============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 10 1.040 8.093 4.537 -5.900 -99.200 -91.000 TRP6 10 1.020 8.783 5.466 -7.944 -99.200 -91.000 PHE 11 1.000 6.085 -5.586 -7.982 -99.200 -91.000 PHE 17 1.000 11.622 -5.952 3.067 -99.200 -91.000 PHE 19 1.000 10.058 1.932 0.017 -99.200 -91.000 PHE 30 1.000 9.838 -2.871 5.748 -99.200 -91.000 HIS 32 0.900 7.288 -11.519 0.846 -99.200 -91.000 PHE 33 1.000 5.070 -6.600 -4.006 -99.200 -91.000 TYR 41 0.840 -3.133 -6.178 -13.120 -99.200 -91.000 PHE 52 1.000 -1.433 0.639 4.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mefA12 SER 2 H -0.01 0.02 0.09 -0.55 8.46 8.01 3mefA12 SER 2 HA -0.01 -0.03 0.14 -0.75 4.49 3.84 3mefA12 SER 2 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 3mefA12 SER 2 HB3 -0.02 -0.14 0.13 -0.04 3.93 3.86 3mefA12 GLY 3 H -0.02 0.17 0.05 -0.55 8.43 8.08 3mefA12 GLY 3 HA2 -0.03 -0.00 0.40 -0.51 4.01 3.87 3mefA12 GLY 3 HA3 -0.03 0.10 0.40 -0.51 4.01 3.96 3mefA12 LYS 4 H -0.05 0.10 0.11 -0.55 8.42 8.02 3mefA12 LYS 4 HA -0.05 0.11 0.68 -0.75 4.32 4.31 3mefA12 LYS 4 HB2 -0.09 0.15 0.10 -0.04 1.87 1.99 3mefA12 LYS 4 HB3 -0.05 0.01 0.27 -0.04 1.79 1.99 3mefA12 LYS 4 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.38 3mefA12 LYS 4 HG3 -0.02 0.07 0.01 -0.04 1.46 1.47 3mefA12 LYS 4 HD2 -0.03 -0.15 -0.37 -0.04 1.69 1.10 3mefA12 LYS 4 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 3mefA12 LYS 4 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 3mefA12 LYS 4 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 3mefA12 MET 5 H -0.11 0.17 0.22 -0.55 8.47 8.21 3mefA12 MET 5 HA -0.15 0.04 0.54 -0.75 4.52 4.20 3mefA12 MET 5 HB2 -0.29 0.01 -0.04 -0.04 2.15 1.79 3mefA12 MET 5 HB3 -0.07 0.01 0.10 -0.04 2.03 2.03 3mefA12 MET 5 HG2 -0.11 0.26 -0.00 -0.04 2.63 2.74 3mefA12 MET 5 HG3 0.07 -0.10 -0.10 -0.04 2.56 2.39 3mefA12 MET 5 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 3mefA12 THR 6 H -0.19 0.09 0.25 -0.55 8.28 7.88 3mefA12 THR 6 HA -0.32 0.16 0.73 -0.75 4.39 4.21 3mefA12 THR 6 HB -0.10 0.03 0.10 -0.04 4.32 4.31 3mefA12 THR 6 HG23 -0.10 0.03 0.06 -0.04 1.22 1.17 3mefA12 GLY 7 H -0.14 0.64 0.27 -0.55 8.43 8.65 3mefA12 GLY 7 HA2 0.09 0.00 0.43 -0.51 4.01 4.03 3mefA12 GLY 7 HA3 0.35 0.01 0.28 -0.51 4.01 4.14 3mefA12 ILE 8 H 0.12 0.33 0.24 -0.55 8.25 8.39 3mefA12 ILE 8 HA 0.09 -0.08 1.09 -0.75 4.18 4.52 3mefA12 ILE 8 HB 0.04 -0.03 -0.25 -0.04 1.89 1.60 3mefA12 ILE 8 HG12 0.03 0.05 -0.37 -0.04 1.49 1.16 3mefA12 ILE 8 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.08 3mefA12 ILE 8 HG23 0.03 0.02 0.00 -0.04 0.93 0.94 3mefA12 ILE 8 HD13 0.06 0.04 -0.01 -0.04 0.88 0.94 3mefA12 VAL 9 H 0.07 0.72 0.40 -0.55 8.24 8.88 3mefA12 VAL 9 HA 0.12 0.12 1.01 -0.75 4.13 4.61 3mefA12 VAL 9 HB 0.15 -0.06 -0.06 -0.04 2.12 2.10 3mefA12 VAL 9 HG13 0.18 0.03 -0.20 -0.04 0.97 0.94 3mefA12 VAL 9 HG23 0.08 -0.00 0.07 -0.04 0.95 1.06 3mefA12 LYS 10 H 0.12 0.41 0.24 -0.55 8.42 8.64 3mefA12 LYS 10 HA -0.27 0.07 1.05 -0.75 4.32 4.43 3mefA12 LYS 10 HB2 0.08 0.05 0.10 -0.04 1.87 2.06 3mefA12 LYS 10 HB3 -0.83 0.05 0.02 -0.04 1.79 0.99 3mefA12 LYS 10 HG2 -0.01 -0.07 -0.41 -0.04 1.46 0.93 3mefA12 LYS 10 HG3 0.06 0.07 -0.08 -0.04 1.46 1.46 3mefA12 LYS 10 HD2 -0.31 0.01 0.02 -0.04 1.69 1.37 3mefA12 LYS 10 HD3 -0.13 -0.02 -0.00 -0.04 1.68 1.48 3mefA12 LYS 10 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 3mefA12 LYS 10 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 3mefA12 TRP 11 H 0.36 0.36 0.27 -0.55 7.97 8.41 3mefA12 TRP 11 HA 0.19 0.20 0.99 -0.75 4.62 5.25 3mefA12 TRP 11 HB2 0.11 -0.02 0.08 -0.04 3.23 3.36 3mefA12 TRP 11 HB3 0.10 0.08 0.09 -0.04 3.23 3.45 3mefA12 TRP 11 HD1 0.21 0.02 0.03 -0.04 7.22 7.44 3mefA12 TRP 11 HE1 0.10 0.03 -0.04 -0.04 10.20 10.25 3mefA12 TRP 11 HE3 0.06 0.02 0.02 -0.04 7.59 7.64 3mefA12 TRP 11 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 3mefA12 TRP 11 HZ3 0.03 0.02 -0.00 -0.04 7.13 7.13 3mefA12 TRP 11 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 3mefA12 PHE 12 H 0.56 0.28 0.13 -0.55 8.34 8.77 3mefA12 PHE 12 HA 0.58 0.01 0.80 -0.75 4.62 5.25 3mefA12 PHE 12 HB2 0.29 -0.04 -0.17 -0.04 3.15 3.19 3mefA12 PHE 12 HB3 0.18 0.29 -0.20 -0.04 3.06 3.29 3mefA12 PHE 12 HD2 -0.56 0.03 -0.10 -0.04 7.28 6.60 3mefA12 PHE 12 HE2 -0.10 0.08 -0.08 -0.04 7.38 7.24 3mefA12 PHE 12 HZ 0.13 0.13 -0.01 -0.04 7.32 7.53 3mefA12 ASN 13 H -0.05 0.13 0.10 -0.55 8.53 8.17 3mefA12 ASN 13 HA -0.25 0.23 0.79 -0.75 4.76 4.78 3mefA12 ASN 13 HB2 -0.06 0.06 -0.20 -0.04 2.88 2.63 3mefA12 ASN 13 HB3 -0.16 -0.18 0.01 -0.04 2.79 2.42 3mefA12 ASN 13 HD21 0.07 -0.03 -0.31 -0.04 7.03 6.72 3mefA12 ASN 13 HD22 -0.04 0.07 -0.12 -0.04 7.74 7.61 3mefA12 ALA 14 H -0.48 0.34 0.10 -0.55 8.40 7.81 3mefA12 ALA 14 HA 0.07 0.09 0.80 -0.75 4.34 4.55 3mefA12 ALA 14 HB3 0.27 0.06 0.08 -0.04 1.41 1.78 3mefA12 ASP 15 H -0.09 -0.03 -0.12 -0.55 8.40 7.61 3mefA12 ASP 15 HA 0.02 0.22 0.55 -0.75 4.63 4.66 3mefA12 ASP 15 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 3mefA12 ASP 15 HB3 -0.05 -0.10 0.07 -0.04 2.70 2.58 3mefA12 LYS 16 H -0.11 -0.26 -0.15 -0.55 8.42 7.35 3mefA12 LYS 16 HA -0.08 0.30 0.78 -0.75 4.32 4.56 3mefA12 LYS 16 HB2 -0.19 0.07 -0.03 -0.04 1.87 1.69 3mefA12 LYS 16 HB3 -0.14 0.08 -0.13 -0.04 1.79 1.55 3mefA12 LYS 16 HG2 -0.14 -0.16 -0.09 -0.04 1.46 1.03 3mefA12 LYS 16 HG3 -0.12 -0.01 -0.27 -0.04 1.46 1.02 3mefA12 LYS 16 HD2 -0.55 0.06 -0.11 -0.04 1.69 1.04 3mefA12 LYS 16 HD3 -0.25 0.03 -0.09 -0.04 1.68 1.33 3mefA12 LYS 16 HE2 -0.18 -0.04 -0.08 -0.04 2.99 2.66 3mefA12 LYS 16 HE3 -0.24 -0.01 -0.10 -0.04 2.99 2.60 3mefA12 GLY 17 H -0.19 -0.22 -0.06 -0.55 8.43 7.41 3mefA12 GLY 17 HA2 -0.38 -0.03 0.52 -0.51 4.01 3.61 3mefA12 GLY 17 HA3 -0.79 0.18 0.68 -0.51 4.01 3.57 3mefA12 PHE 18 H -0.34 0.27 0.22 -0.55 8.34 7.94 3mefA12 PHE 18 HA -0.10 0.12 0.44 -0.75 4.62 4.32 3mefA12 PHE 18 HB2 -0.19 -0.10 -0.13 -0.04 3.15 2.68 3mefA12 PHE 18 HB3 -0.02 0.02 0.12 -0.04 3.06 3.13 3mefA12 PHE 18 HD2 -0.47 -0.04 -0.43 -0.04 7.28 6.30 3mefA12 PHE 18 HE2 -1.05 0.03 -0.05 -0.04 7.38 6.27 3mefA12 PHE 18 HZ -0.37 -0.01 -0.03 -0.04 7.32 6.87 3mefA12 GLY 19 H -0.88 0.16 0.24 -0.55 8.43 7.40 3mefA12 GLY 19 HA2 0.07 -0.27 0.52 -0.51 4.01 3.82 3mefA12 GLY 19 HA3 0.04 0.05 0.35 -0.51 4.01 3.93 3mefA12 PHE 20 H 0.46 0.29 0.35 -0.55 8.34 8.89 3mefA12 PHE 20 HA 0.14 0.18 0.68 -0.75 4.62 4.86 3mefA12 PHE 20 HB2 0.26 -0.04 0.18 -0.04 3.15 3.51 3mefA12 PHE 20 HB3 0.34 -0.15 0.15 -0.04 3.06 3.37 3mefA12 PHE 20 HD2 0.17 0.04 -0.06 -0.04 7.28 7.40 3mefA12 PHE 20 HE2 0.10 -0.01 -0.05 -0.04 7.38 7.38 3mefA12 PHE 20 HZ 0.07 0.00 -0.05 -0.04 7.32 7.31 3mefA12 ILE 21 H -0.11 0.85 0.34 -0.55 8.25 8.78 3mefA12 ILE 21 HA 0.11 -0.04 0.89 -0.75 4.18 4.39 3mefA12 ILE 21 HB -0.34 0.05 -0.07 -0.04 1.89 1.49 3mefA12 ILE 21 HG12 0.12 -0.12 -0.46 -0.04 1.49 0.99 3mefA12 ILE 21 HG13 -0.10 0.15 -0.20 -0.04 1.21 1.02 3mefA12 ILE 21 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.64 3mefA12 ILE 21 HD13 0.04 -0.02 -0.27 -0.04 0.88 0.59 3mefA12 THR 22 H 0.09 0.78 0.28 -0.55 8.28 8.89 3mefA12 THR 22 HA 0.05 0.13 0.85 -0.75 4.39 4.67 3mefA12 THR 22 HB 0.10 -0.09 -0.04 -0.04 4.32 4.25 3mefA12 THR 22 HG23 0.08 0.03 -0.10 -0.04 1.22 1.20 3mefA12 PRO 23 HA 0.32 0.11 0.52 -0.51 4.44 4.89 3mefA12 PRO 23 HB2 0.11 -0.30 0.02 -0.04 2.28 2.06 3mefA12 PRO 23 HB3 0.25 0.06 0.05 -0.04 2.02 2.34 3mefA12 PRO 23 HG2 0.03 0.22 -0.50 -0.04 2.03 1.75 3mefA12 PRO 23 HG3 -0.02 0.19 -0.23 -0.04 2.03 1.93 3mefA12 PRO 23 HD2 0.04 0.05 -0.14 -0.04 3.68 3.59 3mefA12 PRO 23 HD3 -0.04 0.13 -0.16 -0.04 3.65 3.53 3mefA12 ASP 24 H 0.09 0.07 0.21 -0.55 8.40 8.21 3mefA12 ASP 24 HA 0.04 0.20 0.72 -0.75 4.63 4.84 3mefA12 ASP 24 HB2 0.02 0.04 0.02 -0.04 2.71 2.75 3mefA12 ASP 24 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 3mefA12 ASP 25 H 0.04 -0.36 0.19 -0.55 8.40 7.73 3mefA12 ASP 25 HA 0.03 0.18 0.40 -0.75 4.63 4.49 3mefA12 ASP 25 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 3mefA12 ASP 25 HB3 0.02 0.16 -0.10 -0.04 2.70 2.73 3mefA12 GLY 26 H 0.05 -0.34 0.14 -0.55 8.43 7.74 3mefA12 GLY 26 HA2 0.02 0.14 0.62 -0.51 4.01 4.28 3mefA12 GLY 26 HA3 0.05 -0.01 0.41 -0.51 4.01 3.95 3mefA12 SER 27 H 0.01 0.36 0.06 -0.55 8.46 8.35 3mefA12 SER 27 HA -0.00 0.02 0.28 -0.75 4.49 4.03 3mefA12 SER 27 HB2 -0.02 -0.06 -0.30 -0.04 3.95 3.52 3mefA12 SER 27 HB3 -0.05 0.26 0.28 -0.04 3.93 4.39 3mefA12 LYS 28 H -0.03 0.08 0.08 -0.55 8.42 8.00 3mefA12 LYS 28 HA 0.01 0.21 0.75 -0.75 4.32 4.53 3mefA12 LYS 28 HB2 0.01 0.10 0.06 -0.04 1.87 1.99 3mefA12 LYS 28 HB3 0.04 -0.04 0.13 -0.04 1.79 1.88 3mefA12 LYS 28 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.34 3mefA12 LYS 28 HG3 0.02 0.02 -0.02 -0.04 1.46 1.45 3mefA12 LYS 28 HD2 0.02 0.13 -0.32 -0.04 1.69 1.49 3mefA12 LYS 28 HD3 0.02 -0.04 -0.32 -0.04 1.68 1.29 3mefA12 LYS 28 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3mefA12 LYS 28 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3mefA12 ASP 29 H 0.03 0.05 0.12 -0.55 8.40 8.04 3mefA12 ASP 29 HA -0.08 0.23 0.53 -0.75 4.63 4.56 3mefA12 ASP 29 HB2 -0.41 0.00 -0.05 -0.04 2.71 2.21 3mefA12 ASP 29 HB3 0.17 -0.01 0.11 -0.04 2.70 2.93 3mefA12 VAL 30 H -0.29 0.34 0.24 -0.55 8.24 7.97 3mefA12 VAL 30 HA -0.44 0.17 0.88 -0.75 4.13 3.98 3mefA12 VAL 30 HB -0.49 -0.07 -0.18 -0.04 2.12 1.35 3mefA12 VAL 30 HG13 -0.26 0.09 -0.10 -0.04 0.97 0.65 3mefA12 VAL 30 HG23 -0.44 -0.02 -0.10 -0.04 0.95 0.35 3mefA12 PHE 31 H -0.74 0.21 0.13 -0.55 8.34 7.38 3mefA12 PHE 31 HA -0.19 0.40 0.64 -0.75 4.62 4.71 3mefA12 PHE 31 HB2 0.08 -0.03 0.06 -0.04 3.15 3.23 3mefA12 PHE 31 HB3 0.06 -0.01 0.05 -0.04 3.06 3.12 3mefA12 PHE 31 HD2 -0.35 -0.04 -0.16 -0.04 7.28 6.70 3mefA12 PHE 31 HE2 -0.11 -0.09 0.00 -0.04 7.38 7.14 3mefA12 PHE 31 HZ 0.03 -0.15 -0.08 -0.04 7.32 7.08 3mefA12 VAL 32 H -0.04 0.41 -0.11 -0.55 8.24 7.95 3mefA12 VAL 32 HA -0.13 0.09 0.67 -0.75 4.13 4.01 3mefA12 VAL 32 HB -0.15 0.01 0.05 -0.04 2.12 1.98 3mefA12 VAL 32 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 3mefA12 VAL 32 HG23 0.03 -0.05 -0.27 -0.04 0.95 0.63 3mefA12 HIS 33 H -0.03 0.19 0.16 -0.55 8.41 8.18 3mefA12 HIS 33 HA -0.26 0.09 0.43 -0.75 4.63 4.14 3mefA12 HIS 33 HB2 -0.17 0.13 0.17 -0.04 3.26 3.35 3mefA12 HIS 33 HB3 -0.06 -0.08 0.15 -0.04 3.20 3.17 3mefA12 HIS 33 HD2 -0.01 0.01 0.04 -0.04 6.97 6.96 3mefA12 HIS 33 HE1 0.04 0.02 -0.10 -0.04 7.75 7.66 3mefA12 PHE 34 H 0.21 0.13 0.15 -0.55 8.34 8.28 3mefA12 PHE 34 HA 0.09 0.07 0.37 -0.75 4.62 4.40 3mefA12 PHE 34 HB2 0.14 0.05 0.18 -0.04 3.15 3.48 3mefA12 PHE 34 HB3 0.13 0.09 0.19 -0.04 3.06 3.42 3mefA12 PHE 34 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3mefA12 PHE 34 HE2 -1.06 -0.03 -0.32 -0.04 7.38 5.93 3mefA12 PHE 34 HZ 0.05 -0.18 0.14 -0.04 7.32 7.29 3mefA12 SER 35 H -0.00 0.70 -0.67 -0.55 8.46 7.94 3mefA12 SER 35 HA -0.08 0.24 0.80 -0.75 4.49 4.70 3mefA12 SER 35 HB2 -0.79 -0.04 -0.09 -0.04 3.95 2.99 3mefA12 SER 35 HB3 -0.20 0.02 -0.03 -0.04 3.93 3.68 3mefA12 ALA 36 H 0.06 0.14 0.04 -0.55 8.40 8.10 3mefA12 ALA 36 HA 0.01 0.25 0.71 -0.75 4.34 4.56 3mefA12 ALA 36 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 3mefA12 ILE 37 H 0.07 0.10 -0.28 -0.55 8.25 7.59 3mefA12 ILE 37 HA 0.07 0.41 0.51 -0.75 4.18 4.41 3mefA12 ILE 37 HB 0.12 -0.13 0.00 -0.04 1.89 1.84 3mefA12 ILE 37 HG12 -0.02 0.10 -0.16 -0.04 1.49 1.38 3mefA12 ILE 37 HG13 -0.05 -0.11 -0.09 -0.04 1.21 0.91 3mefA12 ILE 37 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 3mefA12 ILE 37 HD13 -0.11 0.03 -0.03 -0.04 0.88 0.73 3mefA12 GLN 38 H 0.03 0.73 -0.15 -0.55 8.47 8.53 3mefA12 GLN 38 HA -0.01 -0.06 0.21 -0.75 4.36 3.74 3mefA12 GLN 38 HB2 0.01 -0.00 0.11 -0.04 2.15 2.23 3mefA12 GLN 38 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 3mefA12 GLN 38 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.32 3mefA12 GLN 38 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.22 3mefA12 GLN 38 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 3mefA12 GLN 38 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 3mefA12 ASN 39 H -0.03 0.06 0.08 -0.55 8.53 8.09 3mefA12 ASN 39 HA -0.05 -0.03 0.37 -0.75 4.76 4.28 3mefA12 ASN 39 HB2 -0.06 0.03 -0.50 -0.04 2.88 2.31 3mefA12 ASN 39 HB3 -0.14 -0.04 -0.02 -0.04 2.79 2.55 3mefA12 ASN 39 HD21 -0.03 0.03 0.11 -0.04 7.03 7.10 3mefA12 ASN 39 HD22 -0.03 0.58 0.38 -0.04 7.74 8.63 3mefA12 ASP 40 H -0.05 0.12 0.12 -0.55 8.40 8.04 3mefA12 ASP 40 HA -0.07 0.12 0.67 -0.75 4.63 4.59 3mefA12 ASP 40 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.71 3mefA12 ASP 40 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.79 3mefA12 GLY 41 H -0.11 0.29 0.13 -0.55 8.43 8.19 3mefA12 GLY 41 HA2 -0.04 0.03 0.28 -0.51 4.01 3.76 3mefA12 GLY 41 HA3 -0.21 0.08 0.44 -0.51 4.01 3.80 3mefA12 TYR 42 H -0.20 0.14 0.09 -0.55 8.29 7.77 3mefA12 TYR 42 HA -0.03 0.01 0.44 -0.75 4.56 4.22 3mefA12 TYR 42 HB2 -0.07 0.05 -0.04 -0.04 3.06 2.95 3mefA12 TYR 42 HB3 -0.04 0.00 0.10 -0.04 2.98 3.00 3mefA12 TYR 42 HD2 -0.07 0.03 0.07 -0.04 7.15 7.14 3mefA12 TYR 42 HE2 -0.05 0.03 0.02 -0.04 6.85 6.80 3mefA12 LYS 43 H 0.03 0.11 0.20 -0.55 8.42 8.21 3mefA12 LYS 43 HA -0.06 0.10 0.44 -0.75 4.32 4.06 3mefA12 LYS 43 HB2 0.05 -0.03 0.26 -0.04 1.87 2.11 3mefA12 LYS 43 HB3 0.06 -0.01 0.15 -0.04 1.79 1.94 3mefA12 LYS 43 HG2 0.02 -0.01 0.21 -0.04 1.46 1.64 3mefA12 LYS 43 HG3 0.04 -0.02 0.10 -0.04 1.46 1.54 3mefA12 LYS 43 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 3mefA12 LYS 43 HD3 -0.03 0.28 0.06 -0.04 1.68 1.95 3mefA12 LYS 43 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 3mefA12 LYS 43 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 3mefA12 SER 44 H -0.16 0.72 0.23 -0.55 8.46 8.71 3mefA12 SER 44 HA -0.88 -0.09 0.44 -0.75 4.49 3.21 3mefA12 SER 44 HB2 -0.05 -0.07 -0.30 -0.04 3.95 3.49 3mefA12 SER 44 HB3 -0.29 0.09 -0.10 -0.04 3.93 3.59 3mefA12 LEU 45 H -0.87 0.00 0.05 -0.55 8.37 7.01 3mefA12 LEU 45 HA -0.08 0.31 0.82 -0.75 4.35 4.65 3mefA12 LEU 45 HB2 -0.20 -0.08 -0.06 -0.04 1.64 1.26 3mefA12 LEU 45 HB3 0.04 -0.11 0.01 -0.04 1.64 1.55 3mefA12 LEU 45 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 3mefA12 LEU 45 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 3mefA12 LEU 45 HD23 -0.16 0.09 -0.14 -0.04 0.89 0.64 3mefA12 ASP 46 H 0.06 0.06 -0.03 -0.55 8.40 7.93 3mefA12 ASP 46 HA 0.06 -0.05 0.00 -0.75 4.63 3.88 3mefA12 ASP 46 HB2 0.22 0.19 -0.37 -0.04 2.71 2.71 3mefA12 ASP 46 HB3 0.08 0.13 -0.73 -0.04 2.70 2.14 3mefA12 GLU 47 H -0.12 0.23 -0.00 -0.55 8.60 8.16 3mefA12 GLU 47 HA -0.21 0.07 0.38 -0.75 4.29 3.78 3mefA12 GLU 47 HB2 -0.07 -0.01 -0.29 -0.04 2.09 1.68 3mefA12 GLU 47 HB3 -0.07 0.14 0.31 -0.04 1.99 2.33 3mefA12 GLU 47 HG2 -0.08 -0.00 0.16 -0.04 2.34 2.38 3mefA12 GLU 47 HG3 -0.11 -0.04 0.11 -0.04 2.34 2.26 3mefA12 GLY 48 H -0.10 0.14 0.13 -0.55 8.43 8.05 3mefA12 GLY 48 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 3mefA12 GLY 48 HA3 -0.07 0.15 0.67 -0.51 4.01 4.26 3mefA12 GLN 49 H -0.00 0.26 0.16 -0.55 8.47 8.34 3mefA12 GLN 49 HA 0.01 0.18 0.67 -0.75 4.36 4.47 3mefA12 GLN 49 HB2 0.02 0.22 -0.15 -0.04 2.15 2.19 3mefA12 GLN 49 HB3 0.02 -0.15 -0.15 -0.04 2.02 1.70 3mefA12 GLN 49 HG2 0.03 -0.00 -0.14 -0.04 2.40 2.24 3mefA12 GLN 49 HG3 0.04 -0.11 -0.61 -0.04 2.39 1.68 3mefA12 GLN 49 HE21 0.04 0.03 -0.07 -0.04 6.97 6.93 3mefA12 GLN 49 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 3mefA12 LYS 50 H 0.01 0.23 0.11 -0.55 8.42 8.22 3mefA12 LYS 50 HA 0.04 0.01 0.70 -0.75 4.32 4.30 3mefA12 LYS 50 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 3mefA12 LYS 50 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 3mefA12 LYS 50 HG2 0.01 0.05 -0.08 -0.04 1.46 1.41 3mefA12 LYS 50 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 3mefA12 LYS 50 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.55 3mefA12 LYS 50 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3mefA12 LYS 50 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 3mefA12 LYS 50 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3mefA12 VAL 51 H 0.07 0.37 0.39 -0.55 8.24 8.53 3mefA12 VAL 51 HA 0.03 -0.07 1.04 -0.75 4.13 4.38 3mefA12 VAL 51 HB 0.09 0.17 -0.11 -0.04 2.12 2.23 3mefA12 VAL 51 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 3mefA12 VAL 51 HG23 0.24 0.01 -0.20 -0.04 0.95 0.96 3mefA12 SER 52 H 0.05 0.47 0.30 -0.55 8.46 8.75 3mefA12 SER 52 HA -0.37 0.07 0.85 -0.75 4.49 4.29 3mefA12 SER 52 HB2 -0.07 -0.04 -0.14 -0.04 3.95 3.66 3mefA12 SER 52 HB3 -0.08 0.02 -0.02 -0.04 3.93 3.81 3mefA12 PHE 53 H -0.83 0.56 0.22 -0.55 8.34 7.74 3mefA12 PHE 53 HA -0.00 0.50 0.76 -0.75 4.62 5.12 3mefA12 PHE 53 HB2 -0.02 -0.39 0.22 -0.04 3.15 2.91 3mefA12 PHE 53 HB3 -0.00 -0.00 -0.16 -0.04 3.06 2.85 3mefA12 PHE 53 HD2 -0.01 -0.19 -0.21 -0.04 7.28 6.83 3mefA12 PHE 53 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.13 3mefA12 PHE 53 HZ -0.01 -0.06 -0.17 -0.04 7.32 7.04 3mefA12 THR 54 H 0.26 0.03 0.25 -0.55 8.28 8.26 3mefA12 THR 54 HA 0.04 0.03 0.80 -0.75 4.39 4.51 3mefA12 THR 54 HB 0.02 0.04 -0.03 -0.04 4.32 4.31 3mefA12 THR 54 HG23 0.04 0.03 -0.13 -0.04 1.22 1.12 3mefA12 ILE 55 H 0.44 -0.02 0.14 -0.55 8.25 8.25 3mefA12 ILE 55 HA 0.04 0.11 0.49 -0.75 4.18 4.07 3mefA12 ILE 55 HB 0.07 -0.02 -0.35 -0.04 1.89 1.54 3mefA12 ILE 55 HG12 0.05 0.03 0.05 -0.04 1.49 1.58 3mefA12 ILE 55 HG13 0.05 0.06 0.14 -0.04 1.21 1.42 3mefA12 ILE 55 HG23 -0.01 -0.03 0.04 -0.04 0.93 0.89 3mefA12 ILE 55 HD13 0.26 -0.03 0.01 -0.04 0.88 1.08 3mefA12 GLU 56 H -0.08 0.16 0.14 -0.55 8.60 8.27 3mefA12 GLU 56 HA -0.04 0.23 0.56 -0.75 4.29 4.28 3mefA12 GLU 56 HB2 -0.20 -0.11 -0.26 -0.04 2.09 1.48 3mefA12 GLU 56 HB3 -0.10 -0.13 0.04 -0.04 1.99 1.75 3mefA12 GLU 56 HG2 -0.07 -0.01 -1.08 -0.04 2.34 1.13 3mefA12 GLU 56 HG3 -0.13 -0.00 -0.55 -0.04 2.34 1.61 3mefA12 SER 57 H -0.09 0.08 0.02 -0.55 8.46 7.93 3mefA12 SER 57 HA -0.04 0.14 0.25 -0.75 4.49 4.08 3mefA12 SER 57 HB2 -0.08 -0.15 -0.30 -0.04 3.95 3.37 3mefA12 SER 57 HB3 -0.04 0.15 0.33 -0.04 3.93 4.33 3mefA12 GLY 58 H -0.00 -0.05 0.11 -0.55 8.43 7.94 3mefA12 GLY 58 HA2 -0.00 0.29 0.80 -0.51 4.01 4.58 3mefA12 GLY 58 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 3mefA12 ALA 59 H 0.02 -0.20 0.15 -0.55 8.40 7.82 3mefA12 ALA 59 HA 0.01 0.26 0.84 -0.75 4.34 4.70 3mefA12 ALA 59 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3mefA12 LYS 60 H 0.03 -0.11 0.03 -0.55 8.42 7.82 3mefA12 LYS 60 HA 0.01 0.14 0.32 -0.75 4.32 4.03 3mefA12 LYS 60 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 3mefA12 LYS 60 HB3 0.02 0.26 0.22 -0.04 1.79 2.25 3mefA12 LYS 60 HG2 0.04 -0.31 -0.03 -0.04 1.46 1.12 3mefA12 LYS 60 HG3 0.04 0.05 -0.04 -0.04 1.46 1.47 3mefA12 LYS 60 HD2 0.02 0.06 -0.09 -0.04 1.69 1.64 3mefA12 LYS 60 HD3 0.02 0.07 -0.46 -0.04 1.68 1.27 3mefA12 LYS 60 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 3mefA12 LYS 60 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 3mefA12 GLY 61 H 0.07 0.07 0.13 -0.55 8.43 8.15 3mefA12 GLY 61 HA2 0.14 0.14 0.46 -0.51 4.01 4.24 3mefA12 GLY 61 HA3 0.23 0.01 0.39 -0.51 4.01 4.13 3mefA12 PRO 62 HA -0.18 0.01 0.49 -0.51 4.44 4.25 3mefA12 PRO 62 HB2 -0.26 0.05 0.06 -0.04 2.28 2.10 3mefA12 PRO 62 HB3 -0.13 0.07 0.13 -0.04 2.02 2.05 3mefA12 PRO 62 HG2 -0.12 0.04 0.11 -0.04 2.03 2.02 3mefA12 PRO 62 HG3 -0.06 0.05 0.13 -0.04 2.03 2.11 3mefA12 PRO 62 HD2 0.09 0.04 0.27 -0.04 3.68 4.04 3mefA12 PRO 62 HD3 0.02 0.25 0.30 -0.04 3.65 4.18 3mefA12 ALA 63 H -0.34 0.18 0.17 -0.55 8.40 7.87 3mefA12 ALA 63 HA -0.87 0.14 0.47 -0.75 4.34 3.33 3mefA12 ALA 63 HB3 -0.55 -0.01 0.06 -0.04 1.41 0.87 3mefA12 ALA 64 H -0.28 0.38 0.21 -0.55 8.40 8.17 3mefA12 ALA 64 HA -0.14 0.03 0.49 -0.75 4.34 3.97 3mefA12 ALA 64 HB3 -0.38 0.02 -0.19 -0.04 1.41 0.81 3mefA12 GLY 65 H 0.05 0.10 0.04 -0.55 8.43 8.07 3mefA12 GLY 65 HA2 0.01 0.12 0.82 -0.51 4.01 4.45 3mefA12 GLY 65 HA3 0.01 0.14 0.24 -0.51 4.01 3.89 3mefA12 ASN 66 H 0.03 0.11 0.12 -0.55 8.53 8.25 3mefA12 ASN 66 HA 0.04 0.07 0.38 -0.75 4.76 4.49 3mefA12 ASN 66 HB2 0.04 0.05 -0.24 -0.04 2.88 2.68 3mefA12 ASN 66 HB3 0.03 0.05 0.17 -0.04 2.79 3.00 3mefA12 ASN 66 HD21 0.02 0.03 -0.08 -0.04 7.03 6.95 3mefA12 ASN 66 HD22 0.01 0.02 -0.02 -0.04 7.74 7.70 3mefA12 VAL 67 H 0.08 -0.00 -0.11 -0.55 8.24 7.66 3mefA12 VAL 67 HA 0.16 0.43 0.79 -0.75 4.13 4.76 3mefA12 VAL 67 HB 0.15 -0.02 -0.20 -0.04 2.12 2.02 3mefA12 VAL 67 HG13 0.17 -0.01 -0.33 -0.04 0.97 0.76 3mefA12 VAL 67 HG23 0.13 -0.04 -0.27 -0.04 0.95 0.73 3mefA12 THR 68 H 0.07 0.75 0.38 -0.55 8.28 8.92 3mefA12 THR 68 HA 0.02 0.20 0.90 -0.75 4.39 4.77 3mefA12 THR 68 HB 0.01 -0.04 -0.02 -0.04 4.32 4.23 3mefA12 THR 68 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 3mefA12 SER 69 H -0.00 0.35 0.10 -0.55 8.46 8.36 3mefA12 SER 69 HA 0.03 -0.05 0.46 -0.75 4.49 4.18 3mefA12 SER 69 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.87 3mefA12 SER 69 HB3 -0.02 0.02 0.04 -0.04 3.93 3.92 3mefA12 LEU 70 H 0.01 0.35 0.39 -0.55 8.37 8.58 3mefA12 LEU 70 HA -0.01 0.17 0.58 -0.75 4.35 4.34 3mefA12 LEU 70 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.50 3mefA12 LEU 70 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.59 3mefA12 LEU 70 HG -0.02 0.01 -0.14 -0.04 1.64 1.45 3mefA12 LEU 70 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 3mefA12 LEU 70 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84