lhsA1 ALA 23 H -0.00 0.23 -0.22 -0.55 8.40 7.87 1lhsA1 ALA 23 HA -0.06 0.04 0.42 -0.75 4.34 3.98 1lhsA1 ALA 23 HB3 -0.09 0.05 0.09 -0.04 1.41 1.42 1lhsA1 HIS 24 H 0.09 0.44 -0.14 -0.55 8.41 8.25 1lhsA1 HIS 24 HA -0.06 0.04 0.35 -0.75 4.63 4.20 1lhsA1 HIS 24 HB2 -0.11 0.07 0.12 -0.04 3.26 3.31 1lhsA1 HIS 24 HB3 -0.07 -0.04 -0.06 -0.04 3.20 2.98 1lhsA1 HIS 24 HD2 -0.06 -0.04 -0.16 -0.04 6.97 6.67 1lhsA1 HIS 24 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 1lhsA1 GLY 25 H 0.05 0.81 -0.04 -0.55 8.43 8.70 1lhsA1 GLY 25 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1lhsA1 GLY 25 HA3 0.01 0.05 -0.06 -0.51 4.01 3.49 1lhsA1 GLN 26 H -0.03 0.56 -0.20 -0.55 8.47 8.25 1lhsA1 GLN 26 HA -0.08 0.04 0.53 -0.75 4.36 4.09 1lhsA1 GLN 26 HB2 -0.05 -0.09 0.13 -0.04 2.15 2.09 1lhsA1 GLN 26 HB3 -0.06 0.17 0.17 -0.04 2.02 2.26 1lhsA1 GLN 26 HG2 -0.08 -0.03 -0.33 -0.04 2.40 1.92 1lhsA1 GLN 26 HG3 -0.09 -0.03 -0.05 -0.04 2.39 2.17 1lhsA1 GLN 26 HE21 -0.05 0.05 0.05 -0.04 6.97 6.97 1lhsA1 GLN 26 HE22 -0.07 -0.02 0.02 -0.04 7.69 7.58 1lhsA1 GLU 27 H -0.07 0.47 -0.21 -0.55 8.60 8.25 1lhsA1 GLU 27 HA -0.08 0.01 0.47 -0.75 4.29 3.94 1lhsA1 GLU 27 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 1lhsA1 GLU 27 HB3 -0.09 0.10 0.11 -0.04 1.99 2.07 1lhsA1 GLU 27 HG2 -0.09 0.03 -0.01 -0.04 2.34 2.23 1lhsA1 GLU 27 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.14 1lhsA1 VAL 28 H -0.04 0.50 -0.23 -0.55 8.24 7.93 1lhsA1 VAL 28 HA -0.02 0.06 0.44 -0.75 4.13 3.86 1lhsA1 VAL 28 HB 0.03 -0.07 0.02 -0.04 2.12 2.05 1lhsA1 VAL 28 HG13 0.05 0.07 -0.06 -0.04 0.97 1.00 1lhsA1 VAL 28 HG23 0.02 0.03 0.06 -0.04 0.95 1.01 1lhsA1 ILE 29 H -0.12 0.40 -0.22 -0.55 8.25 7.76 1lhsA1 ILE 29 HA -0.33 0.06 0.52 -0.75 4.18 3.67 1lhsA1 ILE 29 HB -0.26 0.08 0.13 -0.04 1.89 1.80 1lhsA1 ILE 29 HG12 -0.07 0.20 0.10 -0.04 1.49 1.67 1lhsA1 ILE 29 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.09 1lhsA1 ILE 29 HG23 -0.74 -0.02 -0.07 -0.04 0.93 0.07 1lhsA1 ILE 29 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1lhsA1 ILE 30 H -0.20 0.64 -0.05 -0.55 8.25 8.09 1lhsA1 ILE 30 HA -0.21 0.03 0.37 -0.75 4.18 3.62 1lhsA1 ILE 30 HB -0.10 0.05 0.10 -0.04 1.89 1.90 1lhsA1 ILE 30 HG12 -0.15 -0.08 -0.06 -0.04 1.49 1.16 1lhsA1 ILE 30 HG13 -0.15 0.45 0.13 -0.04 1.21 1.60 1lhsA1 ILE 30 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1lhsA1 ILE 30 HD13 -0.08 -0.01 -0.15 -0.04 0.88 0.60 1lhsA1 ARG 31 H -0.10 0.54 -0.35 -0.55 8.46 8.00 1lhsA1 ARG 31 HA -0.04 -0.00 0.45 -0.75 4.34 4.00 1lhsA1 ARG 31 HB2 -0.03 0.12 0.09 -0.04 1.90 2.04 1lhsA1 ARG 31 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.66 1lhsA1 LEU 32 H -0.11 0.44 -0.33 -0.55 8.37 7.83 1lhsA1 LEU 32 HA 0.13 0.01 0.45 -0.75 4.35 4.18 1lhsA1 LEU 32 HB2 0.00 0.12 0.15 -0.04 1.64 1.87 1lhsA1 LEU 32 HB3 -0.23 0.12 0.19 -0.04 1.64 1.68 1lhsA1 LEU 32 HG 0.23 -0.02 -0.16 -0.04 1.64 1.66 1lhsA1 LEU 32 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.04 1lhsA1 LEU 32 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 1lhsA1 PHE 33 H -0.10 0.47 -0.18 -0.55 8.34 7.98 1lhsA1 PHE 33 HA 0.02 0.02 0.03 -0.75 4.62 3.93 1lhsA1 PHE 33 HB2 -0.05 0.12 0.06 -0.04 3.15 3.24 1lhsA1 PHE 33 HB3 -0.02 0.01 -0.08 -0.04 3.06 2.94 1lhsA1 PHE 33 HD2 -0.03 -0.04 -0.15 -0.04 7.28 7.02 1lhsA1 PHE 33 HE2 -0.08 -0.02 -0.16 -0.04 7.38 7.08 1lhsA1 PHE 33 HZ -0.71 -0.05 -0.06 -0.04 7.32 6.46 1lhsA1 GLN 34 H 0.06 0.31 -0.34 -0.55 8.47 7.95 1lhsA1 GLN 34 HA 0.02 0.06 0.45 -0.75 4.36 4.14 1lhsA1 GLN 34 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 1lhsA1 GLN 34 HB3 -0.00 0.29 0.18 -0.04 2.02 2.45 1lhsA1 GLN 34 HG2 -0.04 0.02 0.05 -0.04 2.40 2.38 1lhsA1 GLN 34 HG3 -0.04 0.01 -0.13 -0.04 2.39 2.19 1lhsA1 GLN 34 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1lhsA1 GLN 34 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1lhsA1 LEU 35 H -0.07 0.56 -0.10 -0.55 8.37 8.22 1lhsA1 LEU 35 HA -0.22 0.01 0.28 -0.75 4.35 3.67 1lhsA1 LEU 35 HB2 -0.17 0.36 0.20 -0.04 1.64 2.00 1lhsA1 LEU 35 HB3 -0.76 -0.06 -0.05 -0.04 1.64 0.73 1lhsA1 LEU 35 HG -0.23 -0.04 0.03 -0.04 1.64 1.36 1lhsA1 LEU 35 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1lhsA1 LEU 35 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 1lhsA1 HIS 36 H -0.02 0.73 -0.17 -0.55 8.41 8.40 1lhsA1 HIS 36 HA -0.15 0.17 0.83 -0.75 4.63 4.73 1lhsA1 HIS 36 HB2 -0.18 0.01 0.22 -0.04 3.26 3.27 1lhsA1 HIS 36 HB3 -0.36 -0.14 0.11 -0.04 3.20 2.76 1lhsA1 HIS 36 HD2 -0.18 0.03 -0.02 -0.04 6.97 6.75 1lhsA1 HIS 36 HE1 -0.42 -0.03 -0.02 -0.04 7.75 7.24 1lhsA1 PRO 37 HA 0.03 0.19 0.22 -0.51 4.44 4.37 1lhsA1 PRO 37 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1lhsA1 PRO 37 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 1lhsA1 PRO 37 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 1lhsA1 PRO 37 HG3 -0.01 0.10 0.06 -0.04 2.03 2.13 1lhsA1 PRO 37 HD2 -0.03 0.05 0.06 -0.04 3.68 3.73 1lhsA1 PRO 37 HD3 -0.05 0.33 -0.38 -0.04 3.65 3.51 1lhsA1 GLU 38 H 0.05 0.10 -0.49 -0.55 8.60 7.72 1lhsA1 GLU 38 HA 0.06 0.10 0.39 -0.75 4.29 4.08 1lhsA1 GLU 38 HB2 0.21 0.01 -0.01 -0.04 2.09 2.26 1lhsA1 GLU 38 HB3 0.14 0.01 0.06 -0.04 1.99 2.16 1lhsA1 GLU 38 HG2 -0.08 -0.00 -0.05 -0.04 2.34 2.17 1lhsA1 GLU 38 HG3 0.34 -0.01 -0.05 -0.04 2.34 2.57 1lhsA1 THR 39 H -0.02 0.48 -0.11 -0.55 8.28 8.08 1lhsA1 THR 39 HA -0.15 0.03 0.35 -0.75 4.39 3.87 1lhsA1 THR 39 HB 0.26 -0.04 0.02 -0.04 4.32 4.52 1lhsA1 THR 39 HG23 -0.38 -0.02 0.04 -0.04 1.22 0.81 1lhsA1 GLN 40 H -0.04 0.33 -0.49 -0.55 8.47 7.72 1lhsA1 GLN 40 HA -0.61 0.02 0.20 -0.75 4.36 3.21 1lhsA1 GLN 40 HB2 -0.73 -0.04 0.05 -0.04 2.15 1.39 1lhsA1 GLN 40 HB3 -0.28 0.12 -0.00 -0.04 2.02 1.81 1lhsA1 GLN 40 HG2 -0.36 0.02 -0.13 -0.04 2.40 1.88 1lhsA1 GLN 40 HG3 -1.59 -0.11 0.00 -0.04 2.39 0.65 1lhsA1 GLN 40 HE21 -0.09 0.29 0.08 -0.04 6.97 7.21 1lhsA1 GLN 40 HE22 -0.14 0.12 -0.04 -0.04 7.69 7.60 1lhsA1 GLU 41 H 0.01 0.38 -0.36 -0.55 8.60 8.07 1lhsA1 GLU 41 HA 0.00 0.06 0.34 -0.75 4.29 3.93 1lhsA1 ARG 42 H 0.10 0.36 -0.49 -0.55 8.46 7.89 1lhsA1 ARG 42 HA -0.02 0.10 0.50 -0.75 4.34 4.17 1lhsA1 ARG 42 HB2 -0.11 0.11 -0.01 -0.04 1.90 1.85 1lhsA1 ARG 42 HB3 -0.20 -0.02 0.07 -0.04 1.80 1.61 1lhsA1 ARG 42 HG2 0.23 -0.03 -0.01 -0.04 1.67 1.82 1lhsA1 ARG 42 HG3 0.35 -0.10 0.02 -0.04 1.67 1.90 1lhsA1 ARG 42 HD2 0.12 0.03 0.02 -0.04 3.22 3.35 1lhsA1 ARG 42 HD3 -0.00 0.10 0.08 -0.04 3.22 3.36 1lhsA1 PHE 43 H 0.17 0.52 -0.41 -0.55 8.34 8.06 1lhsA1 PHE 43 HA -0.13 0.16 0.95 -0.75 4.62 4.85 1lhsA1 PHE 43 HB2 0.04 0.19 0.16 -0.04 3.15 3.49 1lhsA1 PHE 43 HB3 -0.34 -0.21 0.03 -0.04 3.06 2.50 1lhsA1 PHE 43 HD2 -0.12 0.07 -0.03 -0.04 7.28 7.16 1lhsA1 PHE 43 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1lhsA1 PHE 43 HZ 0.27 -0.02 -0.08 -0.04 7.32 7.45 1lhsA1 ALA 44 H -0.07 0.31 -0.02 -0.55 8.40 8.07 1lhsA1 ALA 44 HA -0.01 0.14 0.33 -0.75 4.34 4.04 1lhsA1 ALA 44 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1lhsA1 LYS 45 H -0.15 0.09 -0.25 -0.55 8.42 7.56 1lhsA1 LYS 45 HA -0.05 0.11 0.42 -0.75 4.32 4.04 1lhsA1 PHE 46 H -0.02 0.53 -0.33 -0.55 8.34 7.96 1lhsA1 PHE 46 HA 0.01 0.10 0.86 -0.75 4.62 4.83 1lhsA1 PHE 46 HB2 -0.03 0.16 0.02 -0.04 3.15 3.27 1lhsA1 PHE 46 HB3 0.01 0.01 0.12 -0.04 3.06 3.15 1lhsA1 PHE 46 HD2 -0.13 0.10 -0.14 -0.04 7.28 7.07 1lhsA1 PHE 46 HE2 -0.25 -0.03 -0.14 -0.04 7.38 6.92 1lhsA1 PHE 46 HZ -0.03 0.05 -0.23 -0.04 7.32 7.07 1lhsA1 LYS 47 H 0.07 0.30 -0.43 -0.55 8.42 7.81 1lhsA1 ASN 48 H 0.05 0.11 -0.24 -0.55 8.53 7.91 1lhsA1 LEU 49 H 0.06 0.21 -0.38 -0.55 8.37 7.71 1lhsA1 LEU 49 HA 0.01 -0.11 0.36 -0.75 4.35 3.86 1lhsA1 LEU 49 HB2 0.02 0.22 0.18 -0.04 1.64 2.00 1lhsA1 LEU 49 HB3 -0.01 -0.09 -0.08 -0.04 1.64 1.41 1lhsA1 LEU 49 HG 0.11 0.00 0.05 -0.04 1.64 1.77 1lhsA1 LEU 49 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.70 1lhsA1 LEU 49 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.74 1lhsA1 THR 50 H 0.00 0.38 0.48 -0.55 8.28 8.59 1lhsA1 THR 50 HA -0.01 0.09 0.57 -0.75 4.39 4.29 1lhsA1 THR 50 HB 0.00 0.05 0.33 -0.04 4.32 4.66 1lhsA1 THR 50 HG23 -0.00 -0.04 0.02 -0.04 1.22 1.15 1lhsA1 THR 51 H -0.00 0.01 0.11 -0.55 8.28 7.85 1lhsA1 THR 51 HA -0.00 0.19 0.59 -0.75 4.39 4.41 1lhsA1 ILE 52 H -0.01 0.19 0.18 -0.55 8.25 8.06 1lhsA1 ILE 52 HA 0.00 0.23 0.42 -0.75 4.18 4.08 1lhsA1 ILE 52 HG23 -0.02 0.03 0.03 -0.04 0.93 0.93 1lhsA1 ASP 53 H -0.01 0.07 -0.15 -0.55 8.40 7.76 1lhsA1 ASP 53 HA -0.02 0.13 0.29 -0.75 4.63 4.27 1lhsA1 ALA 54 H -0.01 0.07 -0.46 -0.55 8.40 7.45 1lhsA1 ALA 54 HA -0.01 0.11 0.33 -0.75 4.34 4.01 1lhsA1 ALA 54 HB3 -0.01 0.05 0.04 -0.04 1.41 1.46 1lhsA1 LEU 55 H -0.02 0.22 -0.59 -0.55 8.37 7.43 1lhsA1 LEU 55 HA -0.08 -0.00 0.12 -0.75 4.35 3.63 1lhsA1 LEU 55 HB2 -0.02 0.16 0.20 -0.04 1.64 1.95 1lhsA1 LEU 55 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1lhsA1 LEU 55 HG 0.03 0.17 -0.06 -0.04 1.64 1.74 1lhsA1 LEU 55 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.04 1lhsA1 LEU 55 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1lhsA1 LYS 56 H -0.04 0.54 0.09 -0.55 8.42 8.46 1lhsA1 SER 57 H -0.04 0.23 -0.87 -0.55 8.46 7.24 1lhsA1 SER 57 HA -0.03 0.16 0.22 -0.75 4.49 4.08 1lhsA1 SER 57 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.90 1lhsA1 SER 57 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 1lhsA1 SER 58 H -0.06 0.50 -0.14 -0.55 8.46 8.21 1lhsA1 SER 58 HA -0.02 0.04 0.73 -0.75 4.49 4.48 1lhsA1 SER 58 HB2 -0.07 0.17 0.10 -0.04 3.95 4.12 1lhsA1 SER 58 HB3 -0.16 0.08 0.17 -0.04 3.93 3.98 1lhsA1 GLU 59 H 0.00 0.20 0.28 -0.55 8.60 8.54 1lhsA1 GLU 59 HA -0.01 0.19 0.19 -0.75 4.29 3.90 1lhsA1 GLU 60 H 0.04 0.10 -0.05 -0.55 8.60 8.15 1lhsA1 GLU 60 HA 0.13 0.11 0.46 -0.75 4.29 4.23 1lhsA1 GLU 60 HB2 0.18 -0.02 0.10 -0.04 2.09 2.31 1lhsA1 GLU 60 HB3 0.57 0.06 -0.12 -0.04 1.99 2.47 1lhsA1 GLU 60 HG2 0.13 0.02 0.03 -0.04 2.34 2.48 1lhsA1 GLU 60 HG3 0.21 0.05 -0.01 -0.04 2.34 2.55 1lhsA1 VAL 61 H -0.11 0.11 -0.29 -0.55 8.24 7.40 1lhsA1 VAL 61 HA -0.37 0.04 0.33 -0.75 4.13 3.38 1lhsA1 VAL 61 HB -0.21 0.28 0.14 -0.04 2.12 2.29 1lhsA1 VAL 61 HG13 -0.26 -0.00 -0.12 -0.04 0.97 0.54 1lhsA1 VAL 61 HG23 -0.75 -0.01 0.02 -0.04 0.95 0.17 1lhsA1 LYS 62 H -0.05 0.40 -0.16 -0.55 8.42 8.05 1lhsA1 LYS 62 HA -0.04 0.03 0.47 -0.75 4.32 4.03 1lhsA1 LYS 62 HB2 -0.03 0.14 0.10 -0.04 1.87 2.03 1lhsA1 LYS 62 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 1lhsA1 LYS 62 HG2 -0.01 -0.06 -0.09 -0.04 1.46 1.26 1lhsA1 LYS 62 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 1lhsA1 LYS 62 HD2 -0.03 0.07 -0.02 -0.04 1.69 1.66 1lhsA1 LYS 62 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 1lhsA1 LYS 63 H 0.04 0.47 -0.19 -0.55 8.42 8.19 1lhsA1 LYS 63 HA 0.04 0.00 0.40 -0.75 4.32 4.01 1lhsA1 LYS 63 HB2 0.10 0.09 0.25 -0.04 1.87 2.26 1lhsA1 LYS 63 HB3 0.09 -0.04 0.02 -0.04 1.79 1.82 1lhsA1 LYS 63 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1lhsA1 LYS 63 HG3 0.04 0.12 0.09 -0.04 1.46 1.67 1lhsA1 HIS 64 H 0.21 0.62 -0.17 -0.55 8.41 8.53 1lhsA1 HIS 64 HA 0.11 0.03 0.42 -0.75 4.63 4.44 1lhsA1 HIS 64 HB2 0.29 0.01 0.07 -0.04 3.26 3.58 1lhsA1 HIS 64 HB3 0.21 0.07 0.12 -0.04 3.20 3.55 1lhsA1 HIS 64 HD2 0.07 0.03 -0.15 -0.04 6.97 6.87 1lhsA1 HIS 64 HE1 0.18 0.02 -0.04 -0.04 7.75 7.87 1lhsA1 GLY 65 H 0.05 0.58 -0.17 -0.55 8.43 8.35 1lhsA1 GLY 65 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 1lhsA1 GLY 65 HA3 -0.03 0.13 0.03 -0.51 4.01 3.63 1lhsA1 THR 66 H -0.00 0.63 -0.23 -0.55 8.28 8.13 1lhsA1 THR 66 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 1lhsA1 THR 66 HB 0.02 0.18 0.14 -0.04 4.32 4.61 1lhsA1 THR 66 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.09 1lhsA1 THR 67 H -0.03 0.47 -0.23 -0.55 8.28 7.94 1lhsA1 THR 67 HA 0.01 -0.00 0.45 -0.75 4.39 4.09 1lhsA1 THR 67 HB -0.08 0.11 0.21 -0.04 4.32 4.51 1lhsA1 THR 67 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 1lhsA1 VAL 68 H -0.17 0.59 -0.13 -0.55 8.24 7.99 1lhsA1 VAL 68 HA -0.04 0.01 0.39 -0.75 4.13 3.73 1lhsA1 VAL 68 HB -0.05 0.18 0.20 -0.04 2.12 2.40 1lhsA1 VAL 68 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1lhsA1 VAL 68 HG23 -0.25 0.07 0.01 -0.04 0.95 0.74 1lhsA1 LEU 69 H 0.02 0.57 -0.03 -0.55 8.37 8.39 1lhsA1 LEU 69 HA 0.13 0.02 0.45 -0.75 4.35 4.20 1lhsA1 LEU 69 HB2 0.11 0.05 0.08 -0.04 1.64 1.84 1lhsA1 LEU 69 HB3 0.38 -0.05 0.06 -0.04 1.64 1.98 1lhsA1 LEU 69 HG 0.07 0.13 0.06 -0.04 1.64 1.86 1lhsA1 LEU 69 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 1lhsA1 LEU 69 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1lhsA1 THR 70 H 0.06 0.63 -0.22 -0.55 8.28 8.19 1lhsA1 THR 70 HA 0.14 -0.03 0.38 -0.75 4.39 4.13 1lhsA1 THR 70 HB 0.03 0.13 0.18 -0.04 4.32 4.63 1lhsA1 THR 70 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 1lhsA1 ALA 71 H 0.01 0.56 -0.10 -0.55 8.40 8.33 1lhsA1 ALA 71 HA -0.02 0.01 0.48 -0.75 4.34 4.07 1lhsA1 ALA 71 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1lhsA1 LEU 72 H -0.07 0.46 -0.28 -0.55 8.37 7.93 1lhsA1 LEU 72 HA -0.33 -0.00 0.40 -0.75 4.35 3.66 1lhsA1 LEU 72 HB2 -0.22 0.06 0.08 -0.04 1.64 1.52 1lhsA1 LEU 72 HB3 -0.16 0.09 0.17 -0.04 1.64 1.69 1lhsA1 LEU 72 HG -0.60 -0.04 -0.16 -0.04 1.64 0.80 1lhsA1 LEU 72 HD13 -0.62 -0.01 -0.00 -0.04 0.93 0.26 1lhsA1 LEU 72 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.68 1lhsA1 GLY 73 H -0.16 0.63 -0.08 -0.55 8.43 8.27 1lhsA1 GLY 73 HA2 -1.25 -0.03 0.36 -0.51 4.01 2.58 1lhsA1 GLY 73 HA3 -0.11 0.09 0.29 -0.51 4.01 3.76 1lhsA1 ARG 74 H -0.09 0.48 -0.24 -0.55 8.46 8.05 1lhsA1 ARG 74 HA -0.06 -0.00 0.39 -0.75 4.34 3.92 1lhsA1 ARG 74 HB2 -0.04 0.15 0.21 -0.04 1.90 2.17 1lhsA1 ARG 74 HB3 -0.04 -0.03 -0.04 -0.04 1.80 1.65 1lhsA1 ARG 74 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1lhsA1 ARG 74 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1lhsA1 ARG 74 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1lhsA1 ARG 74 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1lhsA1 ILE 75 H -0.17 0.47 -0.26 -0.55 8.25 7.74 1lhsA1 ILE 75 HA -0.07 0.00 0.44 -0.75 4.18 3.80 1lhsA1 ILE 75 HB -0.22 0.16 0.14 -0.04 1.89 1.93 1lhsA1 ILE 75 HG12 -0.07 -0.09 -0.12 -0.04 1.49 1.17 1lhsA1 ILE 75 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.03 1lhsA1 ILE 75 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 1lhsA1 ILE 75 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 1lhsA1 LEU 76 H -0.31 0.84 0.11 -0.55 8.37 8.46 1lhsA1 LEU 76 HA -0.02 0.03 0.52 -0.75 4.35 4.13 1lhsA1 LEU 76 HB2 -0.58 0.05 0.10 -0.04 1.64 1.18 1lhsA1 LEU 76 HB3 -0.13 -0.09 -0.03 -0.04 1.64 1.36 1lhsA1 LEU 76 HG -0.43 0.23 0.00 -0.04 1.64 1.40 1lhsA1 LEU 76 HD13 -0.68 -0.03 -0.10 -0.04 0.93 0.09 1lhsA1 LEU 76 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.88 1lhsA1 LYS 77 H -0.23 0.58 -0.32 -0.55 8.42 7.90 1lhsA1 LYS 77 HA -0.18 -0.00 0.37 -0.75 4.32 3.74 1lhsA1 LYS 77 HB2 -0.10 0.15 0.09 -0.04 1.87 1.97 1lhsA1 LYS 77 HB3 -0.09 -0.07 0.07 -0.04 1.79 1.65 1lhsA1 LYS 77 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.34 1lhsA1 LYS 77 HG3 -0.13 -0.04 0.01 -0.04 1.46 1.27 1lhsA1 LYS 77 HD2 -0.03 0.13 -0.14 -0.04 1.69 1.61 1lhsA1 LYS 77 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1lhsA1 LYS 77 HE2 0.15 -0.03 -0.04 -0.04 2.99 3.03 1lhsA1 LYS 77 HE3 0.27 -0.03 -0.05 -0.04 2.99 3.14 1lhsA1 GLN 78 H -0.18 0.37 -0.55 -0.55 8.47 7.56 1lhsA1 GLN 78 HA -0.17 0.07 0.56 -0.75 4.36 4.06 1lhsA1 GLN 78 HB2 -0.05 0.13 0.00 -0.04 2.15 2.19 1lhsA1 GLN 78 HB3 -0.09 0.07 -0.12 -0.04 2.02 1.84 1lhsA1 LYS 79 H -0.59 0.45 -0.57 -0.55 8.42 7.15 1lhsA1 LYS 79 HA -2.52 0.10 0.33 -0.75 4.32 1.47 1lhsA1 LYS 79 HB2 -0.78 -0.16 0.19 -0.04 1.87 1.07 1lhsA1 LYS 79 HB3 -2.47 -0.08 0.10 -0.04 1.79 -0.70 1lhsA1 LYS 79 HG2 -0.61 0.15 -0.19 -0.04 1.46 0.77 1lhsA1 LYS 79 HG3 -0.42 0.06 -0.38 -0.04 1.46 0.69 1lhsA1 LYS 79 HD2 -0.31 -0.09 -0.02 -0.04 1.69 1.23 1lhsA1 LYS 79 HD3 -0.18 0.04 -0.04 -0.04 1.68 1.45 1lhsA1 LYS 79 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1lhsA1 LYS 79 HE3 -0.22 0.02 -0.03 -0.04 2.99 2.72 1lhsA1 ASN 80 H -0.44 0.08 0.20 -0.55 8.53 7.82 1lhsA1 ASN 80 HA -0.03 0.13 0.55 -0.75 4.76 4.66 1lhsA1 ASN 80 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 1lhsA1 ASN 80 HB3 -0.01 0.02 0.05 -0.04 2.79 2.80 1lhsA1 ASN 80 HD21 0.27 0.31 0.01 -0.04 7.03 7.58 1lhsA1 ASN 80 HD22 0.15 -0.08 0.04 -0.04 7.74 7.80 1lhsA1 ASN 81 H -0.22 0.35 -0.06 -0.55 8.53 8.05 1lhsA1 ASN 81 HA -0.15 0.07 0.81 -0.75 4.76 4.74 1lhsA1 ASN 81 HB2 -0.10 0.10 0.30 -0.04 2.88 3.13 1lhsA1 ASN 81 HB3 -0.06 -0.06 0.13 -0.04 2.79 2.75 1lhsA1 ASN 81 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 1lhsA1 ASN 81 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.64 1lhsA1 HIS 82 H -0.24 0.26 -0.01 -0.55 8.41 7.88 1lhsA1 HIS 82 HA -0.05 0.24 0.68 -0.75 4.63 4.75 1lhsA1 HIS 82 HB2 -0.02 -0.10 0.14 -0.04 3.26 3.25 1lhsA1 HIS 82 HB3 -0.08 0.21 -0.22 -0.04 3.20 3.06 1lhsA1 HIS 82 HD2 0.03 -0.09 -0.28 -0.04 6.97 6.58 1lhsA1 HIS 82 HE1 0.17 -0.04 -0.13 -0.04 7.75 7.70 1lhsA1 GLU 83 H 0.07 0.20 -0.10 -0.55 8.60 8.23 1lhsA1 GLU 83 HA 0.16 0.08 0.14 -0.75 4.29 3.92 1lhsA1 GLU 83 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1lhsA1 GLU 83 HB3 0.05 0.05 -0.03 -0.04 1.99 2.02 1lhsA1 GLN 84 H 0.04 0.14 -0.05 -0.55 8.47 8.06 1lhsA1 GLN 84 HA 0.04 0.08 0.37 -0.75 4.36 4.10 1lhsA1 GLU 85 H 0.05 0.18 -0.58 -0.55 8.60 7.70 1lhsA1 GLU 85 HA 0.02 0.14 0.61 -0.75 4.29 4.31 1lhsA1 GLU 85 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 1lhsA1 GLU 85 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 1lhsA1 GLU 85 HG2 0.00 -0.08 -0.13 -0.04 2.34 2.09 1lhsA1 GLU 85 HG3 -0.02 0.12 -0.14 -0.04 2.34 2.25 1lhsA1 LEU 86 H 0.04 0.30 -0.02 -0.55 8.37 8.14 1lhsA1 LEU 86 HA 0.04 0.03 0.19 -0.75 4.35 3.86 1lhsA1 LEU 86 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 1lhsA1 LEU 86 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.53 1lhsA1 LEU 86 HG -0.32 0.06 -0.03 -0.04 1.64 1.30 1lhsA1 LEU 86 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.63 1lhsA1 LEU 86 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1lhsA1 LYS 87 H 0.08 0.52 0.08 -0.55 8.42 8.55 1lhsA1 LYS 87 HA 0.18 0.00 0.32 -0.75 4.32 4.07 1lhsA1 PRO 88 HA 0.04 0.01 0.50 -0.51 4.44 4.47 1lhsA1 PRO 88 HB2 0.06 0.04 -0.03 -0.04 2.28 2.31 1lhsA1 PRO 88 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1lhsA1 PRO 88 HG2 0.05 0.14 0.02 -0.04 2.03 2.19 1lhsA1 PRO 88 HG3 0.05 0.01 0.05 -0.04 2.03 2.09 1lhsA1 PRO 88 HD2 0.07 0.16 -0.61 -0.04 3.68 3.26 1lhsA1 PRO 88 HD3 0.07 0.07 0.02 -0.04 3.65 3.77 1lhsA1 LEU 89 H 0.09 0.50 -0.27 -0.55 8.37 8.14 1lhsA1 LEU 89 HA 0.19 0.00 0.47 -0.75 4.35 4.26 1lhsA1 LEU 89 HB2 0.07 0.09 0.14 -0.04 1.64 1.90 1lhsA1 LEU 89 HB3 0.09 0.03 0.14 -0.04 1.64 1.85 1lhsA1 LEU 89 HG -0.20 -0.06 -0.02 -0.04 1.64 1.31 1lhsA1 LEU 89 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.97 1lhsA1 LEU 89 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.91 1lhsA1 ALA 90 H 0.16 0.63 -0.02 -0.55 8.40 8.62 1lhsA1 ALA 90 HA 0.41 -0.01 0.36 -0.75 4.34 4.36 1lhsA1 ALA 90 HB3 0.35 0.02 -0.02 -0.04 1.41 1.72 1lhsA1 GLU 91 H 0.06 0.77 -0.04 -0.55 8.60 8.84 1lhsA1 GLU 91 HA -1.58 0.05 0.31 -0.75 4.29 2.32 1lhsA1 GLU 91 HB2 -0.16 0.11 0.18 -0.04 2.09 2.18 1lhsA1 GLU 91 HB3 -0.32 -0.01 -0.10 -0.04 1.99 1.52 1lhsA1 GLU 91 HG2 -1.44 0.00 0.03 -0.04 2.34 0.90 1lhsA1 GLU 91 HG3 -0.26 0.02 -0.02 -0.04 2.34 2.04 1lhsA1 SER 92 H -0.03 0.50 -0.20 -0.55 8.46 8.19 1lhsA1 SER 92 HA -0.32 0.03 0.59 -0.75 4.49 4.03 1lhsA1 SER 92 HB2 -0.22 -0.07 0.06 -0.04 3.95 3.68 1lhsA1 SER 92 HB3 -0.07 0.02 0.12 -0.04 3.93 3.96 1lhsA1 HIS 93 H 0.33 0.70 -0.06 -0.55 8.41 8.83 1lhsA1 HIS 93 HA 0.13 -0.03 0.54 -0.75 4.63 4.51 1lhsA1 HIS 93 HB2 0.30 0.14 0.11 -0.04 3.26 3.78 1lhsA1 HIS 93 HB3 0.25 -0.06 0.05 -0.04 3.20 3.41 1lhsA1 HIS 93 HD2 0.18 -0.02 -0.03 -0.04 6.97 7.05 1lhsA1 HIS 93 HE1 0.16 -0.02 -0.01 -0.04 7.75 7.84 1lhsA1 ALA 94 H -0.22 0.52 -0.34 -0.55 8.40 7.81 1lhsA1 ALA 94 HA -1.45 0.02 0.54 -0.75 4.34 2.70 1lhsA1 ALA 94 HB3 -0.28 -0.00 0.05 -0.04 1.41 1.14 1lhsA1 THR 95 H -0.41 0.87 0.19 -0.55 8.28 8.37 1lhsA1 THR 95 HA -0.29 0.16 0.16 -0.75 4.39 3.67 1lhsA1 THR 95 HB -0.19 -0.03 0.10 -0.04 4.32 4.15 1lhsA1 THR 95 HG23 -0.32 0.04 0.09 -0.04 1.22 0.98 1lhsA1 LYS 96 H -0.45 0.23 -0.05 -0.55 8.42 7.59 1lhsA1 LYS 96 HA -0.29 0.19 0.87 -0.75 4.32 4.34 1lhsA1 LYS 96 HB2 -0.85 0.16 0.33 -0.04 1.87 1.47 1lhsA1 LYS 96 HB3 -0.66 -0.03 0.02 -0.04 1.79 1.08 1lhsA1 LYS 96 HG2 -0.26 0.05 -0.09 -0.04 1.46 1.13 1lhsA1 LYS 96 HG3 -0.32 -0.04 0.02 -0.04 1.46 1.08 1lhsA1 HIS 97 H -0.86 0.51 0.20 -0.55 8.41 7.71 1lhsA1 HIS 97 HA -0.22 0.08 0.44 -0.75 4.63 4.17 1lhsA1 HIS 97 HB2 -0.30 -0.02 0.02 -0.04 3.26 2.92 1lhsA1 HIS 97 HB3 -0.28 0.02 0.07 -0.04 3.20 2.96 1lhsA1 HIS 97 HD2 -1.18 -0.06 -0.30 -0.04 6.97 5.39 1lhsA1 HIS 97 HE1 -0.13 -0.03 -0.02 -0.04 7.75 7.52 1lhsA1 LYS 98 H -0.41 0.08 -0.43 -0.55 8.42 7.10 1lhsA1 LYS 98 HA -0.92 0.11 0.32 -0.75 4.32 3.08 1lhsA1 LYS 98 HB2 -0.15 0.13 -0.02 -0.04 1.87 1.79 1lhsA1 LYS 98 HB3 -0.19 -0.13 0.11 -0.04 1.79 1.53 1lhsA1 ILE 99 H -0.17 0.60 0.09 -0.55 8.25 8.22 1lhsA1 ILE 99 HA 0.06 0.20 0.84 -0.75 4.18 4.53 1lhsA1 ILE 99 HB 0.28 -0.03 0.08 -0.04 1.89 2.17 1lhsA1 ILE 99 HG12 0.20 -0.06 -0.08 -0.04 1.49 1.50 1lhsA1 ILE 99 HG13 0.09 0.19 -0.28 -0.04 1.21 1.17 1lhsA1 ILE 99 HG23 0.33 -0.02 -0.16 -0.04 0.93 1.04 1lhsA1 ILE 99 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1lhsA1 PRO 100 HA 0.10 0.02 0.39 -0.51 4.44 4.44 1lhsA1 PRO 100 HB2 -0.34 -0.28 0.01 -0.04 2.28 1.64 1lhsA1 PRO 100 HB3 -0.19 0.13 0.14 -0.04 2.02 2.06 1lhsA1 PRO 100 HG2 -1.67 -0.03 0.09 -0.04 2.03 0.37 1lhsA1 PRO 100 HG3 -0.44 0.15 0.10 -0.04 2.03 1.80 1lhsA1 PRO 100 HD2 -0.32 0.08 0.25 -0.04 3.68 3.65 1lhsA1 PRO 100 HD3 -0.10 0.50 0.30 -0.04 3.65 4.31 1lhsA1 VAL 101 H 0.01 -0.08 0.22 -0.55 8.24 7.83 1lhsA1 VAL 101 HA -0.00 0.16 0.43 -0.75 4.13 3.96 1lhsA1 VAL 101 HB -0.07 -0.06 0.16 -0.04 2.12 2.11 1lhsA1 VAL 101 HG13 -0.10 0.02 -0.00 -0.04 0.97 0.85 1lhsA1 VAL 101 HG23 -0.09 0.03 0.11 -0.04 0.95 0.96 1lhsA1 LYS 102 H -0.13 0.05 -0.26 -0.55 8.42 7.53 1lhsA1 LYS 102 HA -0.21 0.09 0.46 -0.75 4.32 3.91 1lhsA1 LYS 102 HB2 -0.15 0.03 0.06 -0.04 1.87 1.77 1lhsA1 LYS 102 HB3 -0.19 0.00 0.08 -0.04 1.79 1.63 1lhsA1 TYR 103 H -0.06 0.26 -0.27 -0.55 8.29 7.66 1lhsA1 TYR 103 HA -0.22 0.07 0.39 -0.75 4.56 4.04 1lhsA1 TYR 103 HB2 0.11 0.16 -0.01 -0.04 3.06 3.28 1lhsA1 TYR 103 HB3 0.19 0.00 -0.04 -0.04 2.98 3.09 1lhsA1 TYR 103 HD2 -0.04 -0.03 -0.11 -0.04 7.15 6.93 1lhsA1 TYR 103 HE2 0.15 0.05 -0.06 -0.04 6.85 6.96 1lhsA1 LEU 104 H 0.09 0.33 -0.34 -0.55 8.37 7.90 1lhsA1 LEU 104 HA 0.19 0.04 0.35 -0.75 4.35 4.17 1lhsA1 LEU 104 HB2 -0.00 0.23 0.20 -0.04 1.64 2.03 1lhsA1 LEU 104 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1lhsA1 LEU 104 HG 0.10 0.13 -0.06 -0.04 1.64 1.78 1lhsA1 LEU 104 HD13 -0.27 -0.00 -0.03 -0.04 0.93 0.59 1lhsA1 LEU 104 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 1lhsA1 GLU 105 H -0.03 0.38 -0.23 -0.55 8.60 8.18 1lhsA1 GLU 105 HA 0.09 0.04 0.51 -0.75 4.29 4.18 1lhsA1 GLU 105 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 1lhsA1 GLU 105 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1lhsA1 GLU 105 HG2 -0.19 0.10 0.20 -0.04 2.34 2.41 1lhsA1 GLU 105 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 1lhsA1 PHE 106 H -0.02 0.37 -0.26 -0.55 8.34 7.87 1lhsA1 PHE 106 HA -0.05 0.03 0.38 -0.75 4.62 4.22 1lhsA1 PHE 106 HB2 -0.02 0.24 0.26 -0.04 3.15 3.58 1lhsA1 PHE 106 HB3 -0.24 -0.01 0.01 -0.04 3.06 2.77 1lhsA1 PHE 106 HD2 -0.21 -0.04 0.02 -0.04 7.28 7.01 1lhsA1 PHE 106 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 1lhsA1 PHE 106 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.32 1lhsA1 ILE 107 H 0.24 0.59 -0.06 -0.55 8.25 8.48 1lhsA1 ILE 107 HA 0.16 0.01 0.40 -0.75 4.18 3.99 1lhsA1 ILE 107 HB 0.21 0.06 0.10 -0.04 1.89 2.21 1lhsA1 ILE 107 HG12 0.11 -0.04 -0.06 -0.04 1.49 1.45 1lhsA1 ILE 107 HG13 0.11 0.00 0.04 -0.04 1.21 1.32 1lhsA1 ILE 107 HG23 0.19 0.04 -0.04 -0.04 0.93 1.08 1lhsA1 ILE 107 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.92 1lhsA1 CYS 108 H 0.16 0.48 -0.30 -0.55 8.50 8.29 1lhsA1 CYS 108 HA 0.11 -0.01 0.42 -0.75 4.58 4.35 1lhsA1 CYS 108 HB2 0.13 0.11 0.09 -0.04 2.97 3.25 1lhsA1 CYS 108 HB3 0.12 -0.09 0.00 -0.04 2.97 2.96 1lhsA1 GLU 109 H 0.16 0.55 -0.26 -0.55 8.60 8.50 1lhsA1 GLU 109 HA 0.12 0.01 0.52 -0.75 4.29 4.19 1lhsA1 ILE 110 H 0.14 0.44 -0.16 -0.55 8.25 8.12 1lhsA1 ILE 110 HA 0.08 0.01 0.50 -0.75 4.18 4.02 1lhsA1 ILE 110 HB 0.11 0.10 0.13 -0.04 1.89 2.19 1lhsA1 ILE 110 HG12 0.08 -0.04 -0.06 -0.04 1.49 1.43 1lhsA1 ILE 110 HG13 0.15 0.08 -0.02 -0.04 1.21 1.39 1lhsA1 ILE 110 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1lhsA1 ILE 110 HD13 0.11 -0.03 -0.24 -0.04 0.88 0.68 1lhsA1 ILE 111 H 0.11 0.54 -0.20 -0.55 8.25 8.15 1lhsA1 ILE 111 HA 0.09 0.00 0.40 -0.75 4.18 3.92 1lhsA1 ILE 111 HB 0.10 0.10 0.18 -0.04 1.89 2.22 1lhsA1 ILE 111 HG12 0.10 -0.05 -0.02 -0.04 1.49 1.48 1lhsA1 ILE 111 HG13 0.08 0.04 0.01 -0.04 1.21 1.30 1lhsA1 ILE 111 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.88 1lhsA1 ILE 111 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1lhsA1 VAL 112 H 0.13 0.45 -0.20 -0.55 8.24 8.07 1lhsA1 VAL 112 HA 0.20 -0.02 0.29 -0.75 4.13 3.85 1lhsA1 VAL 112 HB 0.15 0.18 0.15 -0.04 2.12 2.55 1lhsA1 VAL 112 HG13 0.28 -0.02 -0.15 -0.04 0.97 1.04 1lhsA1 VAL 112 HG23 0.20 -0.01 -0.00 -0.04 0.95 1.10 1lhsA1 LYS 113 H 0.12 0.48 -0.25 -0.55 8.42 8.21 1lhsA1 LYS 113 HA 0.12 -0.02 0.36 -0.75 4.32 4.03 1lhsA1 VAL 114 H 0.07 0.82 -0.07 -0.55 8.24 8.52 1lhsA1 VAL 114 HA 0.01 -0.01 0.42 -0.75 4.13 3.80 1lhsA1 VAL 114 HB 0.06 0.12 0.12 -0.04 2.12 2.38 1lhsA1 VAL 114 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 1lhsA1 VAL 114 HG23 0.00 0.00 -0.09 -0.04 0.95 0.82 1lhsA1 ILE 115 H 0.04 0.55 -0.24 -0.55 8.25 8.05 1lhsA1 ILE 115 HA 0.13 0.03 0.36 -0.75 4.18 3.94 1lhsA1 ILE 115 HB -0.48 0.08 0.06 -0.04 1.89 1.50 1lhsA1 ILE 115 HG12 -0.10 -0.04 -0.06 -0.04 1.49 1.25 1lhsA1 ILE 115 HG13 -0.01 0.20 -0.00 -0.04 1.21 1.36 1lhsA1 ILE 115 HG23 -0.50 -0.02 -0.19 -0.04 0.93 0.18 1lhsA1 ILE 115 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 1lhsA1 ALA 116 H 0.16 0.52 -0.14 -0.55 8.40 8.39 1lhsA1 ALA 116 HA 0.42 0.04 0.39 -0.75 4.34 4.43 1lhsA1 ALA 116 HB3 0.32 0.01 0.07 -0.04 1.41 1.76 1lhsA1 GLU 117 H 0.07 0.61 -0.10 -0.55 8.60 8.63 1lhsA1 GLU 117 HA 0.02 -0.04 0.34 -0.75 4.29 3.86 1lhsA1 GLU 117 HB2 0.00 0.18 0.20 -0.04 2.09 2.43 1lhsA1 GLU 117 HB3 -0.05 0.02 -0.06 -0.04 1.99 1.86 1lhsA1 GLU 117 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1lhsA1 GLU 117 HG3 0.00 -0.02 0.01 -0.04 2.34 2.30 1lhsA1 LYS 118 H -0.06 0.48 -0.27 -0.55 8.42 8.01 1lhsA1 LYS 118 HA -0.20 0.04 0.60 -0.75 4.32 4.01 1lhsA1 LYS 118 HB2 -0.15 0.12 0.10 -0.04 1.87 1.90 1lhsA1 LYS 118 HB3 -0.49 -0.07 0.05 -0.04 1.79 1.24 1lhsA1 LYS 118 HG2 -0.23 -0.04 -0.03 -0.04 1.46 1.12 1lhsA1 LYS 118 HG3 -0.21 0.10 0.03 -0.04 1.46 1.34 1lhsA1 LYS 118 HD2 -0.97 -0.04 -0.06 -0.04 1.69 0.59 1lhsA1 LYS 118 HD3 -0.67 -0.00 -0.02 -0.04 1.68 0.95 1lhsA1 LYS 118 HE2 -0.39 -0.06 -0.07 -0.04 2.99 2.43 1lhsA1 LYS 118 HE3 -0.25 0.00 -0.02 -0.04 2.99 2.68 1lhsA1 HIS 119 H 0.01 0.44 -0.29 -0.55 8.41 8.03 1lhsA1 HIS 119 HA 0.03 0.16 0.99 -0.75 4.63 5.06 1lhsA1 HIS 119 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 1lhsA1 HIS 119 HB3 0.04 -0.19 0.16 -0.04 3.20 3.16 1lhsA1 HIS 119 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.88 1lhsA1 HIS 119 HE1 -0.09 -0.06 -0.13 -0.04 7.75 7.43 1lhsA1 PRO 120 HA 0.10 0.17 0.44 -0.51 4.44 4.64 1lhsA1 PRO 120 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.22 1lhsA1 PRO 120 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1lhsA1 PRO 120 HG2 0.02 -0.06 0.05 -0.04 2.03 1.99 1lhsA1 PRO 120 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1lhsA1 PRO 120 HD2 0.01 0.05 0.01 -0.04 3.68 3.71 1lhsA1 PRO 120 HD3 -0.03 0.28 -0.43 -0.04 3.65 3.43 1lhsA1 SER 121 H 0.07 0.13 -0.15 -0.55 8.46 7.97 1lhsA1 SER 121 HA 0.05 0.19 0.65 -0.75 4.49 4.63 1lhsA1 SER 121 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 1lhsA1 SER 121 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 1lhsA1 ASP 122 H 0.14 0.17 -0.31 -0.55 8.40 7.85 1lhsA1 ASP 122 HA 0.09 0.23 1.09 -0.75 4.63 5.28 1lhsA1 ASP 122 HB2 0.13 0.06 0.08 -0.04 2.71 2.94 1lhsA1 ASP 122 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.69 1lhsA1 PHE 123 H 0.27 0.73 0.08 -0.55 8.34 8.87 1lhsA1 PHE 123 HA 0.06 -0.01 0.61 -0.75 4.62 4.52 1lhsA1 PHE 123 HB2 0.12 0.08 0.05 -0.04 3.15 3.35 1lhsA1 PHE 123 HB3 0.08 0.03 0.14 -0.04 3.06 3.27 1lhsA1 PHE 123 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.20 1lhsA1 PHE 123 HE2 0.06 0.06 -0.11 -0.04 7.38 7.35 1lhsA1 PHE 123 HZ 0.06 -0.04 -0.05 -0.04 7.32 7.25 1lhsA1 GLY 124 H 0.04 0.23 0.11 -0.55 8.43 8.26 1lhsA1 GLY 124 HA2 -0.05 0.30 0.72 -0.51 4.01 4.48 1lhsA1 GLY 124 HA3 -0.02 0.03 0.28 -0.51 4.01 3.78 1lhsA1 ALA 125 H -0.07 0.24 0.15 -0.55 8.40 8.17 1lhsA1 ALA 125 HA -0.15 0.12 0.28 -0.75 4.34 3.84 1lhsA1 ALA 125 HB3 -0.07 0.03 0.08 -0.04 1.41 1.40 1lhsA1 ASP 126 H -0.11 0.11 -0.18 -0.55 8.40 7.67 1lhsA1 ASP 126 HA -0.21 0.13 0.55 -0.75 4.63 4.34 1lhsA1 ASP 126 HB2 -0.13 0.01 0.08 -0.04 2.71 2.62 1lhsA1 ASP 126 HB3 -0.45 0.03 -0.01 -0.04 2.70 2.23 1lhsA1 SER 127 H -0.16 0.09 -0.18 -0.55 8.46 7.67 1lhsA1 SER 127 HA -0.12 0.03 0.43 -0.75 4.49 4.08 1lhsA1 SER 127 HB2 0.29 0.06 0.03 -0.04 3.95 4.30 1lhsA1 SER 127 HB3 0.33 0.04 0.12 -0.04 3.93 4.38 1lhsA1 GLN 128 H -0.45 0.86 -0.18 -0.55 8.47 8.16 1lhsA1 GLN 128 HA -0.68 0.04 0.33 -0.75 4.36 3.30 1lhsA1 GLN 128 HB2 -0.33 0.01 -0.05 -0.04 2.15 1.74 1lhsA1 GLN 128 HB3 -0.31 -0.03 -0.04 -0.04 2.02 1.60 1lhsA1 GLN 128 HG2 -2.25 -0.01 -0.13 -0.04 2.40 -0.03 1lhsA1 GLN 128 HG3 -1.10 0.09 -0.32 -0.04 2.39 1.02 1lhsA1 GLN 128 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1lhsA1 GLN 128 HE22 0.02 0.07 -0.06 -0.04 7.69 7.68 1lhsA1 ALA 129 H -0.20 0.53 -0.21 -0.55 8.40 7.97 1lhsA1 ALA 129 HA -0.09 0.02 0.39 -0.75 4.34 3.91 1lhsA1 ALA 129 HB3 -0.13 0.03 0.12 -0.04 1.41 1.39 1lhsA1 ALA 130 H -0.18 0.58 -0.14 -0.55 8.40 8.11 1lhsA1 ALA 130 HA -0.15 -0.01 0.40 -0.75 4.34 3.83 1lhsA1 ALA 130 HB3 -0.13 0.00 0.07 -0.04 1.41 1.32 1lhsA1 MET 131 H 0.02 0.67 -0.18 -0.55 8.47 8.44 1lhsA1 MET 131 HA 0.06 -0.01 0.36 -0.75 4.52 4.18 1lhsA1 MET 131 HB2 0.37 0.05 0.06 -0.04 2.15 2.58 1lhsA1 MET 131 HB3 0.35 0.07 0.12 -0.04 2.03 2.53 1lhsA1 MET 131 HG2 0.29 0.01 -0.05 -0.04 2.63 2.84 1lhsA1 MET 131 HG3 0.18 -0.04 -0.13 -0.04 2.56 2.53 1lhsA1 MET 131 HE3 0.18 0.00 -0.07 -0.04 2.10 2.17 1lhsA1 LYS 132 H 0.01 0.50 -0.26 -0.55 8.42 8.13 1lhsA1 LYS 132 HA 0.06 -0.00 0.21 -0.75 4.32 3.83 1lhsA1 LYS 132 HB2 -0.02 0.15 0.20 -0.04 1.87 2.16 1lhsA1 LYS 132 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1lhsA1 LYS 132 HG2 0.07 -0.06 0.03 -0.04 1.46 1.45 1lhsA1 LYS 132 HG3 0.01 0.32 0.10 -0.04 1.46 1.84 1lhsA1 LYS 132 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1lhsA1 LYS 132 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1lhsA1 LYS 133 H -0.06 0.63 -0.09 -0.55 8.42 8.35 1lhsA1 LYS 133 HA -0.03 -0.01 0.35 -0.75 4.32 3.88 1lhsA1 LYS 133 HB2 -0.13 0.13 0.17 -0.04 1.87 1.99 1lhsA1 LYS 133 HB3 -0.13 -0.06 0.03 -0.04 1.79 1.59 1lhsA1 LYS 133 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.37 1lhsA1 LYS 133 HG3 -0.08 0.05 0.02 -0.04 1.46 1.41 1lhsA1 LYS 133 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.57 1lhsA1 LYS 133 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 1lhsA1 ALA 134 H -0.10 0.53 -0.36 -0.55 8.40 7.92 1lhsA1 ALA 134 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 1lhsA1 ALA 134 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1lhsA1 LEU 135 H 0.05 0.56 0.01 -0.55 8.37 8.45 1lhsA1 LEU 135 HA 0.15 0.05 0.54 -0.75 4.35 4.33 1lhsA1 LEU 135 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 1lhsA1 LEU 135 HB3 0.13 -0.06 0.07 -0.04 1.64 1.74 1lhsA1 LEU 135 HG 0.05 0.17 0.04 -0.04 1.64 1.86 1lhsA1 LEU 135 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 1lhsA1 LEU 135 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1lhsA1 GLU 136 H 0.06 0.60 -0.16 -0.55 8.60 8.55 1lhsA1 GLU 136 HA 0.06 0.01 0.40 -0.75 4.29 4.00 1lhsA1 GLU 136 HB2 0.02 0.19 0.12 -0.04 2.09 2.39 1lhsA1 GLU 136 HB3 0.02 0.06 -0.02 -0.04 1.99 2.00 1lhsA1 GLU 136 HG2 0.02 -0.06 0.06 -0.04 2.34 2.31 1lhsA1 GLU 136 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1lhsA1 LEU 137 H 0.09 0.47 -0.18 -0.55 8.37 8.20 1lhsA1 LEU 137 HA 0.07 0.01 0.48 -0.75 4.35 4.16 1lhsA1 LEU 137 HB2 0.09 -0.02 0.12 -0.04 1.64 1.79 1lhsA1 LEU 137 HB3 0.17 0.14 0.20 -0.04 1.64 2.10 1lhsA1 LEU 137 HG 0.32 -0.05 -0.21 -0.04 1.64 1.66 1lhsA1 LEU 137 HD13 0.09 -0.01 0.08 -0.04 0.93 1.04 1lhsA1 LEU 137 HD23 0.33 0.01 0.02 -0.04 0.89 1.21 1lhsA1 PHE 138 H 0.26 0.30 -0.40 -0.55 8.34 7.94 1lhsA1 PHE 138 HA -0.02 0.03 0.36 -0.75 4.62 4.24 1lhsA1 PHE 138 HB2 -0.02 0.03 0.07 -0.04 3.15 3.18 1lhsA1 PHE 138 HB3 0.01 0.07 0.22 -0.04 3.06 3.32 1lhsA1 PHE 138 HD2 -0.11 0.06 -0.02 -0.04 7.28 7.17 1lhsA1 PHE 138 HE2 -0.07 -0.00 -0.07 -0.04 7.38 7.20 1lhsA1 PHE 138 HZ -0.09 -0.00 -0.08 -0.04 7.32 7.11 1lhsA1 ARG 139 H 0.07 0.61 -0.13 -0.55 8.46 8.46 1lhsA1 ARG 139 HA -0.48 -0.00 0.37 -0.75 4.34 3.47 1lhsA1 ARG 139 HB2 0.02 0.20 0.23 -0.04 1.90 2.30 1lhsA1 ARG 139 HB3 -0.07 0.00 -0.03 -0.04 1.80 1.66 1lhsA1 ARG 139 HG2 -0.09 -0.06 -0.00 -0.04 1.67 1.48 1lhsA1 ARG 139 HG3 0.03 0.03 -0.09 -0.04 1.67 1.59 1lhsA1 ARG 139 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1lhsA1 ARG 139 HD3 0.03 -0.09 -0.12 -0.04 3.22 2.99 1lhsA1 ASN 140 H -0.07 0.50 -0.27 -0.55 8.53 8.14 1lhsA1 ASN 140 HA -0.10 0.01 0.41 -0.75 4.76 4.32 1lhsA1 ASN 140 HB2 -0.01 0.11 0.17 -0.04 2.88 3.11 1lhsA1 ASN 140 HB3 -0.03 -0.03 -0.07 -0.04 2.79 2.62 1lhsA1 ASN 140 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1lhsA1 ASN 140 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 1lhsA1 ASP 141 H -0.04 0.61 -0.03 -0.55 8.40 8.39 1lhsA1 ASP 141 HA -0.02 0.00 0.53 -0.75 4.63 4.39 1lhsA1 ASP 141 HB2 0.03 0.15 0.16 -0.04 2.71 3.01 1lhsA1 ASP 141 HB3 0.06 -0.09 0.02 -0.04 2.70 2.65 1lhsA1 MET 142 H -0.37 0.63 -0.31 -0.55 8.47 7.88 1lhsA1 MET 142 HA -0.25 -0.03 0.38 -0.75 4.52 3.86 1lhsA1 MET 142 HB2 -0.66 0.13 0.19 -0.04 2.15 1.78 1lhsA1 MET 142 HB3 -0.67 -0.04 -0.03 -0.04 2.03 1.24 1lhsA1 MET 142 HG2 -0.81 0.05 -0.01 -0.04 2.63 1.82 1lhsA1 MET 142 HG3 -1.33 -0.04 -0.08 -0.04 2.56 1.08 1lhsA1 MET 142 HE3 -0.03 0.03 -0.16 -0.04 2.10 1.89 1lhsA1 ALA 143 H -0.34 0.63 -0.02 -0.55 8.40 8.12 1lhsA1 ALA 143 HA -0.38 -0.01 0.39 -0.75 4.34 3.58 1lhsA1 ALA 143 HB3 -0.17 0.00 0.17 -0.04 1.41 1.37 1lhsA1 SER 144 H -0.11 0.51 -0.32 -0.55 8.46 7.98 1lhsA1 SER 144 HA -0.04 0.04 0.52 -0.75 4.49 4.26 1lhsA1 SER 144 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1lhsA1 SER 144 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.87 1lhsA1 LYS 145 H -0.04 0.58 -0.07 -0.55 8.42 8.33 1lhsA1 LYS 145 HA -0.07 -0.01 0.39 -0.75 4.32 3.88 1lhsA1 LYS 145 HB2 0.06 0.13 0.14 -0.04 1.87 2.15 1lhsA1 LYS 145 HB3 0.24 -0.05 -0.12 -0.04 1.79 1.82 1lhsA1 TYR 146 H 0.19 0.58 -0.33 -0.55 8.29 8.18 1lhsA1 TYR 146 HA 0.40 -0.02 0.29 -0.75 4.56 4.47 1lhsA1 TYR 146 HB2 0.06 0.24 0.11 -0.04 3.06 3.42 1lhsA1 TYR 146 HB3 0.14 0.12 -0.17 -0.04 2.98 3.03 1lhsA1 TYR 146 HD2 0.14 -0.03 -0.18 -0.04 7.15 7.04 1lhsA1 TYR 146 HE2 0.23 -0.02 -0.07 -0.04 6.85 6.95 1lhsA1 LYS 147 H 0.09 0.43 -0.26 -0.55 8.42 8.12 1lhsA1 LYS 147 HA 0.04 0.09 0.42 -0.75 4.32 4.12 1lhsA1 GLU 148 H -0.20 0.41 -0.34 -0.55 8.60 7.93 1lhsA1 GLU 148 HA -0.15 0.05 0.49 -0.75 4.29 3.92 1lhsA1 GLU 148 HB2 -0.81 0.14 0.05 -0.04 2.09 1.43 1lhsA1 GLU 148 HB3 -0.33 -0.08 0.18 -0.04 1.99 1.72 1lhsA1 GLU 148 HG2 -0.14 -0.04 0.01 -0.04 2.34 2.13 1lhsA1 GLU 148 HG3 -0.19 0.13 0.09 -0.04 2.34 2.33 1lhsA1 PHE 149 H 0.01 0.40 -0.69 -0.55 8.34 7.51 1lhsA1 PHE 149 HA 0.02 0.16 0.89 -0.75 4.62 4.94 1lhsA1 PHE 149 HB2 0.04 0.07 0.02 -0.04 3.15 3.24 1lhsA1 PHE 149 HB3 -0.01 -0.04 0.13 -0.04 3.06 3.09 1lhsA1 PHE 149 HD2 0.06 0.01 -0.08 -0.04 7.28 7.23 1lhsA1 PHE 149 HE2 0.07 -0.09 -0.19 -0.04 7.38 7.12 1lhsA1 PHE 149 HZ 0.05 -0.06 -0.05 -0.04 7.32 7.22 1lhsA1 GLY 150 H 0.07 0.38 -0.08 -0.55 8.43 8.25 1lhsA1 GLY 150 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1lhsA1 GLY 150 HA3 0.08 0.05 0.42 -0.51 4.01 4.04 1lhsA1 PHE 151 H 0.23 0.36 -0.20 -0.55 8.34 8.18 1lhsA1 PHE 151 HA -0.03 0.10 0.78 -0.75 4.62 4.72 1lhsA1 PHE 151 HB2 -0.09 0.13 -0.15 -0.04 3.15 3.00 1lhsA1 PHE 151 HB3 -0.10 0.01 -0.04 -0.04 3.06 2.88 1lhsA1 PHE 151 HD2 -0.61 0.01 -0.08 -0.04 7.28 6.56 1lhsA1 PHE 151 HE2 -0.27 0.09 -0.17 -0.04 7.38 7.00 1lhsA1 PHE 151 HZ -0.11 -0.06 -0.57 -0.04 7.32 6.55 1lhsA1 GLN 152 H -0.50 0.11 0.08 -0.55 8.47 7.61 1lhsA1 GLY 153 H -0.88 0.14 -0.02 -0.55 8.43 7.12 1lhsA1 GLY 153 HA2 -0.21 0.10 0.14 -0.51 4.01 3.53 1lhsA1 GLY 153 HA3 -0.11 0.30 0.71 -0.51 4.01 4.39