============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 17 0.900 2.927 -2.113 -7.918 -99.200 -91.000 PHE 24 1.000 0.251 -4.204 4.837 -99.200 -91.000 HIS 43 0.900 -3.873 6.470 -2.984 -99.200 -91.000 TRP 44 1.040 -0.049 -0.253 -5.624 -99.200 -91.000 TRP6 44 1.020 0.465 -2.539 -5.766 -99.200 -91.000 PHE 46 1.000 5.320 -1.999 3.949 -99.200 -91.000 PHE 53 1.000 -3.058 -5.095 8.866 -99.200 -91.000 PHE 54 1.000 0.560 -3.068 12.213 -99.200 -91.000 HIS 63 0.900 -14.344 5.368 27.962 -99.200 -91.000 HIS 64 0.900 -18.612 10.110 23.309 -99.200 -91.000 HIS 65 0.900 -15.956 9.772 31.508 -99.200 -91.000 HIS 66 0.900 -20.112 16.522 26.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzlA12 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 2dzlA12 GLY 1 HA3 0.00 -0.12 0.23 -0.51 4.01 3.61 2dzlA12 SER 2 H 0.00 0.01 0.06 -0.55 8.46 7.99 2dzlA12 SER 2 HA 0.00 -0.03 0.38 -0.75 4.49 4.09 2dzlA12 SER 2 HB2 0.00 -0.00 -0.28 -0.04 3.95 3.63 2dzlA12 SER 2 HB3 0.00 0.12 0.09 -0.04 3.93 4.10 2dzlA12 SER 3 H 0.00 0.27 0.22 -0.55 8.46 8.41 2dzlA12 SER 3 HA 0.00 0.16 0.57 -0.75 4.49 4.47 2dzlA12 SER 3 HB2 0.01 -0.03 -0.19 -0.04 3.95 3.69 2dzlA12 SER 3 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 2dzlA12 GLY 4 H 0.00 0.04 0.08 -0.55 8.43 8.01 2dzlA12 GLY 4 HA2 0.00 0.23 0.85 -0.51 4.01 4.58 2dzlA12 GLY 4 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 2dzlA12 SER 5 H 0.00 0.05 0.14 -0.55 8.46 8.11 2dzlA12 SER 5 HA 0.00 -0.02 0.42 -0.75 4.49 4.13 2dzlA12 SER 5 HB2 0.01 0.01 -0.39 -0.04 3.95 3.54 2dzlA12 SER 5 HB3 0.01 0.07 0.22 -0.04 3.93 4.19 2dzlA12 SER 6 H 0.00 0.09 0.13 -0.55 8.46 8.13 2dzlA12 SER 6 HA 0.00 0.28 0.95 -0.75 4.49 4.98 2dzlA12 SER 6 HB2 0.00 -0.05 0.01 -0.04 3.95 3.87 2dzlA12 SER 6 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 2dzlA12 GLY 7 H 0.00 0.14 0.03 -0.55 8.43 8.06 2dzlA12 GLY 7 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2dzlA12 GLY 7 HA3 -0.00 0.13 0.69 -0.51 4.01 4.32 2dzlA12 MET 8 H 0.00 0.14 0.10 -0.55 8.47 8.16 2dzlA12 MET 8 HA 0.01 0.08 0.34 -0.75 4.52 4.19 2dzlA12 MET 8 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 2dzlA12 MET 8 HB3 0.01 0.03 0.03 -0.04 2.03 2.06 2dzlA12 MET 8 HG2 0.01 0.03 -0.01 -0.04 2.63 2.62 2dzlA12 MET 8 HG3 0.01 0.03 0.04 -0.04 2.56 2.60 2dzlA12 MET 8 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2dzlA12 SER 9 H 0.00 0.05 -0.32 -0.55 8.46 7.65 2dzlA12 SER 9 HA -0.00 0.09 0.46 -0.75 4.49 4.28 2dzlA12 SER 9 HB2 0.01 -0.04 -0.30 -0.04 3.95 3.58 2dzlA12 SER 9 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2dzlA12 VAL 10 H -0.01 0.11 0.05 -0.55 8.24 7.85 2dzlA12 VAL 10 HA -0.01 0.25 0.91 -0.75 4.13 4.53 2dzlA12 VAL 10 HB -0.01 0.03 0.03 -0.04 2.12 2.13 2dzlA12 VAL 10 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 2dzlA12 VAL 10 HG23 -0.01 -0.05 0.10 -0.04 0.95 0.95 2dzlA12 ASN 11 H -0.02 -0.03 0.12 -0.55 8.53 8.05 2dzlA12 ASN 11 HA -0.04 0.15 0.49 -0.75 4.76 4.61 2dzlA12 ASN 11 HB2 -0.03 0.09 0.14 -0.04 2.88 3.05 2dzlA12 ASN 11 HB3 -0.05 -0.12 0.00 -0.04 2.79 2.58 2dzlA12 ASN 11 HD21 -0.03 0.05 0.05 -0.04 7.03 7.05 2dzlA12 ASN 11 HD22 -0.05 0.07 0.05 -0.04 7.74 7.78 2dzlA12 MET 12 H -0.06 0.15 0.18 -0.55 8.47 8.19 2dzlA12 MET 12 HA -0.06 0.19 0.47 -0.75 4.52 4.37 2dzlA12 MET 12 HB2 -0.06 0.03 0.20 -0.04 2.15 2.27 2dzlA12 MET 12 HB3 -0.09 0.01 0.07 -0.04 2.03 1.98 2dzlA12 MET 12 HG2 -0.05 0.02 0.00 -0.04 2.63 2.56 2dzlA12 MET 12 HG3 -0.05 0.02 0.06 -0.04 2.56 2.55 2dzlA12 MET 12 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2dzlA12 ASP 13 H -0.15 0.11 0.06 -0.55 8.40 7.88 2dzlA12 ASP 13 HA -0.38 0.10 0.31 -0.75 4.63 3.91 2dzlA12 ASP 13 HB2 -0.25 -0.07 0.06 -0.04 2.71 2.40 2dzlA12 ASP 13 HB3 -0.55 0.10 0.02 -0.04 2.70 2.22 2dzlA12 GLU 14 H -0.16 0.01 -0.34 -0.55 8.60 7.56 2dzlA12 GLU 14 HA -0.04 0.04 0.28 -0.75 4.29 3.82 2dzlA12 GLU 14 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.97 2dzlA12 GLU 14 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.98 2dzlA12 GLU 14 HG2 0.02 0.10 -0.03 -0.04 2.34 2.39 2dzlA12 GLU 14 HG3 0.05 -0.04 0.03 -0.04 2.34 2.35 2dzlA12 LEU 15 H -0.07 0.33 -0.30 -0.55 8.37 7.77 2dzlA12 LEU 15 HA -0.00 -0.02 0.34 -0.75 4.35 3.91 2dzlA12 LEU 15 HB2 -0.04 0.18 0.18 -0.04 1.64 1.91 2dzlA12 LEU 15 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.62 2dzlA12 LEU 15 HG 0.00 -0.06 0.02 -0.04 1.64 1.56 2dzlA12 LEU 15 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2dzlA12 LEU 15 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2dzlA12 ARG 16 H -0.11 0.50 -0.03 -0.55 8.46 8.26 2dzlA12 ARG 16 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 2dzlA12 ARG 16 HB2 -0.15 0.02 0.10 -0.04 1.90 1.82 2dzlA12 ARG 16 HB3 -0.22 0.04 0.06 -0.04 1.80 1.64 2dzlA12 ARG 16 HG2 0.02 -0.05 0.07 -0.04 1.67 1.67 2dzlA12 ARG 16 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 2dzlA12 ARG 16 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.14 2dzlA12 ARG 16 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.22 2dzlA12 HIS 17 H -0.30 0.76 -0.10 -0.55 8.41 8.22 2dzlA12 HIS 17 HA 0.10 -0.05 0.34 -0.75 4.63 4.27 2dzlA12 HIS 17 HB2 -0.15 0.19 0.21 -0.04 3.26 3.47 2dzlA12 HIS 17 HB3 0.10 -0.07 0.01 -0.04 3.20 3.19 2dzlA12 HIS 17 HD2 -0.43 -0.06 -0.14 -0.04 6.97 6.30 2dzlA12 HIS 17 HE1 -1.18 0.04 -0.04 -0.04 7.75 6.53 2dzlA12 GLN 18 H 0.15 0.65 0.05 -0.55 8.47 8.77 2dzlA12 GLN 18 HA 0.15 -0.08 0.36 -0.75 4.36 4.04 2dzlA12 GLN 18 HB2 0.08 0.12 0.16 -0.04 2.15 2.46 2dzlA12 GLN 18 HB3 0.07 -0.00 0.08 -0.04 2.02 2.12 2dzlA12 GLN 18 HG2 0.08 -0.07 0.06 -0.04 2.40 2.43 2dzlA12 GLN 18 HG3 0.06 0.02 0.02 -0.04 2.39 2.44 2dzlA12 GLN 18 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 2dzlA12 GLN 18 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.65 2dzlA12 VAL 19 H 0.08 0.68 -0.02 -0.55 8.24 8.44 2dzlA12 VAL 19 HA 0.08 -0.06 0.35 -0.75 4.13 3.76 2dzlA12 VAL 19 HB 0.09 0.15 0.20 -0.04 2.12 2.51 2dzlA12 VAL 19 HG13 0.09 -0.03 -0.10 -0.04 0.97 0.89 2dzlA12 VAL 19 HG23 0.04 0.04 -0.03 -0.04 0.95 0.96 2dzlA12 MET 20 H 0.18 0.83 0.01 -0.55 8.47 8.94 2dzlA12 MET 20 HA 0.31 -0.08 0.38 -0.75 4.52 4.37 2dzlA12 MET 20 HB2 0.32 0.26 0.21 -0.04 2.15 2.90 2dzlA12 MET 20 HB3 0.24 -0.08 -0.01 -0.04 2.03 2.14 2dzlA12 MET 20 HG2 0.50 -0.10 0.05 -0.04 2.63 3.04 2dzlA12 MET 20 HG3 0.34 -0.04 0.08 -0.04 2.56 2.89 2dzlA12 MET 20 HE3 0.48 -0.02 0.07 -0.04 2.10 2.59 2dzlA12 ILE 21 H 0.17 0.72 -0.03 -0.55 8.25 8.57 2dzlA12 ILE 21 HA -0.09 -0.11 0.31 -0.75 4.18 3.53 2dzlA12 ILE 21 HB 0.07 0.21 0.22 -0.04 1.89 2.36 2dzlA12 ILE 21 HG12 -0.13 -0.10 -0.15 -0.04 1.49 1.07 2dzlA12 ILE 21 HG13 0.23 0.28 -0.02 -0.04 1.21 1.65 2dzlA12 ILE 21 HG23 -0.05 -0.06 -0.09 -0.04 0.93 0.68 2dzlA12 ILE 21 HD13 0.13 -0.04 -0.06 -0.04 0.88 0.86 2dzlA12 ASN 22 H 0.08 0.62 -0.01 -0.55 8.53 8.67 2dzlA12 ASN 22 HA 0.05 -0.06 0.34 -0.75 4.76 4.33 2dzlA12 ASN 22 HB2 0.07 0.03 0.11 -0.04 2.88 3.05 2dzlA12 ASN 22 HB3 0.08 0.05 0.09 -0.04 2.79 2.97 2dzlA12 ASN 22 HD21 0.05 0.00 -0.01 -0.04 7.03 7.02 2dzlA12 ASN 22 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 2dzlA12 GLN 23 H 0.15 0.79 -0.01 -0.55 8.47 8.85 2dzlA12 GLN 23 HA 0.16 -0.01 0.37 -0.75 4.36 4.11 2dzlA12 GLN 23 HB2 0.38 0.12 0.26 -0.04 2.15 2.86 2dzlA12 GLN 23 HB3 0.51 -0.07 0.03 -0.04 2.02 2.46 2dzlA12 GLN 23 HG2 0.13 -0.03 0.03 -0.04 2.40 2.49 2dzlA12 GLN 23 HG3 0.16 0.06 -0.06 -0.04 2.39 2.51 2dzlA12 GLN 23 HE21 0.19 -0.00 -0.10 -0.04 6.97 7.01 2dzlA12 GLN 23 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.67 2dzlA12 PHE 24 H 0.15 0.72 0.12 -0.55 8.34 8.78 2dzlA12 PHE 24 HA -0.05 -0.03 0.36 -0.75 4.62 4.15 2dzlA12 PHE 24 HB2 -0.91 -0.03 0.08 -0.04 3.15 2.24 2dzlA12 PHE 24 HB3 -0.31 0.13 0.14 -0.04 3.06 2.97 2dzlA12 PHE 24 HD2 -0.62 0.01 -0.31 -0.04 7.28 6.32 2dzlA12 PHE 24 HE2 -0.62 -0.04 -0.25 -0.04 7.38 6.43 2dzlA12 PHE 24 HZ -0.39 0.07 -0.16 -0.04 7.32 6.80 2dzlA12 VAL 25 H 0.14 0.79 -0.17 -0.55 8.24 8.44 2dzlA12 VAL 25 HA 0.10 -0.21 0.40 -0.75 4.13 3.67 2dzlA12 VAL 25 HB 0.05 0.18 0.15 -0.04 2.12 2.45 2dzlA12 VAL 25 HG13 0.01 -0.05 -0.12 -0.04 0.97 0.76 2dzlA12 VAL 25 HG23 -0.02 -0.05 -0.02 -0.04 0.95 0.81 2dzlA12 LEU 26 H 0.09 0.68 -0.06 -0.55 8.37 8.53 2dzlA12 LEU 26 HA 0.05 -0.00 0.46 -0.75 4.35 4.11 2dzlA12 LEU 26 HB2 0.09 0.10 0.23 -0.04 1.64 2.02 2dzlA12 LEU 26 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.57 2dzlA12 LEU 26 HG 0.05 -0.00 -0.01 -0.04 1.64 1.63 2dzlA12 LEU 26 HD13 0.05 -0.04 -0.07 -0.04 0.93 0.83 2dzlA12 LEU 26 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 2dzlA12 ALA 27 H 0.11 0.80 0.07 -0.55 8.40 8.83 2dzlA12 ALA 27 HA 0.08 -0.03 0.35 -0.75 4.34 3.99 2dzlA12 ALA 27 HB3 0.13 -0.04 0.01 -0.04 1.41 1.47 2dzlA12 ALA 28 H -0.05 0.64 -0.11 -0.55 8.40 8.33 2dzlA12 ALA 28 HA 0.18 0.11 0.67 -0.75 4.34 4.54 2dzlA12 ALA 28 HB3 -0.07 -0.03 0.05 -0.04 1.41 1.32 2dzlA12 GLY 29 H -0.00 -0.16 0.22 -0.55 8.43 7.94 2dzlA12 GLY 29 HA2 0.03 0.17 0.39 -0.51 4.01 4.09 2dzlA12 GLY 29 HA3 0.04 0.14 0.93 -0.51 4.01 4.61 2dzlA12 CYS 30 H -0.01 -0.02 0.20 -0.55 8.50 8.12 2dzlA12 CYS 30 HA 0.03 0.26 0.88 -0.75 4.58 4.99 2dzlA12 CYS 30 HB2 -0.10 -0.01 0.07 -0.04 2.97 2.88 2dzlA12 CYS 30 HB3 -0.03 -0.11 0.16 -0.04 2.97 2.95 2dzlA12 ALA 31 H -0.01 0.12 0.14 -0.55 8.40 8.10 2dzlA12 ALA 31 HA -0.02 0.13 0.47 -0.75 4.34 4.17 2dzlA12 ALA 31 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 2dzlA12 ALA 32 H -0.02 0.19 0.19 -0.55 8.40 8.20 2dzlA12 ALA 32 HA -0.04 0.16 0.34 -0.75 4.34 4.05 2dzlA12 ALA 32 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2dzlA12 ASP 33 H -0.05 0.12 -0.04 -0.55 8.40 7.89 2dzlA12 ASP 33 HA -0.07 0.06 0.29 -0.75 4.63 4.16 2dzlA12 ASP 33 HB2 -0.05 -0.06 0.05 -0.04 2.71 2.61 2dzlA12 ASP 33 HB3 -0.07 0.05 -0.09 -0.04 2.70 2.56 2dzlA12 GLN 34 H -0.09 0.01 -0.51 -0.55 8.47 7.33 2dzlA12 GLN 34 HA -0.15 -0.01 0.28 -0.75 4.36 3.73 2dzlA12 GLN 34 HB2 -0.10 -0.01 0.11 -0.04 2.15 2.11 2dzlA12 GLN 34 HB3 -0.19 0.06 -0.01 -0.04 2.02 1.83 2dzlA12 GLN 34 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 2dzlA12 GLN 34 HG3 -0.10 -0.01 0.02 -0.04 2.39 2.26 2dzlA12 GLN 34 HE21 -0.02 0.01 0.05 -0.04 6.97 6.97 2dzlA12 GLN 34 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2dzlA12 ALA 35 H -0.25 0.46 -0.15 -0.55 8.40 7.91 2dzlA12 ALA 35 HA -0.88 -0.06 0.29 -0.75 4.34 2.94 2dzlA12 ALA 35 HB3 -0.30 0.04 0.12 -0.04 1.41 1.22 2dzlA12 LYS 36 H -0.25 0.31 -0.18 -0.55 8.42 7.75 2dzlA12 LYS 36 HA -0.48 -0.06 0.33 -0.75 4.32 3.36 2dzlA12 LYS 36 HB2 -0.13 -0.05 0.12 -0.04 1.87 1.78 2dzlA12 LYS 36 HB3 -0.18 0.07 0.16 -0.04 1.79 1.80 2dzlA12 LYS 36 HG2 -0.19 -0.00 -0.12 -0.04 1.46 1.10 2dzlA12 LYS 36 HG3 -0.09 -0.04 0.02 -0.04 1.46 1.31 2dzlA12 LYS 36 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 2dzlA12 LYS 36 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2dzlA12 LYS 36 HE2 0.20 -0.02 -0.03 -0.04 2.99 3.10 2dzlA12 LYS 36 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 2dzlA12 GLN 37 H -0.26 0.37 -0.09 -0.55 8.47 7.94 2dzlA12 GLN 37 HA -0.28 -0.03 0.37 -0.75 4.36 3.67 2dzlA12 GLN 37 HB2 -0.20 -0.01 0.17 -0.04 2.15 2.07 2dzlA12 GLN 37 HB3 -0.16 -0.02 0.03 -0.04 2.02 1.82 2dzlA12 GLN 37 HG2 -0.16 -0.06 0.02 -0.04 2.40 2.16 2dzlA12 GLN 37 HG3 -0.14 -0.03 -0.08 -0.04 2.39 2.09 2dzlA12 GLN 37 HE21 -0.09 -0.02 -0.04 -0.04 6.97 6.78 2dzlA12 GLN 37 HE22 -0.07 0.01 -0.03 -0.04 7.69 7.57 2dzlA12 LEU 38 H -0.33 0.51 0.03 -0.55 8.37 8.04 2dzlA12 LEU 38 HA -0.24 -0.00 0.29 -0.75 4.35 3.64 2dzlA12 LEU 38 HB2 -0.55 0.06 -0.03 -0.04 1.64 1.08 2dzlA12 LEU 38 HB3 -0.53 -0.02 -0.08 -0.04 1.64 0.96 2dzlA12 LEU 38 HG -0.06 0.02 -0.00 -0.04 1.64 1.55 2dzlA12 LEU 38 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.78 2dzlA12 LEU 38 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2dzlA12 LEU 39 H -0.65 0.90 -0.06 -0.55 8.37 8.01 2dzlA12 LEU 39 HA -0.39 -0.10 0.22 -0.75 4.35 3.32 2dzlA12 LEU 39 HB2 -0.81 0.26 0.06 -0.04 1.64 1.11 2dzlA12 LEU 39 HB3 -0.74 -0.09 -0.05 -0.04 1.64 0.72 2dzlA12 LEU 39 HG -0.71 -0.02 -0.06 -0.04 1.64 0.81 2dzlA12 LEU 39 HD13 -0.27 -0.03 -0.24 -0.04 0.93 0.35 2dzlA12 LEU 39 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.57 2dzlA12 GLN 40 H -1.08 0.84 0.06 -0.55 8.47 7.74 2dzlA12 GLN 40 HA -1.31 -0.08 0.34 -0.75 4.36 2.55 2dzlA12 GLN 40 HB2 -0.73 0.29 0.21 -0.04 2.15 1.88 2dzlA12 GLN 40 HB3 -0.35 -0.00 0.08 -0.04 2.02 1.71 2dzlA12 GLN 40 HG2 0.06 -0.05 0.04 -0.04 2.40 2.41 2dzlA12 GLN 40 HG3 -0.09 -0.04 0.02 -0.04 2.39 2.24 2dzlA12 GLN 40 HE21 -0.03 0.02 -0.10 -0.04 6.97 6.82 2dzlA12 GLN 40 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2dzlA12 ALA 41 H -0.36 1.08 0.03 -0.55 8.40 8.60 2dzlA12 ALA 41 HA -0.20 -0.05 0.39 -0.75 4.34 3.73 2dzlA12 ALA 41 HB3 -0.18 0.01 0.01 -0.04 1.41 1.20 2dzlA12 ALA 42 H -0.33 0.54 -0.68 -0.55 8.40 7.38 2dzlA12 ALA 42 HA -0.30 0.15 0.86 -0.75 4.34 4.30 2dzlA12 ALA 42 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 2dzlA12 HIS 43 H -0.32 0.75 -0.15 -0.55 8.41 8.15 2dzlA12 HIS 43 HA 0.19 0.06 0.37 -0.75 4.63 4.49 2dzlA12 HIS 43 HB2 0.11 0.05 0.02 -0.04 3.26 3.40 2dzlA12 HIS 43 HB3 0.14 -0.05 0.16 -0.04 3.20 3.40 2dzlA12 HIS 43 HD2 0.06 0.00 0.04 -0.04 6.97 7.02 2dzlA12 HIS 43 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 2dzlA12 TRP 44 H -0.17 0.94 -0.53 -0.55 7.97 7.66 2dzlA12 TRP 44 HA -0.03 -0.12 0.01 -0.75 4.62 3.73 2dzlA12 TRP 44 HB2 0.11 0.29 0.15 -0.04 3.23 3.73 2dzlA12 TRP 44 HB3 0.11 -0.09 0.13 -0.04 3.23 3.34 2dzlA12 TRP 44 HD1 0.01 0.04 -0.40 -0.04 7.22 6.83 2dzlA12 TRP 44 HE1 -0.16 0.01 -0.04 -0.04 10.20 9.97 2dzlA12 TRP 44 HE3 0.04 -0.00 -0.01 -0.04 7.59 7.58 2dzlA12 TRP 44 HZ2 -0.36 0.00 -0.03 -0.04 7.44 7.02 2dzlA12 TRP 44 HZ3 -0.04 0.02 -0.04 -0.04 7.13 7.04 2dzlA12 TRP 44 HH2 -0.23 -0.02 -0.04 -0.04 7.19 6.87 2dzlA12 GLN 45 H 0.11 0.71 -0.26 -0.55 8.47 8.48 2dzlA12 GLN 45 HA 0.22 0.12 0.72 -0.75 4.36 4.67 2dzlA12 GLN 45 HB2 0.13 0.11 0.27 -0.04 2.15 2.62 2dzlA12 GLN 45 HB3 0.15 -0.24 0.12 -0.04 2.02 2.01 2dzlA12 GLN 45 HG2 0.25 0.22 -0.01 -0.04 2.40 2.82 2dzlA12 GLN 45 HG3 0.19 -0.07 0.01 -0.04 2.39 2.48 2dzlA12 GLN 45 HE21 0.12 -0.01 -0.00 -0.04 6.97 7.04 2dzlA12 GLN 45 HE22 0.12 -0.05 0.01 -0.04 7.69 7.73 2dzlA12 PHE 46 H 0.35 0.41 0.00 -0.55 8.34 8.55 2dzlA12 PHE 46 HA 0.25 0.03 0.24 -0.75 4.62 4.38 2dzlA12 PHE 46 HB2 0.15 0.10 0.15 -0.04 3.15 3.51 2dzlA12 PHE 46 HB3 0.11 -0.08 0.11 -0.04 3.06 3.16 2dzlA12 PHE 46 HD2 0.12 0.00 -0.14 -0.04 7.28 7.22 2dzlA12 PHE 46 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2dzlA12 PHE 46 HZ 0.03 0.04 -0.20 -0.04 7.32 7.15 2dzlA12 GLU 47 H 0.28 0.11 -0.15 -0.55 8.60 8.29 2dzlA12 GLU 47 HA 0.18 0.06 0.32 -0.75 4.29 4.10 2dzlA12 GLU 47 HB2 0.12 -0.07 0.08 -0.04 2.09 2.18 2dzlA12 GLU 47 HB3 0.08 0.07 -0.00 -0.04 1.99 2.10 2dzlA12 GLU 47 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 2dzlA12 GLU 47 HG3 0.08 -0.01 0.05 -0.04 2.34 2.42 2dzlA12 THR 48 H 0.14 0.06 -0.12 -0.55 8.28 7.81 2dzlA12 THR 48 HA 0.10 0.02 0.37 -0.75 4.39 4.13 2dzlA12 THR 48 HB 0.11 0.06 0.17 -0.04 4.32 4.63 2dzlA12 THR 48 HG23 0.07 0.00 -0.05 -0.04 1.22 1.20 2dzlA12 ALA 49 H 0.14 0.90 -0.02 -0.55 8.40 8.87 2dzlA12 ALA 49 HA 0.09 -0.00 0.28 -0.75 4.34 3.95 2dzlA12 ALA 49 HB3 0.04 -0.03 -0.14 -0.04 1.41 1.24 2dzlA12 LEU 50 H 0.35 1.06 0.00 -0.55 8.37 9.24 2dzlA12 LEU 50 HA 0.34 -0.05 0.37 -0.75 4.35 4.26 2dzlA12 LEU 50 HB2 0.26 0.02 0.08 -0.04 1.64 1.96 2dzlA12 LEU 50 HB3 0.17 0.01 0.09 -0.04 1.64 1.86 2dzlA12 LEU 50 HG 0.22 0.01 -0.08 -0.04 1.64 1.75 2dzlA12 LEU 50 HD13 -1.02 -0.02 -0.02 -0.04 0.93 -0.18 2dzlA12 LEU 50 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2dzlA12 SER 51 H 0.17 0.94 0.14 -0.55 8.46 9.17 2dzlA12 SER 51 HA 0.07 -0.05 0.33 -0.75 4.49 4.08 2dzlA12 SER 51 HB2 0.10 0.06 0.14 -0.04 3.95 4.22 2dzlA12 SER 51 HB3 0.07 -0.05 -0.03 -0.04 3.93 3.88 2dzlA12 THR 52 H 0.18 0.93 -0.37 -0.55 8.28 8.47 2dzlA12 THR 52 HA 0.10 0.00 0.48 -0.75 4.39 4.22 2dzlA12 THR 52 HB 0.13 0.13 0.17 -0.04 4.32 4.71 2dzlA12 THR 52 HG23 0.06 -0.03 -0.14 -0.04 1.22 1.07 2dzlA12 PHE 53 H 0.34 0.79 0.23 -0.55 8.34 9.15 2dzlA12 PHE 53 HA 0.05 -0.07 0.34 -0.75 4.62 4.19 2dzlA12 PHE 53 HB2 0.24 -0.10 0.09 -0.04 3.15 3.33 2dzlA12 PHE 53 HB3 0.32 0.13 0.19 -0.04 3.06 3.66 2dzlA12 PHE 53 HD2 -0.00 0.00 -0.05 -0.04 7.28 7.20 2dzlA12 PHE 53 HE2 -0.37 -0.01 -0.05 -0.04 7.38 6.91 2dzlA12 PHE 53 HZ -0.17 0.01 -0.10 -0.04 7.32 7.02 2dzlA12 PHE 54 H 0.41 0.80 -0.46 -0.55 8.34 8.54 2dzlA12 PHE 54 HA -0.38 0.02 0.49 -0.75 4.62 3.99 2dzlA12 PHE 54 HB2 0.05 0.20 -0.00 -0.04 3.15 3.36 2dzlA12 PHE 54 HB3 -0.03 -0.01 -0.09 -0.04 3.06 2.90 2dzlA12 PHE 54 HD2 0.11 0.04 -0.06 -0.04 7.28 7.32 2dzlA12 PHE 54 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 2dzlA12 PHE 54 HZ 0.05 0.13 -0.06 -0.04 7.32 7.40 2dzlA12 GLN 55 H 0.16 0.65 0.11 -0.55 8.47 8.83 2dzlA12 GLN 55 HA 0.05 -0.04 0.27 -0.75 4.36 3.89 2dzlA12 GLN 55 HB2 0.06 0.05 0.21 -0.04 2.15 2.44 2dzlA12 GLN 55 HB3 0.04 -0.11 0.07 -0.04 2.02 1.98 2dzlA12 GLN 55 HG2 0.08 -0.04 0.15 -0.04 2.40 2.55 2dzlA12 GLN 55 HG3 0.06 -0.10 0.05 -0.04 2.39 2.36 2dzlA12 GLN 55 HE21 0.05 0.03 -0.06 -0.04 6.97 6.95 2dzlA12 GLN 55 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2dzlA12 GLU 56 H -0.03 0.48 -0.85 -0.55 8.60 7.65 2dzlA12 GLU 56 HA -0.02 -0.02 0.44 -0.75 4.29 3.94 2dzlA12 GLU 56 HB2 -0.12 0.25 0.08 -0.04 2.09 2.26 2dzlA12 GLU 56 HB3 -0.05 -0.12 -0.04 -0.04 1.99 1.74 2dzlA12 GLU 56 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.15 2dzlA12 GLU 56 HG3 0.05 -0.11 -0.54 -0.04 2.34 1.69 2dzlA12 THR 57 H -0.23 0.38 0.00 -0.55 8.28 7.89 2dzlA12 THR 57 HA -0.10 0.02 0.60 -0.75 4.39 4.16 2dzlA12 THR 57 HB -0.17 -0.08 0.19 -0.04 4.32 4.22 2dzlA12 THR 57 HG23 -0.25 0.01 0.05 -0.04 1.22 0.99 2dzlA12 ASN 58 H -0.04 0.67 -0.39 -0.55 8.53 8.22 2dzlA12 ASN 58 HA -0.02 -0.05 0.49 -0.75 4.76 4.42 2dzlA12 ASN 58 HB2 -0.01 0.14 -0.36 -0.04 2.88 2.61 2dzlA12 ASN 58 HB3 0.01 0.04 -0.15 -0.04 2.79 2.65 2dzlA12 ASN 58 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.87 2dzlA12 ASN 58 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.61 2dzlA12 ILE 59 H -0.00 0.06 0.14 -0.55 8.25 7.90 2dzlA12 ILE 59 HA 0.01 0.16 0.72 -0.75 4.18 4.31 2dzlA12 ILE 59 HB 0.03 0.01 0.15 -0.04 1.89 2.03 2dzlA12 ILE 59 HG12 0.00 -0.04 0.11 -0.04 1.49 1.52 2dzlA12 ILE 59 HG13 0.01 0.07 -0.01 -0.04 1.21 1.24 2dzlA12 ILE 59 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 2dzlA12 ILE 59 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 2dzlA12 PRO 60 HA 0.03 0.18 0.48 -0.51 4.44 4.62 2dzlA12 PRO 60 HB2 0.04 -0.06 -0.00 -0.04 2.28 2.22 2dzlA12 PRO 60 HB3 0.03 0.09 0.10 -0.04 2.02 2.19 2dzlA12 PRO 60 HG2 0.05 -0.09 0.04 -0.04 2.03 1.99 2dzlA12 PRO 60 HG3 0.03 0.08 0.08 -0.04 2.03 2.19 2dzlA12 PRO 60 HD2 0.04 0.02 0.22 -0.04 3.68 3.92 2dzlA12 PRO 60 HD3 0.02 0.23 0.28 -0.04 3.65 4.14 2dzlA12 ASN 61 H 0.03 0.18 0.06 -0.55 8.53 8.26 2dzlA12 ASN 61 HA 0.04 0.22 0.97 -0.75 4.76 5.23 2dzlA12 ASN 61 HB2 0.02 -0.01 0.13 -0.04 2.88 2.98 2dzlA12 ASN 61 HB3 0.02 0.01 0.18 -0.04 2.79 2.96 2dzlA12 ASN 61 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2dzlA12 ASN 61 HD22 0.01 0.00 -0.01 -0.04 7.74 7.70 2dzlA12 SER 62 H 0.09 0.14 -0.12 -0.55 8.46 8.02 2dzlA12 SER 62 HA 0.06 0.11 0.46 -0.75 4.49 4.37 2dzlA12 SER 62 HB2 0.06 -0.13 -0.33 -0.04 3.95 3.51 2dzlA12 SER 62 HB3 0.06 0.02 -0.17 -0.04 3.93 3.80 2dzlA12 HIS 63 H 0.13 0.04 -0.02 -0.55 8.41 8.02 2dzlA12 HIS 63 HA 0.07 -0.06 0.41 -0.75 4.63 4.30 2dzlA12 HIS 63 HB2 0.05 -0.05 -0.08 -0.04 3.26 3.15 2dzlA12 HIS 63 HB3 0.07 0.27 0.02 -0.04 3.20 3.52 2dzlA12 HIS 63 HD2 0.04 -0.06 0.06 -0.04 6.97 6.96 2dzlA12 HIS 63 HE1 0.02 -0.06 0.01 -0.04 7.75 7.68 2dzlA12 HIS 64 H -0.04 0.05 0.11 -0.55 8.41 7.98 2dzlA12 HIS 64 HA -0.06 0.02 0.31 -0.75 4.63 4.14 2dzlA12 HIS 64 HB2 -0.12 -0.01 0.15 -0.04 3.26 3.23 2dzlA12 HIS 64 HB3 -0.19 0.01 0.01 -0.04 3.20 2.98 2dzlA12 HIS 64 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 2dzlA12 HIS 64 HE1 -0.08 0.01 -0.01 -0.04 7.75 7.62 2dzlA12 HIS 65 H -0.27 0.09 -0.01 -0.55 8.41 7.68 2dzlA12 HIS 65 HA -0.08 -0.03 0.42 -0.75 4.63 4.19 2dzlA12 HIS 65 HB2 -0.08 0.29 -0.39 -0.04 3.26 3.04 2dzlA12 HIS 65 HB3 -0.04 -0.00 0.13 -0.04 3.20 3.25 2dzlA12 HIS 65 HD2 -0.01 -0.10 -0.15 -0.04 6.97 6.66 2dzlA12 HIS 65 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 2dzlA12 HIS 66 H 0.05 0.14 0.01 -0.55 8.41 8.07 2dzlA12 HIS 66 HA -0.06 0.21 0.51 -0.75 4.63 4.54 2dzlA12 HIS 66 HB2 -0.11 -0.03 0.05 -0.04 3.26 3.13 2dzlA12 HIS 66 HB3 -0.02 0.03 0.08 -0.04 3.20 3.24 2dzlA12 HIS 66 HD2 -0.00 -0.00 0.02 -0.04 6.97 6.94 2dzlA12 HIS 66 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70