============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 -9.912 15.347 5.191 -99.200 -91.000 PHE 15 1.000 5.657 -2.688 -7.753 -99.200 -91.000 PHE 22 1.000 1.882 -1.571 -5.187 -99.200 -91.000 TYR 24 0.840 -0.110 9.657 -5.507 -99.200 -91.000 PHE 32 1.000 -1.650 8.899 2.379 -99.200 -91.000 TYR 35 0.840 4.635 -2.525 4.313 -99.200 -91.000 PHE 40 1.000 -5.277 -11.302 0.425 -99.200 -91.000 PHE 59 1.000 -7.234 -3.088 -1.918 -99.200 -91.000 TYR 67 0.840 1.257 -4.785 -8.356 -99.200 -91.000 TYR 68 0.840 2.309 -11.136 -2.255 -99.200 -91.000 HIS 74 0.900 14.421 -12.862 -1.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yopA12 MET 1 HA -0.01 -0.03 0.13 -0.75 4.52 3.86 1yopA12 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 1yopA12 MET 1 HB3 -0.00 -0.01 0.16 -0.04 2.03 2.14 1yopA12 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.62 1yopA12 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 1yopA12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1yopA12 VAL 2 H -0.01 0.28 0.13 -0.55 8.24 8.09 1yopA12 VAL 2 HA -0.01 0.12 0.72 -0.75 4.13 4.21 1yopA12 VAL 2 HB 0.00 0.08 -0.16 -0.04 2.12 2.00 1yopA12 VAL 2 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1yopA12 VAL 2 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.86 1yopA12 SER 3 H -0.02 0.28 0.18 -0.55 8.46 8.35 1yopA12 SER 3 HA -0.03 0.05 0.52 -0.75 4.49 4.27 1yopA12 SER 3 HB2 -0.07 -0.05 -0.19 -0.04 3.95 3.60 1yopA12 SER 3 HB3 -0.10 0.12 0.01 -0.04 3.93 3.92 1yopA12 THR 4 H -0.04 0.11 0.12 -0.55 8.28 7.93 1yopA12 THR 4 HA 0.05 0.22 0.81 -0.75 4.39 4.72 1yopA12 THR 4 HB 0.06 -0.08 0.18 -0.04 4.32 4.45 1yopA12 THR 4 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1yopA12 TYR 5 H 0.26 0.27 0.31 -0.55 8.29 8.58 1yopA12 TYR 5 HA 0.02 0.20 0.84 -0.75 4.56 4.87 1yopA12 TYR 5 HB2 0.05 0.06 0.16 -0.04 3.06 3.29 1yopA12 TYR 5 HB3 0.04 -0.02 0.04 -0.04 2.98 3.01 1yopA12 TYR 5 HD2 0.03 0.08 0.09 -0.04 7.15 7.32 1yopA12 TYR 5 HE2 0.02 0.00 0.04 -0.04 6.85 6.88 1yopA12 ASP 6 H 0.14 0.08 0.27 -0.55 8.40 8.34 1yopA12 ASP 6 HA 0.05 0.18 0.53 -0.75 4.63 4.64 1yopA12 ASP 6 HB2 0.11 0.04 -0.32 -0.04 2.71 2.50 1yopA12 ASP 6 HB3 0.07 -0.02 -0.10 -0.04 2.70 2.60 1yopA12 GLU 7 H 0.02 0.25 0.14 -0.55 8.60 8.46 1yopA12 GLU 7 HA -0.01 0.29 0.96 -0.75 4.29 4.78 1yopA12 GLU 7 HB2 -0.00 -0.03 -0.08 -0.04 2.09 1.94 1yopA12 GLU 7 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1yopA12 GLU 7 HG2 -0.02 0.29 0.13 -0.04 2.34 2.71 1yopA12 GLU 7 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 1yopA12 ILE 8 H -0.05 0.37 0.20 -0.55 8.25 8.21 1yopA12 ILE 8 HA -0.06 0.17 0.94 -0.75 4.18 4.48 1yopA12 ILE 8 HB -0.17 -0.02 -0.08 -0.04 1.89 1.58 1yopA12 ILE 8 HG12 -0.11 0.07 -0.10 -0.04 1.49 1.32 1yopA12 ILE 8 HG13 -0.05 -0.17 -0.62 -0.04 1.21 0.33 1yopA12 ILE 8 HG23 -0.31 0.06 -0.02 -0.04 0.93 0.62 1yopA12 ILE 8 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.63 1yopA12 GLU 9 H -0.07 0.16 0.16 -0.55 8.60 8.30 1yopA12 GLU 9 HA -0.02 0.31 0.89 -0.75 4.29 4.73 1yopA12 GLU 9 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 1yopA12 GLU 9 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 1yopA12 GLU 9 HG2 -0.03 0.03 0.12 -0.04 2.34 2.42 1yopA12 GLU 9 HG3 0.00 -0.17 -0.08 -0.04 2.34 2.05 1yopA12 ILE 10 H 0.02 0.57 0.33 -0.55 8.25 8.62 1yopA12 ILE 10 HA 0.00 0.13 0.30 -0.75 4.18 3.85 1yopA12 ILE 10 HB 0.06 0.07 0.15 -0.04 1.89 2.13 1yopA12 ILE 10 HG12 -0.17 -0.07 -0.05 -0.04 1.49 1.16 1yopA12 ILE 10 HG13 -0.11 0.07 -0.03 -0.04 1.21 1.09 1yopA12 ILE 10 HG23 0.05 -0.06 0.06 -0.04 0.93 0.94 1yopA12 ILE 10 HD13 -0.39 0.02 -0.07 -0.04 0.88 0.40 1yopA12 GLU 11 H 0.03 0.04 -0.17 -0.55 8.60 7.95 1yopA12 GLU 11 HA 0.10 0.09 0.37 -0.75 4.29 4.10 1yopA12 GLU 11 HB2 0.03 -0.03 0.01 -0.04 2.09 2.05 1yopA12 GLU 11 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1yopA12 GLU 11 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 1yopA12 GLU 11 HG3 0.04 -0.09 0.02 -0.04 2.34 2.27 1yopA12 ASP 12 H 0.02 0.10 -0.55 -0.55 8.40 7.42 1yopA12 ASP 12 HA 0.08 0.17 0.66 -0.75 4.63 4.79 1yopA12 ASP 12 HB2 -0.04 -0.05 0.11 -0.04 2.71 2.70 1yopA12 ASP 12 HB3 0.01 0.02 0.20 -0.04 2.70 2.88 1yopA12 MET 13 H 0.13 0.36 -0.62 -0.55 8.47 7.79 1yopA12 MET 13 HA 0.27 0.11 0.87 -0.75 4.52 5.02 1yopA12 MET 13 HB2 0.07 -0.03 -0.11 -0.04 2.15 2.04 1yopA12 MET 13 HB3 0.30 -0.01 -0.13 -0.04 2.03 2.15 1yopA12 MET 13 HG2 0.26 0.22 -0.33 -0.04 2.63 2.74 1yopA12 MET 13 HG3 0.06 -0.04 -0.17 -0.04 2.56 2.37 1yopA12 MET 13 HE3 -0.05 -0.03 -0.21 -0.04 2.10 1.76 1yopA12 THR 14 H 0.33 0.28 0.25 -0.55 8.28 8.59 1yopA12 THR 14 HA 0.13 0.01 0.51 -0.75 4.39 4.29 1yopA12 THR 14 HB 0.06 -0.07 0.00 -0.04 4.32 4.27 1yopA12 THR 14 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1yopA12 PHE 15 H 0.12 0.15 0.23 -0.55 8.34 8.29 1yopA12 PHE 15 HA -0.77 0.11 0.82 -0.75 4.62 4.03 1yopA12 PHE 15 HB2 -0.19 0.07 0.07 -0.04 3.15 3.06 1yopA12 PHE 15 HB3 -0.14 -0.00 0.18 -0.04 3.06 3.05 1yopA12 PHE 15 HD2 -1.09 0.03 -0.02 -0.04 7.28 6.17 1yopA12 PHE 15 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.99 1yopA12 PHE 15 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 1yopA12 GLU 16 H -0.59 0.55 0.30 -0.55 8.60 8.32 1yopA12 GLU 16 HA -0.37 0.27 0.92 -0.75 4.29 4.35 1yopA12 GLU 16 HB2 -0.18 0.03 0.04 -0.04 2.09 1.94 1yopA12 GLU 16 HB3 -0.20 -0.21 0.23 -0.04 1.99 1.76 1yopA12 GLU 16 HG2 -0.09 -0.03 -0.04 -0.04 2.34 2.14 1yopA12 GLU 16 HG3 -0.15 0.02 -0.04 -0.04 2.34 2.13 1yopA12 PRO 17 HA -0.61 0.00 0.42 -0.51 4.44 3.74 1yopA12 PRO 17 HB2 -0.20 0.10 0.23 -0.04 2.28 2.37 1yopA12 PRO 17 HB3 -0.49 0.02 0.08 -0.04 2.02 1.59 1yopA12 PRO 17 HG2 -0.22 0.03 0.08 -0.04 2.03 1.88 1yopA12 PRO 17 HG3 -0.24 0.06 0.07 -0.04 2.03 1.87 1yopA12 PRO 17 HD2 -0.35 0.10 0.20 -0.04 3.68 3.58 1yopA12 PRO 17 HD3 -0.77 0.24 -0.14 -0.04 3.65 2.94 1yopA12 GLU 18 H -0.25 0.36 0.08 -0.55 8.60 8.25 1yopA12 GLU 18 HA -0.09 0.28 0.88 -0.75 4.29 4.60 1yopA12 GLU 18 HB2 -0.07 0.04 -0.00 -0.04 2.09 2.02 1yopA12 GLU 18 HB3 -0.11 0.04 -0.19 -0.04 1.99 1.69 1yopA12 GLU 18 HG2 -0.13 -0.02 -0.05 -0.04 2.34 2.09 1yopA12 GLU 18 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.19 1yopA12 ASN 19 H -0.11 0.08 0.17 -0.55 8.53 8.13 1yopA12 ASN 19 HA -0.09 0.25 0.72 -0.75 4.76 4.88 1yopA12 ASN 19 HB2 -0.05 -0.01 -0.16 -0.04 2.88 2.62 1yopA12 ASN 19 HB3 -0.07 -0.04 0.07 -0.04 2.79 2.72 1yopA12 ASN 19 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 1yopA12 ASN 19 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 1yopA12 GLN 20 H -0.11 0.11 0.07 -0.55 8.47 8.00 1yopA12 GLN 20 HA 0.05 0.07 0.35 -0.75 4.36 4.07 1yopA12 GLN 20 HB2 -0.11 0.18 -0.10 -0.04 2.15 2.07 1yopA12 GLN 20 HB3 0.02 -0.13 0.23 -0.04 2.02 2.10 1yopA12 GLN 20 HG2 -0.08 0.04 -0.03 -0.04 2.40 2.30 1yopA12 GLN 20 HG3 -0.16 0.01 -0.12 -0.04 2.39 2.09 1yopA12 GLN 20 HE21 -0.37 0.01 0.06 -0.04 6.97 6.63 1yopA12 GLN 20 HE22 -1.21 0.07 0.06 -0.04 7.69 6.56 1yopA12 MET 21 H -0.07 0.28 0.15 -0.55 8.47 8.28 1yopA12 MET 21 HA 0.36 0.20 1.01 -0.75 4.52 5.33 1yopA12 MET 21 HB2 0.13 -0.01 -0.07 -0.04 2.15 2.15 1yopA12 MET 21 HB3 0.48 0.08 -0.20 -0.04 2.03 2.34 1yopA12 MET 21 HG2 -0.01 -0.12 0.04 -0.04 2.63 2.49 1yopA12 MET 21 HG3 -0.03 -0.01 -0.08 -0.04 2.56 2.40 1yopA12 MET 21 HE3 0.06 -0.03 -0.07 -0.04 2.10 2.03 1yopA12 PHE 22 H 0.29 0.68 0.26 -0.55 8.34 9.01 1yopA12 PHE 22 HA 0.09 0.28 1.10 -0.75 4.62 5.34 1yopA12 PHE 22 HB2 0.00 -0.04 0.10 -0.04 3.15 3.17 1yopA12 PHE 22 HB3 0.04 0.08 -0.06 -0.04 3.06 3.07 1yopA12 PHE 22 HD2 0.02 0.04 -0.29 -0.04 7.28 7.01 1yopA12 PHE 22 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.84 1yopA12 PHE 22 HZ -2.87 -0.01 -0.10 -0.04 7.32 4.30 1yopA12 THR 23 H 0.06 0.27 0.11 -0.55 8.28 8.17 1yopA12 THR 23 HA 0.15 0.11 0.59 -0.75 4.39 4.49 1yopA12 THR 23 HB 0.06 0.06 0.05 -0.04 4.32 4.45 1yopA12 THR 23 HG23 0.02 -0.05 -0.06 -0.04 1.22 1.10 1yopA12 TYR 24 H 0.22 0.26 0.10 -0.55 8.29 8.32 1yopA12 TYR 24 HA 0.08 0.12 0.55 -0.75 4.56 4.55 1yopA12 TYR 24 HB2 0.11 0.06 -0.15 -0.04 3.06 3.04 1yopA12 TYR 24 HB3 0.16 -0.09 -0.11 -0.04 2.98 2.91 1yopA12 TYR 24 HD2 0.13 -0.13 -0.07 -0.04 7.15 7.04 1yopA12 TYR 24 HE2 0.07 -0.00 0.03 -0.04 6.85 6.90 1yopA12 PRO 25 HA -0.13 0.07 0.42 -0.51 4.44 4.29 1yopA12 PRO 25 HB2 -0.34 0.01 0.06 -0.04 2.28 1.97 1yopA12 PRO 25 HB3 -0.17 0.10 0.03 -0.04 2.02 1.95 1yopA12 PRO 25 HG2 -0.40 0.05 0.07 -0.04 2.03 1.71 1yopA12 PRO 25 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1yopA12 PRO 25 HD2 -1.77 0.14 0.20 -0.04 3.68 2.21 1yopA12 PRO 25 HD3 -0.33 0.10 0.17 -0.04 3.65 3.54 1yopA12 CYS 26 H -0.09 0.76 0.46 -0.55 8.50 9.08 1yopA12 CYS 26 HA 0.12 0.18 0.71 -0.75 4.58 4.83 1yopA12 CYS 26 HB2 -0.58 -0.03 0.00 -0.04 2.97 2.32 1yopA12 CYS 26 HB3 -0.25 -0.02 0.01 -0.04 2.97 2.67 1yopA12 PRO 27 HA 0.02 0.12 0.29 -0.51 4.44 4.35 1yopA12 PRO 27 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1yopA12 PRO 27 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1yopA12 PRO 27 HG2 0.09 0.02 0.03 -0.04 2.03 2.13 1yopA12 PRO 27 HG3 0.10 0.09 0.06 -0.04 2.03 2.24 1yopA12 PRO 27 HD2 0.09 0.01 0.17 -0.04 3.68 3.91 1yopA12 PRO 27 HD3 0.19 0.26 0.23 -0.04 3.65 4.29 1yopA12 CYS 28 H -0.07 -0.04 -0.48 -0.55 8.50 7.37 1yopA12 CYS 28 HA -0.05 0.14 0.44 -0.75 4.58 4.36 1yopA12 CYS 28 HB2 -0.08 0.08 0.03 -0.04 2.97 2.97 1yopA12 CYS 28 HB3 -0.10 -0.05 0.05 -0.04 2.97 2.82 1yopA12 GLY 29 H -0.09 0.20 -0.20 -0.55 8.43 7.80 1yopA12 GLY 29 HA2 -0.05 0.07 0.30 -0.51 4.01 3.82 1yopA12 GLY 29 HA3 -0.06 0.10 0.61 -0.51 4.01 4.16 1yopA12 ASP 30 H -0.10 -0.01 -0.01 -0.55 8.40 7.73 1yopA12 ASP 30 HA -0.08 0.17 0.48 -0.75 4.63 4.45 1yopA12 ASP 30 HB2 -0.13 -0.11 0.05 -0.04 2.71 2.48 1yopA12 ASP 30 HB3 -0.12 0.04 0.08 -0.04 2.70 2.67 1yopA12 ARG 31 H -0.08 0.20 0.15 -0.55 8.46 8.17 1yopA12 ARG 31 HA -0.07 0.12 0.99 -0.75 4.34 4.63 1yopA12 ARG 31 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 1yopA12 ARG 31 HB3 0.00 0.06 -0.11 -0.04 1.80 1.71 1yopA12 ARG 31 HG2 -0.07 -0.08 -0.43 -0.04 1.67 1.04 1yopA12 ARG 31 HG3 -0.08 0.06 -0.23 -0.04 1.67 1.38 1yopA12 ARG 31 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 1yopA12 ARG 31 HD3 -0.03 -0.00 -0.10 -0.04 3.22 3.05 1yopA12 PHE 32 H 0.13 0.80 0.28 -0.55 8.34 9.00 1yopA12 PHE 32 HA 0.01 0.02 0.39 -0.75 4.62 4.29 1yopA12 PHE 32 HB2 0.11 0.11 0.12 -0.04 3.15 3.45 1yopA12 PHE 32 HB3 0.04 0.02 -0.01 -0.04 3.06 3.08 1yopA12 PHE 32 HD2 0.07 0.07 -0.07 -0.04 7.28 7.30 1yopA12 PHE 32 HE2 0.02 -0.03 -0.20 -0.04 7.38 7.13 1yopA12 PHE 32 HZ -0.00 0.19 -0.00 -0.04 7.32 7.46 1yopA12 GLN 33 H 0.25 0.17 0.10 -0.55 8.47 8.45 1yopA12 GLN 33 HA 0.04 0.09 0.54 -0.75 4.36 4.28 1yopA12 GLN 33 HB2 0.00 0.14 -0.26 -0.04 2.15 1.99 1yopA12 GLN 33 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 1yopA12 GLN 33 HG2 -0.25 -0.05 -0.21 -0.04 2.40 1.85 1yopA12 GLN 33 HG3 -0.04 0.02 -0.05 -0.04 2.39 2.27 1yopA12 GLN 33 HE21 -0.25 -0.03 -0.11 -0.04 6.97 6.53 1yopA12 GLN 33 HE22 -0.05 0.02 -0.05 -0.04 7.69 7.57 1yopA12 ILE 34 H -0.02 0.31 0.05 -0.55 8.25 8.04 1yopA12 ILE 34 HA -0.21 0.11 0.78 -0.75 4.18 4.11 1yopA12 ILE 34 HB -0.07 0.03 -0.16 -0.04 1.89 1.64 1yopA12 ILE 34 HG12 -0.12 0.05 -0.14 -0.04 1.49 1.25 1yopA12 ILE 34 HG13 -0.08 -0.12 0.13 -0.04 1.21 1.09 1yopA12 ILE 34 HG23 -0.01 0.06 -0.03 -0.04 0.93 0.90 1yopA12 ILE 34 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 1yopA12 TYR 35 H -0.11 0.14 0.19 -0.55 8.29 7.96 1yopA12 TYR 35 HA 0.10 0.32 0.98 -0.75 4.56 5.21 1yopA12 TYR 35 HB2 0.05 -0.11 0.15 -0.04 3.06 3.10 1yopA12 TYR 35 HB3 0.06 0.03 0.21 -0.04 2.98 3.24 1yopA12 TYR 35 HD2 0.04 0.05 -0.01 -0.04 7.15 7.19 1yopA12 TYR 35 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1yopA12 LEU 36 H 0.27 0.52 0.30 -0.55 8.37 8.91 1yopA12 LEU 36 HA 0.04 0.09 0.42 -0.75 4.35 4.14 1yopA12 LEU 36 HB2 0.33 0.04 0.17 -0.04 1.64 2.13 1yopA12 LEU 36 HB3 0.28 -0.00 0.05 -0.04 1.64 1.93 1yopA12 LEU 36 HG 0.35 0.08 0.00 -0.04 1.64 2.03 1yopA12 LEU 36 HD13 0.40 0.01 -0.01 -0.04 0.93 1.30 1yopA12 LEU 36 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.73 1yopA12 ASP 37 H 0.21 0.15 -0.06 -0.55 8.40 8.16 1yopA12 ASP 37 HA 0.25 0.12 0.42 -0.75 4.63 4.66 1yopA12 ASP 37 HB2 0.16 0.02 0.11 -0.04 2.71 2.97 1yopA12 ASP 37 HB3 0.15 0.04 -0.05 -0.04 2.70 2.80 1yopA12 ASP 38 H 0.17 0.03 -0.38 -0.55 8.40 7.67 1yopA12 ASP 38 HA 0.08 0.11 0.40 -0.75 4.63 4.47 1yopA12 ASP 38 HB2 0.05 0.09 0.22 -0.04 2.71 3.02 1yopA12 ASP 38 HB3 0.02 0.06 0.01 -0.04 2.70 2.74 1yopA12 MET 39 H -0.06 0.44 -0.02 -0.55 8.47 8.28 1yopA12 MET 39 HA -0.16 0.03 0.52 -0.75 4.52 4.15 1yopA12 MET 39 HB2 -1.62 0.08 0.08 -0.04 2.15 0.65 1yopA12 MET 39 HB3 -0.49 -0.02 0.08 -0.04 2.03 1.55 1yopA12 MET 39 HG2 -0.18 0.10 0.17 -0.04 2.63 2.68 1yopA12 MET 39 HG3 -0.67 -0.03 -0.09 -0.04 2.56 1.73 1yopA12 MET 39 HE3 -0.71 -0.00 -0.07 -0.04 2.10 1.28 1yopA12 PHE 40 H 0.13 0.36 -0.35 -0.55 8.34 7.92 1yopA12 PHE 40 HA 0.12 -0.01 0.37 -0.75 4.62 4.34 1yopA12 PHE 40 HB2 0.03 0.05 0.12 -0.04 3.15 3.31 1yopA12 PHE 40 HB3 0.03 0.05 0.15 -0.04 3.06 3.25 1yopA12 PHE 40 HD2 0.04 -0.02 0.00 -0.04 7.28 7.27 1yopA12 PHE 40 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.29 1yopA12 PHE 40 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1yopA12 GLU 41 H 0.09 0.44 -0.20 -0.55 8.60 8.38 1yopA12 GLU 41 HA -0.18 -0.01 0.38 -0.75 4.29 3.73 1yopA12 GLU 41 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 1yopA12 GLU 41 HB3 0.02 0.10 0.10 -0.04 1.99 2.16 1yopA12 GLU 41 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 1yopA12 GLU 41 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 1yopA12 GLY 42 H 0.02 0.15 -0.34 -0.55 8.43 7.70 1yopA12 GLY 42 HA2 0.05 0.05 0.19 -0.51 4.01 3.80 1yopA12 GLY 42 HA3 -0.00 0.10 0.71 -0.51 4.01 4.30 1yopA12 GLU 43 H 0.05 0.36 0.22 -0.55 8.60 8.68 1yopA12 GLU 43 HA 0.03 0.14 0.94 -0.75 4.29 4.64 1yopA12 GLU 43 HB2 -0.01 0.18 -0.22 -0.04 2.09 2.00 1yopA12 GLU 43 HB3 -0.07 -0.07 -0.12 -0.04 1.99 1.69 1yopA12 GLU 43 HG2 -0.02 -0.02 -0.21 -0.04 2.34 2.04 1yopA12 GLU 43 HG3 0.00 0.07 -0.02 -0.04 2.34 2.36 1yopA12 LYS 44 H 0.05 0.09 0.14 -0.55 8.42 8.14 1yopA12 LYS 44 HA 0.20 0.28 0.96 -0.75 4.32 5.00 1yopA12 LYS 44 HB2 0.06 0.00 0.06 -0.04 1.87 1.94 1yopA12 LYS 44 HB3 0.05 -0.03 -0.05 -0.04 1.79 1.72 1yopA12 LYS 44 HG2 0.11 0.00 0.01 -0.04 1.46 1.53 1yopA12 LYS 44 HG3 0.20 0.05 -0.29 -0.04 1.46 1.38 1yopA12 LYS 44 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1yopA12 LYS 44 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1yopA12 LYS 44 HE2 0.04 0.03 -0.14 -0.04 2.99 2.88 1yopA12 LYS 44 HE3 0.03 0.03 -0.09 -0.04 2.99 2.91 1yopA12 VAL 45 H 0.02 0.05 0.17 -0.55 8.24 7.93 1yopA12 VAL 45 HA -0.02 0.40 1.14 -0.75 4.13 4.89 1yopA12 VAL 45 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 1yopA12 VAL 45 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 1yopA12 VAL 45 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 1yopA12 ALA 46 H -0.10 0.33 0.26 -0.55 8.40 8.35 1yopA12 ALA 46 HA -0.01 0.19 0.82 -0.75 4.34 4.59 1yopA12 ALA 46 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.25 1yopA12 VAL 47 H 0.07 0.21 0.13 -0.55 8.24 8.10 1yopA12 VAL 47 HA 0.16 0.22 0.78 -0.75 4.13 4.54 1yopA12 VAL 47 HB 0.06 0.03 -0.17 -0.04 2.12 2.00 1yopA12 VAL 47 HG13 0.05 0.00 -0.01 -0.04 0.97 0.97 1yopA12 VAL 47 HG23 0.05 0.03 -0.26 -0.04 0.95 0.73 1yopA12 CYS 48 H 0.22 0.33 0.06 -0.55 8.50 8.55 1yopA12 CYS 48 HA -0.00 0.18 0.48 -0.75 4.58 4.48 1yopA12 CYS 48 HB2 -0.56 0.17 0.12 -0.04 2.97 2.66 1yopA12 CYS 48 HB3 -0.12 -0.28 0.22 -0.04 2.97 2.75 1yopA12 PRO 49 HA -0.01 0.18 0.45 -0.51 4.44 4.55 1yopA12 PRO 49 HB2 -0.02 0.05 0.18 -0.04 2.28 2.45 1yopA12 PRO 49 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1yopA12 PRO 49 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 1yopA12 PRO 49 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1yopA12 PRO 49 HD2 -0.13 0.02 0.13 -0.04 3.68 3.65 1yopA12 PRO 49 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 1yopA12 SER 50 H -0.08 -0.18 -0.73 -0.55 8.46 6.92 1yopA12 SER 50 HA -0.05 0.30 0.86 -0.75 4.49 4.85 1yopA12 SER 50 HB2 -0.09 0.03 -0.14 -0.04 3.95 3.71 1yopA12 SER 50 HB3 -0.11 -0.16 0.03 -0.04 3.93 3.65 1yopA12 CYS 51 H -0.11 -0.07 0.06 -0.55 8.50 7.84 1yopA12 CYS 51 HA -0.06 0.30 0.77 -0.75 4.58 4.84 1yopA12 CYS 51 HB2 -0.08 0.11 0.09 -0.04 2.97 3.05 1yopA12 CYS 51 HB3 -0.09 -0.01 0.03 -0.04 2.97 2.86 1yopA12 SER 52 H -0.05 -0.03 -0.07 -0.55 8.46 7.76 1yopA12 SER 52 HA 0.00 0.21 0.29 -0.75 4.49 4.24 1yopA12 SER 52 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1yopA12 SER 52 HB3 -0.01 -0.00 -0.28 -0.04 3.93 3.59 1yopA12 LEU 53 H -0.04 -0.11 -0.14 -0.55 8.37 7.53 1yopA12 LEU 53 HA -0.18 0.22 0.79 -0.75 4.35 4.42 1yopA12 LEU 53 HB2 -0.22 0.06 -0.05 -0.04 1.64 1.39 1yopA12 LEU 53 HB3 -0.06 -0.13 0.09 -0.04 1.64 1.50 1yopA12 LEU 53 HG -0.92 0.07 0.03 -0.04 1.64 0.79 1yopA12 LEU 53 HD13 -0.47 0.01 -0.03 -0.04 0.93 0.40 1yopA12 LEU 53 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.68 1yopA12 MET 54 H 0.08 0.21 0.22 -0.55 8.47 8.43 1yopA12 MET 54 HA 0.10 0.37 0.82 -0.75 4.52 5.06 1yopA12 MET 54 HB2 0.16 0.02 0.16 -0.04 2.15 2.46 1yopA12 MET 54 HB3 0.10 -0.02 -0.04 -0.04 2.03 2.02 1yopA12 MET 54 HG2 0.06 0.07 -0.22 -0.04 2.63 2.50 1yopA12 MET 54 HG3 0.08 -0.03 -0.11 -0.04 2.56 2.46 1yopA12 MET 54 HE3 0.04 0.01 -0.08 -0.04 2.10 2.02 1yopA12 ILE 55 H 0.01 0.48 0.33 -0.55 8.25 8.52 1yopA12 ILE 55 HA 0.08 0.00 0.88 -0.75 4.18 4.38 1yopA12 ILE 55 HB -0.02 0.06 -0.08 -0.04 1.89 1.81 1yopA12 ILE 55 HG12 -0.25 0.05 -0.07 -0.04 1.49 1.17 1yopA12 ILE 55 HG13 -0.29 -0.06 0.08 -0.04 1.21 0.90 1yopA12 ILE 55 HG23 0.14 -0.03 -0.23 -0.04 0.93 0.77 1yopA12 ILE 55 HD13 -0.39 -0.00 -0.17 -0.04 0.88 0.28 1yopA12 ASP 56 H 0.01 0.47 0.31 -0.55 8.40 8.63 1yopA12 ASP 56 HA -0.01 0.18 0.77 -0.75 4.63 4.81 1yopA12 ASP 56 HB2 -0.00 0.01 0.23 -0.04 2.71 2.92 1yopA12 ASP 56 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 1yopA12 VAL 57 H -0.03 0.60 0.31 -0.55 8.24 8.58 1yopA12 VAL 57 HA -0.04 0.23 1.01 -0.75 4.13 4.57 1yopA12 VAL 57 HB -0.15 -0.08 -0.06 -0.04 2.12 1.80 1yopA12 VAL 57 HG13 -0.06 0.05 0.08 -0.04 0.97 1.00 1yopA12 VAL 57 HG23 -0.06 -0.01 -0.32 -0.04 0.95 0.53 1yopA12 VAL 58 H -0.01 0.50 0.28 -0.55 8.24 8.46 1yopA12 VAL 58 HA 0.00 0.10 0.65 -0.75 4.13 4.13 1yopA12 VAL 58 HB -0.03 0.04 0.04 -0.04 2.12 2.12 1yopA12 VAL 58 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1yopA12 VAL 58 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 1yopA12 PHE 59 H -0.25 0.25 0.25 -0.55 8.34 8.04 1yopA12 PHE 59 HA -0.05 0.01 0.88 -0.75 4.62 4.71 1yopA12 PHE 59 HB2 -0.08 -0.08 0.12 -0.04 3.15 3.07 1yopA12 PHE 59 HB3 -0.08 0.09 -0.16 -0.04 3.06 2.88 1yopA12 PHE 59 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.23 1yopA12 PHE 59 HE2 0.03 0.06 -0.07 -0.04 7.38 7.35 1yopA12 PHE 59 HZ 0.02 0.19 -0.05 -0.04 7.32 7.43 1yopA12 ASP 60 H 0.17 0.18 0.17 -0.55 8.40 8.37 1yopA12 ASP 60 HA -0.12 0.26 0.99 -0.75 4.63 5.01 1yopA12 ASP 60 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 1yopA12 ASP 60 HB3 -0.01 -0.15 0.03 -0.04 2.70 2.52 1yopA12 LYS 61 H -0.03 0.22 0.18 -0.55 8.42 8.24 1yopA12 LYS 61 HA 0.17 0.18 0.56 -0.75 4.32 4.47 1yopA12 LYS 61 HB2 0.03 -0.02 0.17 -0.04 1.87 2.00 1yopA12 LYS 61 HB3 0.09 0.05 0.01 -0.04 1.79 1.91 1yopA12 LYS 61 HG2 0.28 0.04 -0.00 -0.04 1.46 1.73 1yopA12 LYS 61 HG3 0.03 0.02 0.03 -0.04 1.46 1.51 1yopA12 LYS 61 HD2 0.12 -0.02 0.02 -0.04 1.69 1.76 1yopA12 LYS 61 HD3 0.39 0.02 0.02 -0.04 1.68 2.08 1yopA12 LYS 61 HE2 0.03 0.08 0.02 -0.04 2.99 3.08 1yopA12 LYS 61 HE3 0.07 0.03 0.00 -0.04 2.99 3.06 1yopA12 GLU 62 H -0.02 0.10 0.03 -0.55 8.60 8.17 1yopA12 GLU 62 HA -0.05 0.13 0.39 -0.75 4.29 4.00 1yopA12 GLU 62 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1yopA12 GLU 62 HB3 -0.06 0.02 -0.02 -0.04 1.99 1.89 1yopA12 GLU 62 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 1yopA12 GLU 62 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 1yopA12 ASP 63 H -0.05 0.02 -0.46 -0.55 8.40 7.37 1yopA12 ASP 63 HA -0.32 0.09 0.32 -0.75 4.63 3.96 1yopA12 ASP 63 HB2 0.00 0.09 0.05 -0.04 2.71 2.80 1yopA12 ASP 63 HB3 -0.04 0.06 -0.08 -0.04 2.70 2.60 1yopA12 LEU 64 H 0.01 0.27 -0.31 -0.55 8.37 7.79 1yopA12 LEU 64 HA 0.27 0.01 0.37 -0.75 4.35 4.25 1yopA12 LEU 64 HB2 -0.07 0.27 0.22 -0.04 1.64 2.02 1yopA12 LEU 64 HB3 -0.23 0.01 -0.02 -0.04 1.64 1.35 1yopA12 LEU 64 HG 0.12 -0.09 0.07 -0.04 1.64 1.70 1yopA12 LEU 64 HD13 0.14 0.01 0.08 -0.04 0.93 1.12 1yopA12 LEU 64 HD23 -0.09 0.04 -0.00 -0.04 0.89 0.79 1yopA12 ALA 65 H -0.10 0.34 -0.12 -0.55 8.40 7.96 1yopA12 ALA 65 HA -0.14 0.04 0.39 -0.75 4.34 3.87 1yopA12 ALA 65 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 1yopA12 GLU 66 H -0.12 0.39 -0.29 -0.55 8.60 8.04 1yopA12 GLU 66 HA -0.05 0.06 0.47 -0.75 4.29 4.01 1yopA12 GLU 66 HB2 -0.19 0.05 0.11 -0.04 2.09 2.02 1yopA12 GLU 66 HB3 -0.39 0.05 0.04 -0.04 1.99 1.64 1yopA12 GLU 66 HG2 -0.15 -0.01 -0.02 -0.04 2.34 2.12 1yopA12 GLU 66 HG3 -0.08 -0.00 0.07 -0.04 2.34 2.29 1yopA12 TYR 67 H -0.08 0.68 -0.02 -0.55 8.29 8.32 1yopA12 TYR 67 HA 0.06 0.05 0.47 -0.75 4.56 4.38 1yopA12 TYR 67 HB2 0.20 0.08 0.16 -0.04 3.06 3.45 1yopA12 TYR 67 HB3 0.24 -0.08 -0.00 -0.04 2.98 3.10 1yopA12 TYR 67 HD2 -0.14 -0.04 -0.17 -0.04 7.15 6.76 1yopA12 TYR 67 HE2 -0.32 -0.02 -0.09 -0.04 6.85 6.37 1yopA12 TYR 68 H 0.38 0.67 -0.07 -0.55 8.29 8.72 1yopA12 TYR 68 HA 0.08 -0.05 0.45 -0.75 4.56 4.29 1yopA12 TYR 68 HB2 -0.00 0.12 0.16 -0.04 3.06 3.29 1yopA12 TYR 68 HB3 -0.00 0.02 -0.01 -0.04 2.98 2.95 1yopA12 TYR 68 HD2 0.03 0.11 0.03 -0.04 7.15 7.28 1yopA12 TYR 68 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 1yopA12 GLU 69 H 0.13 0.32 -0.30 -0.55 8.60 8.20 1yopA12 GLU 69 HA 0.06 0.10 0.55 -0.75 4.29 4.25 1yopA12 GLU 69 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1yopA12 GLU 69 HB3 0.04 -0.02 0.09 -0.04 1.99 2.05 1yopA12 GLU 69 HG2 0.03 0.14 0.28 -0.04 2.34 2.75 1yopA12 GLU 69 HG3 0.03 0.12 0.05 -0.04 2.34 2.50 1yopA12 GLU 70 H 0.10 0.40 -0.09 -0.55 8.60 8.46 1yopA12 GLU 70 HA 0.07 0.05 0.47 -0.75 4.29 4.12 1yopA12 GLU 70 HB2 0.16 0.01 0.20 -0.04 2.09 2.42 1yopA12 GLU 70 HB3 0.16 -0.04 -0.01 -0.04 1.99 2.06 1yopA12 GLU 70 HG2 0.05 -0.02 0.03 -0.04 2.34 2.35 1yopA12 GLU 70 HG3 0.02 0.09 0.05 -0.04 2.34 2.45 1yopA12 ALA 71 H 0.15 0.53 -0.15 -0.55 8.40 8.38 1yopA12 ALA 71 HA 0.09 0.11 0.63 -0.75 4.34 4.41 1yopA12 ALA 71 HB3 0.11 -0.07 0.03 -0.04 1.41 1.44 1yopA12 GLY 72 H -0.01 0.22 0.01 -0.55 8.43 8.11 1yopA12 GLY 72 HA2 -0.07 0.09 0.36 -0.51 4.01 3.88 1yopA12 GLY 72 HA3 -0.09 0.11 0.51 -0.51 4.01 4.03 1yopA12 ILE 73 H -0.17 -0.00 0.07 -0.55 8.25 7.60 1yopA12 ILE 73 HA -0.13 0.06 0.32 -0.75 4.18 3.68 1yopA12 ILE 73 HB -0.21 -0.11 0.00 -0.04 1.89 1.53 1yopA12 ILE 73 HG12 -0.14 -0.07 -0.07 -0.04 1.49 1.17 1yopA12 ILE 73 HG13 -0.07 0.35 -0.09 -0.04 1.21 1.36 1yopA12 ILE 73 HG23 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1yopA12 ILE 73 HD13 -0.07 -0.03 0.03 -0.04 0.88 0.77 1yopA12 HIS 74 H 0.01 0.08 0.16 -0.55 8.41 8.12 1yopA12 HIS 74 HA -0.02 0.18 0.77 -0.75 4.63 4.81 1yopA12 HIS 74 HB2 -0.03 -0.05 0.11 -0.04 3.26 3.25 1yopA12 HIS 74 HB3 -0.02 0.04 0.08 -0.04 3.20 3.26 1yopA12 HIS 74 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1yopA12 HIS 74 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 1yopA12 PRO 75 HA 0.02 0.03 0.32 -0.51 4.44 4.31 1yopA12 PRO 75 HB2 0.03 0.03 -0.10 -0.04 2.28 2.20 1yopA12 PRO 75 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1yopA12 PRO 75 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 1yopA12 PRO 75 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1yopA12 PRO 75 HD2 0.15 0.07 0.16 -0.04 3.68 4.02 1yopA12 PRO 75 HD3 0.10 0.16 0.21 -0.04 3.65 4.08 1yopA12 PRO 76 HA -0.01 0.02 0.44 -0.51 4.44 4.38 1yopA12 PRO 76 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1yopA12 PRO 76 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1yopA12 PRO 76 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 1yopA12 PRO 76 HG3 0.00 0.00 0.08 -0.04 2.03 2.08 1yopA12 PRO 76 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1yopA12 PRO 76 HD3 0.01 0.12 0.16 -0.04 3.65 3.89 1yopA12 GLU 77 H -0.01 0.08 0.13 -0.55 8.60 8.24 1yopA12 GLU 77 HA -0.01 0.02 0.33 -0.75 4.29 3.88 1yopA12 GLU 77 HB2 -0.00 0.15 -0.23 -0.04 2.09 1.96 1yopA12 GLU 77 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1yopA12 GLU 77 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.24 1yopA12 GLU 77 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 1yopA12 PRO 78 HA -0.01 0.04 0.35 -0.51 4.44 4.30 1yopA12 PRO 78 HB2 -0.04 0.02 0.03 -0.04 2.28 2.24 1yopA12 PRO 78 HB3 -0.05 0.05 0.05 -0.04 2.02 2.04 1yopA12 PRO 78 HG2 -0.03 0.02 0.12 -0.04 2.03 2.11 1yopA12 PRO 78 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1yopA12 PRO 78 HD2 -0.02 0.04 0.16 -0.04 3.68 3.82 1yopA12 PRO 78 HD3 -0.02 0.14 0.12 -0.04 3.65 3.85 1yopA12 ILE 79 H -0.01 0.16 0.18 -0.55 8.25 8.02 1yopA12 ILE 79 HA -0.01 0.04 0.35 -0.75 4.18 3.80 1yopA12 ILE 79 HB -0.01 0.16 0.23 -0.04 1.89 2.22 1yopA12 ILE 79 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.43 1yopA12 ILE 79 HG13 -0.02 -0.12 -0.40 -0.04 1.21 0.63 1yopA12 ILE 79 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1yopA12 ILE 79 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 1yopA12 ALA 80 H -0.00 0.16 0.04 -0.55 8.40 8.05 1yopA12 ALA 80 HA -0.00 0.10 0.78 -0.75 4.34 4.47 1yopA12 ALA 80 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1yopA12 ALA 81 H -0.00 0.18 -0.05 -0.55 8.40 7.98 1yopA12 ALA 81 HA -0.00 -0.07 0.31 -0.75 4.34 3.82 1yopA12 ALA 81 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 1yopA12 ALA 82 H -0.00 0.03 0.05 -0.55 8.40 7.93 1yopA12 ALA 82 HA -0.00 -0.10 0.38 -0.75 4.34 3.86 1yopA12 ALA 82 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36 1yopA12 ALA 83 H -0.00 0.03 -0.00 -0.55 8.40 7.88 1yopA12 ALA 83 HA -0.00 0.31 0.68 -0.75 4.34 4.57 1yopA12 ALA 83 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32