============================================================================= 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 -9.079 16.691 -3.867 -99.200 -91.000 PHE 15 1.000 5.841 -3.468 -7.053 -99.200 -91.000 PHE 22 1.000 1.189 -2.841 -1.858 -99.200 -91.000 TYR 24 0.840 -0.837 7.432 -6.667 -99.200 -91.000 PHE 32 1.000 -2.261 9.297 0.128 -99.200 -91.000 TYR 35 0.840 4.609 -0.297 7.275 -99.200 -91.000 PHE 40 1.000 -5.639 -9.447 7.505 -99.200 -91.000 PHE 59 1.000 -8.242 -2.959 2.006 -99.200 -91.000 TYR 67 0.840 4.467 -7.194 -1.676 -99.200 -91.000 TYR 68 0.840 2.758 -11.718 6.712 -99.200 -91.000 HIS 74 0.900 12.417 -13.698 2.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yopA17 MET 1 HA 0.00 -0.11 0.23 -0.75 4.52 3.89 1yopA17 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 1yopA17 MET 1 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 1yopA17 MET 1 HG2 -0.00 0.10 -0.03 -0.04 2.63 2.66 1yopA17 MET 1 HG3 -0.01 -0.04 0.03 -0.04 2.56 2.51 1yopA17 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1yopA17 VAL 2 H 0.01 0.05 0.09 -0.55 8.24 7.84 1yopA17 VAL 2 HA 0.02 0.09 0.52 -0.75 4.13 4.01 1yopA17 VAL 2 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1yopA17 VAL 2 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 1yopA17 VAL 2 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 1yopA17 SER 3 H 0.03 0.12 0.10 -0.55 8.46 8.16 1yopA17 SER 3 HA 0.06 0.19 0.72 -0.75 4.49 4.70 1yopA17 SER 3 HB2 0.04 -0.04 0.23 -0.04 3.95 4.13 1yopA17 SER 3 HB3 0.05 -0.01 0.16 -0.04 3.93 4.09 1yopA17 THR 4 H 0.07 0.49 -0.04 -0.55 8.28 8.26 1yopA17 THR 4 HA 0.13 0.24 0.66 -0.75 4.39 4.66 1yopA17 THR 4 HB 0.06 -0.06 -0.13 -0.04 4.32 4.15 1yopA17 THR 4 HG23 0.04 0.02 -0.28 -0.04 1.22 0.97 1yopA17 TYR 5 H 0.20 0.26 0.21 -0.55 8.29 8.40 1yopA17 TYR 5 HA 0.01 0.23 0.96 -0.75 4.56 5.00 1yopA17 TYR 5 HB2 0.02 0.02 0.19 -0.04 3.06 3.24 1yopA17 TYR 5 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 1yopA17 TYR 5 HD2 0.03 -0.04 -0.23 -0.04 7.15 6.87 1yopA17 TYR 5 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 1yopA17 ASP 6 H 0.13 0.15 0.25 -0.55 8.40 8.39 1yopA17 ASP 6 HA 0.02 0.21 0.76 -0.75 4.63 4.86 1yopA17 ASP 6 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1yopA17 ASP 6 HB3 0.05 0.08 -0.15 -0.04 2.70 2.64 1yopA17 GLU 7 H -0.01 0.20 0.13 -0.55 8.60 8.37 1yopA17 GLU 7 HA -0.05 0.26 1.07 -0.75 4.29 4.82 1yopA17 GLU 7 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1yopA17 GLU 7 HB3 -0.02 -0.04 0.20 -0.04 1.99 2.09 1yopA17 GLU 7 HG2 -0.03 0.15 -0.09 -0.04 2.34 2.32 1yopA17 GLU 7 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1yopA17 ILE 8 H -0.13 0.23 0.13 -0.55 8.25 7.93 1yopA17 ILE 8 HA -0.10 0.13 0.75 -0.75 4.18 4.20 1yopA17 ILE 8 HB -0.31 -0.02 -0.06 -0.04 1.89 1.46 1yopA17 ILE 8 HG12 -0.47 0.06 -0.07 -0.04 1.49 0.96 1yopA17 ILE 8 HG13 -0.17 -0.03 -0.25 -0.04 1.21 0.72 1yopA17 ILE 8 HG23 -0.31 0.04 -0.04 -0.04 0.93 0.57 1yopA17 ILE 8 HD13 -0.28 0.02 -0.11 -0.04 0.88 0.47 1yopA17 GLU 9 H -0.06 0.16 0.17 -0.55 8.60 8.31 1yopA17 GLU 9 HA -0.03 0.17 0.84 -0.75 4.29 4.52 1yopA17 GLU 9 HB2 -0.02 0.10 0.08 -0.04 2.09 2.22 1yopA17 GLU 9 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 1yopA17 GLU 9 HG2 0.00 -0.20 0.02 -0.04 2.34 2.12 1yopA17 GLU 9 HG3 -0.01 0.04 0.14 -0.04 2.34 2.46 1yopA17 ILE 10 H -0.01 0.43 0.24 -0.55 8.25 8.36 1yopA17 ILE 10 HA -0.05 0.11 0.30 -0.75 4.18 3.78 1yopA17 ILE 10 HB -0.03 0.19 0.19 -0.04 1.89 2.19 1yopA17 ILE 10 HG12 -0.21 -0.03 -0.11 -0.04 1.49 1.10 1yopA17 ILE 10 HG13 -0.31 0.06 0.04 -0.04 1.21 0.96 1yopA17 ILE 10 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.90 1yopA17 ILE 10 HD13 -0.41 -0.01 -0.02 -0.04 0.88 0.40 1yopA17 GLU 11 H 0.01 0.03 -0.22 -0.55 8.60 7.87 1yopA17 GLU 11 HA 0.07 0.09 0.39 -0.75 4.29 4.09 1yopA17 GLU 11 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 1yopA17 GLU 11 HB3 0.04 0.07 -0.04 -0.04 1.99 2.03 1yopA17 GLU 11 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1yopA17 GLU 11 HG3 0.01 -0.08 0.02 -0.04 2.34 2.26 1yopA17 ASP 12 H 0.04 0.11 -0.46 -0.55 8.40 7.53 1yopA17 ASP 12 HA 0.10 0.17 0.68 -0.75 4.63 4.82 1yopA17 ASP 12 HB2 0.04 -0.11 0.06 -0.04 2.71 2.66 1yopA17 ASP 12 HB3 0.04 0.00 0.17 -0.04 2.70 2.88 1yopA17 MET 13 H 0.15 0.37 -0.65 -0.55 8.47 7.80 1yopA17 MET 13 HA 0.26 0.11 0.93 -0.75 4.52 5.07 1yopA17 MET 13 HB2 0.07 -0.03 -0.11 -0.04 2.15 2.04 1yopA17 MET 13 HB3 0.30 0.01 -0.06 -0.04 2.03 2.25 1yopA17 MET 13 HG2 0.21 0.24 -0.07 -0.04 2.63 2.97 1yopA17 MET 13 HG3 0.05 -0.04 -0.11 -0.04 2.56 2.42 1yopA17 MET 13 HE3 -0.11 -0.02 -0.24 -0.04 2.10 1.68 1yopA17 THR 14 H 0.15 0.32 0.29 -0.55 8.28 8.49 1yopA17 THR 14 HA -0.20 0.03 0.48 -0.75 4.39 3.95 1yopA17 THR 14 HB -0.05 -0.04 0.04 -0.04 4.32 4.22 1yopA17 THR 14 HG23 -0.27 -0.01 -0.07 -0.04 1.22 0.82 1yopA17 PHE 15 H -0.89 0.16 0.25 -0.55 8.34 7.29 1yopA17 PHE 15 HA -1.17 0.16 0.99 -0.75 4.62 3.85 1yopA17 PHE 15 HB2 -0.56 -0.03 0.00 -0.04 3.15 2.52 1yopA17 PHE 15 HB3 -0.66 0.06 0.05 -0.04 3.06 2.47 1yopA17 PHE 15 HD2 -0.03 0.06 0.04 -0.04 7.28 7.31 1yopA17 PHE 15 HE2 -0.00 0.01 0.06 -0.04 7.38 7.41 1yopA17 PHE 15 HZ -0.00 -0.00 0.05 -0.04 7.32 7.32 1yopA17 GLU 16 H -0.40 0.74 0.33 -0.55 8.60 8.72 1yopA17 GLU 16 HA -0.04 0.24 0.98 -0.75 4.29 4.71 1yopA17 GLU 16 HB2 -0.12 0.02 0.02 -0.04 2.09 1.97 1yopA17 GLU 16 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.83 1yopA17 GLU 16 HG2 -0.14 0.08 -0.43 -0.04 2.34 1.81 1yopA17 GLU 16 HG3 -0.11 -0.02 -0.32 -0.04 2.34 1.85 1yopA17 PRO 17 HA -0.02 0.03 0.51 -0.51 4.44 4.45 1yopA17 PRO 17 HB2 -0.12 0.06 0.10 -0.04 2.28 2.28 1yopA17 PRO 17 HB3 -0.13 0.10 0.15 -0.04 2.02 2.09 1yopA17 PRO 17 HG2 0.02 0.08 0.06 -0.04 2.03 2.16 1yopA17 PRO 17 HG3 0.13 0.10 0.07 -0.04 2.03 2.29 1yopA17 PRO 17 HD2 0.07 0.14 0.25 -0.04 3.68 4.09 1yopA17 PRO 17 HD3 0.35 0.21 -0.13 -0.04 3.65 4.04 1yopA17 GLU 18 H -0.01 0.09 -0.33 -0.55 8.60 7.80 1yopA17 GLU 18 HA -0.04 0.25 0.31 -0.75 4.29 4.06 1yopA17 GLU 18 HB2 -0.01 0.07 0.01 -0.04 2.09 2.11 1yopA17 GLU 18 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1yopA17 GLU 18 HG2 -0.03 -0.08 -0.07 -0.04 2.34 2.12 1yopA17 GLU 18 HG3 -0.02 -0.01 -0.19 -0.04 2.34 2.09 1yopA17 ASN 19 H -0.00 0.08 -0.45 -0.55 8.53 7.61 1yopA17 ASN 19 HA 0.05 0.21 0.56 -0.75 4.76 4.83 1yopA17 ASN 19 HB2 0.06 -0.07 -0.17 -0.04 2.88 2.66 1yopA17 ASN 19 HB3 0.26 -0.03 0.10 -0.04 2.79 3.08 1yopA17 ASN 19 HD21 0.10 -0.07 -0.10 -0.04 7.03 6.92 1yopA17 ASN 19 HD22 0.06 0.02 -0.04 -0.04 7.74 7.74 1yopA17 GLN 20 H 0.03 0.14 -0.11 -0.55 8.47 7.98 1yopA17 GLN 20 HA 0.24 0.02 0.37 -0.75 4.36 4.23 1yopA17 GLN 20 HB2 0.21 0.14 0.12 -0.04 2.15 2.57 1yopA17 GLN 20 HB3 0.26 -0.09 0.14 -0.04 2.02 2.29 1yopA17 GLN 20 HG2 -0.02 0.06 -0.01 -0.04 2.40 2.39 1yopA17 GLN 20 HG3 -0.02 -0.00 -0.10 -0.04 2.39 2.22 1yopA17 GLN 20 HE21 -0.36 0.08 0.05 -0.04 6.97 6.70 1yopA17 GLN 20 HE22 -0.34 0.02 0.00 -0.04 7.69 7.33 1yopA17 MET 21 H 0.04 0.57 0.20 -0.55 8.47 8.73 1yopA17 MET 21 HA 0.05 0.04 0.73 -0.75 4.52 4.59 1yopA17 MET 21 HB2 -0.45 -0.04 -0.09 -0.04 2.15 1.53 1yopA17 MET 21 HB3 -1.12 0.11 -0.27 -0.04 2.03 0.71 1yopA17 MET 21 HG2 -0.19 -0.03 -0.16 -0.04 2.63 2.21 1yopA17 MET 21 HG3 -0.19 0.01 -0.29 -0.04 2.56 2.05 1yopA17 MET 21 HE3 -0.06 0.00 -0.13 -0.04 2.10 1.87 1yopA17 PHE 22 H 0.15 0.49 0.26 -0.55 8.34 8.68 1yopA17 PHE 22 HA -0.01 0.19 1.05 -0.75 4.62 5.08 1yopA17 PHE 22 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.10 1yopA17 PHE 22 HB3 -0.00 0.10 -0.03 -0.04 3.06 3.09 1yopA17 PHE 22 HD2 -0.01 -0.01 -0.36 -0.04 7.28 6.86 1yopA17 PHE 22 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.07 1yopA17 PHE 22 HZ -0.54 -0.03 -0.09 -0.04 7.32 6.62 1yopA17 THR 23 H 0.06 0.62 0.20 -0.55 8.28 8.60 1yopA17 THR 23 HA 0.15 0.19 0.59 -0.75 4.39 4.57 1yopA17 THR 23 HB 0.05 -0.01 0.05 -0.04 4.32 4.38 1yopA17 THR 23 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 1yopA17 TYR 24 H 0.22 0.28 0.15 -0.55 8.29 8.40 1yopA17 TYR 24 HA 0.03 0.14 0.58 -0.75 4.56 4.56 1yopA17 TYR 24 HB2 0.02 0.10 -0.14 -0.04 3.06 3.01 1yopA17 TYR 24 HB3 0.05 -0.11 -0.09 -0.04 2.98 2.78 1yopA17 TYR 24 HD2 0.05 -0.08 -0.23 -0.04 7.15 6.86 1yopA17 TYR 24 HE2 0.02 0.04 -0.02 -0.04 6.85 6.84 1yopA17 PRO 25 HA -0.04 0.12 0.48 -0.51 4.44 4.49 1yopA17 PRO 25 HB2 -0.16 0.09 0.06 -0.04 2.28 2.23 1yopA17 PRO 25 HB3 -0.15 0.02 0.09 -0.04 2.02 1.94 1yopA17 PRO 25 HG2 -0.72 0.03 0.13 -0.04 2.03 1.43 1yopA17 PRO 25 HG3 -0.33 0.05 0.08 -0.04 2.03 1.79 1yopA17 PRO 25 HD2 -1.27 0.11 0.20 -0.04 3.68 2.69 1yopA17 PRO 25 HD3 -0.31 0.11 0.14 -0.04 3.65 3.55 1yopA17 CYS 26 H 0.15 0.39 0.50 -0.55 8.50 8.99 1yopA17 CYS 26 HA 0.42 0.07 0.37 -0.75 4.58 4.69 1yopA17 CYS 26 HB2 0.18 -0.01 0.05 -0.04 2.97 3.15 1yopA17 CYS 26 HB3 0.03 -0.03 0.04 -0.04 2.97 2.97 1yopA17 PRO 27 HA 0.08 0.13 0.32 -0.51 4.44 4.47 1yopA17 PRO 27 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.26 1yopA17 PRO 27 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 1yopA17 PRO 27 HG2 0.10 0.01 0.06 -0.04 2.03 2.15 1yopA17 PRO 27 HG3 0.15 0.09 0.08 -0.04 2.03 2.32 1yopA17 PRO 27 HD2 0.17 0.01 0.17 -0.04 3.68 3.99 1yopA17 PRO 27 HD3 0.28 0.19 0.20 -0.04 3.65 4.27 1yopA17 CYS 28 H 0.04 -0.05 -0.47 -0.55 8.50 7.47 1yopA17 CYS 28 HA 0.01 0.15 0.46 -0.75 4.58 4.44 1yopA17 CYS 28 HB2 -0.02 0.08 0.03 -0.04 2.97 3.02 1yopA17 CYS 28 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.90 1yopA17 GLY 29 H 0.01 0.18 -0.22 -0.55 8.43 7.86 1yopA17 GLY 29 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 1yopA17 GLY 29 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 1yopA17 ASP 30 H -0.04 -0.03 -0.02 -0.55 8.40 7.77 1yopA17 ASP 30 HA -0.04 0.16 0.43 -0.75 4.63 4.42 1yopA17 ASP 30 HB2 -0.07 -0.02 0.06 -0.04 2.71 2.64 1yopA17 ASP 30 HB3 -0.13 -0.06 -0.04 -0.04 2.70 2.43 1yopA17 ARG 31 H -0.04 0.19 0.16 -0.55 8.46 8.22 1yopA17 ARG 31 HA 0.06 0.17 1.10 -0.75 4.34 4.92 1yopA17 ARG 31 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.92 1yopA17 ARG 31 HB3 0.02 0.07 -0.05 -0.04 1.80 1.80 1yopA17 ARG 31 HG2 -0.02 -0.05 -0.30 -0.04 1.67 1.26 1yopA17 ARG 31 HG3 -0.03 0.07 -0.15 -0.04 1.67 1.52 1yopA17 ARG 31 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 1yopA17 ARG 31 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.98 1yopA17 PHE 32 H 0.34 0.75 0.37 -0.55 8.34 9.25 1yopA17 PHE 32 HA 0.04 0.04 0.42 -0.75 4.62 4.37 1yopA17 PHE 32 HB2 0.13 0.02 0.13 -0.04 3.15 3.40 1yopA17 PHE 32 HB3 0.05 0.04 -0.06 -0.04 3.06 3.06 1yopA17 PHE 32 HD2 0.07 0.05 -0.04 -0.04 7.28 7.33 1yopA17 PHE 32 HE2 0.00 0.00 -0.20 -0.04 7.38 7.14 1yopA17 PHE 32 HZ -0.03 0.12 -0.03 -0.04 7.32 7.34 1yopA17 GLN 33 H 0.20 0.17 0.16 -0.55 8.47 8.47 1yopA17 GLN 33 HA 0.10 0.35 0.78 -0.75 4.36 4.83 1yopA17 GLN 33 HB2 0.06 -0.04 -0.01 -0.04 2.15 2.12 1yopA17 GLN 33 HB3 0.05 0.13 -0.12 -0.04 2.02 2.03 1yopA17 GLN 33 HG2 0.04 -0.08 0.11 -0.04 2.40 2.42 1yopA17 GLN 33 HG3 0.09 -0.03 0.02 -0.04 2.39 2.43 1yopA17 GLN 33 HE21 0.11 -0.03 -0.04 -0.04 6.97 6.97 1yopA17 GLN 33 HE22 0.05 0.01 -0.02 -0.04 7.69 7.69 1yopA17 ILE 34 H 0.07 0.50 0.23 -0.55 8.25 8.50 1yopA17 ILE 34 HA 0.16 0.07 0.67 -0.75 4.18 4.32 1yopA17 ILE 34 HB 0.07 0.08 -0.16 -0.04 1.89 1.84 1yopA17 ILE 34 HG12 -0.05 0.00 -0.15 -0.04 1.49 1.25 1yopA17 ILE 34 HG13 0.06 -0.06 0.08 -0.04 1.21 1.25 1yopA17 ILE 34 HG23 0.01 0.03 -0.07 -0.04 0.93 0.85 1yopA17 ILE 34 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.67 1yopA17 TYR 35 H 0.37 0.14 0.17 -0.55 8.29 8.43 1yopA17 TYR 35 HA 0.15 0.22 0.81 -0.75 4.56 4.98 1yopA17 TYR 35 HB2 0.07 -0.07 0.17 -0.04 3.06 3.19 1yopA17 TYR 35 HB3 0.11 -0.01 0.20 -0.04 2.98 3.23 1yopA17 TYR 35 HD2 0.08 0.02 0.08 -0.04 7.15 7.29 1yopA17 TYR 35 HE2 0.05 0.06 -0.02 -0.04 6.85 6.90 1yopA17 LEU 36 H 0.27 0.54 0.27 -0.55 8.37 8.90 1yopA17 LEU 36 HA 0.09 0.06 0.37 -0.75 4.35 4.13 1yopA17 LEU 36 HB2 0.24 0.05 0.11 -0.04 1.64 2.00 1yopA17 LEU 36 HB3 0.13 -0.02 0.03 -0.04 1.64 1.73 1yopA17 LEU 36 HG 0.33 0.13 -0.07 -0.04 1.64 1.99 1yopA17 LEU 36 HD13 0.43 0.00 -0.05 -0.04 0.93 1.27 1yopA17 LEU 36 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.94 1yopA17 ASP 37 H 0.23 0.16 -0.10 -0.55 8.40 8.14 1yopA17 ASP 37 HA 0.21 0.10 0.37 -0.75 4.63 4.56 1yopA17 ASP 37 HB2 0.16 0.02 0.11 -0.04 2.71 2.96 1yopA17 ASP 37 HB3 0.11 0.03 -0.06 -0.04 2.70 2.74 1yopA17 ASP 38 H 0.16 0.07 -0.43 -0.55 8.40 7.65 1yopA17 ASP 38 HA 0.06 0.11 0.39 -0.75 4.63 4.43 1yopA17 ASP 38 HB2 0.11 0.11 0.18 -0.04 2.71 3.07 1yopA17 ASP 38 HB3 0.04 0.04 -0.02 -0.04 2.70 2.71 1yopA17 MET 39 H -0.00 0.43 -0.05 -0.55 8.47 8.30 1yopA17 MET 39 HA -0.25 -0.03 0.38 -0.75 4.52 3.87 1yopA17 MET 39 HB2 -1.29 0.04 -0.01 -0.04 2.15 0.85 1yopA17 MET 39 HB3 -0.39 -0.02 0.00 -0.04 2.03 1.58 1yopA17 MET 39 HG2 -0.05 0.07 0.11 -0.04 2.63 2.73 1yopA17 MET 39 HG3 0.01 0.07 -0.11 -0.04 2.56 2.49 1yopA17 MET 39 HE3 -0.22 -0.02 -0.23 -0.04 2.10 1.59 1yopA17 PHE 40 H 0.19 0.45 -0.34 -0.55 8.34 8.10 1yopA17 PHE 40 HA 0.17 -0.02 0.33 -0.75 4.62 4.35 1yopA17 PHE 40 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 1yopA17 PHE 40 HB3 0.03 0.05 0.10 -0.04 3.06 3.20 1yopA17 PHE 40 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.23 1yopA17 PHE 40 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1yopA17 PHE 40 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1yopA17 GLU 41 H 0.10 0.42 -0.24 -0.55 8.60 8.33 1yopA17 GLU 41 HA -0.17 -0.02 0.39 -0.75 4.29 3.73 1yopA17 GLU 41 HB2 0.03 0.15 0.20 -0.04 2.09 2.42 1yopA17 GLU 41 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1yopA17 GLU 41 HG2 -0.05 -0.00 0.08 -0.04 2.34 2.33 1yopA17 GLU 41 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 1yopA17 GLY 42 H 0.02 0.23 -0.32 -0.55 8.43 7.82 1yopA17 GLY 42 HA2 0.09 0.06 0.25 -0.51 4.01 3.89 1yopA17 GLY 42 HA3 0.01 0.09 0.71 -0.51 4.01 4.31 1yopA17 GLU 43 H 0.04 0.42 0.24 -0.55 8.60 8.76 1yopA17 GLU 43 HA 0.00 0.17 0.90 -0.75 4.29 4.61 1yopA17 GLU 43 HB2 -0.06 0.11 -0.29 -0.04 2.09 1.80 1yopA17 GLU 43 HB3 -0.19 -0.03 -0.13 -0.04 1.99 1.59 1yopA17 GLU 43 HG2 -0.04 -0.03 -0.13 -0.04 2.34 2.10 1yopA17 GLU 43 HG3 -0.02 -0.14 0.00 -0.04 2.34 2.14 1yopA17 LYS 44 H -0.01 0.06 0.07 -0.55 8.42 7.99 1yopA17 LYS 44 HA 0.02 0.19 0.59 -0.75 4.32 4.36 1yopA17 LYS 44 HB2 0.08 -0.04 -0.01 -0.04 1.87 1.86 1yopA17 LYS 44 HB3 0.20 0.16 -0.02 -0.04 1.79 2.09 1yopA17 LYS 44 HG2 0.05 -0.05 -0.18 -0.04 1.46 1.24 1yopA17 LYS 44 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1yopA17 LYS 44 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.60 1yopA17 LYS 44 HD3 0.08 0.04 -0.12 -0.04 1.68 1.64 1yopA17 LYS 44 HE2 0.04 0.04 -0.14 -0.04 2.99 2.90 1yopA17 LYS 44 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1yopA17 VAL 45 H 0.02 0.11 0.13 -0.55 8.24 7.95 1yopA17 VAL 45 HA 0.01 0.45 0.95 -0.75 4.13 4.79 1yopA17 VAL 45 HB 0.02 -0.01 0.22 -0.04 2.12 2.31 1yopA17 VAL 45 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1yopA17 VAL 45 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1yopA17 ALA 46 H 0.00 0.38 0.19 -0.55 8.40 8.43 1yopA17 ALA 46 HA 0.08 0.07 0.58 -0.75 4.34 4.32 1yopA17 ALA 46 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 1yopA17 VAL 47 H 0.09 0.16 0.18 -0.55 8.24 8.13 1yopA17 VAL 47 HA 0.10 0.26 0.86 -0.75 4.13 4.59 1yopA17 VAL 47 HB 0.01 0.04 -0.10 -0.04 2.12 2.03 1yopA17 VAL 47 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1yopA17 VAL 47 HG23 0.02 0.00 0.08 -0.04 0.95 1.01 1yopA17 CYS 48 H -0.03 0.31 0.15 -0.55 8.50 8.38 1yopA17 CYS 48 HA -0.49 0.19 0.52 -0.75 4.58 4.04 1yopA17 CYS 48 HB2 -0.54 0.16 0.14 -0.04 2.97 2.69 1yopA17 CYS 48 HB3 -0.16 -0.32 0.26 -0.04 2.97 2.71 1yopA17 PRO 49 HA -0.06 0.18 0.46 -0.51 4.44 4.51 1yopA17 PRO 49 HB2 -0.05 0.05 0.18 -0.04 2.28 2.42 1yopA17 PRO 49 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 1yopA17 PRO 49 HG2 -0.10 0.01 -0.01 -0.04 2.03 1.90 1yopA17 PRO 49 HG3 -0.08 0.09 0.09 -0.04 2.03 2.08 1yopA17 PRO 49 HD2 -0.26 -0.01 0.13 -0.04 3.68 3.50 1yopA17 PRO 49 HD3 -0.23 0.24 0.27 -0.04 3.65 3.89 1yopA17 SER 50 H -0.12 -0.19 -0.67 -0.55 8.46 6.94 1yopA17 SER 50 HA -0.05 0.30 0.89 -0.75 4.49 4.88 1yopA17 SER 50 HB2 -0.08 -0.01 -0.11 -0.04 3.95 3.71 1yopA17 SER 50 HB3 -0.07 -0.14 0.03 -0.04 3.93 3.71 1yopA17 CYS 51 H -0.09 -0.09 0.08 -0.55 8.50 7.85 1yopA17 CYS 51 HA -0.04 0.30 0.76 -0.75 4.58 4.85 1yopA17 CYS 51 HB2 -0.05 0.11 0.06 -0.04 2.97 3.04 1yopA17 CYS 51 HB3 -0.05 -0.00 0.02 -0.04 2.97 2.90 1yopA17 SER 52 H -0.08 -0.13 -0.01 -0.55 8.46 7.70 1yopA17 SER 52 HA -0.04 0.20 0.33 -0.75 4.49 4.23 1yopA17 SER 52 HB2 -0.02 -0.01 -0.41 -0.04 3.95 3.46 1yopA17 SER 52 HB3 -0.01 0.11 0.25 -0.04 3.93 4.24 1yopA17 LEU 53 H -0.05 -0.13 -0.02 -0.55 8.37 7.62 1yopA17 LEU 53 HA -0.06 0.22 0.68 -0.75 4.35 4.44 1yopA17 LEU 53 HB2 -0.18 0.03 -0.05 -0.04 1.64 1.40 1yopA17 LEU 53 HB3 -0.05 -0.12 0.07 -0.04 1.64 1.49 1yopA17 LEU 53 HG -0.36 0.06 -0.01 -0.04 1.64 1.28 1yopA17 LEU 53 HD13 -1.18 -0.01 -0.04 -0.04 0.93 -0.34 1yopA17 LEU 53 HD23 -0.09 -0.02 -0.33 -0.04 0.89 0.40 1yopA17 MET 54 H 0.02 0.19 0.15 -0.55 8.47 8.29 1yopA17 MET 54 HA 0.07 0.23 0.72 -0.75 4.52 4.78 1yopA17 MET 54 HB2 0.05 0.23 0.26 -0.04 2.15 2.65 1yopA17 MET 54 HB3 0.04 -0.04 0.03 -0.04 2.03 2.02 1yopA17 MET 54 HG2 0.04 -0.01 -0.06 -0.04 2.63 2.56 1yopA17 MET 54 HG3 0.03 -0.01 -0.04 -0.04 2.56 2.50 1yopA17 MET 54 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1yopA17 ILE 55 H 0.05 0.44 0.29 -0.55 8.25 8.48 1yopA17 ILE 55 HA -0.00 0.08 0.97 -0.75 4.18 4.47 1yopA17 ILE 55 HB -0.19 0.04 0.03 -0.04 1.89 1.72 1yopA17 ILE 55 HG12 -0.13 0.06 0.01 -0.04 1.49 1.39 1yopA17 ILE 55 HG13 -0.15 -0.04 0.20 -0.04 1.21 1.18 1yopA17 ILE 55 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 1yopA17 ILE 55 HD13 -1.04 -0.02 -0.10 -0.04 0.88 -0.32 1yopA17 ASP 56 H -0.03 0.31 0.18 -0.55 8.40 8.31 1yopA17 ASP 56 HA -0.02 0.25 0.86 -0.75 4.63 4.96 1yopA17 ASP 56 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.73 1yopA17 ASP 56 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 1yopA17 VAL 57 H -0.04 0.57 0.25 -0.55 8.24 8.46 1yopA17 VAL 57 HA -0.08 0.40 1.05 -0.75 4.13 4.74 1yopA17 VAL 57 HB -0.19 -0.07 -0.09 -0.04 2.12 1.73 1yopA17 VAL 57 HG13 -0.12 0.02 0.05 -0.04 0.97 0.88 1yopA17 VAL 57 HG23 -0.11 0.01 -0.32 -0.04 0.95 0.50 1yopA17 VAL 58 H -0.01 0.40 0.21 -0.55 8.24 8.29 1yopA17 VAL 58 HA 0.11 0.12 0.63 -0.75 4.13 4.24 1yopA17 VAL 58 HB -0.00 0.04 0.05 -0.04 2.12 2.17 1yopA17 VAL 58 HG13 -0.01 -0.03 0.08 -0.04 0.97 0.97 1yopA17 VAL 58 HG23 -0.04 0.02 0.00 -0.04 0.95 0.89 1yopA17 PHE 59 H 0.02 0.29 0.27 -0.55 8.34 8.37 1yopA17 PHE 59 HA -0.08 0.04 0.77 -0.75 4.62 4.60 1yopA17 PHE 59 HB2 -0.11 -0.06 0.11 -0.04 3.15 3.04 1yopA17 PHE 59 HB3 -0.11 0.08 -0.22 -0.04 3.06 2.77 1yopA17 PHE 59 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.20 1yopA17 PHE 59 HE2 0.02 0.06 -0.04 -0.04 7.38 7.38 1yopA17 PHE 59 HZ -0.00 0.05 0.09 -0.04 7.32 7.41 1yopA17 ASP 60 H 0.06 0.15 0.21 -0.55 8.40 8.28 1yopA17 ASP 60 HA -0.24 0.31 0.85 -0.75 4.63 4.80 1yopA17 ASP 60 HB2 -0.04 -0.05 0.05 -0.04 2.71 2.63 1yopA17 ASP 60 HB3 -0.05 -0.08 0.14 -0.04 2.70 2.67 1yopA17 LYS 61 H -0.03 0.26 0.14 -0.55 8.42 8.23 1yopA17 LYS 61 HA 0.07 0.16 0.73 -0.75 4.32 4.53 1yopA17 LYS 61 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 1yopA17 LYS 61 HB3 0.09 0.03 0.20 -0.04 1.79 2.08 1yopA17 LYS 61 HG2 0.39 0.07 0.01 -0.04 1.46 1.88 1yopA17 LYS 61 HG3 0.10 -0.06 -0.14 -0.04 1.46 1.32 1yopA17 LYS 61 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1yopA17 LYS 61 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 1yopA17 LYS 61 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 1yopA17 LYS 61 HE3 0.25 0.02 0.02 -0.04 2.99 3.23 1yopA17 GLU 62 H 0.00 0.01 -0.44 -0.55 8.60 7.64 1yopA17 GLU 62 HA 0.01 0.26 0.75 -0.75 4.29 4.56 1yopA17 GLU 62 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.06 1yopA17 GLU 62 HB3 0.01 0.09 -0.04 -0.04 1.99 2.00 1yopA17 GLU 62 HG2 0.00 0.07 -0.04 -0.04 2.34 2.33 1yopA17 GLU 62 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1yopA17 ASP 63 H 0.01 0.07 0.00 -0.55 8.40 7.93 1yopA17 ASP 63 HA 0.05 0.15 0.43 -0.75 4.63 4.52 1yopA17 ASP 63 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1yopA17 ASP 63 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 1yopA17 LEU 64 H 0.03 0.10 -0.26 -0.55 8.37 7.70 1yopA17 LEU 64 HA 0.12 0.07 0.32 -0.75 4.35 4.11 1yopA17 LEU 64 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.58 1yopA17 LEU 64 HB3 -0.16 0.09 -0.09 -0.04 1.64 1.43 1yopA17 LEU 64 HG 0.05 -0.05 0.02 -0.04 1.64 1.62 1yopA17 LEU 64 HD13 0.12 0.02 0.05 -0.04 0.93 1.07 1yopA17 LEU 64 HD23 -0.09 0.06 -0.04 -0.04 0.89 0.77 1yopA17 ALA 65 H -0.00 0.19 -0.36 -0.55 8.40 7.68 1yopA17 ALA 65 HA 0.01 0.07 0.35 -0.75 4.34 4.02 1yopA17 ALA 65 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1yopA17 GLU 66 H 0.07 0.29 -0.29 -0.55 8.60 8.12 1yopA17 GLU 66 HA 0.06 0.07 0.40 -0.75 4.29 4.07 1yopA17 GLU 66 HB2 0.06 0.12 0.15 -0.04 2.09 2.38 1yopA17 GLU 66 HB3 0.11 0.03 0.04 -0.04 1.99 2.13 1yopA17 GLU 66 HG2 0.05 0.01 -0.03 -0.04 2.34 2.34 1yopA17 GLU 66 HG3 0.04 0.00 0.05 -0.04 2.34 2.40 1yopA17 TYR 67 H 0.24 0.78 -0.08 -0.55 8.29 8.68 1yopA17 TYR 67 HA 0.04 0.10 0.37 -0.75 4.56 4.32 1yopA17 TYR 67 HB2 0.14 0.12 0.06 -0.04 3.06 3.34 1yopA17 TYR 67 HB3 0.16 -0.03 -0.04 -0.04 2.98 3.04 1yopA17 TYR 67 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.11 1yopA17 TYR 67 HE2 -0.13 -0.01 -0.09 -0.04 6.85 6.57 1yopA17 TYR 68 H 0.26 0.76 -0.07 -0.55 8.29 8.70 1yopA17 TYR 68 HA 0.03 -0.02 0.41 -0.75 4.56 4.22 1yopA17 TYR 68 HB2 0.01 0.07 0.10 -0.04 3.06 3.20 1yopA17 TYR 68 HB3 -0.01 0.04 0.04 -0.04 2.98 3.02 1yopA17 TYR 68 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 1yopA17 TYR 68 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.81 1yopA17 GLU 69 H 0.12 0.37 -0.34 -0.55 8.60 8.21 1yopA17 GLU 69 HA 0.02 0.06 0.56 -0.75 4.29 4.17 1yopA17 GLU 69 HB2 0.05 0.13 0.16 -0.04 2.09 2.39 1yopA17 GLU 69 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 1yopA17 GLU 69 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 1yopA17 GLU 69 HG3 0.10 -0.01 0.03 -0.04 2.34 2.43 1yopA17 GLU 70 H -0.01 0.28 -0.30 -0.55 8.60 8.03 1yopA17 GLU 70 HA -0.00 0.18 0.87 -0.75 4.29 4.59 1yopA17 GLU 70 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1yopA17 GLU 70 HB3 -0.06 -0.06 0.20 -0.04 1.99 2.02 1yopA17 GLU 70 HG2 -0.05 -0.04 0.09 -0.04 2.34 2.30 1yopA17 GLU 70 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1yopA17 ALA 71 H -0.10 0.17 -0.41 -0.55 8.40 7.51 1yopA17 ALA 71 HA -0.53 0.00 0.65 -0.75 4.34 3.71 1yopA17 ALA 71 HB3 -0.20 0.01 0.11 -0.04 1.41 1.30 1yopA17 GLY 72 H -0.29 0.07 0.22 -0.55 8.43 7.89 1yopA17 GLY 72 HA2 -0.34 0.21 0.65 -0.51 4.01 4.02 1yopA17 GLY 72 HA3 -0.18 -0.09 0.30 -0.51 4.01 3.52 1yopA17 ILE 73 H -0.20 0.04 -0.58 -0.55 8.25 6.96 1yopA17 ILE 73 HA -0.07 0.28 0.59 -0.75 4.18 4.23 1yopA17 ILE 73 HB -0.05 -0.09 -0.05 -0.04 1.89 1.66 1yopA17 ILE 73 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.31 1yopA17 ILE 73 HG13 -0.00 0.10 0.12 -0.04 1.21 1.39 1yopA17 ILE 73 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1yopA17 ILE 73 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 1yopA17 HIS 74 H -0.28 0.06 -0.07 -0.55 8.41 7.58 1yopA17 HIS 74 HA -0.03 0.14 0.63 -0.75 4.63 4.61 1yopA17 HIS 74 HB2 -0.04 0.07 -0.01 -0.04 3.26 3.24 1yopA17 HIS 74 HB3 -0.05 -0.06 0.03 -0.04 3.20 3.08 1yopA17 HIS 74 HD2 -0.11 -0.09 0.03 -0.04 6.97 6.76 1yopA17 HIS 74 HE1 -0.05 -0.07 -0.05 -0.04 7.75 7.53 1yopA17 PRO 75 HA -0.03 0.09 0.43 -0.51 4.44 4.42 1yopA17 PRO 75 HB2 0.01 0.08 0.05 -0.04 2.28 2.39 1yopA17 PRO 75 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1yopA17 PRO 75 HG2 0.04 0.01 0.15 -0.04 2.03 2.18 1yopA17 PRO 75 HG3 0.02 -0.00 0.11 -0.04 2.03 2.11 1yopA17 PRO 75 HD2 0.09 0.03 0.20 -0.04 3.68 3.95 1yopA17 PRO 75 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 1yopA17 PRO 76 HA 0.06 0.04 0.31 -0.51 4.44 4.34 1yopA17 PRO 76 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 1yopA17 PRO 76 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 1yopA17 PRO 76 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.97 1yopA17 PRO 76 HG3 -0.11 0.09 0.08 -0.04 2.03 2.06 1yopA17 PRO 76 HD2 -0.04 0.02 0.16 -0.04 3.68 3.78 1yopA17 PRO 76 HD3 -0.10 0.35 0.31 -0.04 3.65 4.17 1yopA17 GLU 77 H 0.02 0.05 0.11 -0.55 8.60 8.23 1yopA17 GLU 77 HA 0.01 0.22 0.71 -0.75 4.29 4.48 1yopA17 GLU 77 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.95 1yopA17 GLU 77 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1yopA17 GLU 77 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1yopA17 GLU 77 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.22 1yopA17 PRO 78 HA -0.00 -0.02 0.35 -0.51 4.44 4.26 1yopA17 PRO 78 HB2 0.00 0.04 0.24 -0.04 2.28 2.52 1yopA17 PRO 78 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1yopA17 PRO 78 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1yopA17 PRO 78 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1yopA17 PRO 78 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1yopA17 PRO 78 HD3 0.00 0.20 0.24 -0.04 3.65 4.05 1yopA17 ILE 79 H -0.00 0.18 0.33 -0.55 8.25 8.20 1yopA17 ILE 79 HA -0.00 -0.15 0.43 -0.75 4.18 3.71 1yopA17 ILE 79 HB -0.00 0.22 0.14 -0.04 1.89 2.21 1yopA17 ILE 79 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.41 1yopA17 ILE 79 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.08 1yopA17 ILE 79 HG23 -0.00 -0.06 -0.06 -0.04 0.93 0.77 1yopA17 ILE 79 HD13 -0.00 0.03 -0.23 -0.04 0.88 0.64 1yopA17 ALA 80 H -0.00 -0.11 0.12 -0.55 8.40 7.87 1yopA17 ALA 80 HA 0.00 0.29 0.86 -0.75 4.34 4.74 1yopA17 ALA 80 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1yopA17 ALA 81 H 0.00 -0.01 0.19 -0.55 8.40 8.04 1yopA17 ALA 81 HA 0.00 0.26 0.79 -0.75 4.34 4.64 1yopA17 ALA 81 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1yopA17 ALA 82 H -0.00 -0.12 0.11 -0.55 8.40 7.84 1yopA17 ALA 82 HA 0.00 0.01 0.43 -0.75 4.34 4.02 1yopA17 ALA 82 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1yopA17 ALA 83 H 0.00 0.10 0.16 -0.55 8.40 8.11 1yopA17 ALA 83 HA -0.00 0.16 0.42 -0.75 4.34 4.17 1yopA17 ALA 83 HB3 0.00 0.06 -0.07 -0.04 1.41 1.36