============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 -6.998 -10.020 -2.133 -99.200 -91.000 PHE 11 1.000 -2.718 3.202 -6.220 -99.200 -91.000 PHE 13 1.000 -3.221 4.101 4.038 -99.200 -91.000 PHE 18 1.000 2.476 4.542 -1.971 -99.200 -91.000 HIS 22 0.900 9.894 11.768 -3.651 -99.200 -91.000 HIS 41 0.900 3.719 1.283 -10.196 -99.200 -91.000 TRP 44 1.040 3.933 6.088 -8.266 -99.200 -91.000 TRP6 44 1.020 3.439 7.979 -6.878 -99.200 -91.000 PHE 45 1.000 8.306 1.156 -7.925 -99.200 -91.000 TYR 49 0.840 11.068 0.774 -9.643 -99.200 -91.000 TRP 51 1.040 10.556 8.205 -1.835 -99.200 -91.000 TRP6 51 1.020 8.610 6.820 -2.039 -99.200 -91.000 TYR 52 0.840 10.721 0.913 -1.045 -99.200 -91.000 HIS 66 0.900 20.073 -3.139 -1.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rrzA12 MET 1 HA 0.02 0.03 0.16 -0.75 4.52 3.98 1rrzA12 MET 1 HB2 -0.03 0.04 0.07 -0.04 2.15 2.19 1rrzA12 MET 1 HB3 -0.02 -0.27 0.16 -0.04 2.03 1.86 1rrzA12 MET 1 HG2 0.02 0.01 -0.06 -0.04 2.63 2.57 1rrzA12 MET 1 HG3 0.01 0.04 0.00 -0.04 2.56 2.57 1rrzA12 MET 1 HE3 0.02 0.01 -0.05 -0.04 2.10 2.03 1rrzA12 ASP 2 H -0.01 0.13 0.09 -0.55 8.40 8.05 1rrzA12 ASP 2 HA 0.07 0.08 0.52 -0.75 4.63 4.54 1rrzA12 ASP 2 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 1rrzA12 ASP 2 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1rrzA12 HIS 3 H -0.05 0.07 -0.10 -0.55 8.41 7.78 1rrzA12 HIS 3 HA 0.01 0.07 0.35 -0.75 4.63 4.30 1rrzA12 HIS 3 HB2 0.02 0.34 -0.61 -0.04 3.26 2.98 1rrzA12 HIS 3 HB3 0.02 -0.53 0.16 -0.04 3.20 2.80 1rrzA12 HIS 3 HD2 0.01 -0.12 0.10 -0.04 6.97 6.91 1rrzA12 HIS 3 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 1rrzA12 SER 4 H 0.14 0.18 0.16 -0.55 8.46 8.40 1rrzA12 SER 4 HA 0.02 0.17 0.52 -0.75 4.49 4.45 1rrzA12 SER 4 HB2 0.04 -0.01 0.15 -0.04 3.95 4.08 1rrzA12 SER 4 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 1rrzA12 LEU 5 H 0.11 -0.03 -0.02 -0.55 8.37 7.88 1rrzA12 LEU 5 HA 0.02 0.22 0.73 -0.75 4.35 4.56 1rrzA12 LEU 5 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 1rrzA12 LEU 5 HB3 -0.01 0.08 0.04 -0.04 1.64 1.71 1rrzA12 LEU 5 HG 0.06 -0.14 0.04 -0.04 1.64 1.56 1rrzA12 LEU 5 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1rrzA12 LEU 5 HD23 0.02 0.05 -0.19 -0.04 0.89 0.72 1rrzA12 ASN 6 H 0.04 -0.03 0.02 -0.55 8.53 8.02 1rrzA12 ASN 6 HA 0.01 0.08 0.47 -0.75 4.76 4.56 1rrzA12 ASN 6 HB2 -0.11 -0.10 0.14 -0.04 2.88 2.76 1rrzA12 ASN 6 HB3 0.10 0.34 0.10 -0.04 2.79 3.29 1rrzA12 ASN 6 HD21 0.07 0.09 -0.03 -0.04 7.03 7.11 1rrzA12 ASN 6 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1rrzA12 SER 7 H 0.11 0.35 -0.01 -0.55 8.46 8.37 1rrzA12 SER 7 HA 0.13 -0.01 0.47 -0.75 4.49 4.32 1rrzA12 SER 7 HB2 0.09 0.45 0.03 -0.04 3.95 4.48 1rrzA12 SER 7 HB3 0.07 -0.05 -0.05 -0.04 3.93 3.86 1rrzA12 LEU 8 H 0.06 0.14 -0.55 -0.55 8.37 7.48 1rrzA12 LEU 8 HA 0.01 0.01 0.31 -0.75 4.35 3.94 1rrzA12 LEU 8 HB2 0.01 0.28 0.11 -0.04 1.64 2.01 1rrzA12 LEU 8 HB3 0.03 0.05 0.06 -0.04 1.64 1.73 1rrzA12 LEU 8 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 1rrzA12 LEU 8 HD13 -0.03 0.05 0.08 -0.04 0.93 0.99 1rrzA12 LEU 8 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1rrzA12 ASN 9 H 0.07 0.37 -0.27 -0.55 8.53 8.14 1rrzA12 ASN 9 HA 0.09 0.04 0.47 -0.75 4.76 4.60 1rrzA12 ASN 9 HB2 0.06 0.13 0.20 -0.04 2.88 3.23 1rrzA12 ASN 9 HB3 0.06 -0.03 0.02 -0.04 2.79 2.81 1rrzA12 ASN 9 HD21 0.01 -0.06 0.03 -0.04 7.03 6.98 1rrzA12 ASN 9 HD22 0.03 0.46 0.17 -0.04 7.74 8.36 1rrzA12 ASN 10 H 0.15 0.52 -0.07 -0.55 8.53 8.58 1rrzA12 ASN 10 HA 0.51 0.01 0.44 -0.75 4.76 4.97 1rrzA12 ASN 10 HB2 0.17 0.06 0.14 -0.04 2.88 3.21 1rrzA12 ASN 10 HB3 0.15 0.03 0.20 -0.04 2.79 3.13 1rrzA12 ASN 10 HD21 0.07 0.05 -0.31 -0.04 7.03 6.79 1rrzA12 ASN 10 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.61 1rrzA12 PHE 11 H 0.24 0.90 0.02 -0.55 8.34 8.95 1rrzA12 PHE 11 HA 0.02 -0.05 0.30 -0.75 4.62 4.13 1rrzA12 PHE 11 HB2 -0.03 0.17 0.10 -0.04 3.15 3.35 1rrzA12 PHE 11 HB3 -0.04 0.05 0.01 -0.04 3.06 3.04 1rrzA12 PHE 11 HD2 -0.13 0.05 -0.07 -0.04 7.28 7.09 1rrzA12 PHE 11 HE2 -0.33 0.08 0.10 -0.04 7.38 7.19 1rrzA12 PHE 11 HZ -0.47 -0.03 0.00 -0.04 7.32 6.78 1rrzA12 ASP 12 H 0.20 0.38 -0.46 -0.55 8.40 7.98 1rrzA12 ASP 12 HA 0.13 0.01 0.44 -0.75 4.63 4.46 1rrzA12 ASP 12 HB2 0.10 0.15 0.18 -0.04 2.71 3.10 1rrzA12 ASP 12 HB3 0.14 0.05 0.22 -0.04 2.70 3.08 1rrzA12 PHE 13 H 0.28 0.46 0.05 -0.55 8.34 8.58 1rrzA12 PHE 13 HA 0.02 0.03 0.44 -0.75 4.62 4.36 1rrzA12 PHE 13 HB2 0.01 -0.02 0.12 -0.04 3.15 3.21 1rrzA12 PHE 13 HB3 0.02 0.13 0.22 -0.04 3.06 3.39 1rrzA12 PHE 13 HD2 0.00 0.03 0.04 -0.04 7.28 7.32 1rrzA12 PHE 13 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.26 1rrzA12 PHE 13 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 1rrzA12 LEU 14 H -0.52 0.66 -0.19 -0.55 8.37 7.77 1rrzA12 LEU 14 HA -0.85 0.03 0.51 -0.75 4.35 3.29 1rrzA12 LEU 14 HB2 -0.73 0.27 0.08 -0.04 1.64 1.22 1rrzA12 LEU 14 HB3 -0.13 -0.01 -0.11 -0.04 1.64 1.35 1rrzA12 LEU 14 HG -1.01 -0.04 -0.08 -0.04 1.64 0.48 1rrzA12 LEU 14 HD13 -0.91 -0.02 -0.01 -0.04 0.93 -0.05 1rrzA12 LEU 14 HD23 -0.70 0.01 -0.02 -0.04 0.89 0.14 1rrzA12 ALA 15 H -0.08 0.52 -0.29 -0.55 8.40 8.01 1rrzA12 ALA 15 HA -0.08 -0.06 0.38 -0.75 4.34 3.82 1rrzA12 ALA 15 HB3 0.05 0.05 0.19 -0.04 1.41 1.66 1rrzA12 ARG 16 H -0.00 0.35 -0.23 -0.55 8.46 8.02 1rrzA12 ARG 16 HA 0.03 0.04 0.46 -0.75 4.34 4.12 1rrzA12 ARG 16 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 1rrzA12 ARG 16 HB3 0.03 0.01 0.10 -0.04 1.80 1.89 1rrzA12 ARG 16 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.69 1rrzA12 ARG 16 HG3 0.04 -0.04 -0.06 -0.04 1.67 1.57 1rrzA12 ARG 16 HD2 0.05 0.12 0.11 -0.04 3.22 3.46 1rrzA12 ARG 16 HD3 0.11 -0.00 0.15 -0.04 3.22 3.43 1rrzA12 SER 17 H -0.08 0.24 -0.31 -0.55 8.46 7.76 1rrzA12 SER 17 HA -0.01 0.04 0.52 -0.75 4.49 4.29 1rrzA12 SER 17 HB2 -0.24 0.19 0.25 -0.04 3.95 4.10 1rrzA12 SER 17 HB3 -0.24 -0.03 -0.01 -0.04 3.93 3.60 1rrzA12 PHE 18 H 0.05 1.02 -0.06 -0.55 8.34 8.79 1rrzA12 PHE 18 HA 0.15 -0.02 0.31 -0.75 4.62 4.32 1rrzA12 PHE 18 HB2 0.01 0.25 0.17 -0.04 3.15 3.54 1rrzA12 PHE 18 HB3 0.51 -0.03 -0.06 -0.04 3.06 3.43 1rrzA12 PHE 18 HD2 0.09 0.03 -0.39 -0.04 7.28 6.97 1rrzA12 PHE 18 HE2 -0.11 -0.03 -0.34 -0.04 7.38 6.85 1rrzA12 PHE 18 HZ -0.12 0.33 -0.36 -0.04 7.32 7.13 1rrzA12 ALA 19 H 0.23 0.37 -0.18 -0.55 8.40 8.28 1rrzA12 ALA 19 HA -0.10 0.04 0.40 -0.75 4.34 3.92 1rrzA12 ALA 19 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1rrzA12 ARG 20 H 0.04 0.30 -0.32 -0.55 8.46 7.93 1rrzA12 ARG 20 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1rrzA12 ARG 20 HB2 0.03 0.18 0.20 -0.04 1.90 2.27 1rrzA12 ARG 20 HB3 0.03 0.05 0.14 -0.04 1.80 1.98 1rrzA12 ARG 20 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1rrzA12 ARG 20 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1rrzA12 ARG 20 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1rrzA12 ARG 20 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1rrzA12 MET 21 H 0.06 0.79 -0.13 -0.55 8.47 8.64 1rrzA12 MET 21 HA 0.13 -0.03 0.37 -0.75 4.52 4.24 1rrzA12 MET 21 HB2 0.28 0.17 0.12 -0.04 2.15 2.68 1rrzA12 MET 21 HB3 0.45 0.01 -0.04 -0.04 2.03 2.42 1rrzA12 MET 21 HG2 0.06 -0.06 0.02 -0.04 2.63 2.60 1rrzA12 MET 21 HG3 0.00 -0.07 -0.16 -0.04 2.56 2.28 1rrzA12 MET 21 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1rrzA12 HIS 22 H -0.07 0.31 -0.60 -0.55 8.41 7.51 1rrzA12 HIS 22 HA -0.63 -0.00 0.37 -0.75 4.63 3.61 1rrzA12 HIS 22 HB2 -0.84 0.03 0.15 -0.04 3.26 2.57 1rrzA12 HIS 22 HB3 -0.32 0.14 0.12 -0.04 3.20 3.10 1rrzA12 HIS 22 HD2 -0.16 0.01 -0.16 -0.04 6.97 6.62 1rrzA12 HIS 22 HE1 -0.13 0.08 0.03 -0.04 7.75 7.69 1rrzA12 ALA 23 H 0.05 0.32 -0.21 -0.55 8.40 8.01 1rrzA12 ALA 23 HA 0.05 0.06 0.51 -0.75 4.34 4.21 1rrzA12 ALA 23 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1rrzA12 GLU 24 H 0.08 0.25 -0.13 -0.55 8.60 8.25 1rrzA12 GLU 24 HA 0.04 0.06 0.48 -0.75 4.29 4.12 1rrzA12 GLU 24 HB2 0.09 -0.03 0.09 -0.04 2.09 2.20 1rrzA12 GLU 24 HB3 0.05 -0.01 -0.03 -0.04 1.99 1.96 1rrzA12 GLU 24 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1rrzA12 GLU 24 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.32 1rrzA12 GLY 25 H 0.17 0.47 -0.19 -0.55 8.43 8.34 1rrzA12 GLY 25 HA2 0.19 -0.00 0.27 -0.51 4.01 3.95 1rrzA12 GLY 25 HA3 0.05 0.07 0.49 -0.51 4.01 4.12 1rrzA12 ARG 26 H 0.20 0.20 0.05 -0.55 8.46 8.36 1rrzA12 ARG 26 HA -0.00 0.25 0.76 -0.75 4.34 4.59 1rrzA12 ARG 26 HB2 0.10 -0.10 -0.01 -0.04 1.90 1.85 1rrzA12 ARG 26 HB3 0.05 0.05 -0.09 -0.04 1.80 1.77 1rrzA12 ARG 26 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1rrzA12 ARG 26 HG3 0.02 0.15 -0.14 -0.04 1.67 1.66 1rrzA12 ARG 26 HD2 0.05 0.07 -0.26 -0.04 3.22 3.03 1rrzA12 ARG 26 HD3 0.05 -0.07 -0.09 -0.04 3.22 3.07 1rrzA12 PRO 27 HA -0.21 0.03 0.41 -0.51 4.44 4.16 1rrzA12 PRO 27 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1rrzA12 PRO 27 HB3 -0.13 0.02 0.09 -0.04 2.02 1.95 1rrzA12 PRO 27 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.08 1rrzA12 PRO 27 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1rrzA12 PRO 27 HD2 -0.01 0.07 0.17 -0.04 3.68 3.88 1rrzA12 PRO 27 HD3 -0.05 0.24 0.16 -0.04 3.65 3.96 1rrzA12 VAL 28 H 0.11 0.20 0.18 -0.55 8.24 8.18 1rrzA12 VAL 28 HA -0.02 0.15 0.77 -0.75 4.13 4.28 1rrzA12 VAL 28 HB 0.61 -0.06 0.00 -0.04 2.12 2.63 1rrzA12 VAL 28 HG13 -0.67 -0.00 -0.12 -0.04 0.97 0.14 1rrzA12 VAL 28 HG23 0.41 0.08 -0.31 -0.04 0.95 1.08 1rrzA12 ASP 29 H -0.02 0.22 0.03 -0.55 8.40 8.08 1rrzA12 ASP 29 HA 0.06 0.08 0.48 -0.75 4.63 4.51 1rrzA12 ASP 29 HB2 0.04 0.07 0.17 -0.04 2.71 2.95 1rrzA12 ASP 29 HB3 0.07 -0.14 0.17 -0.04 2.70 2.76 1rrzA12 ILE 30 H -0.09 0.47 0.31 -0.55 8.25 8.39 1rrzA12 ILE 30 HA -0.06 0.08 0.32 -0.75 4.18 3.76 1rrzA12 ILE 30 HB -0.46 0.02 0.12 -0.04 1.89 1.52 1rrzA12 ILE 30 HG12 0.26 0.13 0.02 -0.04 1.49 1.86 1rrzA12 ILE 30 HG13 0.01 0.11 0.03 -0.04 1.21 1.32 1rrzA12 ILE 30 HG23 -1.37 -0.00 -0.10 -0.04 0.93 -0.58 1rrzA12 ILE 30 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.01 1rrzA12 LEU 31 H -0.11 0.12 -0.19 -0.55 8.37 7.64 1rrzA12 LEU 31 HA -0.05 0.09 0.33 -0.75 4.35 3.96 1rrzA12 LEU 31 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 1rrzA12 LEU 31 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1rrzA12 LEU 31 HG 0.02 0.06 -0.05 -0.04 1.64 1.63 1rrzA12 LEU 31 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1rrzA12 LEU 31 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1rrzA12 ALA 32 H 0.01 0.17 -0.41 -0.55 8.40 7.63 1rrzA12 ALA 32 HA 0.03 0.02 0.34 -0.75 4.34 3.98 1rrzA12 ALA 32 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 1rrzA12 VAL 33 H -0.16 0.29 -0.44 -0.55 8.24 7.38 1rrzA12 VAL 33 HA -0.19 0.00 0.53 -0.75 4.13 3.72 1rrzA12 VAL 33 HB -0.53 0.17 0.16 -0.04 2.12 1.89 1rrzA12 VAL 33 HG13 -0.46 -0.02 -0.08 -0.04 0.97 0.37 1rrzA12 VAL 33 HG23 -1.57 -0.01 -0.06 -0.04 0.95 -0.73 1rrzA12 THR 34 H -0.25 0.39 -0.13 -0.55 8.28 7.74 1rrzA12 THR 34 HA -1.32 0.13 0.54 -0.75 4.39 3.00 1rrzA12 THR 34 HB 0.05 -0.02 0.06 -0.04 4.32 4.36 1rrzA12 THR 34 HG23 -0.15 -0.07 -0.17 -0.04 1.22 0.79 1rrzA12 GLY 35 H -0.09 0.28 -0.22 -0.55 8.43 7.85 1rrzA12 GLY 35 HA2 -0.03 0.09 0.49 -0.51 4.01 4.04 1rrzA12 GLY 35 HA3 -0.02 -0.08 0.29 -0.51 4.01 3.69 1rrzA12 ASN 36 H 0.00 0.17 -0.09 -0.55 8.53 8.07 1rrzA12 ASN 36 HA -0.07 0.06 0.48 -0.75 4.76 4.48 1rrzA12 ASN 36 HB2 0.05 0.07 0.13 -0.04 2.88 3.08 1rrzA12 ASN 36 HB3 -0.28 -0.00 -0.07 -0.04 2.79 2.40 1rrzA12 ASN 36 HD21 -0.21 -0.00 -0.05 -0.04 7.03 6.73 1rrzA12 ASN 36 HD22 -0.07 0.00 -0.01 -0.04 7.74 7.62 1rrzA12 MET 37 H -0.04 0.26 -0.10 -0.55 8.47 8.04 1rrzA12 MET 37 HA -0.12 -0.00 0.68 -0.75 4.52 4.33 1rrzA12 MET 37 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.12 1rrzA12 MET 37 HB3 -0.05 0.26 0.13 -0.04 2.03 2.32 1rrzA12 MET 37 HG2 0.01 0.02 -0.10 -0.04 2.63 2.51 1rrzA12 MET 37 HG3 0.02 -0.30 0.00 -0.04 2.56 2.23 1rrzA12 MET 37 HE3 -0.12 -0.02 0.06 -0.04 2.10 1.98 1rrzA12 ASP 38 H 0.02 -0.07 0.15 -0.55 8.40 7.95 1rrzA12 ASP 38 HA 0.20 0.22 0.67 -0.75 4.63 4.97 1rrzA12 ASP 38 HB2 0.01 -0.00 -0.12 -0.04 2.71 2.57 1rrzA12 ASP 38 HB3 0.06 -0.01 -0.04 -0.04 2.70 2.66 1rrzA12 GLU 39 H 0.03 0.16 0.19 -0.55 8.60 8.44 1rrzA12 GLU 39 HA 0.05 0.15 0.43 -0.75 4.29 4.17 1rrzA12 GLU 39 HB2 0.01 -0.11 0.26 -0.04 2.09 2.21 1rrzA12 GLU 39 HB3 0.02 0.09 0.08 -0.04 1.99 2.14 1rrzA12 GLU 39 HG2 0.02 -0.01 0.11 -0.04 2.34 2.42 1rrzA12 GLU 39 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 1rrzA12 GLU 40 H 0.04 0.10 0.04 -0.55 8.60 8.23 1rrzA12 GLU 40 HA 0.07 0.15 0.54 -0.75 4.29 4.30 1rrzA12 GLU 40 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 1rrzA12 GLU 40 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 1rrzA12 GLU 40 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1rrzA12 GLU 40 HG3 0.03 -0.17 -0.07 -0.04 2.34 2.09 1rrzA12 HIS 41 H 0.17 -0.07 -0.65 -0.55 8.41 7.32 1rrzA12 HIS 41 HA 0.17 0.03 0.26 -0.75 4.63 4.34 1rrzA12 HIS 41 HB2 0.03 -0.12 -0.45 -0.04 3.26 2.68 1rrzA12 HIS 41 HB3 0.09 0.06 -0.24 -0.04 3.20 3.06 1rrzA12 HIS 41 HD2 0.17 0.04 -0.09 -0.04 6.97 7.05 1rrzA12 HIS 41 HE1 -0.53 -0.03 -0.17 -0.04 7.75 6.97 1rrzA12 ARG 42 H 0.15 0.44 -0.41 -0.55 8.46 8.09 1rrzA12 ARG 42 HA 0.09 0.05 0.34 -0.75 4.34 4.06 1rrzA12 ARG 42 HB2 0.10 0.22 0.18 -0.04 1.90 2.36 1rrzA12 ARG 42 HB3 0.08 -0.03 0.06 -0.04 1.80 1.87 1rrzA12 ARG 42 HG2 0.06 -0.01 0.00 -0.04 1.67 1.69 1rrzA12 ARG 42 HG3 0.09 -0.03 0.04 -0.04 1.67 1.74 1rrzA12 ARG 42 HD2 0.10 -0.02 0.01 -0.04 3.22 3.27 1rrzA12 ARG 42 HD3 0.13 0.05 0.03 -0.04 3.22 3.39 1rrzA12 THR 43 H 0.10 0.19 -0.19 -0.55 8.28 7.83 1rrzA12 THR 43 HA 0.06 0.07 0.45 -0.75 4.39 4.21 1rrzA12 THR 43 HB 0.09 0.05 0.18 -0.04 4.32 4.60 1rrzA12 THR 43 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15 1rrzA12 TRP 44 H 0.24 0.48 -0.11 -0.55 7.97 8.03 1rrzA12 TRP 44 HA -0.04 0.03 0.37 -0.75 4.62 4.23 1rrzA12 TRP 44 HB2 -0.03 -0.01 0.04 -0.04 3.23 3.19 1rrzA12 TRP 44 HB3 -0.05 0.00 0.15 -0.04 3.23 3.29 1rrzA12 TRP 44 HD1 -0.24 0.05 -0.14 -0.04 7.22 6.85 1rrzA12 TRP 44 HE1 -0.49 -0.02 -0.13 -0.04 10.20 9.52 1rrzA12 TRP 44 HE3 -0.09 -0.00 -0.02 -0.04 7.59 7.44 1rrzA12 TRP 44 HZ2 -0.52 -0.02 -0.10 -0.04 7.44 6.76 1rrzA12 TRP 44 HZ3 -0.13 0.01 -0.03 -0.04 7.13 6.94 1rrzA12 TRP 44 HH2 -0.13 -0.03 -0.13 -0.04 7.19 6.86 1rrzA12 PHE 45 H 0.06 0.89 -0.09 -0.55 8.34 8.65 1rrzA12 PHE 45 HA -0.47 -0.03 0.34 -0.75 4.62 3.71 1rrzA12 PHE 45 HB2 -0.97 0.10 0.06 -0.04 3.15 2.30 1rrzA12 PHE 45 HB3 -0.36 0.07 -0.03 -0.04 3.06 2.69 1rrzA12 PHE 45 HD2 -0.30 -0.05 -0.08 -0.04 7.28 6.81 1rrzA12 PHE 45 HE2 -0.23 0.06 -0.13 -0.04 7.38 7.05 1rrzA12 PHE 45 HZ -0.36 -0.02 -0.04 -0.04 7.32 6.85 1rrzA12 CYS 46 H 0.07 0.36 -0.54 -0.55 8.50 7.84 1rrzA12 CYS 46 HA 0.19 0.00 0.42 -0.75 4.58 4.43 1rrzA12 CYS 46 HB2 0.06 0.19 0.30 -0.04 2.97 3.48 1rrzA12 CYS 46 HB3 0.03 -0.02 0.14 -0.04 2.97 3.08 1rrzA12 ALA 47 H -0.04 0.41 -0.06 -0.55 8.40 8.17 1rrzA12 ALA 47 HA 0.05 0.05 0.49 -0.75 4.34 4.17 1rrzA12 ALA 47 HB3 -0.13 0.03 0.11 -0.04 1.41 1.38 1rrzA12 ARG 48 H -0.11 0.34 -0.34 -0.55 8.46 7.80 1rrzA12 ARG 48 HA 0.52 0.08 0.59 -0.75 4.34 4.78 1rrzA12 ARG 48 HB2 -0.21 -0.01 0.05 -0.04 1.90 1.68 1rrzA12 ARG 48 HB3 0.24 -0.07 0.05 -0.04 1.80 1.98 1rrzA12 ARG 48 HG2 -1.00 0.03 -0.01 -0.04 1.67 0.64 1rrzA12 ARG 48 HG3 -2.96 -0.08 -0.13 -0.04 1.67 -1.55 1rrzA12 ARG 48 HD2 -1.66 -0.03 -0.11 -0.04 3.22 1.38 1rrzA12 ARG 48 HD3 -1.00 -0.02 -0.02 -0.04 3.22 2.14 1rrzA12 TYR 49 H 0.26 0.49 -0.31 -0.55 8.29 8.18 1rrzA12 TYR 49 HA 0.05 -0.01 0.48 -0.75 4.56 4.32 1rrzA12 TYR 49 HB2 -0.13 0.34 0.35 -0.04 3.06 3.57 1rrzA12 TYR 49 HB3 -0.15 -0.06 0.04 -0.04 2.98 2.78 1rrzA12 TYR 49 HD2 -0.39 -0.01 -0.17 -0.04 7.15 6.53 1rrzA12 TYR 49 HE2 -0.43 -0.02 -0.05 -0.04 6.85 6.31 1rrzA12 ALA 50 H 0.21 0.36 -0.01 -0.55 8.40 8.42 1rrzA12 ALA 50 HA 0.08 0.04 0.39 -0.75 4.34 4.10 1rrzA12 ALA 50 HB3 0.10 0.04 0.10 -0.04 1.41 1.61 1rrzA12 TRP 51 H 0.37 0.29 -0.28 -0.55 7.97 7.80 1rrzA12 TRP 51 HA -0.06 0.05 0.38 -0.75 4.62 4.24 1rrzA12 TRP 51 HB2 -0.04 0.05 0.16 -0.04 3.23 3.35 1rrzA12 TRP 51 HB3 0.09 0.01 0.24 -0.04 3.23 3.53 1rrzA12 TRP 51 HD1 -0.38 0.05 0.05 -0.04 7.22 6.90 1rrzA12 TRP 51 HE1 -0.08 0.12 -0.13 -0.04 10.20 10.08 1rrzA12 TRP 51 HE3 0.07 -0.03 0.24 -0.04 7.59 7.83 1rrzA12 TRP 51 HZ2 0.12 0.02 -0.16 -0.04 7.44 7.38 1rrzA12 TRP 51 HZ3 0.13 -0.08 0.00 -0.04 7.13 7.14 1rrzA12 TRP 51 HH2 0.44 -0.10 -0.03 -0.04 7.19 7.45 1rrzA12 TYR 52 H 0.12 0.49 -0.24 -0.55 8.29 8.11 1rrzA12 TYR 52 HA -1.18 0.00 0.39 -0.75 4.56 3.02 1rrzA12 TYR 52 HB2 -0.64 0.01 0.20 -0.04 3.06 2.60 1rrzA12 TYR 52 HB3 -0.06 0.15 0.21 -0.04 2.98 3.24 1rrzA12 TYR 52 HD2 -0.30 0.05 -0.04 -0.04 7.15 6.82 1rrzA12 TYR 52 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.72 1rrzA12 CYS 53 H 0.05 0.49 -0.36 -0.55 8.50 8.13 1rrzA12 CYS 53 HA -0.07 -0.05 0.39 -0.75 4.58 4.10 1rrzA12 CYS 53 HB2 0.07 0.09 0.14 -0.04 2.97 3.22 1rrzA12 CYS 53 HB3 0.02 0.14 0.24 -0.04 2.97 3.33 1rrzA12 GLN 54 H -0.09 0.64 -0.05 -0.55 8.47 8.43 1rrzA12 GLN 54 HA -0.06 0.04 0.56 -0.75 4.36 4.14 1rrzA12 GLN 54 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.11 1rrzA12 GLN 54 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 1rrzA12 GLN 54 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 1rrzA12 GLN 54 HG3 -0.11 0.16 0.26 -0.04 2.39 2.65 1rrzA12 GLN 54 HE21 0.02 0.01 -0.02 -0.04 6.97 6.95 1rrzA12 GLN 54 HE22 0.05 -0.05 0.00 -0.04 7.69 7.65 1rrzA12 GLN 55 H -0.31 0.61 -0.04 -0.55 8.47 8.19 1rrzA12 GLN 55 HA -0.14 0.11 0.46 -0.75 4.36 4.04 1rrzA12 GLN 55 HB2 -0.22 0.05 -0.38 -0.04 2.15 1.57 1rrzA12 GLN 55 HB3 -0.21 -0.00 0.01 -0.04 2.02 1.78 1rrzA12 GLN 55 HG2 -1.39 -0.05 -0.26 -0.04 2.40 0.65 1rrzA12 GLN 55 HG3 -0.71 -0.03 0.24 -0.04 2.39 1.85 1rrzA12 GLN 55 HE21 -1.47 -0.05 0.02 -0.04 6.97 5.43 1rrzA12 GLN 55 HE22 -0.45 -0.45 0.19 -0.04 7.69 6.94 1rrzA12 MET 56 H -0.53 0.58 -0.13 -0.55 8.47 7.84 1rrzA12 MET 56 HA -0.32 -0.02 0.43 -0.75 4.52 3.85 1rrzA12 MET 56 HB2 -0.86 0.50 0.20 -0.04 2.15 1.95 1rrzA12 MET 56 HB3 -0.37 -0.04 -0.08 -0.04 2.03 1.51 1rrzA12 MET 56 HG2 -0.54 -0.05 0.03 -0.04 2.63 2.03 1rrzA12 MET 56 HG3 -1.87 -0.02 0.01 -0.04 2.56 0.63 1rrzA12 MET 56 HE3 -0.10 0.03 0.08 -0.04 2.10 2.07 1rrzA12 MET 57 H -0.19 0.29 -0.45 -0.55 8.47 7.58 1rrzA12 MET 57 HA -0.02 -0.01 0.37 -0.75 4.52 4.10 1rrzA12 MET 57 HB2 -0.06 0.17 0.17 -0.04 2.15 2.39 1rrzA12 MET 57 HB3 -0.01 -0.04 0.00 -0.04 2.03 1.94 1rrzA12 MET 57 HG2 0.01 -0.09 0.06 -0.04 2.63 2.57 1rrzA12 MET 57 HG3 0.03 0.05 0.09 -0.04 2.56 2.69 1rrzA12 MET 57 HE3 0.11 -0.01 -0.01 -0.04 2.10 2.15 1rrzA12 GLN 58 H -0.09 0.29 -0.39 -0.55 8.47 7.73 1rrzA12 GLN 58 HA -0.04 0.06 0.58 -0.75 4.36 4.21 1rrzA12 GLN 58 HB2 -0.06 0.13 0.15 -0.04 2.15 2.32 1rrzA12 GLN 58 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1rrzA12 GLN 58 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1rrzA12 GLN 58 HG3 -0.03 -0.02 -0.04 -0.04 2.39 2.26 1rrzA12 GLN 58 HE21 -0.03 -0.10 -0.12 -0.04 6.97 6.68 1rrzA12 GLN 58 HE22 -0.03 -0.07 0.05 -0.04 7.69 7.60 1rrzA12 ALA 59 H -0.10 0.09 -0.50 -0.55 8.40 7.34 1rrzA12 ALA 59 HA -0.05 0.12 0.76 -0.75 4.34 4.43 1rrzA12 ALA 59 HB3 -0.10 -0.04 0.12 -0.04 1.41 1.35 1rrzA12 ARG 60 H -0.09 0.47 0.21 -0.55 8.46 8.50 1rrzA12 ARG 60 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1rrzA12 ARG 60 HB2 -0.02 0.08 -0.02 -0.04 1.90 1.89 1rrzA12 ARG 60 HB3 -0.02 0.16 -0.35 -0.04 1.80 1.54 1rrzA12 ARG 60 HG2 -0.01 -0.03 0.12 -0.04 1.67 1.71 1rrzA12 ARG 60 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.67 1rrzA12 ARG 60 HD2 -0.00 0.06 0.03 -0.04 3.22 3.26 1rrzA12 ARG 60 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 1rrzA12 GLU 61 H -0.04 0.10 -0.06 -0.55 8.60 8.06 1rrzA12 GLU 61 HA -0.01 0.10 0.69 -0.75 4.29 4.32 1rrzA12 GLU 61 HB2 -0.02 0.21 -0.40 -0.04 2.09 1.84 1rrzA12 GLU 61 HB3 -0.01 -0.08 -0.06 -0.04 1.99 1.79 1rrzA12 GLU 61 HG2 -0.00 -0.08 -0.01 -0.04 2.34 2.21 1rrzA12 GLU 61 HG3 -0.00 -0.07 0.14 -0.04 2.34 2.36 1rrzA12 LEU 62 H 0.01 0.17 0.04 -0.55 8.37 8.04 1rrzA12 LEU 62 HA 0.02 -0.00 0.37 -0.75 4.35 3.97 1rrzA12 LEU 62 HB2 0.01 -0.02 -0.32 -0.04 1.64 1.27 1rrzA12 LEU 62 HB3 0.02 0.05 0.32 -0.04 1.64 1.99 1rrzA12 LEU 62 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1rrzA12 LEU 62 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1rrzA12 LEU 62 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1rrzA12 GLU 63 H 0.02 0.56 0.23 -0.55 8.60 8.87 1rrzA12 GLU 63 HA 0.05 0.04 0.52 -0.75 4.29 4.16 1rrzA12 GLU 63 HB2 0.06 0.05 0.04 -0.04 2.09 2.20 1rrzA12 GLU 63 HB3 0.16 0.01 -0.03 -0.04 1.99 2.08 1rrzA12 GLU 63 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.31 1rrzA12 GLU 63 HG3 0.06 0.03 -0.05 -0.04 2.34 2.34 1rrzA12 LEU 64 H 0.06 0.09 0.11 -0.55 8.37 8.09 1rrzA12 LEU 64 HA 0.03 0.18 0.75 -0.75 4.35 4.55 1rrzA12 LEU 64 HB2 0.03 0.02 -0.04 -0.04 1.64 1.61 1rrzA12 LEU 64 HB3 0.04 -0.05 0.07 -0.04 1.64 1.67 1rrzA12 LEU 64 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1rrzA12 LEU 64 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1rrzA12 LEU 64 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.54 1rrzA12 GLU 65 H 0.02 0.27 0.12 -0.55 8.60 8.46 1rrzA12 GLU 65 HA 0.01 0.12 0.81 -0.75 4.29 4.47 1rrzA12 GLU 65 HB2 -0.05 -0.02 -0.18 -0.04 2.09 1.80 1rrzA12 GLU 65 HB3 -0.06 0.05 -0.12 -0.04 1.99 1.82 1rrzA12 GLU 65 HG2 0.03 -0.01 0.07 -0.04 2.34 2.40 1rrzA12 GLU 65 HG3 -0.07 -0.02 -0.10 -0.04 2.34 2.11 1rrzA12 HIS 66 H -0.10 0.10 0.02 -0.55 8.41 7.88 1rrzA12 HIS 66 HA 0.01 0.03 0.18 -0.75 4.63 4.10 1rrzA12 HIS 66 HB2 -0.00 0.20 -0.52 -0.04 3.26 2.89 1rrzA12 HIS 66 HB3 -0.00 0.01 0.09 -0.04 3.20 3.25 1rrzA12 HIS 66 HD2 -0.02 0.06 -0.09 -0.04 6.97 6.88 1rrzA12 HIS 66 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68