============================================================================= 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 -2.629 5.046 6.717 -99.200 -91.000 TYR 24 0.840 -6.032 1.447 -4.221 -99.200 -91.000 TRP 28 1.040 0.312 -8.806 -6.421 -99.200 -91.000 TRP6 28 1.020 0.166 -6.455 -6.533 -99.200 -91.000 PHE 32 1.000 2.209 -16.301 2.655 -99.200 -91.000 TYR 54 0.840 -3.106 -13.661 -8.307 -99.200 -91.000 HIS 68 0.900 1.293 -2.817 4.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ljzA20 ILE 1 HA 0.01 -0.10 0.15 -0.75 4.18 3.48 1ljzA20 ILE 1 HB 0.02 0.19 -0.09 -0.04 1.89 1.96 1ljzA20 ILE 1 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 1ljzA20 ILE 1 HG13 0.01 0.09 -0.05 -0.04 1.21 1.22 1ljzA20 ILE 1 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1ljzA20 ILE 1 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.65 1ljzA20 VAL 2 H 0.01 -0.03 0.14 -0.55 8.24 7.82 1ljzA20 VAL 2 HA -0.00 0.22 0.78 -0.75 4.13 4.38 1ljzA20 VAL 2 HB 0.02 -0.18 0.12 -0.04 2.12 2.03 1ljzA20 VAL 2 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.91 1ljzA20 VAL 2 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 1ljzA20 CYS 3 H -0.02 0.30 0.28 -0.55 8.50 8.51 1ljzA20 CYS 3 HA 0.07 -0.11 0.69 -0.75 4.58 4.47 1ljzA20 CYS 3 HB2 0.02 0.19 -0.34 -0.04 2.97 2.80 1ljzA20 CYS 3 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 1ljzA20 HIS 4 H 0.13 0.06 0.18 -0.55 8.41 8.24 1ljzA20 HIS 4 HA -0.02 0.22 0.94 -0.75 4.63 5.02 1ljzA20 HIS 4 HB2 -0.04 0.05 0.09 -0.04 3.26 3.31 1ljzA20 HIS 4 HB3 -0.03 -0.00 0.08 -0.04 3.20 3.21 1ljzA20 HIS 4 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1ljzA20 HIS 4 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 1ljzA20 THR 5 H 0.05 0.37 0.34 -0.55 8.28 8.50 1ljzA20 THR 5 HA -0.03 0.15 0.17 -0.75 4.39 3.93 1ljzA20 THR 5 HB -0.02 0.06 0.06 -0.04 4.32 4.38 1ljzA20 THR 5 HG23 -0.02 -0.08 -0.46 -0.04 1.22 0.62 1ljzA20 THR 6 H 0.00 0.46 0.19 -0.55 8.28 8.37 1ljzA20 THR 6 HA 0.02 0.08 1.02 -0.75 4.39 4.76 1ljzA20 THR 6 HB 0.03 0.08 0.11 -0.04 4.32 4.49 1ljzA20 THR 6 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1ljzA20 ALA 7 H 0.00 0.10 0.06 -0.55 8.40 8.01 1ljzA20 ALA 7 HA 0.02 0.15 0.63 -0.75 4.34 4.38 1ljzA20 ALA 7 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 1ljzA20 THR 8 H -0.00 -0.04 0.06 -0.55 8.28 7.75 1ljzA20 THR 8 HA 0.00 0.14 0.52 -0.75 4.39 4.30 1ljzA20 THR 8 HB -0.00 0.00 0.08 -0.04 4.32 4.36 1ljzA20 THR 8 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18 1ljzA20 SER 9 H -0.01 0.04 0.11 -0.55 8.46 8.06 1ljzA20 SER 9 HA -0.01 0.10 0.53 -0.75 4.49 4.35 1ljzA20 SER 9 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1ljzA20 SER 9 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1ljzA20 PRO 10 HA -0.03 0.17 0.64 -0.51 4.44 4.71 1ljzA20 PRO 10 HB2 -0.03 -0.01 0.13 -0.04 2.28 2.34 1ljzA20 PRO 10 HB3 -0.03 0.02 0.04 -0.04 2.02 2.02 1ljzA20 PRO 10 HG2 -0.02 0.15 -0.06 -0.04 2.03 2.06 1ljzA20 PRO 10 HG3 -0.02 0.01 0.03 -0.04 2.03 2.02 1ljzA20 PRO 10 HD2 -0.02 0.04 -0.07 -0.04 3.68 3.60 1ljzA20 PRO 10 HD3 -0.02 0.01 0.19 -0.04 3.65 3.80 1ljzA20 ILE 11 H -0.03 0.07 0.12 -0.55 8.25 7.86 1ljzA20 ILE 11 HA -0.01 0.05 0.56 -0.75 4.18 4.03 1ljzA20 ILE 11 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 1ljzA20 ILE 11 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.38 1ljzA20 ILE 11 HG13 -0.06 -0.04 0.03 -0.04 1.21 1.11 1ljzA20 ILE 11 HG23 0.14 0.08 0.00 -0.04 0.93 1.11 1ljzA20 ILE 11 HD13 0.07 0.01 -0.01 -0.04 0.88 0.92 1ljzA20 SER 12 H -0.01 0.49 0.32 -0.55 8.46 8.72 1ljzA20 SER 12 HA -0.05 0.16 0.81 -0.75 4.49 4.65 1ljzA20 SER 12 HB2 -0.02 0.06 -0.13 -0.04 3.95 3.82 1ljzA20 SER 12 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 1ljzA20 ALA 13 H -0.08 0.18 0.15 -0.55 8.40 8.11 1ljzA20 ALA 13 HA -0.17 0.30 1.16 -0.75 4.34 4.88 1ljzA20 ALA 13 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 1ljzA20 VAL 14 H -0.05 0.52 0.17 -0.55 8.24 8.32 1ljzA20 VAL 14 HA -0.03 0.17 0.96 -0.75 4.13 4.48 1ljzA20 VAL 14 HB -0.00 0.06 -0.04 -0.04 2.12 2.10 1ljzA20 VAL 14 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.60 1ljzA20 VAL 14 HG23 0.00 0.00 -0.20 -0.04 0.95 0.72 1ljzA20 THR 15 H -0.01 0.16 0.16 -0.55 8.28 8.05 1ljzA20 THR 15 HA -0.00 0.24 1.07 -0.75 4.39 4.95 1ljzA20 THR 15 HB -0.00 0.05 0.01 -0.04 4.32 4.34 1ljzA20 THR 15 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.11 1ljzA20 CYS 16 H 0.01 0.41 0.10 -0.55 8.50 8.47 1ljzA20 CYS 16 HA 0.01 0.05 0.71 -0.75 4.58 4.60 1ljzA20 CYS 16 HB2 0.02 0.05 0.21 -0.04 2.97 3.21 1ljzA20 CYS 16 HB3 0.02 0.12 0.13 -0.04 2.97 3.20 1ljzA20 PRO 17 HA 0.01 0.14 0.35 -0.51 4.44 4.42 1ljzA20 PRO 17 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 1ljzA20 PRO 17 HB3 0.00 -0.02 0.03 -0.04 2.02 2.00 1ljzA20 PRO 17 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 1ljzA20 PRO 17 HG3 0.00 -0.04 0.03 -0.04 2.03 1.98 1ljzA20 PRO 17 HD2 0.01 0.08 0.31 -0.04 3.68 4.03 1ljzA20 PRO 17 HD3 0.00 0.03 -0.41 -0.04 3.65 3.23 1ljzA20 PRO 18 HA 0.01 -0.01 0.32 -0.51 4.44 4.25 1ljzA20 PRO 18 HB2 0.01 -0.15 0.07 -0.04 2.28 2.16 1ljzA20 PRO 18 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1ljzA20 PRO 18 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1ljzA20 PRO 18 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1ljzA20 PRO 18 HD2 0.01 0.01 -0.28 -0.04 3.68 3.38 1ljzA20 PRO 18 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 1ljzA20 GLY 19 H 0.01 0.10 -0.20 -0.55 8.43 7.79 1ljzA20 GLY 19 HA2 0.01 0.22 0.85 -0.51 4.01 4.57 1ljzA20 GLY 19 HA3 0.01 -0.16 0.33 -0.51 4.01 3.68 1ljzA20 GLU 20 H 0.01 -0.04 0.10 -0.55 8.60 8.12 1ljzA20 GLU 20 HA 0.01 0.12 0.48 -0.75 4.29 4.15 1ljzA20 GLU 20 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 1ljzA20 GLU 20 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 1ljzA20 GLU 20 HG2 0.02 0.06 0.27 -0.04 2.34 2.65 1ljzA20 GLU 20 HG3 0.02 -0.18 0.29 -0.04 2.34 2.43 1ljzA20 ASN 21 H 0.02 -0.08 0.26 -0.55 8.53 8.19 1ljzA20 ASN 21 HA 0.03 0.07 0.53 -0.75 4.76 4.64 1ljzA20 ASN 21 HB2 0.02 -0.14 -0.05 -0.04 2.88 2.66 1ljzA20 ASN 21 HB3 0.02 0.02 0.12 -0.04 2.79 2.90 1ljzA20 ASN 21 HD21 0.01 -0.22 -0.13 -0.04 7.03 6.65 1ljzA20 ASN 21 HD22 0.01 0.23 -0.05 -0.04 7.74 7.89 1ljzA20 LEU 22 H 0.04 0.03 0.30 -0.55 8.37 8.19 1ljzA20 LEU 22 HA 0.03 0.17 0.81 -0.75 4.35 4.62 1ljzA20 LEU 22 HB2 0.05 -0.15 -0.24 -0.04 1.64 1.25 1ljzA20 LEU 22 HB3 0.03 -0.10 -0.58 -0.04 1.64 0.94 1ljzA20 LEU 22 HG 0.05 0.23 -0.15 -0.04 1.64 1.73 1ljzA20 LEU 22 HD13 0.04 -0.05 -0.30 -0.04 0.93 0.58 1ljzA20 LEU 22 HD23 0.02 -0.02 0.10 -0.04 0.89 0.96 1ljzA20 CYS 23 H 0.04 0.59 0.44 -0.55 8.50 9.03 1ljzA20 CYS 23 HA 0.05 0.28 1.21 -0.75 4.58 5.37 1ljzA20 CYS 23 HB2 -0.00 -0.05 0.05 -0.04 2.97 2.92 1ljzA20 CYS 23 HB3 -0.05 0.08 0.13 -0.04 2.97 3.09 1ljzA20 TYR 24 H -0.13 0.77 0.33 -0.55 8.29 8.70 1ljzA20 TYR 24 HA 0.00 0.27 0.85 -0.75 4.56 4.93 1ljzA20 TYR 24 HB2 0.01 0.11 0.04 -0.04 3.06 3.18 1ljzA20 TYR 24 HB3 0.01 -0.14 -0.09 -0.04 2.98 2.72 1ljzA20 TYR 24 HD2 0.02 -0.04 -0.38 -0.04 7.15 6.71 1ljzA20 TYR 24 HE2 0.04 0.08 -0.07 -0.04 6.85 6.87 1ljzA20 ARG 25 H 0.10 0.17 0.12 -0.55 8.46 8.30 1ljzA20 ARG 25 HA -0.11 0.19 0.85 -0.75 4.34 4.51 1ljzA20 ARG 25 HB2 -0.01 -0.12 0.18 -0.04 1.90 1.91 1ljzA20 ARG 25 HB3 -0.08 0.07 -0.01 -0.04 1.80 1.74 1ljzA20 ARG 25 HG2 -0.03 -0.08 -0.23 -0.04 1.67 1.28 1ljzA20 ARG 25 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.57 1ljzA20 ARG 25 HD2 -0.12 0.01 -0.27 -0.04 3.22 2.80 1ljzA20 ARG 25 HD3 -0.08 0.06 -0.08 -0.04 3.22 3.08 1ljzA20 LYS 26 H 0.02 0.45 -0.01 -0.55 8.42 8.33 1ljzA20 LYS 26 HA 0.20 0.18 0.76 -0.75 4.32 4.70 1ljzA20 LYS 26 HB2 0.50 -0.04 0.08 -0.04 1.87 2.37 1ljzA20 LYS 26 HB3 0.29 0.40 0.33 -0.04 1.79 2.77 1ljzA20 LYS 26 HG2 0.53 -0.04 -0.03 -0.04 1.46 1.88 1ljzA20 LYS 26 HG3 0.54 0.00 -0.31 -0.04 1.46 1.64 1ljzA20 LYS 26 HD2 0.22 -0.01 -0.02 -0.04 1.69 1.84 1ljzA20 LYS 26 HD3 0.28 -0.05 -0.07 -0.04 1.68 1.80 1ljzA20 LYS 26 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.97 1ljzA20 LYS 26 HE3 0.22 0.11 0.04 -0.04 2.99 3.33 1ljzA20 MET 27 H 0.09 0.88 0.47 -0.55 8.47 9.37 1ljzA20 MET 27 HA -0.31 0.20 0.89 -0.75 4.52 4.54 1ljzA20 MET 27 HB2 -0.08 -0.09 0.11 -0.04 2.15 2.05 1ljzA20 MET 27 HB3 -0.20 0.06 0.22 -0.04 2.03 2.07 1ljzA20 MET 27 HG2 -0.22 -0.01 0.00 -0.04 2.63 2.36 1ljzA20 MET 27 HG3 -0.09 -0.10 -0.89 -0.04 2.56 1.44 1ljzA20 MET 27 HE3 -0.06 0.01 -0.06 -0.04 2.10 1.95 1ljzA20 TRP 28 H -0.54 0.18 0.31 -0.55 7.97 7.37 1ljzA20 TRP 28 HA -0.27 0.20 0.74 -0.75 4.62 4.53 1ljzA20 TRP 28 HB2 -0.59 -0.05 0.16 -0.04 3.23 2.71 1ljzA20 TRP 28 HB3 -0.28 0.11 -0.14 -0.04 3.23 2.88 1ljzA20 TRP 28 HD1 0.04 0.10 -0.26 -0.04 7.22 7.05 1ljzA20 TRP 28 HE1 0.03 0.01 -0.15 -0.04 10.20 10.05 1ljzA20 TRP 28 HE3 -0.06 0.01 -0.36 -0.04 7.59 7.14 1ljzA20 TRP 28 HZ2 0.02 0.01 -0.07 -0.04 7.44 7.36 1ljzA20 TRP 28 HZ3 0.01 0.04 -0.16 -0.04 7.13 6.98 1ljzA20 TRP 28 HH2 0.02 0.04 -0.08 -0.04 7.19 7.12 1ljzA20 CYS 29 H 0.38 0.24 0.13 -0.55 8.50 8.70 1ljzA20 CYS 29 HA 0.15 0.10 1.00 -0.75 4.58 5.08 1ljzA20 CYS 29 HB2 0.48 0.10 0.06 -0.04 2.97 3.56 1ljzA20 CYS 29 HB3 0.45 0.02 0.13 -0.04 2.97 3.53 1ljzA20 ASP 30 H 0.07 0.36 0.14 -0.55 8.40 8.41 1ljzA20 ASP 30 HA 0.23 0.12 0.85 -0.75 4.63 5.08 1ljzA20 ASP 30 HB2 0.24 -0.03 -0.23 -0.04 2.71 2.65 1ljzA20 ASP 30 HB3 0.01 0.08 0.11 -0.04 2.70 2.86 1ljzA20 ALA 31 H 0.14 0.21 0.04 -0.55 8.40 8.25 1ljzA20 ALA 31 HA 0.09 -0.02 0.47 -0.75 4.34 4.12 1ljzA20 ALA 31 HB3 0.08 -0.04 0.19 -0.04 1.41 1.60 1ljzA20 PHE 32 H 0.22 0.45 -0.70 -0.55 8.34 7.75 1ljzA20 PHE 32 HA 0.02 0.37 -0.14 -0.75 4.62 4.12 1ljzA20 PHE 32 HB2 0.00 -0.28 -0.46 -0.04 3.15 2.37 1ljzA20 PHE 32 HB3 0.03 0.02 -0.23 -0.04 3.06 2.84 1ljzA20 PHE 32 HD2 0.01 0.20 -0.05 -0.04 7.28 7.39 1ljzA20 PHE 32 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 1ljzA20 PHE 32 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 1ljzA20 CYS 33 H 0.18 -0.15 -0.43 -0.55 8.50 7.55 1ljzA20 CYS 33 HA 0.01 0.20 0.38 -0.75 4.58 4.42 1ljzA20 CYS 33 HB2 0.15 -0.16 -0.09 -0.04 2.97 2.83 1ljzA20 CYS 33 HB3 0.07 0.08 -0.08 -0.04 2.97 3.01 1ljzA20 SER 34 H 0.09 -0.41 -0.58 -0.55 8.46 7.01 1ljzA20 SER 34 HA 0.03 0.19 0.63 -0.75 4.49 4.58 1ljzA20 SER 34 HB2 0.08 -0.25 0.15 -0.04 3.95 3.88 1ljzA20 SER 34 HB3 0.05 -0.00 0.14 -0.04 3.93 4.08 1ljzA20 SER 35 H 0.07 -0.44 0.30 -0.55 8.46 7.85 1ljzA20 SER 35 HA 0.02 0.21 0.79 -0.75 4.49 4.75 1ljzA20 SER 35 HB2 0.04 0.01 -0.05 -0.04 3.95 3.90 1ljzA20 SER 35 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 1ljzA20 ARG 36 H 0.08 -0.15 0.17 -0.55 8.46 8.00 1ljzA20 ARG 36 HA 0.09 0.16 0.53 -0.75 4.34 4.36 1ljzA20 ARG 36 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 1ljzA20 ARG 36 HB3 0.06 -0.05 0.27 -0.04 1.80 2.03 1ljzA20 ARG 36 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 1ljzA20 ARG 36 HG3 0.02 0.06 -0.21 -0.04 1.67 1.50 1ljzA20 ARG 36 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1ljzA20 ARG 36 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1ljzA20 GLY 37 H 0.07 0.32 0.23 -0.55 8.43 8.50 1ljzA20 GLY 37 HA2 0.22 0.13 0.47 -0.51 4.01 4.32 1ljzA20 GLY 37 HA3 -0.15 0.08 0.36 -0.51 4.01 3.79 1ljzA20 LYS 38 H -0.44 0.15 0.17 -0.55 8.42 7.74 1ljzA20 LYS 38 HA -0.07 -0.12 0.70 -0.75 4.32 4.08 1ljzA20 LYS 38 HB2 -0.30 -0.04 0.17 -0.04 1.87 1.67 1ljzA20 LYS 38 HB3 -0.23 0.08 0.08 -0.04 1.79 1.68 1ljzA20 LYS 38 HG2 -0.08 0.08 0.11 -0.04 1.46 1.53 1ljzA20 LYS 38 HG3 0.03 -0.14 0.13 -0.04 1.46 1.43 1ljzA20 LYS 38 HD2 -0.09 0.02 0.01 -0.04 1.69 1.59 1ljzA20 LYS 38 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 1ljzA20 LYS 38 HE2 0.24 0.04 -0.03 -0.04 2.99 3.20 1ljzA20 LYS 38 HE3 0.06 -0.13 -0.00 -0.04 2.99 2.88 1ljzA20 VAL 39 H -0.42 0.64 0.37 -0.55 8.24 8.27 1ljzA20 VAL 39 HA -0.47 0.23 1.00 -0.75 4.13 4.15 1ljzA20 VAL 39 HB -2.20 -0.18 -0.01 -0.04 2.12 -0.32 1ljzA20 VAL 39 HG13 -2.07 0.02 -0.24 -0.04 0.97 -1.35 1ljzA20 VAL 39 HG23 -0.50 0.04 -0.11 -0.04 0.95 0.34 1ljzA20 VAL 40 H -0.38 0.23 0.16 -0.55 8.24 7.70 1ljzA20 VAL 40 HA -0.32 0.25 0.96 -0.75 4.13 4.26 1ljzA20 VAL 40 HB -0.25 -0.01 0.12 -0.04 2.12 1.94 1ljzA20 VAL 40 HG13 -0.59 -0.00 -0.04 -0.04 0.97 0.31 1ljzA20 VAL 40 HG23 -0.32 0.01 -0.21 -0.04 0.95 0.39 1ljzA20 GLU 41 H -0.18 0.74 0.17 -0.55 8.60 8.79 1ljzA20 GLU 41 HA -0.04 0.14 0.91 -0.75 4.29 4.54 1ljzA20 GLU 41 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 1ljzA20 GLU 41 HB3 0.13 0.04 0.17 -0.04 1.99 2.29 1ljzA20 GLU 41 HG2 0.28 -0.04 0.01 -0.04 2.34 2.56 1ljzA20 GLU 41 HG3 0.26 -0.04 0.00 -0.04 2.34 2.53 1ljzA20 LEU 42 H -0.07 0.10 0.01 -0.55 8.37 7.86 1ljzA20 LEU 42 HA -0.34 0.23 0.73 -0.75 4.35 4.22 1ljzA20 LEU 42 HB2 -0.05 -0.13 -0.22 -0.04 1.64 1.20 1ljzA20 LEU 42 HB3 -0.12 0.13 -0.00 -0.04 1.64 1.60 1ljzA20 LEU 42 HG 0.00 -0.07 -0.10 -0.04 1.64 1.42 1ljzA20 LEU 42 HD13 0.06 0.03 -0.24 -0.04 0.93 0.73 1ljzA20 LEU 42 HD23 -0.19 -0.01 -0.20 -0.04 0.89 0.45 1ljzA20 GLY 43 H -0.68 0.41 0.41 -0.55 8.43 8.02 1ljzA20 GLY 43 HA2 -0.12 0.13 0.64 -0.51 4.01 4.14 1ljzA20 GLY 43 HA3 -0.30 0.04 0.40 -0.51 4.01 3.64 1ljzA20 CYS 44 H 0.10 0.11 0.20 -0.55 8.50 8.36 1ljzA20 CYS 44 HA 0.09 0.31 1.05 -0.75 4.58 5.27 1ljzA20 CYS 44 HB2 0.04 0.00 -0.02 -0.04 2.97 2.95 1ljzA20 CYS 44 HB3 0.07 -0.08 0.01 -0.04 2.97 2.92 1ljzA20 ALA 45 H 0.10 0.82 0.16 -0.55 8.40 8.94 1ljzA20 ALA 45 HA 0.07 0.10 0.37 -0.75 4.34 4.12 1ljzA20 ALA 45 HB3 0.08 0.01 -0.18 -0.04 1.41 1.29 1ljzA20 ALA 46 H 0.02 0.01 0.13 -0.55 8.40 8.01 1ljzA20 ALA 46 HA 0.02 0.14 0.96 -0.75 4.34 4.71 1ljzA20 ALA 46 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1ljzA20 THR 47 H -0.00 -0.08 0.07 -0.55 8.28 7.72 1ljzA20 THR 47 HA 0.00 0.23 0.59 -0.75 4.39 4.45 1ljzA20 THR 47 HB -0.00 0.08 -0.12 -0.04 4.32 4.24 1ljzA20 THR 47 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1ljzA20 CYS 48 H -0.00 0.00 -0.15 -0.55 8.50 7.80 1ljzA20 CYS 48 HA -0.12 0.04 0.31 -0.75 4.58 4.05 1ljzA20 CYS 48 HB2 -0.05 0.16 -0.18 -0.04 2.97 2.86 1ljzA20 CYS 48 HB3 -0.16 -0.01 -0.04 -0.04 2.97 2.73 1ljzA20 PRO 49 HA -0.03 0.07 0.42 -0.51 4.44 4.38 1ljzA20 PRO 49 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.11 1ljzA20 PRO 49 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1ljzA20 PRO 49 HG2 -0.09 0.00 0.07 -0.04 2.03 1.98 1ljzA20 PRO 49 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 1ljzA20 PRO 49 HD2 -0.17 0.04 0.18 -0.04 3.68 3.69 1ljzA20 PRO 49 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 1ljzA20 SER 50 H -0.01 0.13 0.09 -0.55 8.46 8.13 1ljzA20 SER 50 HA 0.01 0.24 0.62 -0.75 4.49 4.61 1ljzA20 SER 50 HB2 0.00 -0.04 0.24 -0.04 3.95 4.11 1ljzA20 SER 50 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 1ljzA20 LYS 51 H -0.00 0.42 -0.23 -0.55 8.42 8.06 1ljzA20 LYS 51 HA 0.00 0.05 0.48 -0.75 4.32 4.10 1ljzA20 LYS 51 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1ljzA20 LYS 51 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1ljzA20 LYS 51 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1ljzA20 LYS 51 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1ljzA20 LYS 51 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1ljzA20 LYS 51 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.57 1ljzA20 LYS 51 HE2 0.08 0.00 -0.24 -0.04 2.99 2.80 1ljzA20 LYS 51 HE3 0.05 0.01 -0.77 -0.04 2.99 2.23 1ljzA20 LYS 52 H 0.02 0.53 0.23 -0.55 8.42 8.64 1ljzA20 LYS 52 HA 0.03 0.51 0.77 -0.75 4.32 4.87 1ljzA20 LYS 52 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 1ljzA20 LYS 52 HB3 0.02 -0.00 0.11 -0.04 1.79 1.88 1ljzA20 LYS 52 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 1ljzA20 LYS 52 HG3 0.03 -0.04 0.17 -0.04 1.46 1.58 1ljzA20 LYS 52 HD2 0.03 0.08 0.10 -0.04 1.69 1.85 1ljzA20 LYS 52 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 1ljzA20 LYS 52 HE2 0.05 -0.03 -0.13 -0.04 2.99 2.84 1ljzA20 LYS 52 HE3 0.04 -0.02 -0.26 -0.04 2.99 2.71 1ljzA20 PRO 53 HA 0.06 0.14 0.52 -0.51 4.44 4.65 1ljzA20 PRO 53 HB2 0.06 0.02 0.16 -0.04 2.28 2.48 1ljzA20 PRO 53 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1ljzA20 PRO 53 HG2 0.06 0.03 -0.10 -0.04 2.03 1.97 1ljzA20 PRO 53 HG3 0.02 0.02 -0.00 -0.04 2.03 2.03 1ljzA20 PRO 53 HD2 0.03 0.30 -0.56 -0.04 3.68 3.42 1ljzA20 PRO 53 HD3 0.02 0.00 -0.04 -0.04 3.65 3.59 1ljzA20 TYR 54 H 0.10 0.21 -0.76 -0.55 8.29 7.29 1ljzA20 TYR 54 HA 0.04 0.03 0.30 -0.75 4.56 4.17 1ljzA20 TYR 54 HB2 0.02 0.15 0.37 -0.04 3.06 3.57 1ljzA20 TYR 54 HB3 0.01 -0.08 -0.34 -0.04 2.98 2.54 1ljzA20 TYR 54 HD2 0.02 0.03 0.03 -0.04 7.15 7.19 1ljzA20 TYR 54 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 1ljzA20 GLU 55 H -0.02 0.12 0.06 -0.55 8.60 8.22 1ljzA20 GLU 55 HA -0.17 0.11 1.08 -0.75 4.29 4.55 1ljzA20 GLU 55 HB2 -0.02 0.09 0.05 -0.04 2.09 2.16 1ljzA20 GLU 55 HB3 0.09 0.21 0.15 -0.04 1.99 2.40 1ljzA20 GLU 55 HG2 -0.91 -0.09 -0.09 -0.04 2.34 1.20 1ljzA20 GLU 55 HG3 -0.30 -0.05 -0.06 -0.04 2.34 1.89 1ljzA20 GLU 56 H 0.01 0.59 0.40 -0.55 8.60 9.06 1ljzA20 GLU 56 HA 0.02 0.12 0.86 -0.75 4.29 4.54 1ljzA20 GLU 56 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1ljzA20 GLU 56 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1ljzA20 GLU 56 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.25 1ljzA20 GLU 56 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.20 1ljzA20 VAL 57 H 0.03 0.17 0.07 -0.55 8.24 7.97 1ljzA20 VAL 57 HA 0.09 0.36 0.81 -0.75 4.13 4.63 1ljzA20 VAL 57 HB 0.07 0.02 -0.10 -0.04 2.12 2.07 1ljzA20 VAL 57 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 1ljzA20 VAL 57 HG23 0.05 0.02 -0.19 -0.04 0.95 0.79 1ljzA20 THR 58 H 0.08 0.16 0.17 -0.55 8.28 8.14 1ljzA20 THR 58 HA 0.03 0.23 0.84 -0.75 4.39 4.75 1ljzA20 THR 58 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 1ljzA20 THR 58 HG23 0.01 0.04 0.04 -0.04 1.22 1.26 1ljzA20 CYS 59 H 0.03 0.23 0.13 -0.55 8.50 8.34 1ljzA20 CYS 59 HA 0.09 0.23 0.66 -0.75 4.58 4.79 1ljzA20 CYS 59 HB2 0.03 -0.00 0.01 -0.04 2.97 2.97 1ljzA20 CYS 59 HB3 0.04 -0.05 -0.12 -0.04 2.97 2.80 1ljzA20 CYS 60 H 0.04 0.56 0.27 -0.55 8.50 8.83 1ljzA20 CYS 60 HA 0.02 0.15 0.89 -0.75 4.58 4.88 1ljzA20 CYS 60 HB2 0.00 0.01 0.05 -0.04 2.97 3.00 1ljzA20 CYS 60 HB3 0.01 0.06 -0.12 -0.04 2.97 2.87 1ljzA20 SER 61 H 0.02 0.22 0.09 -0.55 8.46 8.24 1ljzA20 SER 61 HA 0.02 0.13 0.73 -0.75 4.49 4.62 1ljzA20 SER 61 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1ljzA20 SER 61 HB3 0.02 -0.05 0.10 -0.04 3.93 3.95 1ljzA20 THR 62 H 0.02 0.37 -0.18 -0.55 8.28 7.94 1ljzA20 THR 62 HA 0.01 0.14 0.77 -0.75 4.39 4.56 1ljzA20 THR 62 HB 0.01 0.09 -0.06 -0.04 4.32 4.31 1ljzA20 THR 62 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1ljzA20 ASP 63 H 0.01 0.12 0.10 -0.55 8.40 8.09 1ljzA20 ASP 63 HA 0.02 -0.09 0.46 -0.75 4.63 4.27 1ljzA20 ASP 63 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1ljzA20 ASP 63 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1ljzA20 LYS 64 H 0.05 0.18 -0.49 -0.55 8.42 7.61 1ljzA20 LYS 64 HA 0.17 -0.16 0.23 -0.75 4.32 3.81 1ljzA20 LYS 64 HB2 0.42 0.03 0.08 -0.04 1.87 2.36 1ljzA20 LYS 64 HB3 0.13 -0.01 -0.12 -0.04 1.79 1.75 1ljzA20 LYS 64 HG2 0.04 -0.04 -0.22 -0.04 1.46 1.20 1ljzA20 LYS 64 HG3 0.07 0.11 -1.13 -0.04 1.46 0.46 1ljzA20 LYS 64 HD2 0.11 0.07 -0.08 -0.04 1.69 1.75 1ljzA20 LYS 64 HD3 0.21 -0.02 -0.08 -0.04 1.68 1.74 1ljzA20 LYS 64 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 1ljzA20 LYS 64 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 1ljzA20 CYS 65 H 0.04 0.32 -0.09 -0.55 8.50 8.22 1ljzA20 CYS 65 HA -0.02 0.18 0.56 -0.75 4.58 4.55 1ljzA20 CYS 65 HB2 -0.01 -0.06 0.10 -0.04 2.97 2.96 1ljzA20 CYS 65 HB3 0.01 0.02 -0.10 -0.04 2.97 2.86 1ljzA20 ASN 66 H -0.01 -0.05 -0.39 -0.55 8.53 7.53 1ljzA20 ASN 66 HA -0.08 0.27 0.84 -0.75 4.76 5.03 1ljzA20 ASN 66 HB2 -0.12 0.03 -0.02 -0.04 2.88 2.73 1ljzA20 ASN 66 HB3 -0.07 -0.02 -0.19 -0.04 2.79 2.47 1ljzA20 ASN 66 HD21 -0.18 -0.15 0.09 -0.04 7.03 6.76 1ljzA20 ASN 66 HD22 -0.03 0.67 0.02 -0.04 7.74 8.35 1ljzA20 PRO 67 HA -0.35 0.04 0.52 -0.51 4.44 4.14 1ljzA20 PRO 67 HB2 -0.12 0.10 0.05 -0.04 2.28 2.27 1ljzA20 PRO 67 HB3 -0.26 0.02 -0.02 -0.04 2.02 1.72 1ljzA20 PRO 67 HG2 -0.09 0.09 -0.14 -0.04 2.03 1.85 1ljzA20 PRO 67 HG3 -0.10 0.04 -0.05 -0.04 2.03 1.87 1ljzA20 PRO 67 HD2 -0.10 0.07 0.07 -0.04 3.68 3.68 1ljzA20 PRO 67 HD3 -0.11 0.22 -0.59 -0.04 3.65 3.13 1ljzA20 HIS 68 H 0.01 0.04 0.05 -0.55 8.41 7.96 1ljzA20 HIS 68 HA -0.10 0.07 0.48 -0.75 4.63 4.33 1ljzA20 HIS 68 HB2 -0.07 -0.06 0.01 -0.04 3.26 3.10 1ljzA20 HIS 68 HB3 -0.07 -0.07 -0.08 -0.04 3.20 2.94 1ljzA20 HIS 68 HD2 -0.08 -0.13 0.03 -0.04 6.97 6.74 1ljzA20 HIS 68 HE1 -0.08 0.04 -0.03 -0.04 7.75 7.63 1ljzA20 PRO 69 HA -0.07 0.15 0.43 -0.51 4.44 4.43 1ljzA20 PRO 69 HB2 -0.12 -0.04 0.08 -0.04 2.28 2.16 1ljzA20 PRO 69 HB3 -0.11 0.06 0.05 -0.04 2.02 1.98 1ljzA20 PRO 69 HG2 -0.24 0.01 0.05 -0.04 2.03 1.80 1ljzA20 PRO 69 HG3 -0.20 0.10 0.04 -0.04 2.03 1.93 1ljzA20 PRO 69 HD2 -0.36 -0.05 0.19 -0.04 3.68 3.42 1ljzA20 PRO 69 HD3 -0.55 0.15 0.21 -0.04 3.65 3.43 1ljzA20 LYS 70 H -0.05 0.05 0.07 -0.55 8.42 7.93 1ljzA20 LYS 70 HA -0.03 0.11 0.44 -0.75 4.32 4.08 1ljzA20 LYS 70 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.86 1ljzA20 LYS 70 HB3 -0.00 0.02 -0.07 -0.04 1.79 1.70 1ljzA20 LYS 70 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.35 1ljzA20 LYS 70 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 1ljzA20 LYS 70 HD2 -0.02 0.07 0.11 -0.04 1.69 1.81 1ljzA20 LYS 70 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1ljzA20 LYS 70 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ljzA20 LYS 70 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1ljzA20 GLN 71 H 0.12 -0.08 -0.23 -0.55 8.47 7.73 1ljzA20 GLN 71 HA -0.01 0.16 0.64 -0.75 4.36 4.39 1ljzA20 GLN 71 HB2 -0.05 -0.08 0.02 -0.04 2.15 2.00 1ljzA20 GLN 71 HB3 -0.08 0.01 -0.03 -0.04 2.02 1.87 1ljzA20 GLN 71 HG2 -0.05 0.07 -0.02 -0.04 2.40 2.36 1ljzA20 GLN 71 HG3 -0.05 -0.04 -0.05 -0.04 2.39 2.20 1ljzA20 GLN 71 HE21 -0.61 -0.03 -0.01 -0.04 6.97 6.27 1ljzA20 GLN 71 HE22 -0.27 0.00 -0.00 -0.04 7.69 7.38 1ljzA20 ARG 72 H -0.02 0.19 0.14 -0.55 8.46 8.22 1ljzA20 ARG 72 HA -0.02 0.02 0.37 -0.75 4.34 3.95 1ljzA20 ARG 72 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.88 1ljzA20 ARG 72 HB3 -0.02 0.38 -0.28 -0.04 1.80 1.84 1ljzA20 ARG 72 HG2 -0.02 -0.09 -0.51 -0.04 1.67 1.02 1ljzA20 ARG 72 HG3 -0.02 0.01 -0.20 -0.04 1.67 1.42 1ljzA20 ARG 72 HD2 -0.01 -0.13 -0.62 -0.04 3.22 2.41 1ljzA20 ARG 72 HD3 -0.01 -0.08 -0.14 -0.04 3.22 2.95 1ljzA20 PRO 73 HA -0.01 -0.01 0.36 -0.51 4.44 4.28 1ljzA20 PRO 73 HB2 -0.01 0.04 0.21 -0.04 2.28 2.48 1ljzA20 PRO 73 HB3 0.00 0.02 0.10 -0.04 2.02 2.09 1ljzA20 PRO 73 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 1ljzA20 PRO 73 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1ljzA20 PRO 73 HD2 -0.03 0.17 0.14 -0.04 3.68 3.92 1ljzA20 PRO 73 HD3 -0.04 0.09 0.17 -0.04 3.65 3.84 1ljzA20 GLY 74 H -0.01 0.20 0.32 -0.55 8.43 8.38 1ljzA20 GLY 74 HA2 -0.01 0.18 0.46 -0.51 4.01 4.13 1ljzA20 GLY 74 HA3 -0.01 0.04 0.22 -0.51 4.01 3.75