============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 3.734 0.981 -0.946 -99.200 -91.000 TYR 7 0.840 7.017 9.216 0.423 -99.200 -91.000 TRP 23 1.040 -3.685 -0.969 2.466 -99.200 -91.000 TRP6 23 1.020 -1.550 -0.097 2.002 -99.200 -91.000 TYR 33 0.840 6.623 -4.753 -0.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4oA1 ALA 1 HA -0.05 -0.05 0.24 -0.75 4.34 3.73 1b4oA1 ALA 1 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 1b4oA1 THR 2 H -0.08 0.09 0.11 -0.55 8.28 7.86 1b4oA1 THR 2 HA -0.11 0.06 0.65 -0.75 4.39 4.24 1b4oA1 THR 2 HB -0.13 0.14 0.07 -0.04 4.32 4.36 1b4oA1 THR 2 HG23 -0.07 -0.03 0.02 -0.04 1.22 1.10 1b4oA1 VAL 3 H -0.18 0.07 0.05 -0.55 8.24 7.62 1b4oA1 VAL 3 HA -0.24 0.17 0.55 -0.75 4.13 3.85 1b4oA1 VAL 3 HB -0.19 -0.02 -0.01 -0.04 2.12 1.85 1b4oA1 VAL 3 HG13 -0.38 0.01 -0.01 -0.04 0.97 0.55 1b4oA1 VAL 3 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 1b4oA1 LYS 4 H -0.24 0.42 0.22 -0.55 8.42 8.26 1b4oA1 LYS 4 HA -0.42 -0.12 0.67 -0.75 4.32 3.70 1b4oA1 LYS 4 HB2 -0.11 0.06 0.15 -0.04 1.87 1.94 1b4oA1 LYS 4 HB3 -0.12 0.05 0.01 -0.04 1.79 1.69 1b4oA1 LYS 4 HG2 -0.17 -0.10 -0.09 -0.04 1.46 1.06 1b4oA1 LYS 4 HG3 -0.14 0.09 -0.08 -0.04 1.46 1.29 1b4oA1 LYS 4 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1b4oA1 LYS 4 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.48 1b4oA1 LYS 4 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 1b4oA1 LYS 4 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 1b4oA1 PHE 5 H -0.30 0.05 0.10 -0.55 8.34 7.64 1b4oA1 PHE 5 HA -0.07 0.19 0.60 -0.75 4.62 4.59 1b4oA1 PHE 5 HB2 -0.04 -0.07 0.18 -0.04 3.15 3.18 1b4oA1 PHE 5 HB3 -0.11 -0.02 0.11 -0.04 3.06 3.00 1b4oA1 PHE 5 HD2 0.05 0.02 -0.18 -0.04 7.28 7.13 1b4oA1 PHE 5 HE2 0.15 -0.01 -0.15 -0.04 7.38 7.33 1b4oA1 PHE 5 HZ 0.42 -0.01 -0.11 -0.04 7.32 7.59 1b4oA1 LYS 6 H 0.08 0.03 0.10 -0.55 8.42 8.08 1b4oA1 LYS 6 HA 0.01 -0.16 0.35 -0.75 4.32 3.77 1b4oA1 LYS 6 HB2 0.03 0.11 -0.22 -0.04 1.87 1.74 1b4oA1 LYS 6 HB3 0.04 0.22 -0.11 -0.04 1.79 1.89 1b4oA1 LYS 6 HG2 0.03 -0.12 -0.16 -0.04 1.46 1.17 1b4oA1 LYS 6 HG3 0.02 0.12 -0.39 -0.04 1.46 1.17 1b4oA1 LYS 6 HD2 0.05 -0.07 -0.05 -0.04 1.69 1.58 1b4oA1 LYS 6 HD3 0.08 -0.12 0.05 -0.04 1.68 1.65 1b4oA1 LYS 6 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 1b4oA1 LYS 6 HE3 0.10 -0.08 -0.02 -0.04 2.99 2.95 1b4oA1 TYR 7 H -0.02 -0.04 0.09 -0.55 8.29 7.77 1b4oA1 TYR 7 HA 0.04 0.24 0.61 -0.75 4.56 4.70 1b4oA1 TYR 7 HB2 0.04 -0.13 0.15 -0.04 3.06 3.08 1b4oA1 TYR 7 HB3 0.03 0.05 0.01 -0.04 2.98 3.03 1b4oA1 TYR 7 HD2 0.05 0.07 -0.06 -0.04 7.15 7.16 1b4oA1 TYR 7 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 1b4oA1 LYS 8 H 0.15 -0.07 0.08 -0.55 8.42 8.03 1b4oA1 LYS 8 HA 0.07 0.22 0.55 -0.75 4.32 4.41 1b4oA1 LYS 8 HB2 0.07 -0.12 0.14 -0.04 1.87 1.92 1b4oA1 LYS 8 HB3 0.05 0.06 -0.00 -0.04 1.79 1.86 1b4oA1 LYS 8 HG2 0.06 0.08 -0.06 -0.04 1.46 1.51 1b4oA1 LYS 8 HG3 0.12 -0.08 -0.03 -0.04 1.46 1.43 1b4oA1 LYS 8 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 1b4oA1 LYS 8 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 1b4oA1 LYS 8 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1b4oA1 LYS 8 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1b4oA1 GLY 9 H 0.06 -0.07 0.08 -0.55 8.43 7.95 1b4oA1 GLY 9 HA2 0.03 0.20 0.44 -0.51 4.01 4.17 1b4oA1 GLY 9 HA3 0.03 -0.04 0.25 -0.51 4.01 3.74 1b4oA1 GLU 10 H 0.04 -0.05 0.11 -0.55 8.60 8.15 1b4oA1 GLU 10 HA 0.03 0.03 0.23 -0.75 4.29 3.82 1b4oA1 GLU 10 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 1b4oA1 GLU 10 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 1b4oA1 GLU 10 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1b4oA1 GLU 10 HG3 0.04 -0.06 -0.05 -0.04 2.34 2.22 1b4oA1 GLU 11 H 0.02 0.07 0.15 -0.55 8.60 8.29 1b4oA1 GLU 11 HA 0.01 0.19 0.33 -0.75 4.29 4.07 1b4oA1 GLU 11 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 1b4oA1 GLU 11 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1b4oA1 GLU 11 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1b4oA1 GLU 11 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.14 1b4oA1 LYS 12 H 0.01 -0.03 -0.09 -0.55 8.42 7.75 1b4oA1 LYS 12 HA -0.02 0.01 0.06 -0.75 4.32 3.62 1b4oA1 LYS 12 HB2 0.01 -0.04 0.05 -0.04 1.87 1.86 1b4oA1 LYS 12 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.75 1b4oA1 LYS 12 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 1b4oA1 LYS 12 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.45 1b4oA1 LYS 12 HD2 0.01 -0.14 0.07 -0.04 1.69 1.60 1b4oA1 LYS 12 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1b4oA1 LYS 12 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 1b4oA1 LYS 12 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1b4oA1 GLN 13 H -0.05 0.09 0.15 -0.55 8.47 8.12 1b4oA1 GLN 13 HA -0.12 0.06 0.66 -0.75 4.36 4.21 1b4oA1 GLN 13 HB2 -0.11 0.03 -0.03 -0.04 2.15 2.00 1b4oA1 GLN 13 HB3 -0.07 0.09 0.08 -0.04 2.02 2.07 1b4oA1 GLN 13 HG2 -0.05 -0.04 0.10 -0.04 2.40 2.36 1b4oA1 GLN 13 HG3 -0.08 -0.04 -0.08 -0.04 2.39 2.16 1b4oA1 GLN 13 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 1b4oA1 GLN 13 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.61 1b4oA1 VAL 14 H -0.28 0.13 0.14 -0.55 8.24 7.68 1b4oA1 VAL 14 HA -0.24 0.07 0.75 -0.75 4.13 3.95 1b4oA1 VAL 14 HB -0.57 0.18 0.15 -0.04 2.12 1.84 1b4oA1 VAL 14 HG13 -0.28 0.02 -0.05 -0.04 0.97 0.62 1b4oA1 VAL 14 HG23 -0.37 -0.00 -0.08 -0.04 0.95 0.45 1b4oA1 ASP 15 H -0.14 0.14 0.14 -0.55 8.40 8.00 1b4oA1 ASP 15 HA -0.10 0.07 0.47 -0.75 4.63 4.31 1b4oA1 ASP 15 HB2 -0.04 0.01 0.12 -0.04 2.71 2.75 1b4oA1 ASP 15 HB3 -0.04 -0.08 0.08 -0.04 2.70 2.61 1b4oA1 ILE 16 H -0.06 0.14 0.16 -0.55 8.25 7.93 1b4oA1 ILE 16 HA -0.02 0.15 0.47 -0.75 4.18 4.03 1b4oA1 ILE 16 HB -0.08 -0.07 0.18 -0.04 1.89 1.89 1b4oA1 ILE 16 HG12 -0.12 -0.08 0.09 -0.04 1.49 1.35 1b4oA1 ILE 16 HG13 -0.09 0.15 0.09 -0.04 1.21 1.31 1b4oA1 ILE 16 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.79 1b4oA1 ILE 16 HD13 -0.05 0.01 0.04 -0.04 0.88 0.84 1b4oA1 SER 17 H -0.01 -0.05 -0.31 -0.55 8.46 7.54 1b4oA1 SER 17 HA 0.03 0.14 0.56 -0.75 4.49 4.46 1b4oA1 SER 17 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 1b4oA1 SER 17 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1b4oA1 LYS 18 H 0.04 0.04 -0.13 -0.55 8.42 7.81 1b4oA1 LYS 18 HA 0.08 0.10 0.54 -0.75 4.32 4.29 1b4oA1 LYS 18 HB2 0.06 -0.06 0.18 -0.04 1.87 2.02 1b4oA1 LYS 18 HB3 0.12 0.22 0.10 -0.04 1.79 2.19 1b4oA1 LYS 18 HG2 0.03 -0.13 -0.01 -0.04 1.46 1.32 1b4oA1 LYS 18 HG3 0.05 0.02 0.06 -0.04 1.46 1.54 1b4oA1 LYS 18 HD2 0.06 0.15 -0.00 -0.04 1.69 1.86 1b4oA1 LYS 18 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.66 1b4oA1 LYS 18 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1b4oA1 LYS 18 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.87 1b4oA1 ILE 19 H 0.12 0.35 0.20 -0.55 8.25 8.37 1b4oA1 ILE 19 HA 0.27 0.09 0.91 -0.75 4.18 4.70 1b4oA1 ILE 19 HB 0.20 0.10 -0.01 -0.04 1.89 2.14 1b4oA1 ILE 19 HG12 0.16 -0.08 -0.92 -0.04 1.49 0.61 1b4oA1 ILE 19 HG13 0.19 0.10 -0.12 -0.04 1.21 1.34 1b4oA1 ILE 19 HG23 0.54 -0.00 -0.06 -0.04 0.93 1.36 1b4oA1 ILE 19 HD13 0.36 0.00 -0.02 -0.04 0.88 1.19 1b4oA1 LYS 20 H 0.09 0.28 0.01 -0.55 8.42 8.25 1b4oA1 LYS 20 HA 0.01 0.19 0.71 -0.75 4.32 4.47 1b4oA1 LYS 20 HB2 -0.06 -0.14 -0.31 -0.04 1.87 1.32 1b4oA1 LYS 20 HB3 -0.09 0.08 -0.15 -0.04 1.79 1.59 1b4oA1 LYS 20 HG2 -0.00 -0.06 -0.18 -0.04 1.46 1.18 1b4oA1 LYS 20 HG3 -0.05 -0.06 -0.18 -0.04 1.46 1.14 1b4oA1 LYS 20 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 1b4oA1 LYS 20 HD3 -0.01 0.08 0.05 -0.04 1.68 1.77 1b4oA1 LYS 20 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1b4oA1 LYS 20 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 1b4oA1 LYS 21 H -0.09 0.08 -0.10 -0.55 8.42 7.75 1b4oA1 LYS 21 HA -0.34 -0.05 0.28 -0.75 4.32 3.45 1b4oA1 LYS 21 HB2 0.09 0.01 -0.30 -0.04 1.87 1.63 1b4oA1 LYS 21 HB3 -0.01 0.14 0.04 -0.04 1.79 1.92 1b4oA1 LYS 21 HG2 0.29 -0.00 -0.08 -0.04 1.46 1.63 1b4oA1 LYS 21 HG3 0.13 0.01 -0.05 -0.04 1.46 1.50 1b4oA1 LYS 21 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1b4oA1 LYS 21 HD3 -0.02 0.07 -0.35 -0.04 1.68 1.33 1b4oA1 LYS 21 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1b4oA1 LYS 21 HE3 0.16 0.08 -0.06 -0.04 2.99 3.13 1b4oA1 VAL 22 H -1.31 0.07 -0.01 -0.55 8.24 6.44 1b4oA1 VAL 22 HA -0.20 0.19 0.39 -0.75 4.13 3.75 1b4oA1 VAL 22 HB -0.49 0.10 0.18 -0.04 2.12 1.87 1b4oA1 VAL 22 HG13 -0.13 -0.04 0.03 -0.04 0.97 0.79 1b4oA1 VAL 22 HG23 -0.24 0.00 -0.13 -0.04 0.95 0.54 1b4oA1 TRP 23 H -0.44 0.20 0.13 -0.55 7.97 7.32 1b4oA1 TRP 23 HA 0.02 0.05 0.25 -0.75 4.62 4.19 1b4oA1 TRP 23 HB2 0.02 0.16 -0.02 -0.04 3.23 3.35 1b4oA1 TRP 23 HB3 0.03 0.07 0.10 -0.04 3.23 3.39 1b4oA1 TRP 23 HD1 0.03 0.14 -0.09 -0.04 7.22 7.27 1b4oA1 TRP 23 HE1 0.06 0.04 0.01 -0.04 10.20 10.26 1b4oA1 TRP 23 HE3 0.04 0.06 -0.06 -0.04 7.59 7.59 1b4oA1 TRP 23 HZ2 0.18 0.08 0.03 -0.04 7.44 7.69 1b4oA1 TRP 23 HZ3 0.00 0.01 -0.15 -0.04 7.13 6.95 1b4oA1 TRP 23 HH2 0.20 -0.02 -0.05 -0.04 7.19 7.28 1b4oA1 ARG 24 H 0.08 -0.05 -0.15 -0.55 8.46 7.79 1b4oA1 ARG 24 HA 0.09 0.20 0.68 -0.75 4.34 4.56 1b4oA1 ARG 24 HB2 0.03 -0.12 0.01 -0.04 1.90 1.78 1b4oA1 ARG 24 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 1b4oA1 ARG 24 HG2 0.08 0.13 0.02 -0.04 1.67 1.87 1b4oA1 ARG 24 HG3 0.08 0.14 -0.31 -0.04 1.67 1.54 1b4oA1 ARG 24 HD2 0.05 0.03 -0.04 -0.04 3.22 3.22 1b4oA1 ARG 24 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 1b4oA1 VAL 25 H 0.02 0.04 0.07 -0.55 8.24 7.82 1b4oA1 VAL 25 HA 0.02 0.01 -0.03 -0.75 4.13 3.38 1b4oA1 VAL 25 HB 0.00 0.01 0.09 -0.04 2.12 2.18 1b4oA1 VAL 25 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 1b4oA1 VAL 25 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 1b4oA1 GLY 26 H 0.02 0.06 0.12 -0.55 8.43 8.09 1b4oA1 GLY 26 HA2 0.02 0.01 0.30 -0.51 4.01 3.82 1b4oA1 GLY 26 HA3 0.02 -0.01 0.19 -0.51 4.01 3.69 1b4oA1 LYS 27 H 0.02 0.03 0.14 -0.55 8.42 8.06 1b4oA1 LYS 27 HA 0.03 0.17 0.60 -0.75 4.32 4.37 1b4oA1 LYS 27 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1b4oA1 LYS 27 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 1b4oA1 LYS 27 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1b4oA1 LYS 27 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1b4oA1 LYS 27 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1b4oA1 LYS 27 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1b4oA1 LYS 27 HE2 0.01 -0.02 0.03 -0.04 2.99 2.98 1b4oA1 LYS 27 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1b4oA1 MET 28 H 0.02 0.02 0.05 -0.55 8.47 8.02 1b4oA1 MET 28 HA 0.05 0.03 0.60 -0.75 4.52 4.45 1b4oA1 MET 28 HB2 0.01 -0.01 0.14 -0.04 2.15 2.26 1b4oA1 MET 28 HB3 0.02 0.02 -0.03 -0.04 2.03 1.99 1b4oA1 MET 28 HG2 0.04 0.01 -0.02 -0.04 2.63 2.62 1b4oA1 MET 28 HG3 0.03 -0.04 0.00 -0.04 2.56 2.50 1b4oA1 MET 28 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1b4oA1 ILE 29 H 0.07 0.16 0.04 -0.55 8.25 7.97 1b4oA1 ILE 29 HA 0.04 0.15 0.62 -0.75 4.18 4.24 1b4oA1 ILE 29 HB 0.15 0.21 0.13 -0.04 1.89 2.34 1b4oA1 ILE 29 HG12 0.08 0.05 -0.47 -0.04 1.49 1.12 1b4oA1 ILE 29 HG13 0.07 0.02 -0.49 -0.04 1.21 0.77 1b4oA1 ILE 29 HG23 0.26 -0.06 -0.18 -0.04 0.93 0.91 1b4oA1 ILE 29 HD13 0.10 0.04 -0.02 -0.04 0.88 0.95 1b4oA1 SER 30 H -0.04 0.19 0.08 -0.55 8.46 8.15 1b4oA1 SER 30 HA -0.10 0.13 0.33 -0.75 4.49 4.10 1b4oA1 SER 30 HB2 -0.09 0.05 0.07 -0.04 3.95 3.94 1b4oA1 SER 30 HB3 -0.17 -0.05 0.10 -0.04 3.93 3.78 1b4oA1 ALA 31 H -0.19 0.34 0.13 -0.55 8.40 8.13 1b4oA1 ALA 31 HA -0.41 0.09 0.59 -0.75 4.34 3.86 1b4oA1 ALA 31 HB3 -0.73 -0.01 -0.12 -0.04 1.41 0.51 1b4oA1 THR 32 H -0.63 0.20 0.11 -0.55 8.28 7.41 1b4oA1 THR 32 HA -0.20 0.19 0.71 -0.75 4.39 4.34 1b4oA1 THR 32 HB -0.19 0.01 -0.17 -0.04 4.32 3.92 1b4oA1 THR 32 HG23 -0.25 0.03 -0.35 -0.04 1.22 0.61 1b4oA1 TYR 33 H -0.17 0.24 0.11 -0.55 8.29 7.92 1b4oA1 TYR 33 HA 0.10 -0.03 0.80 -0.75 4.56 4.68 1b4oA1 TYR 33 HB2 0.14 0.26 -0.01 -0.04 3.06 3.41 1b4oA1 TYR 33 HB3 0.27 0.07 -0.06 -0.04 2.98 3.22 1b4oA1 TYR 33 HD2 0.16 0.05 -0.28 -0.04 7.15 7.03 1b4oA1 TYR 33 HE2 0.10 0.01 -0.07 -0.04 6.85 6.85 1b4oA1 ASP 34 H 0.17 0.14 -0.26 -0.55 8.40 7.90 1b4oA1 ASP 34 HA 0.02 -0.01 0.43 -0.75 4.63 4.32 1b4oA1 ASP 34 HB2 0.05 0.02 -0.12 -0.04 2.71 2.62 1b4oA1 ASP 34 HB3 0.07 0.02 -0.01 -0.04 2.70 2.74 1b4oA1 GLU 35 H 0.02 0.17 0.10 -0.55 8.60 8.35 1b4oA1 GLU 35 HA 0.19 0.12 0.48 -0.75 4.29 4.33 1b4oA1 GLU 35 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 1b4oA1 GLU 35 HB3 0.02 -0.03 0.20 -0.04 1.99 2.14 1b4oA1 GLU 35 HG2 0.18 0.01 0.01 -0.04 2.34 2.50 1b4oA1 GLU 35 HG3 0.10 -0.01 -0.00 -0.04 2.34 2.38 1b4oA1 GLY 36 H 0.03 -0.04 -0.09 -0.55 8.43 7.78 1b4oA1 GLY 36 HA2 0.03 0.23 0.63 -0.51 4.01 4.40 1b4oA1 GLY 36 HA3 0.02 -0.03 0.31 -0.51 4.01 3.81 1b4oA1 GLY 37 H 0.01 0.05 0.06 -0.55 8.43 8.01 1b4oA1 GLY 37 HA2 0.01 0.20 0.56 -0.51 4.01 4.27 1b4oA1 GLY 37 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1b4oA1 GLY 38 H -0.01 0.11 -0.00 -0.55 8.43 7.98 1b4oA1 GLY 38 HA2 -0.02 0.16 0.47 -0.51 4.01 4.11 1b4oA1 GLY 38 HA3 -0.02 0.09 0.38 -0.51 4.01 3.95 1b4oA1 LYS 39 H -0.03 0.13 -0.17 -0.55 8.42 7.80 1b4oA1 LYS 39 HA -0.05 0.17 0.66 -0.75 4.32 4.34 1b4oA1 LYS 39 HB2 -0.02 -0.11 0.12 -0.04 1.87 1.81 1b4oA1 LYS 39 HB3 -0.04 0.08 0.04 -0.04 1.79 1.83 1b4oA1 LYS 39 HG2 -0.03 0.11 0.07 -0.04 1.46 1.58 1b4oA1 LYS 39 HG3 -0.02 -0.09 -0.27 -0.04 1.46 1.04 1b4oA1 LYS 39 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 1b4oA1 LYS 39 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1b4oA1 LYS 39 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1b4oA1 LYS 39 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1b4oA1 THR 40 H -0.09 0.18 0.03 -0.55 8.28 7.85 1b4oA1 THR 40 HA -0.22 0.26 0.67 -0.75 4.39 4.34 1b4oA1 THR 40 HB -0.19 -0.02 -0.08 -0.04 4.32 3.99 1b4oA1 THR 40 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 1b4oA1 GLY 41 H -0.73 0.31 0.23 -0.55 8.43 7.69 1b4oA1 GLY 41 HA2 -0.25 0.07 0.59 -0.51 4.01 3.91 1b4oA1 GLY 41 HA3 -0.76 0.03 0.34 -0.51 4.01 3.11 1b4oA1 ARG 42 H -0.14 0.16 0.20 -0.55 8.46 8.12 1b4oA1 ARG 42 HA -0.16 0.21 0.53 -0.75 4.34 4.17 1b4oA1 ARG 42 HB2 -0.08 -0.03 0.12 -0.04 1.90 1.87 1b4oA1 ARG 42 HB3 -0.09 0.01 0.04 -0.04 1.80 1.72 1b4oA1 ARG 42 HG2 -0.12 0.01 -0.01 -0.04 1.67 1.51 1b4oA1 ARG 42 HG3 -0.11 0.05 0.05 -0.04 1.67 1.62 1b4oA1 ARG 42 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 1b4oA1 ARG 42 HD3 -0.07 -0.00 0.00 -0.04 3.22 3.11 1b4oA1 GLY 43 H -0.18 0.23 0.31 -0.55 8.43 8.24 1b4oA1 GLY 43 HA2 -0.11 0.09 0.50 -0.51 4.01 3.98 1b4oA1 GLY 43 HA3 -0.22 0.03 0.38 -0.51 4.01 3.69 1b4oA1 ALA 44 H -0.24 0.16 0.16 -0.55 8.40 7.93 1b4oA1 ALA 44 HA -0.03 0.24 0.82 -0.75 4.34 4.61 1b4oA1 ALA 44 HB3 0.02 0.01 -0.06 -0.04 1.41 1.33 1b4oA1 VAL 45 H 0.09 0.41 0.06 -0.55 8.24 8.25 1b4oA1 VAL 45 HA 0.24 0.02 0.53 -0.75 4.13 4.17 1b4oA1 VAL 45 HB 0.36 0.05 -0.17 -0.04 2.12 2.32 1b4oA1 VAL 45 HG13 0.32 0.02 -0.10 -0.04 0.97 1.17 1b4oA1 VAL 45 HG23 0.16 0.01 -0.27 -0.04 0.95 0.81 1b4oA1 SER 46 H 0.25 0.07 0.02 -0.55 8.46 8.26 1b4oA1 SER 46 HA 0.11 0.25 0.58 -0.75 4.49 4.68 1b4oA1 SER 46 HB2 0.11 -0.02 0.07 -0.04 3.95 4.07 1b4oA1 SER 46 HB3 0.08 -0.13 0.17 -0.04 3.93 4.01 1b4oA1 GLU 47 H 0.09 -0.14 0.11 -0.55 8.60 8.11 1b4oA1 GLU 47 HA 0.04 0.23 0.63 -0.75 4.29 4.44 1b4oA1 GLU 47 HB2 0.02 0.05 0.00 -0.04 2.09 2.13 1b4oA1 GLU 47 HB3 0.03 0.19 -0.10 -0.04 1.99 2.06 1b4oA1 GLU 47 HG2 0.03 -0.10 -0.08 -0.04 2.34 2.15 1b4oA1 GLU 47 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1b4oA1 LYS 48 H 0.04 -0.02 0.16 -0.55 8.42 8.05 1b4oA1 LYS 48 HA 0.02 0.17 0.45 -0.75 4.32 4.21 1b4oA1 LYS 48 HB2 0.03 -0.07 0.16 -0.04 1.87 1.94 1b4oA1 LYS 48 HB3 0.02 0.09 0.04 -0.04 1.79 1.89 1b4oA1 LYS 48 HG2 0.00 0.07 0.03 -0.04 1.46 1.52 1b4oA1 LYS 48 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 1b4oA1 LYS 48 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1b4oA1 LYS 48 HD3 -0.01 0.04 0.02 -0.04 1.68 1.70 1b4oA1 LYS 48 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1b4oA1 LYS 48 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1b4oA1 ASP 49 H 0.09 -0.09 0.01 -0.55 8.40 7.87 1b4oA1 ASP 49 HA 0.03 0.15 0.53 -0.75 4.63 4.59 1b4oA1 ASP 49 HB2 0.18 -0.15 0.09 -0.04 2.71 2.78 1b4oA1 ASP 49 HB3 0.08 0.27 0.19 -0.04 2.70 3.19 1b4oA1 ALA 50 H 0.04 -0.03 -0.65 -0.55 8.40 7.21 1b4oA1 ALA 50 HA -0.04 0.04 0.31 -0.75 4.34 3.91 1b4oA1 ALA 50 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1b4oA1 PRO 51 HA -0.05 0.13 0.33 -0.51 4.44 4.34 1b4oA1 PRO 51 HB2 -0.09 -0.09 0.02 -0.04 2.28 2.08 1b4oA1 PRO 51 HB3 -0.09 0.11 -0.07 -0.04 2.02 1.93 1b4oA1 PRO 51 HG2 -0.17 -0.10 -0.02 -0.04 2.03 1.70 1b4oA1 PRO 51 HG3 -0.16 0.08 -0.17 -0.04 2.03 1.74 1b4oA1 PRO 51 HD2 -0.19 0.05 0.13 -0.04 3.68 3.62 1b4oA1 PRO 51 HD3 -0.13 0.26 0.17 -0.04 3.65 3.91 1b4oA1 LYS 52 H -0.05 0.14 0.15 -0.55 8.42 8.11 1b4oA1 LYS 52 HA -0.03 0.13 0.46 -0.75 4.32 4.13 1b4oA1 LYS 52 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.93 1b4oA1 LYS 52 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1b4oA1 LYS 52 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 1b4oA1 LYS 52 HG3 -0.02 0.03 0.07 -0.04 1.46 1.49 1b4oA1 LYS 52 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 1b4oA1 LYS 52 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1b4oA1 LYS 52 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1b4oA1 LYS 52 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 1b4oA1 GLU 53 H -0.05 0.11 -0.05 -0.55 8.60 8.06 1b4oA1 GLU 53 HA -0.03 0.03 0.34 -0.75 4.29 3.87 1b4oA1 GLU 53 HB2 -0.06 0.05 0.08 -0.04 2.09 2.12 1b4oA1 GLU 53 HB3 -0.04 0.06 0.01 -0.04 1.99 1.98 1b4oA1 GLU 53 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1b4oA1 GLU 53 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 1b4oA1 LEU 54 H -0.10 0.06 -0.24 -0.55 8.37 7.54 1b4oA1 LEU 54 HA -0.08 0.19 0.43 -0.75 4.35 4.14 1b4oA1 LEU 54 HB2 -0.25 -0.06 0.05 -0.04 1.64 1.34 1b4oA1 LEU 54 HB3 -0.18 0.05 -0.01 -0.04 1.64 1.46 1b4oA1 LEU 54 HG -0.14 0.07 -0.14 -0.04 1.64 1.39 1b4oA1 LEU 54 HD13 -0.17 0.01 0.04 -0.04 0.93 0.78 1b4oA1 LEU 54 HD23 -0.73 -0.03 -0.04 -0.04 0.89 0.06 1b4oA1 LEU 55 H -0.05 0.13 -0.36 -0.55 8.37 7.54 1b4oA1 LEU 55 HA -0.01 0.06 0.42 -0.75 4.35 4.06 1b4oA1 LEU 55 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1b4oA1 LEU 55 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1b4oA1 LEU 55 HG -0.04 0.11 0.00 -0.04 1.64 1.67 1b4oA1 LEU 55 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1b4oA1 LEU 55 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1b4oA1 GLN 56 H -0.02 0.27 -0.11 -0.55 8.47 8.07 1b4oA1 GLN 56 HA -0.00 0.02 0.39 -0.75 4.36 4.02 1b4oA1 GLN 56 HB2 -0.01 -0.00 0.14 -0.04 2.15 2.23 1b4oA1 GLN 56 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.96 1b4oA1 GLN 56 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1b4oA1 GLN 56 HG3 -0.01 0.06 0.04 -0.04 2.39 2.43 1b4oA1 GLN 56 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.93 1b4oA1 GLN 56 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1b4oA1 MET 57 H -0.01 0.30 0.00 -0.55 8.47 8.21 1b4oA1 MET 57 HA 0.00 0.19 0.79 -0.75 4.52 4.75 1b4oA1 MET 57 HB2 -0.01 0.05 0.14 -0.04 2.15 2.30 1b4oA1 MET 57 HB3 0.00 -0.07 -0.07 -0.04 2.03 1.86 1b4oA1 MET 57 HG2 0.00 -0.18 0.13 -0.04 2.63 2.53 1b4oA1 MET 57 HG3 -0.00 -0.02 0.00 -0.04 2.56 2.50 1b4oA1 MET 57 HE3 -0.00 0.02 0.06 -0.04 2.10 2.14 1b4oA1 LEU 58 H 0.01 0.35 0.08 -0.55 8.37 8.27 1b4oA1 LEU 58 HA 0.03 0.27 0.75 -0.75 4.35 4.65 1b4oA1 LEU 58 HB2 0.02 0.18 -0.01 -0.04 1.64 1.79 1b4oA1 LEU 58 HB3 0.03 -0.12 0.10 -0.04 1.64 1.61 1b4oA1 LEU 58 HG 0.05 0.12 0.09 -0.04 1.64 1.86 1b4oA1 LEU 58 HD13 0.04 -0.00 0.04 -0.04 0.93 0.97 1b4oA1 LEU 58 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.84 1b4oA1 GLU 59 H 0.04 0.03 0.01 -0.55 8.60 8.14 1b4oA1 GLU 59 HA 0.02 0.02 0.32 -0.75 4.29 3.90 1b4oA1 GLU 59 HB2 0.02 0.03 0.20 -0.04 2.09 2.29 1b4oA1 GLU 59 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1b4oA1 GLU 59 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 1b4oA1 GLU 59 HG3 0.03 0.04 -0.12 -0.04 2.34 2.25 1b4oA1 LYS 60 H 0.02 0.08 0.07 -0.55 8.42 8.03 1b4oA1 LYS 60 HA 0.01 0.05 0.29 -0.75 4.32 3.91 1b4oA1 LYS 60 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1b4oA1 LYS 60 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 1b4oA1 LYS 60 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1b4oA1 LYS 60 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1b4oA1 LYS 60 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1b4oA1 LYS 60 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1b4oA1 LYS 60 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1b4oA1 LYS 60 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1b4oA1 GLN 61 H 0.01 0.16 0.20 -0.55 8.47 8.29 1b4oA1 GLN 61 HA 0.01 0.08 0.73 -0.75 4.36 4.42 1b4oA1 GLN 61 HB2 0.00 0.17 0.06 -0.04 2.15 2.34 1b4oA1 GLN 61 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 1b4oA1 GLN 61 HG2 0.00 -0.05 -0.15 -0.04 2.40 2.17 1b4oA1 GLN 61 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 1b4oA1 GLN 61 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1b4oA1 GLN 61 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1b4oA1 LYS 62 H 0.00 0.17 0.07 -0.55 8.42 8.11 1b4oA1 LYS 62 HA 0.00 0.17 0.51 -0.75 4.32 4.25 1b4oA1 LYS 62 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1b4oA1 LYS 62 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1b4oA1 LYS 62 HG2 0.00 0.01 -0.12 -0.04 1.46 1.32 1b4oA1 LYS 62 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1b4oA1 LYS 62 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1b4oA1 LYS 62 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1b4oA1 LYS 62 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1b4oA1 LYS 62 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88