============================================================================= 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 -6.501 -10.097 -1.392 -99.200 -91.000 PHE 11 1.000 -2.818 3.263 -6.319 -99.200 -91.000 PHE 13 1.000 -3.297 4.146 3.954 -99.200 -91.000 PHE 18 1.000 2.460 4.575 -2.046 -99.200 -91.000 HIS 22 0.900 10.052 11.853 -3.717 -99.200 -91.000 HIS 41 0.900 3.711 1.425 -10.224 -99.200 -91.000 TRP 44 1.040 3.958 5.996 -8.211 -99.200 -91.000 TRP6 44 1.020 3.279 7.883 -6.895 -99.200 -91.000 PHE 45 1.000 8.311 1.002 -7.903 -99.200 -91.000 TYR 49 0.840 11.142 0.595 -9.500 -99.200 -91.000 TRP 51 1.040 10.539 8.092 -1.698 -99.200 -91.000 TRP6 51 1.020 8.538 6.805 -1.979 -99.200 -91.000 TYR 52 0.840 10.601 0.904 -0.786 -99.200 -91.000 HIS 66 0.900 16.283 16.446 7.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rrzA2 MET 1 HA 0.01 -0.06 0.21 -0.75 4.52 3.92 1rrzA2 MET 1 HB2 0.03 -0.00 0.04 -0.04 2.15 2.18 1rrzA2 MET 1 HB3 0.04 -0.04 -0.02 -0.04 2.03 1.97 1rrzA2 MET 1 HG2 -0.00 0.00 0.01 -0.04 2.63 2.60 1rrzA2 MET 1 HG3 0.01 0.01 0.00 -0.04 2.56 2.55 1rrzA2 MET 1 HE3 -0.02 -0.00 -0.10 -0.04 2.10 1.93 1rrzA2 ASP 2 H -0.01 0.20 0.13 -0.55 8.40 8.18 1rrzA2 ASP 2 HA 0.08 0.10 0.74 -0.75 4.63 4.79 1rrzA2 ASP 2 HB2 0.01 0.02 -0.05 -0.04 2.71 2.65 1rrzA2 ASP 2 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 1rrzA2 HIS 3 H 0.17 0.05 0.13 -0.55 8.41 8.22 1rrzA2 HIS 3 HA 0.01 0.26 0.72 -0.75 4.63 4.87 1rrzA2 HIS 3 HB2 0.02 0.03 0.13 -0.04 3.26 3.41 1rrzA2 HIS 3 HB3 0.02 -0.33 0.15 -0.04 3.20 2.99 1rrzA2 HIS 3 HD2 0.02 0.04 -0.13 -0.04 6.97 6.86 1rrzA2 HIS 3 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 1rrzA2 SER 4 H 0.13 0.11 0.19 -0.55 8.46 8.35 1rrzA2 SER 4 HA 0.02 0.27 0.67 -0.75 4.49 4.70 1rrzA2 SER 4 HB2 0.05 -0.07 0.23 -0.04 3.95 4.12 1rrzA2 SER 4 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 1rrzA2 LEU 5 H 0.09 0.08 0.17 -0.55 8.37 8.17 1rrzA2 LEU 5 HA 0.03 0.21 0.65 -0.75 4.35 4.49 1rrzA2 LEU 5 HB2 0.02 0.08 0.09 -0.04 1.64 1.78 1rrzA2 LEU 5 HB3 0.03 0.05 0.09 -0.04 1.64 1.78 1rrzA2 LEU 5 HG 0.06 -0.28 0.14 -0.04 1.64 1.52 1rrzA2 LEU 5 HD13 -0.00 0.03 -0.13 -0.04 0.93 0.79 1rrzA2 LEU 5 HD23 0.05 0.02 0.06 -0.04 0.89 0.98 1rrzA2 ASN 6 H 0.09 -0.03 -0.06 -0.55 8.53 7.98 1rrzA2 ASN 6 HA 0.01 0.17 0.48 -0.75 4.76 4.68 1rrzA2 ASN 6 HB2 -0.10 -0.06 0.14 -0.04 2.88 2.82 1rrzA2 ASN 6 HB3 0.04 0.01 0.02 -0.04 2.79 2.82 1rrzA2 ASN 6 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.91 1rrzA2 ASN 6 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.71 1rrzA2 SER 7 H 0.12 0.03 -0.30 -0.55 8.46 7.76 1rrzA2 SER 7 HA 0.11 0.08 0.41 -0.75 4.49 4.34 1rrzA2 SER 7 HB2 0.10 -0.28 0.16 -0.04 3.95 3.89 1rrzA2 SER 7 HB3 0.07 0.24 0.01 -0.04 3.93 4.20 1rrzA2 LEU 8 H 0.06 0.12 -0.55 -0.55 8.37 7.45 1rrzA2 LEU 8 HA 0.02 0.07 0.38 -0.75 4.35 4.07 1rrzA2 LEU 8 HB2 0.01 0.30 0.19 -0.04 1.64 2.10 1rrzA2 LEU 8 HB3 0.03 0.01 0.09 -0.04 1.64 1.72 1rrzA2 LEU 8 HG -0.05 -0.03 0.05 -0.04 1.64 1.57 1rrzA2 LEU 8 HD13 -0.05 0.03 0.03 -0.04 0.93 0.90 1rrzA2 LEU 8 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1rrzA2 ASN 9 H 0.07 0.36 -0.18 -0.55 8.53 8.24 1rrzA2 ASN 9 HA 0.09 0.04 0.41 -0.75 4.76 4.54 1rrzA2 ASN 9 HB2 0.06 0.13 0.22 -0.04 2.88 3.25 1rrzA2 ASN 9 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1rrzA2 ASN 9 HD21 0.03 0.24 0.12 -0.04 7.03 7.38 1rrzA2 ASN 9 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 1rrzA2 ASN 10 H 0.15 0.42 -0.23 -0.55 8.53 8.32 1rrzA2 ASN 10 HA 0.52 0.02 0.41 -0.75 4.76 4.95 1rrzA2 ASN 10 HB2 0.17 0.04 0.12 -0.04 2.88 3.17 1rrzA2 ASN 10 HB3 0.15 0.06 0.14 -0.04 2.79 3.10 1rrzA2 ASN 10 HD21 0.08 0.07 -0.33 -0.04 7.03 6.81 1rrzA2 ASN 10 HD22 0.05 -0.01 -0.10 -0.04 7.74 7.64 1rrzA2 PHE 11 H 0.24 0.58 -0.21 -0.55 8.34 8.40 1rrzA2 PHE 11 HA 0.01 -0.03 0.30 -0.75 4.62 4.14 1rrzA2 PHE 11 HB2 -0.04 0.28 0.18 -0.04 3.15 3.53 1rrzA2 PHE 11 HB3 -0.04 0.07 0.09 -0.04 3.06 3.13 1rrzA2 PHE 11 HD2 -0.13 0.06 -0.08 -0.04 7.28 7.08 1rrzA2 PHE 11 HE2 -0.34 0.08 0.11 -0.04 7.38 7.19 1rrzA2 PHE 11 HZ -0.50 -0.03 0.00 -0.04 7.32 6.75 1rrzA2 ASP 12 H 0.21 0.42 -0.36 -0.55 8.40 8.12 1rrzA2 ASP 12 HA 0.15 0.02 0.44 -0.75 4.63 4.48 1rrzA2 ASP 12 HB2 0.14 0.17 0.23 -0.04 2.71 3.21 1rrzA2 ASP 12 HB3 0.11 -0.02 0.03 -0.04 2.70 2.79 1rrzA2 PHE 13 H 0.28 0.44 0.05 -0.55 8.34 8.56 1rrzA2 PHE 13 HA 0.03 0.04 0.43 -0.75 4.62 4.37 1rrzA2 PHE 13 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 1rrzA2 PHE 13 HB3 0.02 0.10 0.19 -0.04 3.06 3.33 1rrzA2 PHE 13 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1rrzA2 PHE 13 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1rrzA2 PHE 13 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 1rrzA2 LEU 14 H -0.53 0.63 -0.17 -0.55 8.37 7.75 1rrzA2 LEU 14 HA -0.84 0.03 0.49 -0.75 4.35 3.28 1rrzA2 LEU 14 HB2 -0.69 0.27 0.10 -0.04 1.64 1.28 1rrzA2 LEU 14 HB3 -0.06 -0.00 -0.10 -0.04 1.64 1.44 1rrzA2 LEU 14 HG -0.89 -0.03 -0.07 -0.04 1.64 0.61 1rrzA2 LEU 14 HD13 -0.84 -0.02 0.00 -0.04 0.93 0.02 1rrzA2 LEU 14 HD23 -0.64 0.00 -0.02 -0.04 0.89 0.19 1rrzA2 ALA 15 H -0.08 0.48 -0.34 -0.55 8.40 7.92 1rrzA2 ALA 15 HA -0.08 -0.05 0.38 -0.75 4.34 3.84 1rrzA2 ALA 15 HB3 0.03 0.04 0.19 -0.04 1.41 1.63 1rrzA2 ARG 16 H 0.01 0.36 -0.21 -0.55 8.46 8.06 1rrzA2 ARG 16 HA 0.04 0.03 0.43 -0.75 4.34 4.10 1rrzA2 ARG 16 HB2 0.03 -0.02 0.06 -0.04 1.90 1.94 1rrzA2 ARG 16 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 1rrzA2 ARG 16 HG2 0.00 -0.01 0.08 -0.04 1.67 1.70 1rrzA2 ARG 16 HG3 0.05 -0.05 -0.06 -0.04 1.67 1.56 1rrzA2 ARG 16 HD2 0.06 0.06 0.10 -0.04 3.22 3.40 1rrzA2 ARG 16 HD3 0.11 0.01 0.18 -0.04 3.22 3.49 1rrzA2 SER 17 H -0.07 0.24 -0.34 -0.55 8.46 7.74 1rrzA2 SER 17 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1rrzA2 SER 17 HB2 -0.07 0.07 0.11 -0.04 3.95 4.02 1rrzA2 SER 17 HB3 -0.30 0.01 0.14 -0.04 3.93 3.74 1rrzA2 PHE 18 H 0.07 1.09 0.01 -0.55 8.34 8.95 1rrzA2 PHE 18 HA 0.15 -0.02 0.31 -0.75 4.62 4.31 1rrzA2 PHE 18 HB2 0.05 0.22 0.19 -0.04 3.15 3.58 1rrzA2 PHE 18 HB3 0.57 -0.03 -0.04 -0.04 3.06 3.52 1rrzA2 PHE 18 HD2 0.11 0.02 -0.39 -0.04 7.28 6.98 1rrzA2 PHE 18 HE2 -0.08 -0.02 -0.30 -0.04 7.38 6.94 1rrzA2 PHE 18 HZ -0.10 0.33 -0.38 -0.04 7.32 7.12 1rrzA2 ALA 19 H 0.27 0.38 -0.15 -0.55 8.40 8.36 1rrzA2 ALA 19 HA -0.16 0.03 0.39 -0.75 4.34 3.84 1rrzA2 ALA 19 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1rrzA2 ARG 20 H 0.03 0.25 -0.41 -0.55 8.46 7.77 1rrzA2 ARG 20 HA -0.01 0.02 0.46 -0.75 4.34 4.05 1rrzA2 ARG 20 HB2 0.01 0.15 0.19 -0.04 1.90 2.22 1rrzA2 ARG 20 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 1rrzA2 ARG 20 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 1rrzA2 ARG 20 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1rrzA2 ARG 20 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 1rrzA2 ARG 20 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1rrzA2 MET 21 H 0.02 0.78 -0.11 -0.55 8.47 8.62 1rrzA2 MET 21 HA 0.10 -0.02 0.42 -0.75 4.52 4.26 1rrzA2 MET 21 HB2 0.24 0.15 0.12 -0.04 2.15 2.62 1rrzA2 MET 21 HB3 0.40 0.01 -0.00 -0.04 2.03 2.40 1rrzA2 MET 21 HG2 0.03 0.07 0.03 -0.04 2.63 2.71 1rrzA2 MET 21 HG3 -0.01 -0.11 -0.17 -0.04 2.56 2.23 1rrzA2 MET 21 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.97 1rrzA2 HIS 22 H -0.18 0.31 -0.52 -0.55 8.41 7.48 1rrzA2 HIS 22 HA -1.21 0.01 0.37 -0.75 4.63 3.05 1rrzA2 HIS 22 HB2 -0.87 0.04 0.16 -0.04 3.26 2.55 1rrzA2 HIS 22 HB3 -0.38 0.07 0.11 -0.04 3.20 2.96 1rrzA2 HIS 22 HD2 -1.33 -0.04 0.01 -0.04 6.97 5.56 1rrzA2 HIS 22 HE1 -0.09 -0.03 -0.00 -0.04 7.75 7.59 1rrzA2 ALA 23 H -0.01 0.26 -0.21 -0.55 8.40 7.90 1rrzA2 ALA 23 HA 0.02 0.08 0.52 -0.75 4.34 4.21 1rrzA2 ALA 23 HB3 0.01 -0.00 0.08 -0.04 1.41 1.47 1rrzA2 GLU 24 H 0.03 0.17 -0.16 -0.55 8.60 8.10 1rrzA2 GLU 24 HA -0.04 0.03 0.48 -0.75 4.29 4.01 1rrzA2 GLU 24 HB2 0.05 -0.01 0.16 -0.04 2.09 2.25 1rrzA2 GLU 24 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 1rrzA2 GLU 24 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1rrzA2 GLU 24 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 1rrzA2 GLY 25 H 0.16 0.38 -0.21 -0.55 8.43 8.21 1rrzA2 GLY 25 HA2 0.19 -0.04 0.28 -0.51 4.01 3.93 1rrzA2 GLY 25 HA3 0.04 0.17 0.55 -0.51 4.01 4.26 1rrzA2 ARG 26 H 0.21 0.15 0.04 -0.55 8.46 8.31 1rrzA2 ARG 26 HA -0.01 0.28 0.72 -0.75 4.34 4.58 1rrzA2 ARG 26 HB2 0.08 -0.07 -0.03 -0.04 1.90 1.83 1rrzA2 ARG 26 HB3 0.08 -0.06 -0.16 -0.04 1.80 1.61 1rrzA2 ARG 26 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 1rrzA2 ARG 26 HG3 0.01 0.14 -0.01 -0.04 1.67 1.76 1rrzA2 ARG 26 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 1rrzA2 ARG 26 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.07 1rrzA2 PRO 27 HA -0.26 0.06 0.42 -0.51 4.44 4.15 1rrzA2 PRO 27 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.15 1rrzA2 PRO 27 HB3 -0.19 0.07 0.04 -0.04 2.02 1.90 1rrzA2 PRO 27 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.05 1rrzA2 PRO 27 HG3 -0.06 0.10 0.08 -0.04 2.03 2.12 1rrzA2 PRO 27 HD2 -0.01 0.04 0.17 -0.04 3.68 3.83 1rrzA2 PRO 27 HD3 -0.06 0.31 0.19 -0.04 3.65 4.05 1rrzA2 VAL 28 H 0.09 0.22 0.19 -0.55 8.24 8.19 1rrzA2 VAL 28 HA -0.03 0.14 0.79 -0.75 4.13 4.28 1rrzA2 VAL 28 HB 0.56 -0.05 0.03 -0.04 2.12 2.62 1rrzA2 VAL 28 HG13 -0.83 -0.01 -0.12 -0.04 0.97 -0.03 1rrzA2 VAL 28 HG23 0.42 0.09 -0.22 -0.04 0.95 1.19 1rrzA2 ASP 29 H -0.02 0.20 0.04 -0.55 8.40 8.08 1rrzA2 ASP 29 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1rrzA2 ASP 29 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 1rrzA2 ASP 29 HB3 0.07 -0.03 0.22 -0.04 2.70 2.91 1rrzA2 ILE 30 H -0.17 0.47 0.34 -0.55 8.25 8.33 1rrzA2 ILE 30 HA -0.01 0.06 0.33 -0.75 4.18 3.81 1rrzA2 ILE 30 HB -0.46 0.02 0.13 -0.04 1.89 1.53 1rrzA2 ILE 30 HG12 0.18 0.18 0.05 -0.04 1.49 1.87 1rrzA2 ILE 30 HG13 -0.04 0.10 0.03 -0.04 1.21 1.26 1rrzA2 ILE 30 HG23 -1.38 -0.01 -0.10 -0.04 0.93 -0.59 1rrzA2 ILE 30 HD13 0.37 -0.02 -0.06 -0.04 0.88 1.14 1rrzA2 LEU 31 H -0.12 0.12 -0.20 -0.55 8.37 7.63 1rrzA2 LEU 31 HA -0.05 0.09 0.33 -0.75 4.35 3.96 1rrzA2 LEU 31 HB2 0.00 0.04 0.08 -0.04 1.64 1.72 1rrzA2 LEU 31 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 1rrzA2 LEU 31 HG 0.03 0.03 -0.02 -0.04 1.64 1.64 1rrzA2 LEU 31 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 1rrzA2 LEU 31 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1rrzA2 ALA 32 H 0.01 0.17 -0.42 -0.55 8.40 7.62 1rrzA2 ALA 32 HA 0.03 0.04 0.36 -0.75 4.34 4.01 1rrzA2 ALA 32 HB3 0.07 0.00 0.05 -0.04 1.41 1.50 1rrzA2 VAL 33 H -0.16 0.29 -0.39 -0.55 8.24 7.43 1rrzA2 VAL 33 HA -0.21 -0.01 0.52 -0.75 4.13 3.68 1rrzA2 VAL 33 HB -0.53 0.17 0.17 -0.04 2.12 1.88 1rrzA2 VAL 33 HG13 -0.56 -0.03 -0.06 -0.04 0.97 0.28 1rrzA2 VAL 33 HG23 -1.59 -0.01 -0.05 -0.04 0.95 -0.74 1rrzA2 THR 34 H -0.27 0.39 -0.15 -0.55 8.28 7.70 1rrzA2 THR 34 HA -1.28 0.13 0.54 -0.75 4.39 3.03 1rrzA2 THR 34 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1rrzA2 THR 34 HG23 -0.18 -0.07 -0.18 -0.04 1.22 0.75 1rrzA2 GLY 35 H -0.09 0.34 -0.22 -0.55 8.43 7.92 1rrzA2 GLY 35 HA2 -0.04 0.08 0.43 -0.51 4.01 3.97 1rrzA2 GLY 35 HA3 -0.02 -0.03 0.19 -0.51 4.01 3.64 1rrzA2 ASN 36 H 0.00 0.18 -0.19 -0.55 8.53 7.98 1rrzA2 ASN 36 HA -0.08 0.07 0.50 -0.75 4.76 4.49 1rrzA2 ASN 36 HB2 0.13 0.12 0.13 -0.04 2.88 3.23 1rrzA2 ASN 36 HB3 -0.40 -0.02 -0.02 -0.04 2.79 2.31 1rrzA2 ASN 36 HD21 -0.39 -0.01 -0.06 -0.04 7.03 6.53 1rrzA2 ASN 36 HD22 -0.13 -0.04 -0.03 -0.04 7.74 7.49 1rrzA2 MET 37 H -0.02 0.37 -0.02 -0.55 8.47 8.25 1rrzA2 MET 37 HA -0.15 0.01 0.73 -0.75 4.52 4.36 1rrzA2 MET 37 HB2 -0.19 -0.03 0.05 -0.04 2.15 1.94 1rrzA2 MET 37 HB3 -0.00 0.26 0.14 -0.04 2.03 2.39 1rrzA2 MET 37 HG2 -0.00 0.02 -0.16 -0.04 2.63 2.45 1rrzA2 MET 37 HG3 0.01 -0.30 -0.04 -0.04 2.56 2.18 1rrzA2 MET 37 HE3 -0.11 -0.04 0.07 -0.04 2.10 1.98 1rrzA2 ASP 38 H -0.00 -0.07 0.15 -0.55 8.40 7.93 1rrzA2 ASP 38 HA 0.17 0.26 0.72 -0.75 4.63 5.03 1rrzA2 ASP 38 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 1rrzA2 ASP 38 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 1rrzA2 GLU 39 H 0.03 0.16 0.19 -0.55 8.60 8.43 1rrzA2 GLU 39 HA 0.05 0.14 0.44 -0.75 4.29 4.16 1rrzA2 GLU 39 HB2 0.01 -0.10 0.25 -0.04 2.09 2.21 1rrzA2 GLU 39 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 1rrzA2 GLU 39 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 1rrzA2 GLU 39 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 1rrzA2 GLU 40 H 0.03 0.08 0.01 -0.55 8.60 8.18 1rrzA2 GLU 40 HA 0.06 0.14 0.51 -0.75 4.29 4.25 1rrzA2 GLU 40 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 1rrzA2 GLU 40 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1rrzA2 GLU 40 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 1rrzA2 GLU 40 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1rrzA2 HIS 41 H 0.16 -0.07 -0.68 -0.55 8.41 7.27 1rrzA2 HIS 41 HA 0.13 0.03 0.27 -0.75 4.63 4.30 1rrzA2 HIS 41 HB2 -0.01 -0.11 -0.49 -0.04 3.26 2.62 1rrzA2 HIS 41 HB3 0.07 0.08 -0.21 -0.04 3.20 3.10 1rrzA2 HIS 41 HD2 0.18 0.04 -0.08 -0.04 6.97 7.06 1rrzA2 HIS 41 HE1 -0.47 -0.03 -0.15 -0.04 7.75 7.06 1rrzA2 ARG 42 H 0.14 0.38 -0.50 -0.55 8.46 7.92 1rrzA2 ARG 42 HA 0.10 0.06 0.35 -0.75 4.34 4.09 1rrzA2 ARG 42 HB2 0.09 0.24 0.19 -0.04 1.90 2.39 1rrzA2 ARG 42 HB3 0.08 -0.02 0.03 -0.04 1.80 1.84 1rrzA2 ARG 42 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 1rrzA2 ARG 42 HG3 0.13 0.04 0.05 -0.04 1.67 1.85 1rrzA2 ARG 42 HD2 0.06 -0.02 0.06 -0.04 3.22 3.28 1rrzA2 ARG 42 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 1rrzA2 THR 43 H 0.09 0.21 -0.08 -0.55 8.28 7.96 1rrzA2 THR 43 HA 0.07 0.06 0.44 -0.75 4.39 4.21 1rrzA2 THR 43 HB 0.06 0.01 0.11 -0.04 4.32 4.46 1rrzA2 THR 43 HG23 0.11 0.01 0.03 -0.04 1.22 1.33 1rrzA2 TRP 44 H 0.23 0.26 -0.40 -0.55 7.97 7.51 1rrzA2 TRP 44 HA -0.04 0.05 0.40 -0.75 4.62 4.27 1rrzA2 TRP 44 HB2 -0.03 0.01 0.04 -0.04 3.23 3.21 1rrzA2 TRP 44 HB3 -0.09 -0.01 0.16 -0.04 3.23 3.25 1rrzA2 TRP 44 HD1 -0.32 0.05 -0.14 -0.04 7.22 6.76 1rrzA2 TRP 44 HE1 -0.47 -0.02 -0.12 -0.04 10.20 9.55 1rrzA2 TRP 44 HE3 -0.08 -0.00 -0.02 -0.04 7.59 7.44 1rrzA2 TRP 44 HZ2 -0.55 -0.02 -0.09 -0.04 7.44 6.74 1rrzA2 TRP 44 HZ3 -0.11 0.01 -0.02 -0.04 7.13 6.96 1rrzA2 TRP 44 HH2 -0.10 -0.04 -0.08 -0.04 7.19 6.93 1rrzA2 PHE 45 H 0.04 0.81 -0.02 -0.55 8.34 8.62 1rrzA2 PHE 45 HA -0.36 -0.02 0.34 -0.75 4.62 3.83 1rrzA2 PHE 45 HB2 -0.93 0.11 0.10 -0.04 3.15 2.39 1rrzA2 PHE 45 HB3 -0.28 0.07 -0.01 -0.04 3.06 2.80 1rrzA2 PHE 45 HD2 -0.20 -0.05 -0.04 -0.04 7.28 6.95 1rrzA2 PHE 45 HE2 -0.22 0.06 -0.12 -0.04 7.38 7.06 1rrzA2 PHE 45 HZ -0.33 -0.01 -0.04 -0.04 7.32 6.90 1rrzA2 CYS 46 H 0.09 0.31 -0.62 -0.55 8.50 7.74 1rrzA2 CYS 46 HA 0.19 0.02 0.41 -0.75 4.58 4.45 1rrzA2 CYS 46 HB2 0.07 0.13 0.23 -0.04 2.97 3.36 1rrzA2 CYS 46 HB3 0.04 0.00 0.13 -0.04 2.97 3.10 1rrzA2 ALA 47 H -0.01 0.41 -0.03 -0.55 8.40 8.22 1rrzA2 ALA 47 HA 0.08 0.05 0.49 -0.75 4.34 4.20 1rrzA2 ALA 47 HB3 -0.10 0.03 0.12 -0.04 1.41 1.41 1rrzA2 ARG 48 H -0.03 0.32 -0.40 -0.55 8.46 7.80 1rrzA2 ARG 48 HA 0.65 0.09 0.62 -0.75 4.34 4.95 1rrzA2 ARG 48 HB2 -0.09 -0.02 0.04 -0.04 1.90 1.79 1rrzA2 ARG 48 HB3 0.36 -0.06 0.04 -0.04 1.80 2.10 1rrzA2 ARG 48 HG2 -0.85 0.06 -0.01 -0.04 1.67 0.83 1rrzA2 ARG 48 HG3 -2.56 -0.10 -0.14 -0.04 1.67 -1.17 1rrzA2 ARG 48 HD2 -0.90 -0.02 -0.07 -0.04 3.22 2.18 1rrzA2 ARG 48 HD3 -0.59 0.03 -0.07 -0.04 3.22 2.54 1rrzA2 TYR 49 H 0.31 0.54 -0.23 -0.55 8.29 8.36 1rrzA2 TYR 49 HA 0.13 -0.01 0.46 -0.75 4.56 4.38 1rrzA2 TYR 49 HB2 -0.09 0.34 0.36 -0.04 3.06 3.63 1rrzA2 TYR 49 HB3 -0.12 -0.05 0.04 -0.04 2.98 2.81 1rrzA2 TYR 49 HD2 -0.34 -0.01 -0.14 -0.04 7.15 6.62 1rrzA2 TYR 49 HE2 -0.41 -0.02 -0.05 -0.04 6.85 6.34 1rrzA2 ALA 50 H 0.24 0.35 -0.04 -0.55 8.40 8.40 1rrzA2 ALA 50 HA 0.09 0.04 0.40 -0.75 4.34 4.12 1rrzA2 ALA 50 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 1rrzA2 TRP 51 H 0.37 0.27 -0.29 -0.55 7.97 7.78 1rrzA2 TRP 51 HA -0.08 0.06 0.40 -0.75 4.62 4.24 1rrzA2 TRP 51 HB2 -0.20 0.04 0.17 -0.04 3.23 3.19 1rrzA2 TRP 51 HB3 0.07 0.02 0.27 -0.04 3.23 3.55 1rrzA2 TRP 51 HD1 -0.35 0.07 0.07 -0.04 7.22 6.96 1rrzA2 TRP 51 HE1 -0.08 0.13 -0.09 -0.04 10.20 10.13 1rrzA2 TRP 51 HE3 0.07 -0.09 0.23 -0.04 7.59 7.76 1rrzA2 TRP 51 HZ2 0.09 0.04 -0.14 -0.04 7.44 7.39 1rrzA2 TRP 51 HZ3 0.14 -0.09 -0.00 -0.04 7.13 7.14 1rrzA2 TRP 51 HH2 0.39 -0.11 -0.02 -0.04 7.19 7.41 1rrzA2 TYR 52 H 0.05 0.54 -0.19 -0.55 8.29 8.15 1rrzA2 TYR 52 HA -1.15 0.03 0.40 -0.75 4.56 3.08 1rrzA2 TYR 52 HB2 -0.71 0.00 0.20 -0.04 3.06 2.52 1rrzA2 TYR 52 HB3 -0.08 0.13 0.19 -0.04 2.98 3.18 1rrzA2 TYR 52 HD2 -0.32 0.02 -0.02 -0.04 7.15 6.79 1rrzA2 TYR 52 HE2 -0.06 -0.03 -0.06 -0.04 6.85 6.65 1rrzA2 CYS 53 H 0.04 0.40 -0.43 -0.55 8.50 7.97 1rrzA2 CYS 53 HA -0.03 -0.02 0.45 -0.75 4.58 4.22 1rrzA2 CYS 53 HB2 0.10 0.11 0.15 -0.04 2.97 3.29 1rrzA2 CYS 53 HB3 0.03 0.12 0.27 -0.04 2.97 3.35 1rrzA2 GLN 54 H -0.07 0.71 0.05 -0.55 8.47 8.61 1rrzA2 GLN 54 HA -0.06 0.00 0.53 -0.75 4.36 4.07 1rrzA2 GLN 54 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 1rrzA2 GLN 54 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 1rrzA2 GLN 54 HG2 0.03 -0.06 0.04 -0.04 2.40 2.38 1rrzA2 GLN 54 HG3 -0.08 0.16 0.24 -0.04 2.39 2.67 1rrzA2 GLN 54 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1rrzA2 GLN 54 HE22 0.06 -0.07 0.01 -0.04 7.69 7.64 1rrzA2 GLN 55 H -0.29 0.58 -0.12 -0.55 8.47 8.10 1rrzA2 GLN 55 HA -0.12 0.15 0.50 -0.75 4.36 4.14 1rrzA2 GLN 55 HB2 -0.18 0.09 -0.31 -0.04 2.15 1.71 1rrzA2 GLN 55 HB3 -0.22 0.01 0.04 -0.04 2.02 1.81 1rrzA2 GLN 55 HG2 -1.21 -0.09 -0.19 -0.04 2.40 0.87 1rrzA2 GLN 55 HG3 -0.72 -0.00 0.22 -0.04 2.39 1.85 1rrzA2 GLN 55 HE21 -1.80 0.10 0.16 -0.04 6.97 5.40 1rrzA2 GLN 55 HE22 -0.88 -0.15 -0.04 -0.04 7.69 6.57 1rrzA2 MET 56 H -0.44 0.44 -0.26 -0.55 8.47 7.65 1rrzA2 MET 56 HA -0.32 0.02 0.39 -0.75 4.52 3.86 1rrzA2 MET 56 HB2 -0.55 0.41 0.27 -0.04 2.15 2.24 1rrzA2 MET 56 HB3 -0.25 -0.06 -0.02 -0.04 2.03 1.67 1rrzA2 MET 56 HG2 -0.50 -0.04 0.05 -0.04 2.63 2.10 1rrzA2 MET 56 HG3 -1.55 -0.01 0.05 -0.04 2.56 1.01 1rrzA2 MET 56 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 1rrzA2 MET 57 H -0.16 0.34 -0.29 -0.55 8.47 7.81 1rrzA2 MET 57 HA -0.07 -0.03 0.43 -0.75 4.52 4.10 1rrzA2 MET 57 HB2 -0.07 0.21 0.16 -0.04 2.15 2.41 1rrzA2 MET 57 HB3 -0.05 -0.07 0.07 -0.04 2.03 1.94 1rrzA2 MET 57 HG2 -0.07 -0.09 0.09 -0.04 2.63 2.51 1rrzA2 MET 57 HG3 -0.07 0.23 0.17 -0.04 2.56 2.86 1rrzA2 MET 57 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.03 1rrzA2 GLN 58 H -0.09 0.33 -0.30 -0.55 8.47 7.87 1rrzA2 GLN 58 HA -0.03 0.01 0.61 -0.75 4.36 4.19 1rrzA2 GLN 58 HB2 -0.05 0.03 0.22 -0.04 2.15 2.31 1rrzA2 GLN 58 HB3 -0.03 0.31 0.13 -0.04 2.02 2.39 1rrzA2 GLN 58 HG2 -0.01 0.05 0.18 -0.04 2.40 2.58 1rrzA2 GLN 58 HG3 -0.02 -0.21 0.03 -0.04 2.39 2.15 1rrzA2 GLN 58 HE21 -0.03 0.21 0.10 -0.04 6.97 7.20 1rrzA2 GLN 58 HE22 -0.01 -0.12 -0.02 -0.04 7.69 7.51 1rrzA2 ALA 59 H -0.10 0.17 -0.56 -0.55 8.40 7.37 1rrzA2 ALA 59 HA -0.05 0.08 0.56 -0.75 4.34 4.18 1rrzA2 ALA 59 HB3 -0.11 -0.01 0.14 -0.04 1.41 1.39 1rrzA2 ARG 60 H -0.06 0.17 -0.34 -0.55 8.46 7.68 1rrzA2 ARG 60 HA -0.03 0.13 0.83 -0.75 4.34 4.52 1rrzA2 ARG 60 HB2 -0.04 -0.02 -0.05 -0.04 1.90 1.75 1rrzA2 ARG 60 HB3 -0.04 0.04 0.14 -0.04 1.80 1.89 1rrzA2 ARG 60 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 1rrzA2 ARG 60 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1rrzA2 ARG 60 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1rrzA2 ARG 60 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1rrzA2 GLU 61 H -0.04 0.39 0.13 -0.55 8.60 8.54 1rrzA2 GLU 61 HA -0.02 0.01 0.53 -0.75 4.29 4.06 1rrzA2 GLU 61 HB2 -0.03 0.32 0.33 -0.04 2.09 2.67 1rrzA2 GLU 61 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 1rrzA2 GLU 61 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 1rrzA2 GLU 61 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1rrzA2 LEU 62 H -0.02 0.26 0.15 -0.55 8.37 8.21 1rrzA2 LEU 62 HA -0.01 0.12 0.58 -0.75 4.35 4.28 1rrzA2 LEU 62 HB2 -0.01 -0.06 -0.27 -0.04 1.64 1.27 1rrzA2 LEU 62 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.54 1rrzA2 LEU 62 HG -0.00 0.06 0.17 -0.04 1.64 1.82 1rrzA2 LEU 62 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1rrzA2 LEU 62 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.85 1rrzA2 GLU 63 H 0.00 0.04 0.11 -0.55 8.60 8.20 1rrzA2 GLU 63 HA 0.02 -0.17 0.36 -0.75 4.29 3.75 1rrzA2 GLU 63 HB2 0.00 0.29 0.03 -0.04 2.09 2.37 1rrzA2 GLU 63 HB3 0.03 0.08 0.07 -0.04 1.99 2.13 1rrzA2 GLU 63 HG2 0.01 -0.10 0.02 -0.04 2.34 2.23 1rrzA2 GLU 63 HG3 0.00 -0.01 -0.23 -0.04 2.34 2.06 1rrzA2 LEU 64 H 0.00 -0.06 0.02 -0.55 8.37 7.79 1rrzA2 LEU 64 HA -0.02 0.32 0.32 -0.75 4.35 4.22 1rrzA2 LEU 64 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1rrzA2 LEU 64 HB3 -0.00 -0.21 0.14 -0.04 1.64 1.53 1rrzA2 LEU 64 HG -0.02 0.14 0.01 -0.04 1.64 1.73 1rrzA2 LEU 64 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1rrzA2 LEU 64 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1rrzA2 GLU 65 H 0.00 -0.19 -0.04 -0.55 8.60 7.83 1rrzA2 GLU 65 HA -0.05 0.47 0.83 -0.75 4.29 4.79 1rrzA2 GLU 65 HB2 -0.03 -0.10 0.03 -0.04 2.09 1.95 1rrzA2 GLU 65 HB3 -0.07 -0.10 0.03 -0.04 1.99 1.81 1rrzA2 GLU 65 HG2 -0.07 0.23 0.09 -0.04 2.34 2.55 1rrzA2 GLU 65 HG3 -0.06 -0.11 -0.00 -0.04 2.34 2.13 1rrzA2 HIS 66 H 0.07 -0.16 -0.06 -0.55 8.41 7.72 1rrzA2 HIS 66 HA 0.00 0.33 0.67 -0.75 4.63 4.89 1rrzA2 HIS 66 HB2 0.00 -0.08 -0.02 -0.04 3.26 3.13 1rrzA2 HIS 66 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1rrzA2 HIS 66 HD2 0.01 0.08 0.08 -0.04 6.97 7.10 1rrzA2 HIS 66 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65