============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 -3.041 13.721 9.828 -99.200 -91.000 HIS 15 0.900 -9.587 12.623 16.872 -99.200 -91.000 TYR 20 0.840 -11.347 21.806 24.586 -99.200 -91.000 TYR 23 0.840 -7.672 29.589 21.945 -99.200 -91.000 TRP 28 1.040 -7.656 24.102 17.977 -99.200 -91.000 TRP6 28 1.020 -6.387 23.641 19.930 -99.200 -91.000 PHE 34 1.000 2.969 28.756 10.144 -99.200 -91.000 PHE 38 1.000 -0.426 21.119 7.953 -99.200 -91.000 TYR 53 0.840 8.939 13.456 22.558 -99.200 -91.000 TRP 62 1.040 5.927 22.047 31.961 -99.200 -91.000 TRP6 62 1.020 5.915 22.354 34.291 -99.200 -91.000 TRP 63 1.040 2.086 19.847 28.906 -99.200 -91.000 TRP6 63 1.020 0.216 20.410 30.259 -99.200 -91.000 TRP 108 1.040 0.895 24.175 21.187 -99.200 -91.000 TRP6 108 1.020 -1.099 23.977 22.472 -99.200 -91.000 TRP 111 1.040 -2.582 30.307 18.049 -99.200 -91.000 TRP6 111 1.020 -3.071 31.883 19.747 -99.200 -91.000 TRP 123 1.040 -3.635 28.800 8.762 -99.200 -91.000 TRP6 123 1.020 -1.791 27.843 7.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2lyoA1 LYS 1 HA -0.05 -0.05 0.21 -0.75 4.32 3.68 2lyoA1 LYS 1 HB2 -0.11 -0.03 0.06 -0.04 1.87 1.75 2lyoA1 LYS 1 HB3 -0.12 -0.02 0.05 -0.04 1.79 1.66 2lyoA1 LYS 1 HG2 -0.44 0.04 -0.56 -0.04 1.46 0.45 2lyoA1 LYS 1 HG3 -0.24 0.00 -0.03 -0.04 1.46 1.14 2lyoA1 LYS 1 HD2 -0.33 -0.02 -0.01 -0.04 1.69 1.29 2lyoA1 LYS 1 HD3 -0.94 0.03 -0.04 -0.04 1.68 0.68 2lyoA1 LYS 1 HE2 -1.15 -0.06 -0.11 -0.04 2.99 1.64 2lyoA1 LYS 1 HE3 -0.39 0.03 -0.03 -0.04 2.99 2.56 2lyoA1 VAL 2 H -0.04 0.13 0.10 -0.55 8.24 7.88 2lyoA1 VAL 2 HA 0.14 0.31 0.96 -0.75 4.13 4.78 2lyoA1 VAL 2 HB 0.04 -0.07 0.16 -0.04 2.12 2.21 2lyoA1 VAL 2 HG13 0.14 0.05 -0.05 -0.04 0.97 1.06 2lyoA1 VAL 2 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.91 2lyoA1 PHE 3 H 0.37 0.66 0.25 -0.55 8.34 9.06 2lyoA1 PHE 3 HA -0.03 0.07 0.70 -0.75 4.62 4.60 2lyoA1 PHE 3 HB2 -0.11 0.05 0.09 -0.04 3.15 3.15 2lyoA1 PHE 3 HB3 -0.22 0.01 0.04 -0.04 3.06 2.85 2lyoA1 PHE 3 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.14 2lyoA1 PHE 3 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.32 2lyoA1 PHE 3 HZ -0.03 0.05 0.06 -0.04 7.32 7.36 2lyoA1 GLY 4 H 0.09 0.06 0.20 -0.55 8.43 8.23 2lyoA1 GLY 4 HA2 0.02 0.27 0.77 -0.51 4.01 4.56 2lyoA1 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2lyoA1 ARG 5 H -0.04 0.23 0.14 -0.55 8.46 8.24 2lyoA1 ARG 5 HA -0.56 0.11 0.35 -0.75 4.34 3.49 2lyoA1 ARG 5 HB2 0.17 0.06 0.15 -0.04 1.90 2.25 2lyoA1 ARG 5 HB3 0.05 -0.09 0.17 -0.04 1.80 1.88 2lyoA1 ARG 5 HG2 0.13 0.06 -0.12 -0.04 1.67 1.70 2lyoA1 ARG 5 HG3 0.31 -0.05 0.05 -0.04 1.67 1.95 2lyoA1 ARG 5 HD2 0.25 0.12 0.05 -0.04 3.22 3.61 2lyoA1 ARG 5 HD3 0.32 -0.04 0.03 -0.04 3.22 3.49 2lyoA1 CYS 6 H -0.01 0.14 -0.03 -0.55 8.50 8.05 2lyoA1 CYS 6 HA -0.00 0.10 0.39 -0.75 4.58 4.32 2lyoA1 CYS 6 HB2 0.01 -0.00 0.04 -0.04 2.97 2.98 2lyoA1 CYS 6 HB3 0.01 0.03 0.01 -0.04 2.97 2.97 2lyoA1 GLU 7 H -0.01 0.01 -0.39 -0.55 8.60 7.66 2lyoA1 GLU 7 HA 0.05 0.10 0.40 -0.75 4.29 4.09 2lyoA1 GLU 7 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 2lyoA1 GLU 7 HB3 0.11 -0.09 0.20 -0.04 1.99 2.17 2lyoA1 GLU 7 HG2 0.48 0.04 -0.14 -0.04 2.34 2.67 2lyoA1 GLU 7 HG3 0.11 0.03 0.06 -0.04 2.34 2.50 2lyoA1 LEU 8 H -0.11 0.66 -0.11 -0.55 8.37 8.26 2lyoA1 LEU 8 HA -0.44 0.05 0.45 -0.75 4.35 3.66 2lyoA1 LEU 8 HB2 -0.51 0.00 0.05 -0.04 1.64 1.15 2lyoA1 LEU 8 HB3 -0.44 0.13 0.09 -0.04 1.64 1.38 2lyoA1 LEU 8 HG -0.31 -0.07 -0.21 -0.04 1.64 1.01 2lyoA1 LEU 8 HD13 -0.87 -0.00 -0.01 -0.04 0.93 0.00 2lyoA1 LEU 8 HD23 -0.20 0.01 -0.07 -0.04 0.89 0.59 2lyoA1 ALA 9 H -0.10 0.56 -0.09 -0.55 8.40 8.21 2lyoA1 ALA 9 HA -0.05 -0.02 0.38 -0.75 4.34 3.89 2lyoA1 ALA 9 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2lyoA1 ALA 10 H -0.02 0.59 -0.16 -0.55 8.40 8.27 2lyoA1 ALA 10 HA -0.01 -0.03 0.47 -0.75 4.34 4.02 2lyoA1 ALA 10 HB3 0.01 0.06 0.14 -0.04 1.41 1.57 2lyoA1 ALA 11 H -0.03 0.41 -0.22 -0.55 8.40 8.01 2lyoA1 ALA 11 HA 0.05 0.04 0.39 -0.75 4.34 4.07 2lyoA1 ALA 11 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2lyoA1 MET 12 H -0.11 0.59 -0.15 -0.55 8.47 8.26 2lyoA1 MET 12 HA -0.15 0.06 0.42 -0.75 4.52 4.10 2lyoA1 MET 12 HB2 -0.11 0.07 0.09 -0.04 2.15 2.15 2lyoA1 MET 12 HB3 -0.26 -0.10 -0.02 -0.04 2.03 1.61 2lyoA1 MET 12 HG2 -0.27 -0.03 -0.06 -0.04 2.63 2.23 2lyoA1 MET 12 HG3 -0.23 0.19 -0.00 -0.04 2.56 2.47 2lyoA1 MET 12 HE3 -0.13 0.04 -0.15 -0.04 2.10 1.81 2lyoA1 LYS 13 H -0.04 0.64 -0.13 -0.55 8.42 8.34 2lyoA1 LYS 13 HA -0.04 -0.20 0.46 -0.75 4.32 3.78 2lyoA1 LYS 13 HB2 -0.01 0.05 0.18 -0.04 1.87 2.04 2lyoA1 LYS 13 HB3 -0.02 0.16 0.22 -0.04 1.79 2.11 2lyoA1 LYS 13 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.42 2lyoA1 LYS 13 HG3 0.00 -0.11 0.10 -0.04 1.46 1.40 2lyoA1 LYS 13 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2lyoA1 LYS 13 HD3 -0.00 0.08 0.02 -0.04 1.68 1.73 2lyoA1 LYS 13 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 2lyoA1 LYS 13 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 2lyoA1 ARG 14 H -0.03 0.59 -0.12 -0.55 8.46 8.35 2lyoA1 ARG 14 HA -0.07 0.02 0.29 -0.75 4.34 3.82 2lyoA1 ARG 14 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.89 2lyoA1 ARG 14 HB3 -0.06 0.12 0.14 -0.04 1.80 1.97 2lyoA1 ARG 14 HG2 -0.29 0.02 -0.21 -0.04 1.67 1.15 2lyoA1 ARG 14 HG3 -0.12 -0.04 0.06 -0.04 1.67 1.53 2lyoA1 ARG 14 HD2 -0.08 -0.03 -0.00 -0.04 3.22 3.07 2lyoA1 ARG 14 HD3 -0.07 0.02 -0.00 -0.04 3.22 3.12 2lyoA1 HIS 15 H 0.01 0.22 -0.59 -0.55 8.41 7.52 2lyoA1 HIS 15 HA -0.10 0.12 0.77 -0.75 4.63 4.67 2lyoA1 HIS 15 HB2 -0.18 0.04 0.10 -0.04 3.26 3.19 2lyoA1 HIS 15 HB3 -0.19 -0.06 0.09 -0.04 3.20 3.00 2lyoA1 HIS 15 HD2 -0.09 0.02 0.03 -0.04 6.97 6.89 2lyoA1 HIS 15 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.59 2lyoA1 GLY 16 H -0.06 0.55 -0.28 -0.55 8.43 8.08 2lyoA1 GLY 16 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 2lyoA1 GLY 16 HA3 -0.06 0.07 0.44 -0.51 4.01 3.94 2lyoA1 LEU 17 H -0.18 0.46 0.08 -0.55 8.37 8.18 2lyoA1 LEU 17 HA -0.40 0.21 0.75 -0.75 4.35 4.15 2lyoA1 LEU 17 HB2 -0.46 0.00 -0.06 -0.04 1.64 1.08 2lyoA1 LEU 17 HB3 -1.33 -0.09 -0.06 -0.04 1.64 0.12 2lyoA1 LEU 17 HG -0.55 0.09 -0.19 -0.04 1.64 0.95 2lyoA1 LEU 17 HD13 -0.96 -0.03 -0.05 -0.04 0.93 -0.15 2lyoA1 LEU 17 HD23 -1.23 0.04 -0.07 -0.04 0.89 -0.40 2lyoA1 ASP 18 H -0.05 0.12 -0.01 -0.55 8.40 7.91 2lyoA1 ASP 18 HA 0.16 -0.12 0.41 -0.75 4.63 4.33 2lyoA1 ASP 18 HB2 0.04 -0.02 0.14 -0.04 2.71 2.82 2lyoA1 ASP 18 HB3 0.03 0.11 0.14 -0.04 2.70 2.94 2lyoA1 ASN 19 H 0.26 0.23 0.22 -0.55 8.53 8.69 2lyoA1 ASN 19 HA 0.18 -0.05 -0.35 -0.75 4.76 3.79 2lyoA1 ASN 19 HB2 0.07 0.13 -0.35 -0.04 2.88 2.70 2lyoA1 ASN 19 HB3 0.05 -0.01 0.09 -0.04 2.79 2.88 2lyoA1 ASN 19 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 2lyoA1 ASN 19 HD22 0.08 -0.03 -0.19 -0.04 7.74 7.55 2lyoA1 TYR 20 H 0.34 0.64 -0.38 -0.55 8.29 8.34 2lyoA1 TYR 20 HA 0.06 0.05 0.37 -0.75 4.56 4.28 2lyoA1 TYR 20 HB2 -0.08 0.23 0.14 -0.04 3.06 3.32 2lyoA1 TYR 20 HB3 0.06 -0.04 0.17 -0.04 2.98 3.13 2lyoA1 TYR 20 HD2 0.08 0.01 -0.04 -0.04 7.15 7.15 2lyoA1 TYR 20 HE2 0.03 0.04 0.01 -0.04 6.85 6.88 2lyoA1 ARG 21 H -0.35 0.19 0.23 -0.55 8.46 7.98 2lyoA1 ARG 21 HA -0.17 0.04 0.32 -0.75 4.34 3.78 2lyoA1 ARG 21 HB2 0.24 0.14 -0.34 -0.04 1.90 1.90 2lyoA1 ARG 21 HB3 0.12 -0.01 0.16 -0.04 1.80 2.03 2lyoA1 ARG 21 HG2 -0.81 -0.03 -0.09 -0.04 1.67 0.71 2lyoA1 ARG 21 HG3 0.05 0.02 -0.21 -0.04 1.67 1.49 2lyoA1 ARG 21 HD2 -0.02 0.01 0.04 -0.04 3.22 3.20 2lyoA1 ARG 21 HD3 -0.16 -0.01 0.06 -0.04 3.22 3.07 2lyoA1 GLY 22 H 0.00 0.58 -0.42 -0.55 8.43 8.05 2lyoA1 GLY 22 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.70 2lyoA1 GLY 22 HA3 -0.17 0.15 0.64 -0.51 4.01 4.12 2lyoA1 TYR 23 H 0.24 0.51 -0.52 -0.55 8.29 7.98 2lyoA1 TYR 23 HA -0.04 0.08 0.81 -0.75 4.56 4.67 2lyoA1 TYR 23 HB2 0.03 0.17 0.11 -0.04 3.06 3.33 2lyoA1 TYR 23 HB3 -0.52 -0.08 -0.01 -0.04 2.98 2.33 2lyoA1 TYR 23 HD2 -0.23 0.08 -0.04 -0.04 7.15 6.92 2lyoA1 TYR 23 HE2 -0.36 0.05 0.01 -0.04 6.85 6.51 2lyoA1 SER 24 H 0.09 0.20 0.14 -0.55 8.46 8.35 2lyoA1 SER 24 HA 0.16 0.04 0.39 -0.75 4.49 4.33 2lyoA1 SER 24 HB2 0.11 -0.05 0.09 -0.04 3.95 4.06 2lyoA1 SER 24 HB3 0.08 0.16 0.11 -0.04 3.93 4.25 2lyoA1 LEU 25 H 0.16 0.18 0.17 -0.55 8.37 8.34 2lyoA1 LEU 25 HA 0.36 0.14 0.21 -0.75 4.35 4.30 2lyoA1 LEU 25 HB2 0.11 0.01 0.15 -0.04 1.64 1.88 2lyoA1 LEU 25 HB3 0.12 0.01 0.05 -0.04 1.64 1.78 2lyoA1 LEU 25 HG 0.09 -0.02 -0.10 -0.04 1.64 1.57 2lyoA1 LEU 25 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2lyoA1 LEU 25 HD23 0.04 0.04 -0.03 -0.04 0.89 0.91 2lyoA1 GLY 26 H 0.16 0.07 -0.28 -0.55 8.43 7.83 2lyoA1 GLY 26 HA2 0.23 0.08 0.27 -0.51 4.01 4.07 2lyoA1 GLY 26 HA3 0.23 0.07 0.01 -0.51 4.01 3.80 2lyoA1 ASN 27 H 0.08 0.38 -0.36 -0.55 8.53 8.10 2lyoA1 ASN 27 HA 0.15 0.07 0.42 -0.75 4.76 4.64 2lyoA1 ASN 27 HB2 -0.42 0.18 0.02 -0.04 2.88 2.61 2lyoA1 ASN 27 HB3 -0.51 0.01 -0.05 -0.04 2.79 2.21 2lyoA1 ASN 27 HD21 0.16 -0.01 0.06 -0.04 7.03 7.20 2lyoA1 ASN 27 HD22 0.09 0.24 0.01 -0.04 7.74 8.05 2lyoA1 TRP 28 H -0.10 0.27 -0.19 -0.55 7.97 7.41 2lyoA1 TRP 28 HA -0.35 0.04 0.31 -0.75 4.62 3.86 2lyoA1 TRP 28 HB2 -0.14 0.10 0.04 -0.04 3.23 3.19 2lyoA1 TRP 28 HB3 -0.23 -0.01 -0.06 -0.04 3.23 2.89 2lyoA1 TRP 28 HD1 -0.05 -0.11 -0.26 -0.04 7.22 6.76 2lyoA1 TRP 28 HE1 0.03 0.27 0.08 -0.04 10.20 10.54 2lyoA1 TRP 28 HE3 -0.55 -0.04 -0.04 -0.04 7.59 6.91 2lyoA1 TRP 28 HZ2 -0.01 0.13 -0.02 -0.04 7.44 7.50 2lyoA1 TRP 28 HZ3 -0.79 -0.00 -0.08 -0.04 7.13 6.22 2lyoA1 TRP 28 HH2 -0.19 0.03 -0.10 -0.04 7.19 6.89 2lyoA1 VAL 29 H 0.06 0.40 -0.19 -0.55 8.24 7.97 2lyoA1 VAL 29 HA -0.02 0.05 0.42 -0.75 4.13 3.82 2lyoA1 VAL 29 HB 0.09 0.03 -0.00 -0.04 2.12 2.19 2lyoA1 VAL 29 HG13 0.11 0.03 -0.07 -0.04 0.97 0.99 2lyoA1 VAL 29 HG23 0.03 0.02 -0.09 -0.04 0.95 0.88 2lyoA1 CYS 30 H -0.34 0.48 -0.25 -0.55 8.50 7.85 2lyoA1 CYS 30 HA -2.03 0.03 0.39 -0.75 4.58 2.22 2lyoA1 CYS 30 HB2 -0.99 0.02 0.15 -0.04 2.97 2.12 2lyoA1 CYS 30 HB3 -0.22 0.07 0.18 -0.04 2.97 2.96 2lyoA1 ALA 31 H -0.21 0.64 -0.12 -0.55 8.40 8.15 2lyoA1 ALA 31 HA -0.04 -0.02 0.25 -0.75 4.34 3.77 2lyoA1 ALA 31 HB3 -0.35 0.02 0.03 -0.04 1.41 1.07 2lyoA1 ALA 32 H -0.17 0.52 -0.18 -0.55 8.40 8.02 2lyoA1 ALA 32 HA -0.07 0.20 0.41 -0.75 4.34 4.13 2lyoA1 ALA 32 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2lyoA1 LYS 33 H -0.41 0.55 -0.28 -0.55 8.42 7.73 2lyoA1 LYS 33 HA -1.18 -0.09 0.39 -0.75 4.32 2.69 2lyoA1 LYS 33 HB2 -0.99 0.00 0.11 -0.04 1.87 0.96 2lyoA1 LYS 33 HB3 -1.44 0.26 0.20 -0.04 1.79 0.77 2lyoA1 LYS 33 HG2 -0.83 -0.02 -0.02 -0.04 1.46 0.54 2lyoA1 LYS 33 HG3 -1.37 0.03 -0.25 -0.04 1.46 -0.16 2lyoA1 LYS 33 HD2 -1.00 -0.07 0.05 -0.04 1.69 0.63 2lyoA1 LYS 33 HD3 -0.68 -0.03 -0.02 -0.04 1.68 0.91 2lyoA1 LYS 33 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2lyoA1 LYS 33 HE3 -0.17 0.02 -0.05 -0.04 2.99 2.74 2lyoA1 PHE 34 H -0.45 0.49 -0.11 -0.55 8.34 7.71 2lyoA1 PHE 34 HA -0.11 0.13 0.58 -0.75 4.62 4.46 2lyoA1 PHE 34 HB2 -0.10 -0.00 -0.01 -0.04 3.15 2.99 2lyoA1 PHE 34 HB3 -0.05 -0.03 0.07 -0.04 3.06 3.01 2lyoA1 PHE 34 HD2 -0.10 0.01 -0.13 -0.04 7.28 7.02 2lyoA1 PHE 34 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.41 2lyoA1 PHE 34 HZ 0.42 -0.03 -0.03 -0.04 7.32 7.64 2lyoA1 GLU 35 H -0.05 0.37 -0.29 -0.55 8.60 8.08 2lyoA1 GLU 35 HA 0.09 0.07 0.73 -0.75 4.29 4.43 2lyoA1 GLU 35 HB2 0.03 0.11 0.08 -0.04 2.09 2.26 2lyoA1 GLU 35 HB3 0.13 -0.04 -0.18 -0.04 1.99 1.87 2lyoA1 GLU 35 HG2 0.10 0.01 -0.09 -0.04 2.34 2.32 2lyoA1 GLU 35 HG3 0.14 -0.05 -0.16 -0.04 2.34 2.23 2lyoA1 SER 36 H -0.05 0.48 0.15 -0.55 8.46 8.49 2lyoA1 SER 36 HA 0.02 0.23 0.96 -0.75 4.49 4.94 2lyoA1 SER 36 HB2 0.05 0.07 0.01 -0.04 3.95 4.05 2lyoA1 SER 36 HB3 0.05 0.15 -0.15 -0.04 3.93 3.95 2lyoA1 ASN 37 H -0.17 0.36 0.18 -0.55 8.53 8.35 2lyoA1 ASN 37 HA -0.37 0.15 0.46 -0.75 4.76 4.24 2lyoA1 ASN 37 HB2 -0.04 -0.00 -0.38 -0.04 2.88 2.41 2lyoA1 ASN 37 HB3 -0.02 0.10 0.15 -0.04 2.79 2.98 2lyoA1 ASN 37 HD21 -0.02 -0.05 0.05 -0.04 7.03 6.98 2lyoA1 ASN 37 HD22 -0.01 -0.01 0.24 -0.04 7.74 7.92 2lyoA1 PHE 38 H -0.07 0.21 -0.22 -0.55 8.34 7.71 2lyoA1 PHE 38 HA -0.00 -0.03 0.15 -0.75 4.62 3.98 2lyoA1 PHE 38 HB2 0.06 0.31 -0.00 -0.04 3.15 3.48 2lyoA1 PHE 38 HB3 0.14 -0.17 0.14 -0.04 3.06 3.14 2lyoA1 PHE 38 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.15 2lyoA1 PHE 38 HE2 -0.06 0.04 -0.02 -0.04 7.38 7.31 2lyoA1 PHE 38 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 2lyoA1 ASN 39 H 0.11 0.37 -0.58 -0.55 8.53 7.88 2lyoA1 ASN 39 HA 0.15 0.22 0.85 -0.75 4.76 5.22 2lyoA1 ASN 39 HB2 0.08 0.07 -0.01 -0.04 2.88 2.98 2lyoA1 ASN 39 HB3 0.06 0.18 0.14 -0.04 2.79 3.13 2lyoA1 ASN 39 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.90 2lyoA1 ASN 39 HD22 0.04 0.08 -0.04 -0.04 7.74 7.77 2lyoA1 THR 40 H 0.15 0.86 0.28 -0.55 8.28 9.02 2lyoA1 THR 40 HA 0.12 -0.13 0.41 -0.75 4.39 4.03 2lyoA1 THR 40 HB 0.11 0.08 -0.17 -0.04 4.32 4.29 2lyoA1 THR 40 HG23 0.29 0.01 0.03 -0.04 1.22 1.51 2lyoA1 GLN 41 H 0.07 0.08 -0.29 -0.55 8.47 7.78 2lyoA1 GLN 41 HA 0.08 0.16 0.64 -0.75 4.36 4.49 2lyoA1 GLN 41 HB2 0.05 -0.03 -0.05 -0.04 2.15 2.08 2lyoA1 GLN 41 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 2lyoA1 GLN 41 HG2 0.05 0.14 -0.02 -0.04 2.40 2.53 2lyoA1 GLN 41 HG3 0.05 0.07 -0.02 -0.04 2.39 2.44 2lyoA1 GLN 41 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.91 2lyoA1 GLN 41 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 2lyoA1 ALA 42 H 0.07 0.29 -0.43 -0.55 8.40 7.78 2lyoA1 ALA 42 HA 0.03 0.00 0.42 -0.75 4.34 4.03 2lyoA1 ALA 42 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 2lyoA1 THR 43 H -0.01 0.24 0.27 -0.55 8.28 8.23 2lyoA1 THR 43 HA -0.17 0.36 0.95 -0.75 4.39 4.79 2lyoA1 THR 43 HB -0.26 -0.07 0.01 -0.04 4.32 3.95 2lyoA1 THR 43 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 2lyoA1 ASN 44 H -0.18 0.48 0.24 -0.55 8.53 8.52 2lyoA1 ASN 44 HA -0.05 0.11 0.67 -0.75 4.76 4.74 2lyoA1 ASN 44 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.83 2lyoA1 ASN 44 HB3 -0.01 0.02 0.01 -0.04 2.79 2.76 2lyoA1 ASN 44 HD21 0.01 0.04 -0.12 -0.04 7.03 6.92 2lyoA1 ASN 44 HD22 0.01 -0.02 -0.25 -0.04 7.74 7.44 2lyoA1 ARG 45 H -0.04 0.19 0.12 -0.55 8.46 8.18 2lyoA1 ARG 45 HA -0.05 0.09 1.00 -0.75 4.34 4.62 2lyoA1 ARG 45 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.83 2lyoA1 ARG 45 HB3 -0.02 -0.00 0.08 -0.04 1.80 1.82 2lyoA1 ARG 45 HG2 -0.01 0.10 -0.11 -0.04 1.67 1.61 2lyoA1 ARG 45 HG3 -0.02 0.10 -0.05 -0.04 1.67 1.66 2lyoA1 ARG 45 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2lyoA1 ARG 45 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2lyoA1 ASN 46 H -0.01 0.74 0.30 -0.55 8.53 9.01 2lyoA1 ASN 46 HA 0.00 0.19 0.74 -0.75 4.76 4.93 2lyoA1 ASN 46 HB2 0.01 -0.08 0.03 -0.04 2.88 2.80 2lyoA1 ASN 46 HB3 0.02 -0.09 0.12 -0.04 2.79 2.80 2lyoA1 ASN 46 HD21 0.02 0.05 -0.14 -0.04 7.03 6.93 2lyoA1 ASN 46 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 2lyoA1 THR 47 H 0.01 0.16 0.17 -0.55 8.28 8.08 2lyoA1 THR 47 HA 0.00 0.16 0.44 -0.75 4.39 4.23 2lyoA1 THR 47 HB 0.00 0.05 0.04 -0.04 4.32 4.37 2lyoA1 THR 47 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 2lyoA1 ASP 48 H 0.01 0.02 -0.11 -0.55 8.40 7.76 2lyoA1 ASP 48 HA -0.01 0.18 0.59 -0.75 4.63 4.64 2lyoA1 ASP 48 HB2 -0.02 0.08 0.14 -0.04 2.71 2.86 2lyoA1 ASP 48 HB3 0.00 0.02 0.09 -0.04 2.70 2.77 2lyoA1 GLY 49 H -0.01 0.35 -0.70 -0.55 8.43 7.53 2lyoA1 GLY 49 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 2lyoA1 GLY 49 HA3 -0.02 0.17 0.62 -0.51 4.01 4.28 2lyoA1 SER 50 H -0.02 -0.03 -0.34 -0.55 8.46 7.53 2lyoA1 SER 50 HA 0.00 0.13 0.61 -0.75 4.49 4.48 2lyoA1 SER 50 HB2 0.00 -0.22 0.13 -0.04 3.95 3.82 2lyoA1 SER 50 HB3 -0.06 0.12 0.02 -0.04 3.93 3.98 2lyoA1 THR 51 H 0.09 0.09 0.24 -0.55 8.28 8.15 2lyoA1 THR 51 HA -0.06 0.24 1.07 -0.75 4.39 4.88 2lyoA1 THR 51 HB -0.01 -0.09 -0.02 -0.04 4.32 4.16 2lyoA1 THR 51 HG23 -0.45 0.03 -0.26 -0.04 1.22 0.50 2lyoA1 ASP 52 H -0.14 0.88 0.35 -0.55 8.40 8.94 2lyoA1 ASP 52 HA 0.08 0.18 0.68 -0.75 4.63 4.82 2lyoA1 ASP 52 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.74 2lyoA1 ASP 52 HB3 0.06 0.08 -0.19 -0.04 2.70 2.60 2lyoA1 TYR 53 H 0.25 0.63 0.10 -0.55 8.29 8.72 2lyoA1 TYR 53 HA 0.06 0.33 1.12 -0.75 4.56 5.31 2lyoA1 TYR 53 HB2 0.07 -0.05 0.04 -0.04 3.06 3.07 2lyoA1 TYR 53 HB3 0.05 0.09 -0.15 -0.04 2.98 2.93 2lyoA1 TYR 53 HD2 0.05 0.13 -0.13 -0.04 7.15 7.16 2lyoA1 TYR 53 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 2lyoA1 GLY 54 H 0.13 0.61 0.15 -0.55 8.43 8.78 2lyoA1 GLY 54 HA2 0.11 0.42 0.39 -0.51 4.01 4.42 2lyoA1 GLY 54 HA3 0.12 0.04 0.59 -0.51 4.01 4.25 2lyoA1 ILE 55 H 0.07 0.26 0.19 -0.55 8.25 8.22 2lyoA1 ILE 55 HA 0.07 0.12 0.20 -0.75 4.18 3.82 2lyoA1 ILE 55 HB 0.05 0.09 -0.01 -0.04 1.89 1.99 2lyoA1 ILE 55 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.20 2lyoA1 ILE 55 HG13 -0.00 -0.04 -0.12 -0.04 1.21 1.01 2lyoA1 ILE 55 HG23 -0.04 0.00 0.00 -0.04 0.93 0.86 2lyoA1 ILE 55 HD13 0.12 0.01 -0.24 -0.04 0.88 0.73 2lyoA1 LEU 56 H 0.09 0.08 -0.27 -0.55 8.37 7.73 2lyoA1 LEU 56 HA 0.08 0.19 0.65 -0.75 4.35 4.52 2lyoA1 LEU 56 HB2 0.10 -0.05 -0.05 -0.04 1.64 1.60 2lyoA1 LEU 56 HB3 0.39 0.01 0.00 -0.04 1.64 2.00 2lyoA1 LEU 56 HG -0.16 -0.00 -0.07 -0.04 1.64 1.36 2lyoA1 LEU 56 HD13 -0.13 0.01 -0.19 -0.04 0.93 0.58 2lyoA1 LEU 56 HD23 -0.09 -0.00 -0.16 -0.04 0.89 0.61 2lyoA1 GLN 57 H 0.14 0.48 -0.72 -0.55 8.47 7.83 2lyoA1 GLN 57 HA 0.14 0.04 -0.14 -0.75 4.36 3.64 2lyoA1 GLN 57 HB2 0.25 -0.01 -0.37 -0.04 2.15 1.97 2lyoA1 GLN 57 HB3 0.13 -0.11 -0.01 -0.04 2.02 1.99 2lyoA1 GLN 57 HG2 0.10 0.11 -0.42 -0.04 2.40 2.15 2lyoA1 GLN 57 HG3 0.10 0.06 -0.18 -0.04 2.39 2.34 2lyoA1 GLN 57 HE21 0.01 0.02 -0.52 -0.04 6.97 6.44 2lyoA1 GLN 57 HE22 0.07 0.54 -0.26 -0.04 7.69 8.00 2lyoA1 ILE 58 H 0.19 0.45 -0.05 -0.55 8.25 8.28 2lyoA1 ILE 58 HA 0.05 0.08 0.51 -0.75 4.18 4.08 2lyoA1 ILE 58 HB 0.15 0.04 0.05 -0.04 1.89 2.09 2lyoA1 ILE 58 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 2lyoA1 ILE 58 HG13 0.19 0.01 -0.25 -0.04 1.21 1.12 2lyoA1 ILE 58 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 2lyoA1 ILE 58 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 2lyoA1 ASN 59 H 0.27 0.15 0.22 -0.55 8.53 8.63 2lyoA1 ASN 59 HA 0.22 0.29 0.80 -0.75 4.76 5.31 2lyoA1 ASN 59 HB2 0.19 0.17 0.11 -0.04 2.88 3.31 2lyoA1 ASN 59 HB3 0.44 -0.03 0.16 -0.04 2.79 3.31 2lyoA1 ASN 59 HD21 0.07 -0.05 -0.10 -0.04 7.03 6.91 2lyoA1 ASN 59 HD22 0.10 0.13 -0.14 -0.04 7.74 7.79 2lyoA1 SER 60 H 0.19 0.53 0.35 -0.55 8.46 8.98 2lyoA1 SER 60 HA 0.12 0.05 0.49 -0.75 4.49 4.39 2lyoA1 SER 60 HB2 0.08 -0.09 0.14 -0.04 3.95 4.04 2lyoA1 SER 60 HB3 0.35 0.13 0.15 -0.04 3.93 4.53 2lyoA1 ARG 61 H -0.05 0.06 -0.09 -0.55 8.46 7.83 2lyoA1 ARG 61 HA -0.31 0.17 0.53 -0.75 4.34 3.98 2lyoA1 ARG 61 HB2 -0.25 -0.05 0.07 -0.04 1.90 1.64 2lyoA1 ARG 61 HB3 -0.51 -0.03 0.08 -0.04 1.80 1.30 2lyoA1 ARG 61 HG2 -1.41 0.02 -0.07 -0.04 1.67 0.18 2lyoA1 ARG 61 HG3 -0.55 0.13 -0.01 -0.04 1.67 1.20 2lyoA1 ARG 61 HD2 -0.27 -0.05 -0.01 -0.04 3.22 2.85 2lyoA1 ARG 61 HD3 -0.37 0.07 -0.00 -0.04 3.22 2.88 2lyoA1 TRP 62 H -0.11 0.05 -0.18 -0.55 7.97 7.19 2lyoA1 TRP 62 HA -0.39 0.19 1.05 -0.75 4.62 4.72 2lyoA1 TRP 62 HB2 -1.15 -0.01 0.07 -0.04 3.23 2.10 2lyoA1 TRP 62 HB3 -1.57 0.06 -0.04 -0.04 3.23 1.64 2lyoA1 TRP 62 HD1 -0.04 -0.04 0.00 -0.04 7.22 7.10 2lyoA1 TRP 62 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.10 2lyoA1 TRP 62 HE3 -0.42 -0.04 0.07 -0.04 7.59 7.15 2lyoA1 TRP 62 HZ2 -0.07 0.00 -0.01 -0.04 7.44 7.32 2lyoA1 TRP 62 HZ3 -0.16 0.02 0.02 -0.04 7.13 6.98 2lyoA1 TRP 62 HH2 -0.09 0.02 0.00 -0.04 7.19 7.08 2lyoA1 TRP 63 H 0.15 0.49 0.24 -0.55 7.97 8.29 2lyoA1 TRP 63 HA 0.10 0.10 1.18 -0.75 4.62 5.25 2lyoA1 TRP 63 HB2 0.07 0.05 -0.02 -0.04 3.23 3.30 2lyoA1 TRP 63 HB3 0.05 0.02 0.02 -0.04 3.23 3.29 2lyoA1 TRP 63 HD1 0.11 -0.04 0.15 -0.04 7.22 7.40 2lyoA1 TRP 63 HE1 -0.09 0.04 0.01 -0.04 10.20 10.11 2lyoA1 TRP 63 HE3 0.04 -0.05 -0.10 -0.04 7.59 7.44 2lyoA1 TRP 63 HZ2 -0.27 0.03 -0.00 -0.04 7.44 7.15 2lyoA1 TRP 63 HZ3 0.00 0.08 -0.15 -0.04 7.13 7.02 2lyoA1 TRP 63 HH2 -0.11 0.09 -0.03 -0.04 7.19 7.11 2lyoA1 CYS 64 H 0.14 0.24 0.13 -0.55 8.50 8.46 2lyoA1 CYS 64 HA 0.07 0.24 0.75 -0.75 4.58 4.88 2lyoA1 CYS 64 HB2 -0.02 0.02 -0.21 -0.04 2.97 2.72 2lyoA1 CYS 64 HB3 0.10 0.07 -0.36 -0.04 2.97 2.74 2lyoA1 ASN 65 H -0.03 0.68 0.36 -0.55 8.53 9.01 2lyoA1 ASN 65 HA -0.04 0.23 1.12 -0.75 4.76 5.32 2lyoA1 ASN 65 HB2 -0.03 0.12 0.00 -0.04 2.88 2.94 2lyoA1 ASN 65 HB3 -0.03 0.04 0.14 -0.04 2.79 2.91 2lyoA1 ASN 65 HD21 -0.03 0.04 -0.05 -0.04 7.03 6.95 2lyoA1 ASN 65 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.67 2lyoA1 ASP 66 H -0.03 0.22 0.17 -0.55 8.40 8.22 2lyoA1 ASP 66 HA -0.10 0.18 1.03 -0.75 4.63 4.99 2lyoA1 ASP 66 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 2lyoA1 ASP 66 HB3 -0.20 -0.02 -0.02 -0.04 2.70 2.42 2lyoA1 GLY 67 H -0.03 0.07 -0.06 -0.55 8.43 7.86 2lyoA1 GLY 67 HA2 -0.02 0.06 0.29 -0.51 4.01 3.83 2lyoA1 GLY 67 HA3 -0.01 0.13 0.27 -0.51 4.01 3.88 2lyoA1 ARG 68 H -0.00 -0.18 -0.44 -0.55 8.46 7.28 2lyoA1 ARG 68 HA -0.01 0.21 0.68 -0.75 4.34 4.47 2lyoA1 ARG 68 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2lyoA1 ARG 68 HB3 0.01 0.08 -0.13 -0.04 1.80 1.73 2lyoA1 ARG 68 HG2 0.05 0.00 -0.11 -0.04 1.67 1.57 2lyoA1 ARG 68 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 2lyoA1 ARG 68 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2lyoA1 ARG 68 HD3 0.04 0.01 -0.04 -0.04 3.22 3.20 2lyoA1 THR 69 H -0.02 -0.12 0.00 -0.55 8.28 7.60 2lyoA1 THR 69 HA -0.04 0.34 0.80 -0.75 4.39 4.73 2lyoA1 THR 69 HB -0.06 -0.01 0.10 -0.04 4.32 4.31 2lyoA1 THR 69 HG23 -0.10 0.02 -0.22 -0.04 1.22 0.88 2lyoA1 PRO 70 HA -0.07 -0.02 0.48 -0.51 4.44 4.33 2lyoA1 PRO 70 HB2 -0.06 0.04 0.05 -0.04 2.28 2.26 2lyoA1 PRO 70 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 2lyoA1 PRO 70 HG2 -0.04 0.06 0.06 -0.04 2.03 2.07 2lyoA1 PRO 70 HG3 -0.04 0.04 -0.05 -0.04 2.03 1.94 2lyoA1 PRO 70 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 2lyoA1 PRO 70 HD3 -0.04 0.46 0.29 -0.04 3.65 4.32 2lyoA1 GLY 71 H -0.09 0.12 0.19 -0.55 8.43 8.11 2lyoA1 GLY 71 HA2 -0.12 0.02 0.31 -0.51 4.01 3.71 2lyoA1 GLY 71 HA3 -0.16 0.11 0.54 -0.51 4.01 3.99 2lyoA1 SER 72 H -0.14 0.09 -0.06 -0.55 8.46 7.81 2lyoA1 SER 72 HA -0.31 0.33 0.67 -0.75 4.49 4.42 2lyoA1 SER 72 HB2 -0.12 0.02 0.17 -0.04 3.95 3.98 2lyoA1 SER 72 HB3 -0.10 -0.10 0.19 -0.04 3.93 3.88 2lyoA1 ARG 73 H -0.33 0.52 0.42 -0.55 8.46 8.51 2lyoA1 ARG 73 HA -0.10 0.12 0.57 -0.75 4.34 4.17 2lyoA1 ARG 73 HB2 -0.05 0.04 0.19 -0.04 1.90 2.03 2lyoA1 ARG 73 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.82 2lyoA1 ARG 73 HG2 -0.39 0.11 0.19 -0.04 1.67 1.54 2lyoA1 ARG 73 HG3 0.31 -0.05 0.08 -0.04 1.67 1.97 2lyoA1 ARG 73 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2lyoA1 ARG 73 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.09 2lyoA1 ASN 74 H -0.11 0.03 -0.41 -0.55 8.53 7.50 2lyoA1 ASN 74 HA 0.01 -0.13 -0.40 -0.75 4.76 3.49 2lyoA1 ASN 74 HB2 -0.03 -0.02 -0.36 -0.04 2.88 2.43 2lyoA1 ASN 74 HB3 -0.02 0.22 -0.15 -0.04 2.79 2.80 2lyoA1 ASN 74 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 2lyoA1 ASN 74 HD22 -0.01 0.11 -0.05 -0.04 7.74 7.75 2lyoA1 LEU 75 H -0.07 0.77 0.11 -0.55 8.37 8.63 2lyoA1 LEU 75 HA 0.03 0.12 0.31 -0.75 4.35 4.06 2lyoA1 LEU 75 HB2 -0.28 0.00 0.12 -0.04 1.64 1.45 2lyoA1 LEU 75 HB3 0.21 -0.00 -0.02 -0.04 1.64 1.78 2lyoA1 LEU 75 HG -0.10 -0.01 0.02 -0.04 1.64 1.52 2lyoA1 LEU 75 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2lyoA1 LEU 75 HD23 -0.66 0.02 0.03 -0.04 0.89 0.24 2lyoA1 CYS 76 H 0.25 0.34 -0.10 -0.55 8.50 8.44 2lyoA1 CYS 76 HA 0.16 0.16 0.73 -0.75 4.58 4.88 2lyoA1 CYS 76 HB2 0.19 0.16 0.05 -0.04 2.97 3.33 2lyoA1 CYS 76 HB3 0.11 -0.03 0.09 -0.04 2.97 3.10 2lyoA1 ASN 77 H 0.08 0.42 -0.47 -0.55 8.53 8.01 2lyoA1 ASN 77 HA 0.03 -0.00 0.31 -0.75 4.76 4.35 2lyoA1 ASN 77 HB2 0.04 0.08 -0.11 -0.04 2.88 2.85 2lyoA1 ASN 77 HB3 0.03 0.02 0.07 -0.04 2.79 2.88 2lyoA1 ASN 77 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 2lyoA1 ASN 77 HD22 0.01 0.17 0.05 -0.04 7.74 7.93 2lyoA1 ILE 78 H 0.03 0.17 0.05 -0.55 8.25 7.94 2lyoA1 ILE 78 HA 0.00 0.13 0.60 -0.75 4.18 4.16 2lyoA1 ILE 78 HB 0.03 0.36 -0.57 -0.04 1.89 1.67 2lyoA1 ILE 78 HG12 -0.00 0.01 0.09 -0.04 1.49 1.54 2lyoA1 ILE 78 HG13 0.01 0.06 0.12 -0.04 1.21 1.35 2lyoA1 ILE 78 HG23 0.04 -0.03 -0.31 -0.04 0.93 0.58 2lyoA1 ILE 78 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 2lyoA1 PRO 79 HA -0.06 0.31 0.87 -0.51 4.44 5.05 2lyoA1 PRO 79 HB2 -0.05 -0.07 0.06 -0.04 2.28 2.17 2lyoA1 PRO 79 HB3 -0.03 0.10 0.15 -0.04 2.02 2.19 2lyoA1 PRO 79 HG2 -0.03 -0.13 0.18 -0.04 2.03 2.01 2lyoA1 PRO 79 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 2lyoA1 PRO 79 HD2 -0.01 0.16 0.26 -0.04 3.68 4.05 2lyoA1 PRO 79 HD3 -0.01 0.19 0.12 -0.04 3.65 3.90 2lyoA1 CYS 80 H -0.18 0.52 0.03 -0.55 8.50 8.32 2lyoA1 CYS 80 HA -0.21 0.07 0.13 -0.75 4.58 3.82 2lyoA1 CYS 80 HB2 -0.90 0.03 -0.07 -0.04 2.97 1.99 2lyoA1 CYS 80 HB3 -1.68 0.06 -0.08 -0.04 2.97 1.23 2lyoA1 SER 81 H -0.16 0.10 -0.38 -0.55 8.46 7.48 2lyoA1 SER 81 HA -0.04 0.13 0.35 -0.75 4.49 4.17 2lyoA1 SER 81 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2lyoA1 SER 81 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 2lyoA1 ALA 82 H -0.05 0.51 -0.26 -0.55 8.40 8.05 2lyoA1 ALA 82 HA -0.00 0.04 0.41 -0.75 4.34 4.04 2lyoA1 ALA 82 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2lyoA1 LEU 83 H -0.02 0.35 -0.51 -0.55 8.37 7.65 2lyoA1 LEU 83 HA 0.02 0.00 0.43 -0.75 4.35 4.05 2lyoA1 LEU 83 HB2 0.08 0.19 -0.08 -0.04 1.64 1.79 2lyoA1 LEU 83 HB3 0.08 -0.07 0.01 -0.04 1.64 1.63 2lyoA1 LEU 83 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 2lyoA1 LEU 83 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 2lyoA1 LEU 83 HD23 0.02 -0.02 -0.29 -0.04 0.89 0.56 2lyoA1 LEU 84 H 0.05 0.43 -0.46 -0.55 8.37 7.84 2lyoA1 LEU 84 HA 0.09 0.49 0.86 -0.75 4.35 5.04 2lyoA1 LEU 84 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 2lyoA1 LEU 84 HB3 0.09 -0.03 0.15 -0.04 1.64 1.80 2lyoA1 LEU 84 HG 0.16 -0.03 -0.06 -0.04 1.64 1.66 2lyoA1 LEU 84 HD13 0.19 0.00 -0.05 -0.04 0.93 1.03 2lyoA1 LEU 84 HD23 0.21 0.00 -0.18 -0.04 0.89 0.88 2lyoA1 SER 85 H 0.04 0.16 -0.37 -0.55 8.46 7.75 2lyoA1 SER 85 HA 0.03 0.06 0.52 -0.75 4.49 4.35 2lyoA1 SER 85 HB2 0.02 0.08 0.15 -0.04 3.95 4.16 2lyoA1 SER 85 HB3 0.02 0.16 0.11 -0.04 3.93 4.18 2lyoA1 SER 86 H 0.03 0.11 0.16 -0.55 8.46 8.22 2lyoA1 SER 86 HA 0.07 0.16 0.36 -0.75 4.49 4.32 2lyoA1 SER 86 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 2lyoA1 SER 86 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 2lyoA1 ASP 87 H 0.04 0.04 -0.25 -0.55 8.40 7.69 2lyoA1 ASP 87 HA 0.09 0.11 0.74 -0.75 4.63 4.81 2lyoA1 ASP 87 HB2 0.04 0.06 0.06 -0.04 2.71 2.84 2lyoA1 ASP 87 HB3 0.03 0.00 0.14 -0.04 2.70 2.84 2lyoA1 ILE 88 H 0.01 0.22 0.07 -0.55 8.25 8.00 2lyoA1 ILE 88 HA -0.06 0.21 0.49 -0.75 4.18 4.06 2lyoA1 ILE 88 HB -0.22 -0.09 0.12 -0.04 1.89 1.66 2lyoA1 ILE 88 HG12 -0.20 0.03 0.00 -0.04 1.49 1.28 2lyoA1 ILE 88 HG13 -0.64 0.00 -0.31 -0.04 1.21 0.22 2lyoA1 ILE 88 HG23 -0.09 0.06 -0.04 -0.04 0.93 0.82 2lyoA1 ILE 88 HD13 -0.34 0.01 -0.16 -0.04 0.88 0.35 2lyoA1 THR 89 H -0.09 0.12 -0.41 -0.55 8.28 7.36 2lyoA1 THR 89 HA -0.34 0.09 0.34 -0.75 4.39 3.73 2lyoA1 THR 89 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 2lyoA1 THR 89 HG23 0.06 0.03 -0.08 -0.04 1.22 1.18 2lyoA1 ALA 90 H -0.04 0.20 -0.15 -0.55 8.40 7.86 2lyoA1 ALA 90 HA -0.03 0.11 0.38 -0.75 4.34 4.05 2lyoA1 ALA 90 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 2lyoA1 SER 91 H -0.06 0.14 -0.24 -0.55 8.46 7.75 2lyoA1 SER 91 HA -0.01 0.04 0.39 -0.75 4.49 4.16 2lyoA1 SER 91 HB2 -0.09 0.08 0.16 -0.04 3.95 4.06 2lyoA1 SER 91 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 2lyoA1 VAL 92 H -0.21 0.68 -0.02 -0.55 8.24 8.15 2lyoA1 VAL 92 HA -0.29 -0.03 0.39 -0.75 4.13 3.44 2lyoA1 VAL 92 HB -0.36 0.09 0.12 -0.04 2.12 1.93 2lyoA1 VAL 92 HG13 -0.33 0.00 -0.13 -0.04 0.97 0.47 2lyoA1 VAL 92 HG23 -0.38 -0.01 -0.02 -0.04 0.95 0.50 2lyoA1 ASN 93 H -0.14 0.62 -0.18 -0.55 8.53 8.30 2lyoA1 ASN 93 HA -0.16 0.04 0.34 -0.75 4.76 4.23 2lyoA1 ASN 93 HB2 -0.05 0.07 0.13 -0.04 2.88 2.98 2lyoA1 ASN 93 HB3 -0.04 -0.02 -0.05 -0.04 2.79 2.64 2lyoA1 ASN 93 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 2lyoA1 ASN 93 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.61 2lyoA1 CYS 94 H -0.07 0.55 -0.14 -0.55 8.50 8.30 2lyoA1 CYS 94 HA -0.02 0.09 0.67 -0.75 4.58 4.57 2lyoA1 CYS 94 HB2 0.02 0.08 0.09 -0.04 2.97 3.12 2lyoA1 CYS 94 HB3 -0.02 0.06 0.13 -0.04 2.97 3.10 2lyoA1 ALA 95 H -0.08 0.72 -0.08 -0.55 8.40 8.41 2lyoA1 ALA 95 HA 0.09 -0.04 0.34 -0.75 4.34 3.97 2lyoA1 ALA 95 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2lyoA1 LYS 96 H -0.21 0.50 -0.29 -0.55 8.42 7.87 2lyoA1 LYS 96 HA -0.20 -0.02 0.37 -0.75 4.32 3.72 2lyoA1 LYS 96 HB2 -0.25 0.18 0.12 -0.04 1.87 1.88 2lyoA1 LYS 96 HB3 -0.34 -0.04 -0.01 -0.04 1.79 1.35 2lyoA1 LYS 96 HG2 -1.45 -0.07 0.01 -0.04 1.46 -0.10 2lyoA1 LYS 96 HG3 -0.58 0.16 0.00 -0.04 1.46 1.00 2lyoA1 LYS 96 HD2 -0.31 -0.01 -0.01 -0.04 1.69 1.31 2lyoA1 LYS 96 HD3 -0.55 -0.05 0.00 -0.04 1.68 1.03 2lyoA1 LYS 96 HE2 -0.62 0.07 -0.03 -0.04 2.99 2.37 2lyoA1 LYS 96 HE3 -0.39 0.01 -0.09 -0.04 2.99 2.48 2lyoA1 LYS 97 H -0.08 0.33 -0.37 -0.55 8.42 7.75 2lyoA1 LYS 97 HA 0.05 0.03 0.39 -0.75 4.32 4.04 2lyoA1 LYS 97 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 2lyoA1 LYS 97 HB3 -0.06 0.05 0.06 -0.04 1.79 1.80 2lyoA1 LYS 97 HG2 0.26 -0.04 -0.06 -0.04 1.46 1.57 2lyoA1 LYS 97 HG3 0.11 -0.03 0.04 -0.04 1.46 1.54 2lyoA1 LYS 97 HD2 0.24 -0.06 -0.10 -0.04 1.69 1.73 2lyoA1 LYS 97 HD3 0.16 0.04 -0.01 -0.04 1.68 1.83 2lyoA1 LYS 97 HE2 0.04 0.09 0.09 -0.04 2.99 3.18 2lyoA1 LYS 97 HE3 0.08 0.02 0.04 -0.04 2.99 3.09 2lyoA1 ILE 98 H -0.32 0.45 -0.17 -0.55 8.25 7.67 2lyoA1 ILE 98 HA -0.84 0.04 0.42 -0.75 4.18 3.05 2lyoA1 ILE 98 HB -0.37 0.08 0.14 -0.04 1.89 1.69 2lyoA1 ILE 98 HG12 -3.62 -0.06 -0.03 -0.04 1.49 -2.26 2lyoA1 ILE 98 HG13 -1.17 0.25 -0.01 -0.04 1.21 0.24 2lyoA1 ILE 98 HG23 -0.94 -0.02 -0.13 -0.04 0.93 -0.19 2lyoA1 ILE 98 HD13 -0.88 -0.04 -0.09 -0.04 0.88 -0.17 2lyoA1 VAL 99 H 0.13 0.79 -0.07 -0.55 8.24 8.54 2lyoA1 VAL 99 HA 0.12 0.02 0.25 -0.75 4.13 3.76 2lyoA1 VAL 99 HB 0.54 0.04 0.02 -0.04 2.12 2.68 2lyoA1 VAL 99 HG13 0.50 0.04 -0.05 -0.04 0.97 1.42 2lyoA1 VAL 99 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.79 2lyoA1 SER 100 H 0.13 0.46 -0.38 -0.55 8.46 8.13 2lyoA1 SER 100 HA 0.10 0.02 0.53 -0.75 4.49 4.38 2lyoA1 SER 100 HB2 0.11 0.11 0.06 -0.04 3.95 4.19 2lyoA1 SER 100 HB3 0.09 -0.07 0.14 -0.04 3.93 4.05 2lyoA1 ASP 101 H 0.04 0.38 -0.62 -0.55 8.40 7.66 2lyoA1 ASP 101 HA 0.08 0.07 0.33 -0.75 4.63 4.36 2lyoA1 ASP 101 HB2 0.05 0.26 0.27 -0.04 2.71 3.25 2lyoA1 ASP 101 HB3 0.02 -0.17 0.08 -0.04 2.70 2.59 2lyoA1 GLY 102 H 0.04 0.17 -0.42 -0.55 8.43 7.68 2lyoA1 GLY 102 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 2lyoA1 GLY 102 HA3 0.02 0.23 0.80 -0.51 4.01 4.55 2lyoA1 ASN 103 H 0.01 0.12 -0.30 -0.55 8.53 7.82 2lyoA1 ASN 103 HA 0.03 0.22 0.83 -0.75 4.76 5.09 2lyoA1 ASN 103 HB2 -0.01 0.05 -0.06 -0.04 2.88 2.81 2lyoA1 ASN 103 HB3 -0.02 0.03 -0.07 -0.04 2.79 2.70 2lyoA1 ASN 103 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2lyoA1 ASN 103 HD22 0.02 0.08 0.02 -0.04 7.74 7.81 2lyoA1 GLY 104 H 0.04 0.04 -0.02 -0.55 8.43 7.95 2lyoA1 GLY 104 HA2 0.06 0.31 0.40 -0.51 4.01 4.27 2lyoA1 GLY 104 HA3 0.09 0.04 0.41 -0.51 4.01 4.04 2lyoA1 MET 105 H -0.62 0.19 0.16 -0.55 8.47 7.65 2lyoA1 MET 105 HA -0.02 0.12 0.40 -0.75 4.52 4.27 2lyoA1 MET 105 HB2 -2.29 0.03 0.08 -0.04 2.15 -0.07 2lyoA1 MET 105 HB3 -1.88 -0.03 0.08 -0.04 2.03 0.16 2lyoA1 MET 105 HG2 -1.51 0.03 -0.02 -0.04 2.63 1.09 2lyoA1 MET 105 HG3 -2.02 0.05 -0.01 -0.04 2.56 0.54 2lyoA1 MET 105 HE3 -1.63 0.00 -0.18 -0.04 2.10 0.24 2lyoA1 ASN 106 H 0.03 0.34 -0.48 -0.55 8.53 7.87 2lyoA1 ASN 106 HA 0.47 0.03 0.37 -0.75 4.76 4.87 2lyoA1 ASN 106 HB2 0.12 0.29 0.06 -0.04 2.88 3.32 2lyoA1 ASN 106 HB3 0.16 -0.02 0.04 -0.04 2.79 2.92 2lyoA1 ASN 106 HD21 0.26 -0.05 0.00 -0.04 7.03 7.20 2lyoA1 ASN 106 HD22 0.16 0.30 0.06 -0.04 7.74 8.21 2lyoA1 ALA 107 H 0.04 0.32 -0.55 -0.55 8.40 7.66 2lyoA1 ALA 107 HA -0.07 0.05 0.29 -0.75 4.34 3.86 2lyoA1 ALA 107 HB3 -0.39 -0.00 -0.04 -0.04 1.41 0.94 2lyoA1 TRP 108 H 0.42 0.49 -0.49 -0.55 7.97 7.84 2lyoA1 TRP 108 HA 0.04 0.16 0.87 -0.75 4.62 4.94 2lyoA1 TRP 108 HB2 0.02 0.11 0.17 -0.04 3.23 3.49 2lyoA1 TRP 108 HB3 0.07 -0.17 0.00 -0.04 3.23 3.09 2lyoA1 TRP 108 HD1 0.02 0.00 -0.06 -0.04 7.22 7.13 2lyoA1 TRP 108 HE1 -0.01 0.53 0.02 -0.04 10.20 10.69 2lyoA1 TRP 108 HE3 -0.30 0.02 0.01 -0.04 7.59 7.27 2lyoA1 TRP 108 HZ2 -0.07 -0.02 -0.05 -0.04 7.44 7.26 2lyoA1 TRP 108 HZ3 -0.27 0.00 -0.17 -0.04 7.13 6.65 2lyoA1 TRP 108 HH2 -0.03 0.09 0.00 -0.04 7.19 7.20 2lyoA1 VAL 109 H 0.15 0.26 0.09 -0.55 8.24 8.19 2lyoA1 VAL 109 HA 0.12 0.12 0.30 -0.75 4.13 3.93 2lyoA1 VAL 109 HB 0.09 -0.01 0.09 -0.04 2.12 2.26 2lyoA1 VAL 109 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 2lyoA1 VAL 109 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 2lyoA1 ALA 110 H 0.20 0.12 -0.21 -0.55 8.40 7.96 2lyoA1 ALA 110 HA 0.04 0.12 0.35 -0.75 4.34 4.10 2lyoA1 ALA 110 HB3 0.14 0.04 -0.09 -0.04 1.41 1.46 2lyoA1 TRP 111 H 0.35 0.16 -0.34 -0.55 7.97 7.58 2lyoA1 TRP 111 HA -0.04 0.02 0.31 -0.75 4.62 4.15 2lyoA1 TRP 111 HB2 -0.21 -0.05 0.06 -0.04 3.23 2.99 2lyoA1 TRP 111 HB3 0.00 0.29 0.14 -0.04 3.23 3.62 2lyoA1 TRP 111 HD1 -0.27 0.08 -0.00 -0.04 7.22 6.99 2lyoA1 TRP 111 HE1 -0.13 -0.06 -0.08 -0.04 10.20 9.88 2lyoA1 TRP 111 HE3 0.01 0.20 -0.38 -0.04 7.59 7.38 2lyoA1 TRP 111 HZ2 0.09 -0.02 -0.03 -0.04 7.44 7.43 2lyoA1 TRP 111 HZ3 0.05 0.04 -0.14 -0.04 7.13 7.04 2lyoA1 TRP 111 HH2 0.13 0.04 -0.03 -0.04 7.19 7.29 2lyoA1 ARG 112 H 0.29 0.60 -0.08 -0.55 8.46 8.72 2lyoA1 ARG 112 HA -0.34 -0.05 0.38 -0.75 4.34 3.58 2lyoA1 ARG 112 HB2 0.27 0.04 0.11 -0.04 1.90 2.28 2lyoA1 ARG 112 HB3 0.09 0.08 0.17 -0.04 1.80 2.10 2lyoA1 ARG 112 HG2 0.00 0.02 -0.10 -0.04 1.67 1.55 2lyoA1 ARG 112 HG3 0.01 -0.06 0.05 -0.04 1.67 1.62 2lyoA1 ARG 112 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 2lyoA1 ARG 112 HD3 0.15 -0.06 0.04 -0.04 3.22 3.31 2lyoA1 ASN 113 H -0.04 0.58 -0.11 -0.55 8.53 8.41 2lyoA1 ASN 113 HA -0.11 0.12 0.37 -0.75 4.76 4.39 2lyoA1 ASN 113 HB2 -0.06 0.04 0.04 -0.04 2.88 2.86 2lyoA1 ASN 113 HB3 -0.08 -0.03 0.05 -0.04 2.79 2.70 2lyoA1 ASN 113 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 2lyoA1 ASN 113 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2lyoA1 ARG 114 H -0.18 0.30 -0.20 -0.55 8.46 7.82 2lyoA1 ARG 114 HA -0.19 0.23 1.00 -0.75 4.34 4.63 2lyoA1 ARG 114 HB2 -0.32 0.02 -0.05 -0.04 1.90 1.51 2lyoA1 ARG 114 HB3 -0.56 -0.06 0.07 -0.04 1.80 1.21 2lyoA1 ARG 114 HG2 -0.24 0.09 -0.32 -0.04 1.67 1.16 2lyoA1 ARG 114 HG3 -0.17 -0.05 -0.19 -0.04 1.67 1.22 2lyoA1 ARG 114 HD2 -0.20 -0.03 -0.06 -0.04 3.22 2.89 2lyoA1 ARG 114 HD3 -0.40 -0.02 -0.03 -0.04 3.22 2.73 2lyoA1 CYS 115 H -0.38 0.42 0.14 -0.55 8.50 8.14 2lyoA1 CYS 115 HA -0.01 0.15 0.90 -0.75 4.58 4.86 2lyoA1 CYS 115 HB2 -0.81 0.03 0.12 -0.04 2.97 2.27 2lyoA1 CYS 115 HB3 -0.06 -0.13 -0.01 -0.04 2.97 2.72 2lyoA1 LYS 116 H -1.06 0.68 0.19 -0.55 8.42 7.68 2lyoA1 LYS 116 HA -0.74 -0.13 0.44 -0.75 4.32 3.14 2lyoA1 LYS 116 HB2 -1.86 -0.05 0.08 -0.04 1.87 0.01 2lyoA1 LYS 116 HB3 -0.59 0.28 0.18 -0.04 1.79 1.62 2lyoA1 LYS 116 HG2 -0.24 0.02 -0.13 -0.04 1.46 1.06 2lyoA1 LYS 116 HG3 -0.38 -0.10 0.03 -0.04 1.46 0.98 2lyoA1 LYS 116 HD2 -0.23 -0.01 0.03 -0.04 1.69 1.43 2lyoA1 LYS 116 HD3 -0.15 0.05 -0.02 -0.04 1.68 1.52 2lyoA1 LYS 116 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2lyoA1 LYS 116 HE3 0.26 -0.05 -0.01 -0.04 2.99 3.14 2lyoA1 GLY 117 H -0.10 0.02 0.23 -0.55 8.43 8.03 2lyoA1 GLY 117 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 2lyoA1 GLY 117 HA3 -0.08 0.10 0.38 -0.51 4.01 3.91 2lyoA1 THR 118 H -0.02 0.20 0.05 -0.55 8.28 7.96 2lyoA1 THR 118 HA 0.01 0.21 0.81 -0.75 4.39 4.66 2lyoA1 THR 118 HB 0.06 -0.11 0.05 -0.04 4.32 4.28 2lyoA1 THR 118 HG23 -0.03 0.09 -0.42 -0.04 1.22 0.82 2lyoA1 ASP 119 H 0.03 0.24 0.07 -0.55 8.40 8.20 2lyoA1 ASP 119 HA 0.05 0.10 0.66 -0.75 4.63 4.69 2lyoA1 ASP 119 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 2lyoA1 ASP 119 HB3 -0.01 0.04 0.24 -0.04 2.70 2.93 2lyoA1 VAL 120 H 0.14 0.51 -0.02 -0.55 8.24 8.32 2lyoA1 VAL 120 HA 0.51 0.17 0.26 -0.75 4.13 4.32 2lyoA1 VAL 120 HB 0.29 -0.07 -0.37 -0.04 2.12 1.92 2lyoA1 VAL 120 HG13 0.23 0.05 -0.05 -0.04 0.97 1.15 2lyoA1 VAL 120 HG23 0.17 0.01 -0.03 -0.04 0.95 1.06 2lyoA1 GLN 121 H 0.12 0.15 -0.33 -0.55 8.47 7.86 2lyoA1 GLN 121 HA 0.14 -0.03 0.31 -0.75 4.36 4.02 2lyoA1 GLN 121 HB2 0.05 0.05 0.01 -0.04 2.15 2.23 2lyoA1 GLN 121 HB3 0.08 -0.01 0.06 -0.04 2.02 2.11 2lyoA1 GLN 121 HG2 0.04 0.01 -0.07 -0.04 2.40 2.34 2lyoA1 GLN 121 HG3 0.03 0.08 -0.03 -0.04 2.39 2.43 2lyoA1 GLN 121 HE21 0.05 0.06 0.03 -0.04 6.97 7.07 2lyoA1 GLN 121 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2lyoA1 ALA 122 H 0.01 0.49 -0.42 -0.55 8.40 7.93 2lyoA1 ALA 122 HA -0.07 0.02 0.38 -0.75 4.34 3.93 2lyoA1 ALA 122 HB3 -0.24 0.03 0.09 -0.04 1.41 1.26 2lyoA1 TRP 123 H 0.16 0.51 -0.37 -0.55 7.97 7.73 2lyoA1 TRP 123 HA 0.05 0.11 0.39 -0.75 4.62 4.42 2lyoA1 TRP 123 HB2 0.06 0.10 0.16 -0.04 3.23 3.51 2lyoA1 TRP 123 HB3 0.06 -0.09 -0.01 -0.04 3.23 3.16 2lyoA1 TRP 123 HD1 0.07 -0.02 0.15 -0.04 7.22 7.38 2lyoA1 TRP 123 HE1 0.12 0.05 -0.04 -0.04 10.20 10.29 2lyoA1 TRP 123 HE3 0.11 -0.05 -0.02 -0.04 7.59 7.59 2lyoA1 TRP 123 HZ2 0.25 0.06 -0.03 -0.04 7.44 7.68 2lyoA1 TRP 123 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.03 2lyoA1 TRP 123 HH2 -0.24 0.02 -0.03 -0.04 7.19 6.90 2lyoA1 ILE 124 H 0.14 0.34 -0.28 -0.55 8.25 7.90 2lyoA1 ILE 124 HA 0.11 0.25 0.95 -0.75 4.18 4.74 2lyoA1 ILE 124 HB 0.07 -0.03 0.08 -0.04 1.89 1.98 2lyoA1 ILE 124 HG12 0.12 -0.02 0.02 -0.04 1.49 1.57 2lyoA1 ILE 124 HG13 0.07 0.09 -0.24 -0.04 1.21 1.09 2lyoA1 ILE 124 HG23 0.15 -0.02 -0.28 -0.04 0.93 0.73 2lyoA1 ILE 124 HD13 0.08 -0.04 -0.03 -0.04 0.88 0.85 2lyoA1 ARG 125 H 0.03 0.27 -0.15 -0.55 8.46 8.05 2lyoA1 ARG 125 HA 0.02 -0.00 0.53 -0.75 4.34 4.13 2lyoA1 ARG 125 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 2lyoA1 ARG 125 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 2lyoA1 ARG 125 HG2 0.02 -0.05 -0.01 -0.04 1.67 1.59 2lyoA1 ARG 125 HG3 0.01 0.18 -0.03 -0.04 1.67 1.78 2lyoA1 ARG 125 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2lyoA1 ARG 125 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2lyoA1 GLY 126 H 0.01 0.14 0.20 -0.55 8.43 8.24 2lyoA1 GLY 126 HA2 0.01 0.00 0.31 -0.51 4.01 3.81 2lyoA1 GLY 126 HA3 0.00 0.16 0.67 -0.51 4.01 4.34 2lyoA1 CYS 127 H 0.02 0.27 -0.10 -0.55 8.50 8.14 2lyoA1 CYS 127 HA 0.01 0.14 0.78 -0.75 4.58 4.76 2lyoA1 CYS 127 HB2 0.03 0.09 0.04 -0.04 2.97 3.08 2lyoA1 CYS 127 HB3 0.02 0.00 -0.11 -0.04 2.97 2.84 2lyoA1 ARG 128 H 0.01 0.21 0.07 -0.55 8.46 8.19 2lyoA1 ARG 128 HA 0.01 0.07 0.63 -0.75 4.34 4.30 2lyoA1 ARG 128 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2lyoA1 ARG 128 HB3 0.01 0.01 0.23 -0.04 1.80 2.00 2lyoA1 ARG 128 HG2 0.00 0.00 -0.02 -0.04 1.67 1.62 2lyoA1 ARG 128 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 2lyoA1 ARG 128 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 2lyoA1 ARG 128 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2lyoA1 LEU 129 H 0.01 0.22 -0.07 -0.55 8.37 7.98 2lyoA1 LEU 129 HA 0.01 0.21 0.66 -0.75 4.35 4.47 2lyoA1 LEU 129 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2lyoA1 LEU 129 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 2lyoA1 LEU 129 HG 0.02 0.01 -0.31 -0.04 1.64 1.32 2lyoA1 LEU 129 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2lyoA1 LEU 129 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69