============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -2.797 4.815 7.086 -99.200 -91.000 TYR 24 0.840 -5.846 2.218 -3.934 -99.200 -91.000 TRP 28 1.040 -0.212 -7.515 -6.988 -99.200 -91.000 TRP6 28 1.020 -0.724 -5.248 -6.614 -99.200 -91.000 PHE 32 1.000 1.687 -15.875 1.899 -99.200 -91.000 TYR 54 0.840 -4.829 -14.823 -8.395 -99.200 -91.000 HIS 68 0.900 0.719 -2.553 4.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ljzA2 ILE 1 HA 0.01 -0.12 0.22 -0.75 4.18 3.53 1ljzA2 ILE 1 HB 0.02 -0.03 -0.08 -0.04 1.89 1.76 1ljzA2 ILE 1 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 1ljzA2 ILE 1 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.10 1ljzA2 ILE 1 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 1ljzA2 ILE 1 HD13 0.02 0.03 -0.06 -0.04 0.88 0.83 1ljzA2 VAL 2 H 0.01 -0.05 0.17 -0.55 8.24 7.82 1ljzA2 VAL 2 HA -0.00 0.25 0.87 -0.75 4.13 4.50 1ljzA2 VAL 2 HB 0.01 -0.27 0.14 -0.04 2.12 1.95 1ljzA2 VAL 2 HG13 -0.03 0.07 -0.02 -0.04 0.97 0.95 1ljzA2 VAL 2 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1ljzA2 CYS 3 H -0.01 0.87 0.31 -0.55 8.50 9.12 1ljzA2 CYS 3 HA 0.05 -0.07 0.71 -0.75 4.58 4.51 1ljzA2 CYS 3 HB2 0.01 0.04 -0.54 -0.04 2.97 2.44 1ljzA2 CYS 3 HB3 0.00 -0.03 -0.26 -0.04 2.97 2.64 1ljzA2 HIS 4 H 0.15 -0.03 0.10 -0.55 8.41 8.08 1ljzA2 HIS 4 HA -0.03 0.25 0.62 -0.75 4.63 4.71 1ljzA2 HIS 4 HB2 -0.04 -0.14 -0.11 -0.04 3.26 2.93 1ljzA2 HIS 4 HB3 -0.03 0.06 -0.07 -0.04 3.20 3.12 1ljzA2 HIS 4 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.90 1ljzA2 HIS 4 HE1 -0.02 0.08 0.03 -0.04 7.75 7.80 1ljzA2 THR 5 H 0.07 0.57 0.22 -0.55 8.28 8.58 1ljzA2 THR 5 HA -0.01 0.21 0.44 -0.75 4.39 4.28 1ljzA2 THR 5 HB -0.01 0.10 -0.52 -0.04 4.32 3.85 1ljzA2 THR 5 HG23 -0.00 -0.09 -0.20 -0.04 1.22 0.89 1ljzA2 THR 6 H 0.01 0.19 0.21 -0.55 8.28 8.14 1ljzA2 THR 6 HA 0.05 0.10 0.53 -0.75 4.39 4.32 1ljzA2 THR 6 HB 0.01 0.11 0.05 -0.04 4.32 4.44 1ljzA2 THR 6 HG23 -0.01 0.02 0.17 -0.04 1.22 1.35 1ljzA2 ALA 7 H 0.01 -0.03 -0.03 -0.55 8.40 7.81 1ljzA2 ALA 7 HA 0.01 -0.12 0.36 -0.75 4.34 3.83 1ljzA2 ALA 7 HB3 -0.00 -0.02 -0.12 -0.04 1.41 1.23 1ljzA2 THR 8 H 0.01 0.07 0.08 -0.55 8.28 7.89 1ljzA2 THR 8 HA 0.01 0.02 0.27 -0.75 4.39 3.94 1ljzA2 THR 8 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 1ljzA2 THR 8 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 1ljzA2 SER 9 H 0.00 -0.11 -0.89 -0.55 8.46 6.92 1ljzA2 SER 9 HA 0.00 0.12 0.91 -0.75 4.49 4.78 1ljzA2 SER 9 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 1ljzA2 SER 9 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1ljzA2 PRO 10 HA 0.01 0.12 0.79 -0.51 4.44 4.85 1ljzA2 PRO 10 HB2 0.00 0.04 0.12 -0.04 2.28 2.41 1ljzA2 PRO 10 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.00 1ljzA2 PRO 10 HG2 -0.01 0.16 -0.12 -0.04 2.03 2.02 1ljzA2 PRO 10 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1ljzA2 PRO 10 HD2 -0.00 0.03 0.11 -0.04 3.68 3.77 1ljzA2 PRO 10 HD3 -0.00 0.00 0.17 -0.04 3.65 3.78 1ljzA2 ILE 11 H 0.02 -0.04 0.22 -0.55 8.25 7.91 1ljzA2 ILE 11 HA 0.04 0.15 0.74 -0.75 4.18 4.35 1ljzA2 ILE 11 HB 0.07 -0.02 0.16 -0.04 1.89 2.05 1ljzA2 ILE 11 HG12 0.09 -0.02 0.18 -0.04 1.49 1.71 1ljzA2 ILE 11 HG13 0.02 -0.04 0.22 -0.04 1.21 1.37 1ljzA2 ILE 11 HG23 0.15 -0.07 0.05 -0.04 0.93 1.02 1ljzA2 ILE 11 HD13 -0.06 -0.02 0.05 -0.04 0.88 0.81 1ljzA2 SER 12 H 0.01 0.15 -0.17 -0.55 8.46 7.90 1ljzA2 SER 12 HA -0.05 0.20 0.75 -0.75 4.49 4.63 1ljzA2 SER 12 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 1ljzA2 SER 12 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.82 1ljzA2 ALA 13 H -0.07 0.13 0.01 -0.55 8.40 7.92 1ljzA2 ALA 13 HA -0.15 0.21 0.68 -0.75 4.34 4.32 1ljzA2 ALA 13 HB3 -0.25 -0.01 -0.04 -0.04 1.41 1.06 1ljzA2 VAL 14 H -0.04 0.43 0.15 -0.55 8.24 8.22 1ljzA2 VAL 14 HA -0.03 0.18 0.89 -0.75 4.13 4.41 1ljzA2 VAL 14 HB -0.01 -0.07 0.22 -0.04 2.12 2.22 1ljzA2 VAL 14 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 1ljzA2 VAL 14 HG23 -0.00 0.07 -0.09 -0.04 0.95 0.88 1ljzA2 THR 15 H -0.00 0.13 0.19 -0.55 8.28 8.05 1ljzA2 THR 15 HA -0.00 0.15 1.05 -0.75 4.39 4.83 1ljzA2 THR 15 HB -0.00 -0.08 -0.05 -0.04 4.32 4.14 1ljzA2 THR 15 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1ljzA2 CYS 16 H 0.01 0.51 0.10 -0.55 8.50 8.58 1ljzA2 CYS 16 HA 0.02 0.06 0.68 -0.75 4.58 4.59 1ljzA2 CYS 16 HB2 0.02 0.04 0.16 -0.04 2.97 3.15 1ljzA2 CYS 16 HB3 0.03 0.45 0.14 -0.04 2.97 3.55 1ljzA2 PRO 17 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1ljzA2 PRO 17 HB2 0.01 -0.03 0.06 -0.04 2.28 2.29 1ljzA2 PRO 17 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1ljzA2 PRO 17 HG2 0.01 -0.05 0.11 -0.04 2.03 2.06 1ljzA2 PRO 17 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 1ljzA2 PRO 17 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 1ljzA2 PRO 17 HD3 0.02 0.55 0.48 -0.04 3.65 4.65 1ljzA2 PRO 18 HA 0.01 0.07 0.34 -0.51 4.44 4.35 1ljzA2 PRO 18 HB2 0.02 -0.14 0.07 -0.04 2.28 2.18 1ljzA2 PRO 18 HB3 0.01 0.00 0.15 -0.04 2.02 2.15 1ljzA2 PRO 18 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1ljzA2 PRO 18 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1ljzA2 PRO 18 HD2 0.02 0.19 0.07 -0.04 3.68 3.92 1ljzA2 PRO 18 HD3 0.02 0.09 0.21 -0.04 3.65 3.92 1ljzA2 GLY 19 H 0.01 0.08 0.10 -0.55 8.43 8.07 1ljzA2 GLY 19 HA2 0.01 0.17 0.38 -0.51 4.01 4.06 1ljzA2 GLY 19 HA3 0.01 -0.03 0.30 -0.51 4.01 3.79 1ljzA2 GLU 20 H 0.02 -0.03 -0.56 -0.55 8.60 7.48 1ljzA2 GLU 20 HA 0.03 0.05 0.43 -0.75 4.29 4.05 1ljzA2 GLU 20 HB2 0.04 0.02 -0.06 -0.04 2.09 2.05 1ljzA2 GLU 20 HB3 0.06 0.05 -0.60 -0.04 1.99 1.46 1ljzA2 GLU 20 HG2 0.02 -0.23 -0.17 -0.04 2.34 1.92 1ljzA2 GLU 20 HG3 0.02 -0.04 -0.20 -0.04 2.34 2.07 1ljzA2 ASN 21 H 0.03 0.17 0.20 -0.55 8.53 8.39 1ljzA2 ASN 21 HA 0.04 0.19 0.77 -0.75 4.76 5.00 1ljzA2 ASN 21 HB2 0.02 -0.06 -0.02 -0.04 2.88 2.78 1ljzA2 ASN 21 HB3 0.02 0.07 0.07 -0.04 2.79 2.91 1ljzA2 ASN 21 HD21 0.02 0.01 -0.15 -0.04 7.03 6.87 1ljzA2 ASN 21 HD22 0.02 0.13 -0.11 -0.04 7.74 7.74 1ljzA2 LEU 22 H 0.05 0.24 0.14 -0.55 8.37 8.25 1ljzA2 LEU 22 HA 0.05 0.24 0.90 -0.75 4.35 4.78 1ljzA2 LEU 22 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 1ljzA2 LEU 22 HB3 0.08 -0.17 -0.09 -0.04 1.64 1.42 1ljzA2 LEU 22 HG 0.04 0.20 -0.35 -0.04 1.64 1.49 1ljzA2 LEU 22 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 1ljzA2 LEU 22 HD23 0.04 -0.03 -0.18 -0.04 0.89 0.68 1ljzA2 CYS 23 H 0.05 0.34 0.32 -0.55 8.50 8.65 1ljzA2 CYS 23 HA 0.04 0.19 0.72 -0.75 4.58 4.78 1ljzA2 CYS 23 HB2 0.02 -0.07 0.07 -0.04 2.97 2.95 1ljzA2 CYS 23 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.94 1ljzA2 TYR 24 H -0.15 0.37 0.17 -0.55 8.29 8.12 1ljzA2 TYR 24 HA 0.03 0.36 1.04 -0.75 4.56 5.24 1ljzA2 TYR 24 HB2 0.05 -0.02 -0.18 -0.04 3.06 2.86 1ljzA2 TYR 24 HB3 0.04 -0.01 -0.16 -0.04 2.98 2.80 1ljzA2 TYR 24 HD2 0.06 -0.02 -0.25 -0.04 7.15 6.90 1ljzA2 TYR 24 HE2 0.07 -0.01 -0.19 -0.04 6.85 6.68 1ljzA2 ARG 25 H 0.17 0.37 -0.00 -0.55 8.46 8.44 1ljzA2 ARG 25 HA -0.01 0.20 0.92 -0.75 4.34 4.70 1ljzA2 ARG 25 HB2 0.04 0.06 0.22 -0.04 1.90 2.18 1ljzA2 ARG 25 HB3 0.03 -0.05 0.12 -0.04 1.80 1.86 1ljzA2 ARG 25 HG2 -0.03 0.02 -0.30 -0.04 1.67 1.32 1ljzA2 ARG 25 HG3 -0.01 0.07 -0.11 -0.04 1.67 1.58 1ljzA2 ARG 25 HD2 0.01 -0.08 -0.98 -0.04 3.22 2.13 1ljzA2 ARG 25 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 1ljzA2 LYS 26 H 0.28 0.35 0.01 -0.55 8.42 8.51 1ljzA2 LYS 26 HA 0.28 0.04 0.59 -0.75 4.32 4.48 1ljzA2 LYS 26 HB2 0.59 0.14 0.12 -0.04 1.87 2.69 1ljzA2 LYS 26 HB3 0.57 -0.08 -0.08 -0.04 1.79 2.17 1ljzA2 LYS 26 HG2 0.23 0.03 0.00 -0.04 1.46 1.67 1ljzA2 LYS 26 HG3 0.09 -0.03 -0.07 -0.04 1.46 1.41 1ljzA2 LYS 26 HD2 0.36 -0.01 -0.09 -0.04 1.69 1.91 1ljzA2 LYS 26 HD3 0.02 0.00 -0.07 -0.04 1.68 1.59 1ljzA2 LYS 26 HE2 0.56 0.02 -0.10 -0.04 2.99 3.43 1ljzA2 LYS 26 HE3 0.48 -0.03 -0.11 -0.04 2.99 3.28 1ljzA2 MET 27 H 0.34 0.15 0.25 -0.55 8.47 8.67 1ljzA2 MET 27 HA -0.35 0.13 0.56 -0.75 4.52 4.10 1ljzA2 MET 27 HB2 -0.06 0.08 -0.13 -0.04 2.15 2.00 1ljzA2 MET 27 HB3 0.05 -0.08 0.18 -0.04 2.03 2.14 1ljzA2 MET 27 HG2 -0.19 -0.12 0.21 -0.04 2.63 2.49 1ljzA2 MET 27 HG3 -0.16 -0.04 0.02 -0.04 2.56 2.33 1ljzA2 MET 27 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.95 1ljzA2 TRP 28 H -0.50 0.28 0.18 -0.55 7.97 7.38 1ljzA2 TRP 28 HA 0.05 0.26 0.76 -0.75 4.62 4.93 1ljzA2 TRP 28 HB2 -0.01 -0.06 0.22 -0.04 3.23 3.34 1ljzA2 TRP 28 HB3 0.04 0.11 -0.02 -0.04 3.23 3.32 1ljzA2 TRP 28 HD1 -0.03 0.03 0.11 -0.04 7.22 7.28 1ljzA2 TRP 28 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 1ljzA2 TRP 28 HE3 0.03 0.01 -0.48 -0.04 7.59 7.11 1ljzA2 TRP 28 HZ2 0.00 0.03 -0.10 -0.04 7.44 7.33 1ljzA2 TRP 28 HZ3 0.05 -0.00 -0.23 -0.04 7.13 6.90 1ljzA2 TRP 28 HH2 0.03 0.03 -0.15 -0.04 7.19 7.05 1ljzA2 CYS 29 H 0.48 0.23 0.19 -0.55 8.50 8.85 1ljzA2 CYS 29 HA -0.00 0.15 1.27 -0.75 4.58 5.25 1ljzA2 CYS 29 HB2 0.04 -0.06 0.08 -0.04 2.97 2.99 1ljzA2 CYS 29 HB3 -0.03 0.12 0.02 -0.04 2.97 3.04 1ljzA2 ASP 30 H -0.05 0.33 0.33 -0.55 8.40 8.46 1ljzA2 ASP 30 HA 0.02 0.19 0.89 -0.75 4.63 4.97 1ljzA2 ASP 30 HB2 -0.24 -0.09 -0.15 -0.04 2.71 2.18 1ljzA2 ASP 30 HB3 -0.09 0.05 0.09 -0.04 2.70 2.72 1ljzA2 ALA 31 H 0.03 0.19 -0.01 -0.55 8.40 8.06 1ljzA2 ALA 31 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1ljzA2 ALA 31 HB3 0.03 0.01 0.17 -0.04 1.41 1.58 1ljzA2 PHE 32 H 0.15 0.62 -0.41 -0.55 8.34 8.15 1ljzA2 PHE 32 HA -0.02 0.33 -0.14 -0.75 4.62 4.03 1ljzA2 PHE 32 HB2 -0.04 -0.26 -0.81 -0.04 3.15 2.00 1ljzA2 PHE 32 HB3 -0.02 0.00 -0.23 -0.04 3.06 2.77 1ljzA2 PHE 32 HD2 -0.01 0.18 -0.16 -0.04 7.28 7.25 1ljzA2 PHE 32 HE2 -0.00 0.03 -0.00 -0.04 7.38 7.37 1ljzA2 PHE 32 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 1ljzA2 CYS 33 H 0.08 -0.13 -0.27 -0.55 8.50 7.64 1ljzA2 CYS 33 HA -0.05 0.19 0.35 -0.75 4.58 4.32 1ljzA2 CYS 33 HB2 -0.04 0.08 -0.02 -0.04 2.97 2.95 1ljzA2 CYS 33 HB3 -0.03 0.02 0.02 -0.04 2.97 2.94 1ljzA2 SER 34 H 0.01 -0.37 -0.70 -0.55 8.46 6.86 1ljzA2 SER 34 HA -0.02 0.17 0.63 -0.75 4.49 4.52 1ljzA2 SER 34 HB2 0.01 -0.23 0.12 -0.04 3.95 3.81 1ljzA2 SER 34 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1ljzA2 SER 35 H 0.02 -0.33 0.32 -0.55 8.46 7.91 1ljzA2 SER 35 HA -0.03 0.21 0.80 -0.75 4.49 4.71 1ljzA2 SER 35 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 1ljzA2 SER 35 HB3 -0.00 0.04 -0.14 -0.04 3.93 3.79 1ljzA2 ARG 36 H 0.04 -0.15 0.16 -0.55 8.46 7.96 1ljzA2 ARG 36 HA 0.08 0.16 0.53 -0.75 4.34 4.35 1ljzA2 ARG 36 HB2 0.03 -0.09 0.27 -0.04 1.90 2.07 1ljzA2 ARG 36 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1ljzA2 ARG 36 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1ljzA2 ARG 36 HG3 0.02 -0.08 0.13 -0.04 1.67 1.69 1ljzA2 ARG 36 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1ljzA2 ARG 36 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1ljzA2 GLY 37 H 0.05 0.29 0.15 -0.55 8.43 8.37 1ljzA2 GLY 37 HA2 0.09 0.24 0.63 -0.51 4.01 4.45 1ljzA2 GLY 37 HA3 -0.10 0.08 0.32 -0.51 4.01 3.80 1ljzA2 LYS 38 H -0.31 0.22 0.16 -0.55 8.42 7.93 1ljzA2 LYS 38 HA -0.09 -0.25 0.95 -0.75 4.32 4.18 1ljzA2 LYS 38 HB2 -0.27 -0.03 0.15 -0.04 1.87 1.69 1ljzA2 LYS 38 HB3 -0.18 0.13 0.03 -0.04 1.79 1.74 1ljzA2 LYS 38 HG2 -0.01 0.08 0.09 -0.04 1.46 1.58 1ljzA2 LYS 38 HG3 0.02 -0.12 0.27 -0.04 1.46 1.60 1ljzA2 LYS 38 HD2 0.26 0.04 -0.06 -0.04 1.69 1.89 1ljzA2 LYS 38 HD3 -0.04 -0.14 -0.09 -0.04 1.68 1.38 1ljzA2 LYS 38 HE2 -0.11 0.03 -0.01 -0.04 2.99 2.87 1ljzA2 LYS 38 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1ljzA2 VAL 39 H -0.38 0.12 -0.14 -0.55 8.24 7.29 1ljzA2 VAL 39 HA -0.49 0.10 0.38 -0.75 4.13 3.37 1ljzA2 VAL 39 HB -2.13 -0.26 -0.04 -0.04 2.12 -0.35 1ljzA2 VAL 39 HG13 -1.40 0.02 -0.14 -0.04 0.97 -0.58 1ljzA2 VAL 39 HG23 -0.62 -0.03 -0.39 -0.04 0.95 -0.13 1ljzA2 VAL 40 H -0.46 0.17 0.15 -0.55 8.24 7.56 1ljzA2 VAL 40 HA -0.37 0.41 0.95 -0.75 4.13 4.36 1ljzA2 VAL 40 HB -0.64 -0.04 0.08 -0.04 2.12 1.48 1ljzA2 VAL 40 HG13 -0.65 -0.00 -0.10 -0.04 0.97 0.18 1ljzA2 VAL 40 HG23 -0.31 0.00 -0.30 -0.04 0.95 0.30 1ljzA2 GLU 41 H -0.15 0.69 0.15 -0.55 8.60 8.74 1ljzA2 GLU 41 HA -0.08 0.09 0.81 -0.75 4.29 4.35 1ljzA2 GLU 41 HB2 0.19 0.00 -0.11 -0.04 2.09 2.14 1ljzA2 GLU 41 HB3 0.07 0.03 0.01 -0.04 1.99 2.06 1ljzA2 GLU 41 HG2 0.01 0.07 -0.16 -0.04 2.34 2.22 1ljzA2 GLU 41 HG3 0.52 -0.00 -0.14 -0.04 2.34 2.68 1ljzA2 LEU 42 H -0.05 0.06 0.13 -0.55 8.37 7.96 1ljzA2 LEU 42 HA -0.27 0.33 1.04 -0.75 4.35 4.69 1ljzA2 LEU 42 HB2 -0.02 -0.16 -0.23 -0.04 1.64 1.19 1ljzA2 LEU 42 HB3 -0.06 0.32 0.02 -0.04 1.64 1.87 1ljzA2 LEU 42 HG 0.02 -0.14 -0.08 -0.04 1.64 1.39 1ljzA2 LEU 42 HD13 0.15 0.01 -0.02 -0.04 0.93 1.03 1ljzA2 LEU 42 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.55 1ljzA2 GLY 43 H -1.00 0.46 0.28 -0.55 8.43 7.64 1ljzA2 GLY 43 HA2 -0.16 0.21 0.65 -0.51 4.01 4.19 1ljzA2 GLY 43 HA3 -0.34 -0.06 0.30 -0.51 4.01 3.40 1ljzA2 CYS 44 H 0.26 0.18 0.05 -0.55 8.50 8.44 1ljzA2 CYS 44 HA 0.16 0.18 0.67 -0.75 4.58 4.84 1ljzA2 CYS 44 HB2 0.04 -0.01 -0.35 -0.04 2.97 2.61 1ljzA2 CYS 44 HB3 0.08 -0.02 -0.02 -0.04 2.97 2.97 1ljzA2 ALA 45 H 0.28 0.77 0.15 -0.55 8.40 9.05 1ljzA2 ALA 45 HA 0.06 0.20 0.85 -0.75 4.34 4.70 1ljzA2 ALA 45 HB3 -0.06 -0.01 -0.07 -0.04 1.41 1.23 1ljzA2 ALA 46 H 0.00 0.04 0.12 -0.55 8.40 8.02 1ljzA2 ALA 46 HA 0.03 0.18 0.95 -0.75 4.34 4.75 1ljzA2 ALA 46 HB3 0.01 0.03 -0.09 -0.04 1.41 1.31 1ljzA2 THR 47 H -0.01 -0.09 -0.01 -0.55 8.28 7.62 1ljzA2 THR 47 HA 0.00 0.18 0.68 -0.75 4.39 4.50 1ljzA2 THR 47 HB -0.01 0.03 0.11 -0.04 4.32 4.41 1ljzA2 THR 47 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 1ljzA2 CYS 48 H 0.01 0.13 -0.09 -0.55 8.50 8.00 1ljzA2 CYS 48 HA -0.05 -0.00 0.28 -0.75 4.58 4.06 1ljzA2 CYS 48 HB2 0.02 -0.04 0.04 -0.04 2.97 2.96 1ljzA2 CYS 48 HB3 0.01 0.05 -0.10 -0.04 2.97 2.89 1ljzA2 PRO 49 HA -0.03 0.11 0.62 -0.51 4.44 4.63 1ljzA2 PRO 49 HB2 -0.04 0.09 -0.03 -0.04 2.28 2.25 1ljzA2 PRO 49 HB3 -0.05 0.03 0.08 -0.04 2.02 2.03 1ljzA2 PRO 49 HG2 -0.05 0.03 -0.04 -0.04 2.03 1.93 1ljzA2 PRO 49 HG3 -0.11 0.00 0.02 -0.04 2.03 1.90 1ljzA2 PRO 49 HD2 -0.05 0.07 0.13 -0.04 3.68 3.79 1ljzA2 PRO 49 HD3 -0.11 0.05 0.13 -0.04 3.65 3.67 1ljzA2 SER 50 H -0.02 0.09 0.14 -0.55 8.46 8.12 1ljzA2 SER 50 HA 0.00 0.05 0.43 -0.75 4.49 4.21 1ljzA2 SER 50 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.95 1ljzA2 SER 50 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 1ljzA2 LYS 51 H 0.02 0.11 0.22 -0.55 8.42 8.21 1ljzA2 LYS 51 HA 0.03 0.06 0.67 -0.75 4.32 4.33 1ljzA2 LYS 51 HB2 0.09 0.13 -0.01 -0.04 1.87 2.04 1ljzA2 LYS 51 HB3 0.07 -0.05 -0.04 -0.04 1.79 1.73 1ljzA2 LYS 51 HG2 0.06 -0.14 0.11 -0.04 1.46 1.45 1ljzA2 LYS 51 HG3 0.03 -0.05 0.18 -0.04 1.46 1.58 1ljzA2 LYS 51 HD2 0.01 -0.14 0.08 -0.04 1.69 1.60 1ljzA2 LYS 51 HD3 0.03 0.35 -0.23 -0.04 1.68 1.78 1ljzA2 LYS 51 HE2 0.03 -0.09 0.05 -0.04 2.99 2.94 1ljzA2 LYS 51 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 1ljzA2 LYS 52 H 0.06 0.04 0.16 -0.55 8.42 8.13 1ljzA2 LYS 52 HA -0.07 0.16 0.45 -0.75 4.32 4.11 1ljzA2 LYS 52 HB2 0.13 -0.02 0.14 -0.04 1.87 2.08 1ljzA2 LYS 52 HB3 -0.35 -0.11 0.10 -0.04 1.79 1.39 1ljzA2 LYS 52 HG2 -0.13 0.04 0.09 -0.04 1.46 1.42 1ljzA2 LYS 52 HG3 -0.02 0.04 0.02 -0.04 1.46 1.47 1ljzA2 LYS 52 HD2 0.22 -0.02 0.02 -0.04 1.69 1.88 1ljzA2 LYS 52 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 1ljzA2 LYS 52 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 1ljzA2 LYS 52 HE3 0.30 -0.05 0.02 -0.04 2.99 3.21 1ljzA2 PRO 53 HA -0.09 0.14 0.39 -0.51 4.44 4.37 1ljzA2 PRO 53 HB2 -0.32 0.02 -0.02 -0.04 2.28 1.91 1ljzA2 PRO 53 HB3 -0.12 0.05 0.13 -0.04 2.02 2.03 1ljzA2 PRO 53 HG2 -0.27 0.04 0.08 -0.04 2.03 1.83 1ljzA2 PRO 53 HG3 -0.15 0.07 0.10 -0.04 2.03 2.01 1ljzA2 PRO 53 HD2 -0.67 0.06 0.18 -0.04 3.68 3.22 1ljzA2 PRO 53 HD3 -0.20 0.15 0.23 -0.04 3.65 3.78 1ljzA2 TYR 54 H -0.34 -0.02 -0.57 -0.55 8.29 6.81 1ljzA2 TYR 54 HA 0.07 0.27 0.79 -0.75 4.56 4.93 1ljzA2 TYR 54 HB2 0.09 -0.04 0.11 -0.04 3.06 3.18 1ljzA2 TYR 54 HB3 0.06 0.07 -0.07 -0.04 2.98 3.00 1ljzA2 TYR 54 HD2 0.07 0.06 -0.22 -0.04 7.15 7.02 1ljzA2 TYR 54 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1ljzA2 GLU 55 H 0.16 0.51 -0.21 -0.55 8.60 8.52 1ljzA2 GLU 55 HA 0.28 0.16 1.03 -0.75 4.29 5.00 1ljzA2 GLU 55 HB2 0.17 -0.21 0.19 -0.04 2.09 2.19 1ljzA2 GLU 55 HB3 0.26 0.20 0.15 -0.04 1.99 2.55 1ljzA2 GLU 55 HG2 0.41 0.02 -0.02 -0.04 2.34 2.71 1ljzA2 GLU 55 HG3 0.45 -0.15 -0.12 -0.04 2.34 2.48 1ljzA2 GLU 56 H 0.17 0.36 0.06 -0.55 8.60 8.64 1ljzA2 GLU 56 HA 0.08 0.15 0.95 -0.75 4.29 4.72 1ljzA2 GLU 56 HB2 0.06 -0.02 -0.06 -0.04 2.09 2.02 1ljzA2 GLU 56 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 1ljzA2 GLU 56 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 1ljzA2 GLU 56 HG3 0.05 0.03 -0.00 -0.04 2.34 2.37 1ljzA2 VAL 57 H 0.08 0.21 0.03 -0.55 8.24 8.01 1ljzA2 VAL 57 HA 0.15 0.36 0.77 -0.75 4.13 4.65 1ljzA2 VAL 57 HB 0.11 -0.05 -0.11 -0.04 2.12 2.03 1ljzA2 VAL 57 HG13 0.05 0.02 0.10 -0.04 0.97 1.10 1ljzA2 VAL 57 HG23 0.08 -0.00 -0.15 -0.04 0.95 0.83 1ljzA2 THR 58 H 0.09 0.47 0.02 -0.55 8.28 8.30 1ljzA2 THR 58 HA 0.05 0.11 0.73 -0.75 4.39 4.52 1ljzA2 THR 58 HB 0.03 0.04 0.10 -0.04 4.32 4.45 1ljzA2 THR 58 HG23 0.02 0.02 -0.02 -0.04 1.22 1.21 1ljzA2 CYS 59 H 0.06 0.19 0.22 -0.55 8.50 8.41 1ljzA2 CYS 59 HA 0.10 0.34 1.03 -0.75 4.58 5.30 1ljzA2 CYS 59 HB2 0.06 -0.00 0.07 -0.04 2.97 3.06 1ljzA2 CYS 59 HB3 0.06 0.03 -0.14 -0.04 2.97 2.88 1ljzA2 CYS 60 H 0.06 0.90 0.30 -0.55 8.50 9.22 1ljzA2 CYS 60 HA 0.03 0.13 0.77 -0.75 4.58 4.75 1ljzA2 CYS 60 HB2 0.02 -0.13 0.14 -0.04 2.97 2.96 1ljzA2 CYS 60 HB3 0.02 0.07 -0.13 -0.04 2.97 2.89 1ljzA2 SER 61 H 0.02 0.16 0.12 -0.55 8.46 8.21 1ljzA2 SER 61 HA 0.03 0.27 1.00 -0.75 4.49 5.04 1ljzA2 SER 61 HB2 0.02 -0.03 -0.10 -0.04 3.95 3.80 1ljzA2 SER 61 HB3 0.02 -0.01 0.14 -0.04 3.93 4.03 1ljzA2 THR 62 H 0.02 0.13 0.01 -0.55 8.28 7.89 1ljzA2 THR 62 HA 0.02 0.20 0.99 -0.75 4.39 4.85 1ljzA2 THR 62 HB 0.01 0.05 0.05 -0.04 4.32 4.40 1ljzA2 THR 62 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1ljzA2 ASP 63 H 0.02 0.12 0.17 -0.55 8.40 8.16 1ljzA2 ASP 63 HA 0.02 0.03 0.47 -0.75 4.63 4.40 1ljzA2 ASP 63 HB2 0.02 0.05 0.08 -0.04 2.71 2.81 1ljzA2 ASP 63 HB3 0.01 0.04 0.03 -0.04 2.70 2.75 1ljzA2 LYS 64 H 0.04 0.03 -0.38 -0.55 8.42 7.55 1ljzA2 LYS 64 HA 0.24 -0.14 0.20 -0.75 4.32 3.87 1ljzA2 LYS 64 HB2 0.05 -0.04 -0.33 -0.04 1.87 1.51 1ljzA2 LYS 64 HB3 0.27 0.08 0.16 -0.04 1.79 2.26 1ljzA2 LYS 64 HG2 -0.32 0.06 -0.03 -0.04 1.46 1.13 1ljzA2 LYS 64 HG3 -0.38 -0.04 -0.09 -0.04 1.46 0.90 1ljzA2 LYS 64 HD2 -0.15 0.02 -0.11 -0.04 1.69 1.41 1ljzA2 LYS 64 HD3 -0.04 -0.09 -0.10 -0.04 1.68 1.41 1ljzA2 LYS 64 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1ljzA2 LYS 64 HE3 -0.18 0.04 -0.06 -0.04 2.99 2.75 1ljzA2 CYS 65 H 0.06 0.30 -0.25 -0.55 8.50 8.07 1ljzA2 CYS 65 HA -0.01 0.18 0.64 -0.75 4.58 4.64 1ljzA2 CYS 65 HB2 0.00 -0.06 0.13 -0.04 2.97 3.00 1ljzA2 CYS 65 HB3 0.02 0.08 -0.05 -0.04 2.97 2.97 1ljzA2 ASN 66 H 0.02 -0.11 -0.32 -0.55 8.53 7.57 1ljzA2 ASN 66 HA -0.06 0.30 0.77 -0.75 4.76 5.02 1ljzA2 ASN 66 HB2 -0.10 0.08 0.05 -0.04 2.88 2.86 1ljzA2 ASN 66 HB3 -0.05 -0.03 -0.29 -0.04 2.79 2.38 1ljzA2 ASN 66 HD21 -0.17 -0.18 0.02 -0.04 7.03 6.66 1ljzA2 ASN 66 HD22 -0.03 0.62 -0.08 -0.04 7.74 8.20 1ljzA2 PRO 67 HA -0.30 0.06 0.51 -0.51 4.44 4.20 1ljzA2 PRO 67 HB2 -0.27 0.02 -0.06 -0.04 2.28 1.93 1ljzA2 PRO 67 HB3 -0.75 0.06 -0.02 -0.04 2.02 1.27 1ljzA2 PRO 67 HG2 -0.15 -0.02 -0.12 -0.04 2.03 1.70 1ljzA2 PRO 67 HG3 -0.20 0.09 -0.06 -0.04 2.03 1.81 1ljzA2 PRO 67 HD2 -0.12 0.22 -0.14 -0.04 3.68 3.60 1ljzA2 PRO 67 HD3 -0.23 0.04 -0.61 -0.04 3.65 2.81 1ljzA2 HIS 68 H -0.23 0.13 0.05 -0.55 8.41 7.81 1ljzA2 HIS 68 HA -0.08 0.34 0.94 -0.75 4.63 5.08 1ljzA2 HIS 68 HB2 -0.09 -0.02 0.02 -0.04 3.26 3.14 1ljzA2 HIS 68 HB3 -0.08 0.09 -0.08 -0.04 3.20 3.08 1ljzA2 HIS 68 HD2 -0.09 -0.10 -0.04 -0.04 6.97 6.70 1ljzA2 HIS 68 HE1 -0.04 0.06 0.00 -0.04 7.75 7.73 1ljzA2 PRO 69 HA -0.05 0.10 0.31 -0.51 4.44 4.30 1ljzA2 PRO 69 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.19 1ljzA2 PRO 69 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 1ljzA2 PRO 69 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 1ljzA2 PRO 69 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 1ljzA2 PRO 69 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 1ljzA2 PRO 69 HD3 -0.01 0.24 0.15 -0.04 3.65 3.99 1ljzA2 LYS 70 H 0.02 0.09 -0.20 -0.55 8.42 7.77 1ljzA2 LYS 70 HA -0.04 0.13 0.47 -0.75 4.32 4.12 1ljzA2 LYS 70 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 1ljzA2 LYS 70 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 1ljzA2 LYS 70 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1ljzA2 LYS 70 HG3 -0.02 0.03 -0.13 -0.04 1.46 1.29 1ljzA2 LYS 70 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 1ljzA2 LYS 70 HD3 -0.04 0.05 0.13 -0.04 1.68 1.78 1ljzA2 LYS 70 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.83 1ljzA2 LYS 70 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1ljzA2 GLN 71 H -0.23 0.10 -0.09 -0.55 8.47 7.71 1ljzA2 GLN 71 HA -0.12 0.20 0.79 -0.75 4.36 4.48 1ljzA2 GLN 71 HB2 -0.57 0.01 0.04 -0.04 2.15 1.59 1ljzA2 GLN 71 HB3 -0.13 0.03 0.15 -0.04 2.02 2.02 1ljzA2 GLN 71 HG2 0.00 -0.12 0.00 -0.04 2.40 2.24 1ljzA2 GLN 71 HG3 0.23 0.02 0.02 -0.04 2.39 2.62 1ljzA2 GLN 71 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.98 1ljzA2 GLN 71 HE22 0.01 0.01 -0.05 -0.04 7.69 7.63 1ljzA2 ARG 72 H -0.21 0.19 -0.34 -0.55 8.46 7.55 1ljzA2 ARG 72 HA -0.19 -0.01 0.38 -0.75 4.34 3.77 1ljzA2 ARG 72 HB2 -0.15 -0.14 -0.50 -0.04 1.90 1.07 1ljzA2 ARG 72 HB3 -0.11 -0.01 -0.23 -0.04 1.80 1.41 1ljzA2 ARG 72 HG2 -0.07 0.05 -0.26 -0.04 1.67 1.35 1ljzA2 ARG 72 HG3 -0.09 -0.03 -0.29 -0.04 1.67 1.23 1ljzA2 ARG 72 HD2 -0.06 -0.01 -0.14 -0.04 3.22 2.97 1ljzA2 ARG 72 HD3 -0.08 0.03 -0.27 -0.04 3.22 2.85 1ljzA2 PRO 73 HA -0.04 0.12 0.45 -0.51 4.44 4.45 1ljzA2 PRO 73 HB2 -0.03 -0.02 0.15 -0.04 2.28 2.33 1ljzA2 PRO 73 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.97 1ljzA2 PRO 73 HG2 -0.05 0.03 -0.09 -0.04 2.03 1.89 1ljzA2 PRO 73 HG3 -0.04 0.00 0.04 -0.04 2.03 1.99 1ljzA2 PRO 73 HD2 -0.09 0.09 -0.38 -0.04 3.68 3.26 1ljzA2 PRO 73 HD3 -0.08 0.08 0.08 -0.04 3.65 3.69 1ljzA2 GLY 74 H -0.07 0.29 -1.15 -0.55 8.43 6.95 1ljzA2 GLY 74 HA2 -0.04 0.07 0.14 -0.51 4.01 3.66 1ljzA2 GLY 74 HA3 -0.05 0.07 0.10 -0.51 4.01 3.63