============================================================================= 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 -12.228 15.837 3.041 -99.200 -91.000 PHE 15 1.000 5.880 1.088 -10.248 -99.200 -91.000 PHE 22 1.000 1.938 -0.119 -5.635 -99.200 -91.000 TYR 24 0.840 -0.927 10.588 -5.447 -99.200 -91.000 PHE 32 1.000 -2.137 7.129 2.447 -99.200 -91.000 TYR 35 0.840 6.395 -3.675 3.517 -99.200 -91.000 PHE 40 1.000 -1.910 -11.812 0.157 -99.200 -91.000 PHE 59 1.000 -6.107 -4.373 -0.926 -99.200 -91.000 TYR 67 0.840 3.245 -4.473 -8.554 -99.200 -91.000 TYR 68 0.840 5.917 -11.336 -0.984 -99.200 -91.000 HIS 74 0.900 19.450 -6.525 -1.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yopA16 MET 1 HA 0.00 -0.08 0.24 -0.75 4.52 3.93 1yopA16 MET 1 HB2 0.01 0.02 -0.03 -0.04 2.15 2.11 1yopA16 MET 1 HB3 0.01 -0.02 0.06 -0.04 2.03 2.03 1yopA16 MET 1 HG2 0.01 -0.02 0.11 -0.04 2.63 2.69 1yopA16 MET 1 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.51 1yopA16 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1yopA16 VAL 2 H 0.01 0.17 0.15 -0.55 8.24 8.02 1yopA16 VAL 2 HA 0.02 0.20 0.80 -0.75 4.13 4.40 1yopA16 VAL 2 HB 0.02 -0.17 0.12 -0.04 2.12 2.05 1yopA16 VAL 2 HG13 0.01 0.07 -0.15 -0.04 0.97 0.86 1yopA16 VAL 2 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1yopA16 SER 3 H 0.03 0.13 0.09 -0.55 8.46 8.17 1yopA16 SER 3 HA 0.06 0.25 0.85 -0.75 4.49 4.90 1yopA16 SER 3 HB2 0.04 -0.02 0.06 -0.04 3.95 3.98 1yopA16 SER 3 HB3 0.06 -0.01 0.24 -0.04 3.93 4.17 1yopA16 THR 4 H 0.04 0.06 -0.07 -0.55 8.28 7.76 1yopA16 THR 4 HA 0.09 0.30 0.73 -0.75 4.39 4.75 1yopA16 THR 4 HB 0.03 0.02 -0.09 -0.04 4.32 4.24 1yopA16 THR 4 HG23 0.03 -0.03 -0.19 -0.04 1.22 1.00 1yopA16 TYR 5 H 0.15 0.29 0.31 -0.55 8.29 8.49 1yopA16 TYR 5 HA -0.01 0.21 0.91 -0.75 4.56 4.92 1yopA16 TYR 5 HB2 -0.02 0.03 0.13 -0.04 3.06 3.16 1yopA16 TYR 5 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 1yopA16 TYR 5 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.95 1yopA16 TYR 5 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1yopA16 ASP 6 H 0.08 0.12 0.27 -0.55 8.40 8.33 1yopA16 ASP 6 HA 0.00 0.20 0.63 -0.75 4.63 4.71 1yopA16 ASP 6 HB2 0.03 -0.05 -0.08 -0.04 2.71 2.57 1yopA16 ASP 6 HB3 -0.01 0.01 0.02 -0.04 2.70 2.69 1yopA16 GLU 7 H -0.01 0.23 0.15 -0.55 8.60 8.42 1yopA16 GLU 7 HA -0.02 0.14 1.11 -0.75 4.29 4.76 1yopA16 GLU 7 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 1yopA16 GLU 7 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 1yopA16 GLU 7 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.29 1yopA16 GLU 7 HG3 -0.01 -0.10 -0.41 -0.04 2.34 1.79 1yopA16 ILE 8 H -0.04 0.44 0.23 -0.55 8.25 8.32 1yopA16 ILE 8 HA -0.06 0.17 0.94 -0.75 4.18 4.48 1yopA16 ILE 8 HB -0.12 -0.02 -0.11 -0.04 1.89 1.61 1yopA16 ILE 8 HG12 -0.20 0.06 -0.12 -0.04 1.49 1.19 1yopA16 ILE 8 HG13 -0.09 0.02 -0.41 -0.04 1.21 0.69 1yopA16 ILE 8 HG23 -0.18 0.04 -0.05 -0.04 0.93 0.69 1yopA16 ILE 8 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.53 1yopA16 GLU 9 H -0.04 0.19 0.15 -0.55 8.60 8.35 1yopA16 GLU 9 HA -0.01 0.13 0.86 -0.75 4.29 4.52 1yopA16 GLU 9 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1yopA16 GLU 9 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 1yopA16 GLU 9 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1yopA16 GLU 9 HG3 -0.02 0.01 -0.15 -0.04 2.34 2.14 1yopA16 ILE 10 H 0.01 0.40 0.05 -0.55 8.25 8.17 1yopA16 ILE 10 HA 0.03 0.11 0.21 -0.75 4.18 3.78 1yopA16 ILE 10 HB 0.02 0.03 -0.12 -0.04 1.89 1.78 1yopA16 ILE 10 HG12 -0.28 -0.09 -0.01 -0.04 1.49 1.07 1yopA16 ILE 10 HG13 -0.22 0.07 -0.10 -0.04 1.21 0.91 1yopA16 ILE 10 HG23 0.02 0.01 0.06 -0.04 0.93 0.98 1yopA16 ILE 10 HD13 -0.40 0.02 -0.08 -0.04 0.88 0.38 1yopA16 GLU 11 H 0.05 0.04 -0.30 -0.55 8.60 7.84 1yopA16 GLU 11 HA 0.17 0.09 0.37 -0.75 4.29 4.17 1yopA16 GLU 11 HB2 0.08 0.06 0.03 -0.04 2.09 2.22 1yopA16 GLU 11 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 1yopA16 GLU 11 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1yopA16 GLU 11 HG3 0.04 0.04 -0.13 -0.04 2.34 2.25 1yopA16 ASP 12 H 0.05 0.24 -0.51 -0.55 8.40 7.64 1yopA16 ASP 12 HA 0.07 0.16 0.68 -0.75 4.63 4.79 1yopA16 ASP 12 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 1yopA16 ASP 12 HB3 -0.01 0.00 0.21 -0.04 2.70 2.87 1yopA16 MET 13 H 0.18 0.37 -0.60 -0.55 8.47 7.87 1yopA16 MET 13 HA 0.22 0.11 0.85 -0.75 4.52 4.94 1yopA16 MET 13 HB2 0.24 0.13 -0.01 -0.04 2.15 2.47 1yopA16 MET 13 HB3 0.40 0.04 -0.16 -0.04 2.03 2.26 1yopA16 MET 13 HG2 0.14 -0.03 -0.20 -0.04 2.63 2.51 1yopA16 MET 13 HG3 -0.04 0.10 -0.35 -0.04 2.56 2.22 1yopA16 MET 13 HE3 0.10 -0.01 -0.23 -0.04 2.10 1.91 1yopA16 THR 14 H 0.13 0.26 0.23 -0.55 8.28 8.36 1yopA16 THR 14 HA -0.42 0.02 0.52 -0.75 4.39 3.75 1yopA16 THR 14 HB -0.12 0.01 0.11 -0.04 4.32 4.28 1yopA16 THR 14 HG23 -0.32 0.02 0.07 -0.04 1.22 0.95 1yopA16 PHE 15 H -1.22 0.13 0.26 -0.55 8.34 6.95 1yopA16 PHE 15 HA -1.34 0.16 0.93 -0.75 4.62 3.63 1yopA16 PHE 15 HB2 -0.72 -0.07 0.02 -0.04 3.15 2.33 1yopA16 PHE 15 HB3 -1.63 0.05 0.00 -0.04 3.06 1.45 1yopA16 PHE 15 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.06 1yopA16 PHE 15 HE2 0.01 0.01 0.03 -0.04 7.38 7.39 1yopA16 PHE 15 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 1yopA16 GLU 16 H -0.27 0.19 0.13 -0.55 8.60 8.11 1yopA16 GLU 16 HA -0.02 0.21 0.90 -0.75 4.29 4.63 1yopA16 GLU 16 HB2 -0.11 0.13 -0.10 -0.04 2.09 1.97 1yopA16 GLU 16 HB3 -0.10 -0.17 0.22 -0.04 1.99 1.90 1yopA16 GLU 16 HG2 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1yopA16 GLU 16 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.28 1yopA16 PRO 17 HA -0.06 0.08 0.43 -0.51 4.44 4.38 1yopA16 PRO 17 HB2 -0.03 0.10 0.01 -0.04 2.28 2.31 1yopA16 PRO 17 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1yopA16 PRO 17 HG2 -0.07 0.11 0.03 -0.04 2.03 2.07 1yopA16 PRO 17 HG3 -0.20 0.04 0.02 -0.04 2.03 1.86 1yopA16 PRO 17 HD2 0.06 0.16 0.11 -0.04 3.68 3.97 1yopA16 PRO 17 HD3 0.14 0.10 -0.29 -0.04 3.65 3.55 1yopA16 GLU 18 H -0.02 0.08 -0.44 -0.55 8.60 7.67 1yopA16 GLU 18 HA -0.01 0.16 0.30 -0.75 4.29 3.98 1yopA16 GLU 18 HB2 0.01 0.06 0.00 -0.04 2.09 2.12 1yopA16 GLU 18 HB3 -0.00 0.01 0.06 -0.04 1.99 2.01 1yopA16 GLU 18 HG2 -0.04 -0.14 -0.06 -0.04 2.34 2.06 1yopA16 GLU 18 HG3 -0.03 0.07 -0.14 -0.04 2.34 2.20 1yopA16 ASN 19 H -0.06 0.22 -0.21 -0.55 8.53 7.94 1yopA16 ASN 19 HA -0.01 0.22 0.79 -0.75 4.76 5.01 1yopA16 ASN 19 HB2 -0.08 -0.06 -0.06 -0.04 2.88 2.65 1yopA16 ASN 19 HB3 -0.12 -0.01 0.09 -0.04 2.79 2.71 1yopA16 ASN 19 HD21 -0.00 -0.16 -0.47 -0.04 7.03 6.36 1yopA16 ASN 19 HD22 0.02 0.00 -0.09 -0.04 7.74 7.64 1yopA16 GLN 20 H -0.07 0.14 -0.08 -0.55 8.47 7.91 1yopA16 GLN 20 HA -0.05 -0.05 0.30 -0.75 4.36 3.81 1yopA16 GLN 20 HB2 0.08 0.14 0.13 -0.04 2.15 2.46 1yopA16 GLN 20 HB3 0.10 -0.11 0.13 -0.04 2.02 2.10 1yopA16 GLN 20 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 1yopA16 GLN 20 HG3 -0.04 0.00 -0.24 -0.04 2.39 2.08 1yopA16 GLN 20 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.97 1yopA16 GLN 20 HE22 -0.48 0.05 0.02 -0.04 7.69 7.23 1yopA16 MET 21 H -0.11 0.21 0.09 -0.55 8.47 8.11 1yopA16 MET 21 HA -0.02 0.06 0.69 -0.75 4.52 4.49 1yopA16 MET 21 HB2 -0.15 0.04 -0.07 -0.04 2.15 1.93 1yopA16 MET 21 HB3 -0.56 0.12 -0.17 -0.04 2.03 1.38 1yopA16 MET 21 HG2 -0.23 -0.03 -0.33 -0.04 2.63 2.00 1yopA16 MET 21 HG3 -0.12 -0.05 -0.16 -0.04 2.56 2.19 1yopA16 MET 21 HE3 -0.10 -0.00 -0.10 -0.04 2.10 1.85 1yopA16 PHE 22 H 0.22 0.52 0.28 -0.55 8.34 8.80 1yopA16 PHE 22 HA -0.01 0.21 1.07 -0.75 4.62 5.13 1yopA16 PHE 22 HB2 0.01 -0.09 0.06 -0.04 3.15 3.09 1yopA16 PHE 22 HB3 0.04 0.07 -0.10 -0.04 3.06 3.04 1yopA16 PHE 22 HD2 -0.02 -0.06 -0.30 -0.04 7.28 6.86 1yopA16 PHE 22 HE2 -0.19 0.05 -0.11 -0.04 7.38 7.09 1yopA16 PHE 22 HZ -0.36 -0.03 -0.09 -0.04 7.32 6.80 1yopA16 THR 23 H 0.00 0.56 0.15 -0.55 8.28 8.44 1yopA16 THR 23 HA 0.13 0.27 0.77 -0.75 4.39 4.81 1yopA16 THR 23 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1yopA16 THR 23 HG23 -0.02 -0.02 -0.27 -0.04 1.22 0.87 1yopA16 TYR 24 H 0.21 0.39 0.14 -0.55 8.29 8.48 1yopA16 TYR 24 HA 0.01 0.14 0.57 -0.75 4.56 4.53 1yopA16 TYR 24 HB2 0.07 0.06 -0.13 -0.04 3.06 3.02 1yopA16 TYR 24 HB3 0.09 -0.11 -0.10 -0.04 2.98 2.82 1yopA16 TYR 24 HD2 0.00 -0.12 -0.27 -0.04 7.15 6.72 1yopA16 TYR 24 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1yopA16 PRO 25 HA -0.05 0.08 0.51 -0.51 4.44 4.46 1yopA16 PRO 25 HB2 -0.17 0.10 0.04 -0.04 2.28 2.21 1yopA16 PRO 25 HB3 -0.16 0.02 0.08 -0.04 2.02 1.93 1yopA16 PRO 25 HG2 -0.75 0.03 0.12 -0.04 2.03 1.40 1yopA16 PRO 25 HG3 -0.35 0.04 0.08 -0.04 2.03 1.76 1yopA16 PRO 25 HD2 -1.31 0.11 0.20 -0.04 3.68 2.64 1yopA16 PRO 25 HD3 -0.33 0.12 0.13 -0.04 3.65 3.53 1yopA16 CYS 26 H 0.09 0.22 0.49 -0.55 8.50 8.76 1yopA16 CYS 26 HA 0.13 0.08 0.37 -0.75 4.58 4.41 1yopA16 CYS 26 HB2 0.11 -0.02 0.06 -0.04 2.97 3.08 1yopA16 CYS 26 HB3 0.06 -0.04 0.01 -0.04 2.97 2.96 1yopA16 PRO 27 HA 0.03 0.14 0.32 -0.51 4.44 4.42 1yopA16 PRO 27 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.19 1yopA16 PRO 27 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1yopA16 PRO 27 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1yopA16 PRO 27 HG3 0.06 0.10 0.08 -0.04 2.03 2.23 1yopA16 PRO 27 HD2 -0.02 0.00 0.17 -0.04 3.68 3.79 1yopA16 PRO 27 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 1yopA16 CYS 28 H -0.01 -0.04 -0.48 -0.55 8.50 7.42 1yopA16 CYS 28 HA -0.02 0.13 0.43 -0.75 4.58 4.37 1yopA16 CYS 28 HB2 -0.02 0.08 0.03 -0.04 2.97 3.02 1yopA16 CYS 28 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.90 1yopA16 GLY 29 H 0.01 0.23 -0.24 -0.55 8.43 7.88 1yopA16 GLY 29 HA2 -0.00 0.08 0.26 -0.51 4.01 3.84 1yopA16 GLY 29 HA3 -0.00 0.10 0.60 -0.51 4.01 4.20 1yopA16 ASP 30 H 0.02 -0.04 -0.02 -0.55 8.40 7.81 1yopA16 ASP 30 HA 0.02 0.17 0.44 -0.75 4.63 4.51 1yopA16 ASP 30 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 1yopA16 ASP 30 HB3 0.06 -0.07 -0.05 -0.04 2.70 2.61 1yopA16 ARG 31 H 0.04 0.19 0.14 -0.55 8.46 8.28 1yopA16 ARG 31 HA 0.08 0.05 1.09 -0.75 4.34 4.81 1yopA16 ARG 31 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 1yopA16 ARG 31 HB3 0.02 0.03 0.02 -0.04 1.80 1.84 1yopA16 ARG 31 HG2 0.04 -0.04 -0.31 -0.04 1.67 1.32 1yopA16 ARG 31 HG3 -0.03 0.00 -0.24 -0.04 1.67 1.35 1yopA16 ARG 31 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.08 1yopA16 ARG 31 HD3 -0.04 -0.00 -0.15 -0.04 3.22 2.98 1yopA16 PHE 32 H 0.28 0.73 0.37 -0.55 8.34 9.17 1yopA16 PHE 32 HA 0.04 0.02 0.46 -0.75 4.62 4.38 1yopA16 PHE 32 HB2 0.11 0.05 0.14 -0.04 3.15 3.41 1yopA16 PHE 32 HB3 0.10 -0.01 -0.06 -0.04 3.06 3.05 1yopA16 PHE 32 HD2 0.04 -0.03 -0.11 -0.04 7.28 7.14 1yopA16 PHE 32 HE2 0.02 -0.05 -0.40 -0.04 7.38 6.91 1yopA16 PHE 32 HZ 0.02 -0.10 -0.42 -0.04 7.32 6.77 1yopA16 GLN 33 H -0.60 0.18 0.20 -0.55 8.47 7.70 1yopA16 GLN 33 HA -0.03 0.32 0.79 -0.75 4.36 4.69 1yopA16 GLN 33 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.97 1yopA16 GLN 33 HB3 -0.05 0.10 -0.15 -0.04 2.02 1.89 1yopA16 GLN 33 HG2 -0.12 -0.01 0.04 -0.04 2.40 2.27 1yopA16 GLN 33 HG3 -0.16 -0.03 0.07 -0.04 2.39 2.23 1yopA16 GLN 33 HE21 -0.05 -0.02 0.03 -0.04 6.97 6.88 1yopA16 GLN 33 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 1yopA16 ILE 34 H -0.02 0.49 0.22 -0.55 8.25 8.39 1yopA16 ILE 34 HA -0.06 0.10 0.75 -0.75 4.18 4.21 1yopA16 ILE 34 HB -0.09 0.05 -0.18 -0.04 1.89 1.63 1yopA16 ILE 34 HG12 -0.07 0.01 -0.17 -0.04 1.49 1.22 1yopA16 ILE 34 HG13 -0.04 -0.10 0.10 -0.04 1.21 1.14 1yopA16 ILE 34 HG23 0.05 0.01 -0.06 -0.04 0.93 0.90 1yopA16 ILE 34 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.72 1yopA16 TYR 35 H 0.10 0.15 0.17 -0.55 8.29 8.16 1yopA16 TYR 35 HA 0.03 0.28 0.86 -0.75 4.56 4.98 1yopA16 TYR 35 HB2 -0.01 0.05 0.16 -0.04 3.06 3.22 1yopA16 TYR 35 HB3 0.01 -0.27 0.08 -0.04 2.98 2.76 1yopA16 TYR 35 HD2 0.04 -0.22 0.12 -0.04 7.15 7.05 1yopA16 TYR 35 HE2 0.03 -0.02 0.09 -0.04 6.85 6.92 1yopA16 LEU 36 H 0.21 0.59 0.28 -0.55 8.37 8.91 1yopA16 LEU 36 HA 0.06 0.05 0.37 -0.75 4.35 4.08 1yopA16 LEU 36 HB2 0.29 0.13 0.17 -0.04 1.64 2.19 1yopA16 LEU 36 HB3 0.28 0.05 -0.03 -0.04 1.64 1.90 1yopA16 LEU 36 HG 0.11 -0.04 -0.04 -0.04 1.64 1.64 1yopA16 LEU 36 HD13 0.16 0.06 -0.32 -0.04 0.93 0.80 1yopA16 LEU 36 HD23 0.21 0.02 -0.10 -0.04 0.89 0.98 1yopA16 ASP 37 H 0.41 0.20 -0.02 -0.55 8.40 8.44 1yopA16 ASP 37 HA 0.21 0.10 0.38 -0.75 4.63 4.57 1yopA16 ASP 37 HB2 0.15 0.08 0.12 -0.04 2.71 3.02 1yopA16 ASP 37 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 1yopA16 ASP 38 H 0.10 0.04 -0.41 -0.55 8.40 7.59 1yopA16 ASP 38 HA -0.01 0.07 0.38 -0.75 4.63 4.32 1yopA16 ASP 38 HB2 0.06 0.07 0.19 -0.04 2.71 2.99 1yopA16 ASP 38 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1yopA16 MET 39 H -0.08 0.45 -0.15 -0.55 8.47 8.15 1yopA16 MET 39 HA -0.48 -0.08 0.46 -0.75 4.52 3.67 1yopA16 MET 39 HB2 -0.38 0.16 0.12 -0.04 2.15 2.00 1yopA16 MET 39 HB3 -1.71 -0.02 0.03 -0.04 2.03 0.28 1yopA16 MET 39 HG2 -0.38 -0.02 0.04 -0.04 2.63 2.23 1yopA16 MET 39 HG3 -0.21 0.15 -0.01 -0.04 2.56 2.45 1yopA16 MET 39 HE3 -0.25 -0.01 -0.14 -0.04 2.10 1.67 1yopA16 PHE 40 H 0.07 0.33 -0.37 -0.55 8.34 7.81 1yopA16 PHE 40 HA 0.05 -0.03 0.31 -0.75 4.62 4.21 1yopA16 PHE 40 HB2 -0.02 0.01 0.16 -0.04 3.15 3.25 1yopA16 PHE 40 HB3 -0.02 0.06 0.02 -0.04 3.06 3.07 1yopA16 PHE 40 HD2 -0.02 0.03 -0.02 -0.04 7.28 7.23 1yopA16 PHE 40 HE2 -0.05 -0.00 -0.03 -0.04 7.38 7.25 1yopA16 PHE 40 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 1yopA16 GLU 41 H 0.10 0.31 -0.25 -0.55 8.60 8.23 1yopA16 GLU 41 HA 0.09 0.01 0.41 -0.75 4.29 4.04 1yopA16 GLU 41 HB2 0.02 0.17 0.17 -0.04 2.09 2.42 1yopA16 GLU 41 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.91 1yopA16 GLU 41 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1yopA16 GLU 41 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 1yopA16 GLY 42 H 0.02 0.18 -0.16 -0.55 8.43 7.93 1yopA16 GLY 42 HA2 0.20 0.07 0.21 -0.51 4.01 3.98 1yopA16 GLY 42 HA3 0.09 0.11 0.71 -0.51 4.01 4.42 1yopA16 GLU 43 H -0.12 0.31 0.17 -0.55 8.60 8.41 1yopA16 GLU 43 HA 0.03 0.14 0.81 -0.75 4.29 4.52 1yopA16 GLU 43 HB2 -0.11 0.08 -0.16 -0.04 2.09 1.86 1yopA16 GLU 43 HB3 -0.19 -0.03 0.10 -0.04 1.99 1.83 1yopA16 GLU 43 HG2 -0.04 -0.06 -0.08 -0.04 2.34 2.12 1yopA16 GLU 43 HG3 0.01 0.02 -0.17 -0.04 2.34 2.15 1yopA16 LYS 44 H 0.11 0.21 0.13 -0.55 8.42 8.32 1yopA16 LYS 44 HA 0.29 0.26 0.93 -0.75 4.32 5.05 1yopA16 LYS 44 HB2 0.11 0.03 0.09 -0.04 1.87 2.06 1yopA16 LYS 44 HB3 0.09 -0.03 -0.02 -0.04 1.79 1.79 1yopA16 LYS 44 HG2 0.07 -0.01 0.01 -0.04 1.46 1.49 1yopA16 LYS 44 HG3 0.33 -0.00 -0.22 -0.04 1.46 1.53 1yopA16 LYS 44 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1yopA16 LYS 44 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1yopA16 LYS 44 HE2 0.15 -0.01 -0.11 -0.04 2.99 2.98 1yopA16 LYS 44 HE3 0.09 0.05 -0.03 -0.04 2.99 3.05 1yopA16 VAL 45 H 0.08 0.07 0.14 -0.55 8.24 7.99 1yopA16 VAL 45 HA 0.08 0.40 1.17 -0.75 4.13 5.03 1yopA16 VAL 45 HB 0.05 -0.03 -0.03 -0.04 2.12 2.08 1yopA16 VAL 45 HG13 0.05 -0.01 0.12 -0.04 0.97 1.09 1yopA16 VAL 45 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 1yopA16 ALA 46 H 0.15 0.31 0.21 -0.55 8.40 8.53 1yopA16 ALA 46 HA 0.10 0.21 0.88 -0.75 4.34 4.78 1yopA16 ALA 46 HB3 0.23 0.01 -0.00 -0.04 1.41 1.61 1yopA16 VAL 47 H 0.13 0.22 0.16 -0.55 8.24 8.19 1yopA16 VAL 47 HA 0.18 0.29 0.82 -0.75 4.13 4.68 1yopA16 VAL 47 HB 0.08 0.04 -0.22 -0.04 2.12 1.97 1yopA16 VAL 47 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 1yopA16 VAL 47 HG23 0.06 0.05 -0.27 -0.04 0.95 0.75 1yopA16 CYS 48 H 0.18 0.25 0.14 -0.55 8.50 8.53 1yopA16 CYS 48 HA 0.37 0.22 0.58 -0.75 4.58 4.99 1yopA16 CYS 48 HB2 0.18 0.15 0.13 -0.04 2.97 3.39 1yopA16 CYS 48 HB3 0.08 -0.27 0.26 -0.04 2.97 3.00 1yopA16 PRO 49 HA 0.03 0.18 0.44 -0.51 4.44 4.58 1yopA16 PRO 49 HB2 0.01 0.05 0.18 -0.04 2.28 2.48 1yopA16 PRO 49 HB3 0.00 0.07 0.11 -0.04 2.02 2.17 1yopA16 PRO 49 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 1yopA16 PRO 49 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1yopA16 PRO 49 HD2 0.12 -0.00 0.13 -0.04 3.68 3.89 1yopA16 PRO 49 HD3 0.02 0.24 0.29 -0.04 3.65 4.16 1yopA16 SER 50 H 0.05 -0.19 -0.73 -0.55 8.46 7.04 1yopA16 SER 50 HA 0.02 0.30 0.86 -0.75 4.49 4.91 1yopA16 SER 50 HB2 0.04 -0.03 -0.12 -0.04 3.95 3.79 1yopA16 SER 50 HB3 0.03 -0.11 0.00 -0.04 3.93 3.81 1yopA16 CYS 51 H 0.03 -0.10 0.07 -0.55 8.50 7.95 1yopA16 CYS 51 HA -0.01 0.28 0.73 -0.75 4.58 4.83 1yopA16 CYS 51 HB2 -0.06 0.11 0.05 -0.04 2.97 3.04 1yopA16 CYS 51 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93 1yopA16 SER 52 H 0.03 -0.11 0.02 -0.55 8.46 7.85 1yopA16 SER 52 HA 0.04 0.19 0.32 -0.75 4.49 4.29 1yopA16 SER 52 HB2 0.01 -0.01 -0.40 -0.04 3.95 3.51 1yopA16 SER 52 HB3 0.00 0.12 0.28 -0.04 3.93 4.29 1yopA16 LEU 53 H -0.00 -0.12 0.02 -0.55 8.37 7.72 1yopA16 LEU 53 HA -0.05 0.26 0.84 -0.75 4.35 4.65 1yopA16 LEU 53 HB2 -0.11 -0.16 0.09 -0.04 1.64 1.42 1yopA16 LEU 53 HB3 -0.17 0.08 -0.02 -0.04 1.64 1.49 1yopA16 LEU 53 HG -0.14 0.01 -0.25 -0.04 1.64 1.21 1yopA16 LEU 53 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1yopA16 LEU 53 HD23 -0.47 0.04 -0.02 -0.04 0.89 0.40 1yopA16 MET 54 H 0.02 0.32 0.25 -0.55 8.47 8.51 1yopA16 MET 54 HA 0.05 0.28 0.76 -0.75 4.52 4.86 1yopA16 MET 54 HB2 0.06 0.19 -0.04 -0.04 2.15 2.31 1yopA16 MET 54 HB3 0.05 -0.03 -0.05 -0.04 2.03 1.96 1yopA16 MET 54 HG2 0.05 -0.01 -0.11 -0.04 2.63 2.52 1yopA16 MET 54 HG3 0.04 0.08 0.07 -0.04 2.56 2.70 1yopA16 MET 54 HE3 0.04 0.01 -0.08 -0.04 2.10 2.03 1yopA16 ILE 55 H 0.04 0.50 0.35 -0.55 8.25 8.59 1yopA16 ILE 55 HA 0.00 0.12 0.97 -0.75 4.18 4.52 1yopA16 ILE 55 HB -0.10 -0.00 -0.03 -0.04 1.89 1.72 1yopA16 ILE 55 HG12 -0.27 0.09 -0.05 -0.04 1.49 1.22 1yopA16 ILE 55 HG13 -0.04 -0.07 0.03 -0.04 1.21 1.09 1yopA16 ILE 55 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 1yopA16 ILE 55 HD13 -0.58 -0.01 -0.15 -0.04 0.88 0.10 1yopA16 ASP 56 H -0.00 0.40 0.32 -0.55 8.40 8.57 1yopA16 ASP 56 HA 0.04 0.28 0.97 -0.75 4.63 5.18 1yopA16 ASP 56 HB2 0.00 -0.07 0.23 -0.04 2.71 2.83 1yopA16 ASP 56 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1yopA16 VAL 57 H 0.08 0.65 0.29 -0.55 8.24 8.72 1yopA16 VAL 57 HA 0.02 0.48 1.04 -0.75 4.13 4.92 1yopA16 VAL 57 HB 0.10 -0.07 -0.14 -0.04 2.12 1.97 1yopA16 VAL 57 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1yopA16 VAL 57 HG23 0.15 0.02 0.01 -0.04 0.95 1.08 1yopA16 VAL 58 H 0.01 0.40 0.20 -0.55 8.24 8.31 1yopA16 VAL 58 HA -0.07 0.16 0.66 -0.75 4.13 4.12 1yopA16 VAL 58 HB -0.04 0.04 0.06 -0.04 2.12 2.14 1yopA16 VAL 58 HG13 -0.03 -0.04 0.16 -0.04 0.97 1.03 1yopA16 VAL 58 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.76 1yopA16 PHE 59 H 0.04 0.40 0.23 -0.55 8.34 8.46 1yopA16 PHE 59 HA -0.08 -0.03 0.56 -0.75 4.62 4.31 1yopA16 PHE 59 HB2 -0.12 -0.02 0.05 -0.04 3.15 3.01 1yopA16 PHE 59 HB3 -0.08 0.06 0.04 -0.04 3.06 3.04 1yopA16 PHE 59 HD2 -0.06 0.12 -0.10 -0.04 7.28 7.19 1yopA16 PHE 59 HE2 -0.06 -0.04 -0.29 -0.04 7.38 6.94 1yopA16 PHE 59 HZ -0.02 0.05 -0.07 -0.04 7.32 7.23 1yopA16 ASP 60 H 0.07 0.12 0.15 -0.55 8.40 8.19 1yopA16 ASP 60 HA -0.13 0.24 0.86 -0.75 4.63 4.85 1yopA16 ASP 60 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 1yopA16 ASP 60 HB3 -0.01 -0.22 0.02 -0.04 2.70 2.45 1yopA16 LYS 61 H -0.09 0.18 0.18 -0.55 8.42 8.14 1yopA16 LYS 61 HA -0.11 0.21 0.64 -0.75 4.32 4.31 1yopA16 LYS 61 HB2 -0.12 0.08 0.08 -0.04 1.87 1.87 1yopA16 LYS 61 HB3 -0.09 -0.01 0.06 -0.04 1.79 1.71 1yopA16 LYS 61 HG2 -0.40 -0.05 0.04 -0.04 1.46 1.00 1yopA16 LYS 61 HG3 -0.31 0.11 0.00 -0.04 1.46 1.23 1yopA16 LYS 61 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 1yopA16 LYS 61 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.47 1yopA16 LYS 61 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.04 1yopA16 LYS 61 HE3 -0.15 0.01 -0.01 -0.04 2.99 2.81 1yopA16 GLU 62 H -0.04 0.08 0.09 -0.55 8.60 8.18 1yopA16 GLU 62 HA -0.02 0.14 0.39 -0.75 4.29 4.05 1yopA16 GLU 62 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 1yopA16 GLU 62 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 1yopA16 GLU 62 HG2 -0.03 -0.00 -0.10 -0.04 2.34 2.17 1yopA16 GLU 62 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 1yopA16 ASP 63 H 0.01 0.02 -0.33 -0.55 8.40 7.54 1yopA16 ASP 63 HA -0.10 0.10 0.37 -0.75 4.63 4.25 1yopA16 ASP 63 HB2 0.15 0.02 -0.01 -0.04 2.71 2.82 1yopA16 ASP 63 HB3 0.27 0.07 -0.05 -0.04 2.70 2.94 1yopA16 LEU 64 H 0.08 0.18 -0.36 -0.55 8.37 7.72 1yopA16 LEU 64 HA 0.27 -0.00 0.31 -0.75 4.35 4.17 1yopA16 LEU 64 HB2 -0.01 0.13 0.19 -0.04 1.64 1.91 1yopA16 LEU 64 HB3 -0.11 0.08 0.01 -0.04 1.64 1.58 1yopA16 LEU 64 HG 0.11 -0.09 0.03 -0.04 1.64 1.64 1yopA16 LEU 64 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.82 1yopA16 LEU 64 HD23 0.26 -0.01 -0.20 -0.04 0.89 0.90 1yopA16 ALA 65 H 0.02 0.46 -0.25 -0.55 8.40 8.08 1yopA16 ALA 65 HA 0.12 0.05 0.38 -0.75 4.34 4.14 1yopA16 ALA 65 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1yopA16 GLU 66 H 0.02 0.40 -0.09 -0.55 8.60 8.38 1yopA16 GLU 66 HA 0.03 0.06 0.49 -0.75 4.29 4.11 1yopA16 GLU 66 HB2 -0.15 0.03 0.17 -0.04 2.09 2.10 1yopA16 GLU 66 HB3 -0.10 -0.01 0.04 -0.04 1.99 1.87 1yopA16 GLU 66 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 1yopA16 GLU 66 HG3 -0.02 0.09 0.10 -0.04 2.34 2.47 1yopA16 TYR 67 H 0.07 0.89 0.01 -0.55 8.29 8.71 1yopA16 TYR 67 HA 0.04 -0.02 0.33 -0.75 4.56 4.15 1yopA16 TYR 67 HB2 0.14 0.10 0.06 -0.04 3.06 3.32 1yopA16 TYR 67 HB3 0.15 -0.07 -0.07 -0.04 2.98 2.96 1yopA16 TYR 67 HD2 0.05 -0.04 -0.22 -0.04 7.15 6.89 1yopA16 TYR 67 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 1yopA16 TYR 68 H 0.33 0.41 -0.52 -0.55 8.29 7.96 1yopA16 TYR 68 HA 0.13 -0.03 0.40 -0.75 4.56 4.31 1yopA16 TYR 68 HB2 0.15 0.14 0.19 -0.04 3.06 3.49 1yopA16 TYR 68 HB3 0.09 0.03 0.08 -0.04 2.98 3.15 1yopA16 TYR 68 HD2 0.12 -0.02 -0.02 -0.04 7.15 7.18 1yopA16 TYR 68 HE2 0.08 -0.04 0.02 -0.04 6.85 6.88 1yopA16 GLU 69 H 0.18 0.26 -0.05 -0.55 8.60 8.45 1yopA16 GLU 69 HA 0.05 0.14 0.63 -0.75 4.29 4.37 1yopA16 GLU 69 HB2 0.06 0.00 0.14 -0.04 2.09 2.26 1yopA16 GLU 69 HB3 0.05 -0.02 0.07 -0.04 1.99 2.05 1yopA16 GLU 69 HG2 0.11 0.01 0.02 -0.04 2.34 2.43 1yopA16 GLU 69 HG3 0.17 0.00 0.06 -0.04 2.34 2.53 1yopA16 GLU 70 H 0.07 0.69 0.08 -0.55 8.60 8.90 1yopA16 GLU 70 HA 0.00 0.01 0.43 -0.75 4.29 3.98 1yopA16 GLU 70 HB2 0.03 -0.04 -0.04 -0.04 2.09 2.00 1yopA16 GLU 70 HB3 -0.01 -0.08 -0.03 -0.04 1.99 1.83 1yopA16 GLU 70 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 1yopA16 GLU 70 HG3 -0.09 -0.12 -0.14 -0.04 2.34 1.95 1yopA16 ALA 71 H 0.07 0.40 -0.35 -0.55 8.40 7.98 1yopA16 ALA 71 HA 0.01 -0.13 0.42 -0.75 4.34 3.88 1yopA16 ALA 71 HB3 -0.00 0.04 0.17 -0.04 1.41 1.57 1yopA16 GLY 72 H -0.04 0.11 0.07 -0.55 8.43 8.03 1yopA16 GLY 72 HA2 -0.06 0.28 0.79 -0.51 4.01 4.50 1yopA16 GLY 72 HA3 -0.06 -0.11 0.31 -0.51 4.01 3.64 1yopA16 ILE 73 H -0.06 0.12 -0.41 -0.55 8.25 7.35 1yopA16 ILE 73 HA -0.01 0.12 0.47 -0.75 4.18 4.01 1yopA16 ILE 73 HB -0.06 -0.08 -0.02 -0.04 1.89 1.69 1yopA16 ILE 73 HG12 -0.01 0.16 -0.25 -0.04 1.49 1.35 1yopA16 ILE 73 HG13 0.03 -0.12 0.09 -0.04 1.21 1.18 1yopA16 ILE 73 HG23 -0.13 0.03 -0.14 -0.04 0.93 0.65 1yopA16 ILE 73 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1yopA16 HIS 74 H 0.11 0.09 0.19 -0.55 8.41 8.26 1yopA16 HIS 74 HA -0.01 0.10 0.49 -0.75 4.63 4.45 1yopA16 HIS 74 HB2 -0.00 -0.02 0.22 -0.04 3.26 3.42 1yopA16 HIS 74 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.13 1yopA16 HIS 74 HD2 -0.01 0.03 0.09 -0.04 6.97 7.04 1yopA16 HIS 74 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 1yopA16 PRO 75 HA 0.04 0.08 0.43 -0.51 4.44 4.48 1yopA16 PRO 75 HB2 0.03 0.01 -0.09 -0.04 2.28 2.18 1yopA16 PRO 75 HB3 0.03 -0.02 0.04 -0.04 2.02 2.04 1yopA16 PRO 75 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 1yopA16 PRO 75 HG3 0.04 -0.00 0.06 -0.04 2.03 2.10 1yopA16 PRO 75 HD2 0.09 -0.02 0.16 -0.04 3.68 3.87 1yopA16 PRO 75 HD3 0.11 0.08 0.17 -0.04 3.65 3.97 1yopA16 PRO 76 HA -0.01 0.13 0.36 -0.51 4.44 4.41 1yopA16 PRO 76 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 1yopA16 PRO 76 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1yopA16 PRO 76 HG2 0.02 -0.04 0.17 -0.04 2.03 2.14 1yopA16 PRO 76 HG3 0.01 0.03 0.12 -0.04 2.03 2.16 1yopA16 PRO 76 HD2 0.03 -0.00 0.24 -0.04 3.68 3.90 1yopA16 PRO 76 HD3 0.02 0.45 0.36 -0.04 3.65 4.45 1yopA16 GLU 77 H 0.02 0.21 0.04 -0.55 8.60 8.34 1yopA16 GLU 77 HA 0.05 0.15 0.56 -0.75 4.29 4.29 1yopA16 GLU 77 HB2 0.03 -0.07 -0.09 -0.04 2.09 1.92 1yopA16 GLU 77 HB3 0.03 0.06 -0.02 -0.04 1.99 2.03 1yopA16 GLU 77 HG2 0.05 -0.07 0.00 -0.04 2.34 2.29 1yopA16 GLU 77 HG3 0.10 0.17 0.16 -0.04 2.34 2.73 1yopA16 PRO 78 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 1yopA16 PRO 78 HB2 0.00 0.02 -0.11 -0.04 2.28 2.15 1yopA16 PRO 78 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1yopA16 PRO 78 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1yopA16 PRO 78 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1yopA16 PRO 78 HD2 0.02 0.11 0.15 -0.04 3.68 3.92 1yopA16 PRO 78 HD3 0.04 0.19 0.14 -0.04 3.65 3.98 1yopA16 ILE 79 H 0.01 0.04 0.19 -0.55 8.25 7.93 1yopA16 ILE 79 HA 0.01 0.24 0.84 -0.75 4.18 4.50 1yopA16 ILE 79 HB 0.01 -0.00 0.05 -0.04 1.89 1.90 1yopA16 ILE 79 HG12 0.01 0.01 0.11 -0.04 1.49 1.58 1yopA16 ILE 79 HG13 0.00 -0.09 0.11 -0.04 1.21 1.19 1yopA16 ILE 79 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 1yopA16 ILE 79 HD13 0.00 0.00 -0.00 -0.04 0.88 0.85 1yopA16 ALA 80 H 0.00 0.00 0.10 -0.55 8.40 7.96 1yopA16 ALA 80 HA -0.00 0.17 0.92 -0.75 4.34 4.67 1yopA16 ALA 80 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1yopA16 ALA 81 H -0.00 0.17 0.09 -0.55 8.40 8.11 1yopA16 ALA 81 HA -0.00 0.08 0.49 -0.75 4.34 4.15 1yopA16 ALA 81 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1yopA16 ALA 82 H -0.01 -0.01 0.09 -0.55 8.40 7.92 1yopA16 ALA 82 HA -0.01 0.15 0.53 -0.75 4.34 4.26 1yopA16 ALA 82 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1yopA16 ALA 83 H -0.01 0.06 0.08 -0.55 8.40 7.98 1yopA16 ALA 83 HA -0.01 0.28 0.72 -0.75 4.34 4.57 1yopA16 ALA 83 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40