============================================================================= 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 2.320 -6.298 -7.162 -99.200 -91.000 PHE 24 1.000 0.554 -3.455 4.248 -99.200 -91.000 HIS 43 0.900 -4.501 6.387 -2.921 -99.200 -91.000 TRP 44 1.040 -0.512 -0.119 -5.695 -99.200 -91.000 TRP6 44 1.020 0.103 -2.381 -5.823 -99.200 -91.000 PHE 46 1.000 5.060 -2.100 3.501 -99.200 -91.000 PHE 53 1.000 -2.649 -5.256 8.899 -99.200 -91.000 PHE 54 1.000 1.113 -2.746 12.120 -99.200 -91.000 HIS 63 0.900 -11.955 -17.758 14.537 -99.200 -91.000 HIS 64 0.900 -14.267 -25.088 18.719 -99.200 -91.000 HIS 65 0.900 -9.605 -20.770 22.633 -99.200 -91.000 HIS 66 0.900 -8.277 -26.920 17.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzlA13 GLY 1 HA2 -0.00 -0.08 0.11 -0.51 4.01 3.54 2dzlA13 GLY 1 HA3 -0.00 -0.07 0.15 -0.51 4.01 3.58 2dzlA13 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.03 2dzlA13 SER 2 HA -0.00 0.07 0.49 -0.75 4.49 4.29 2dzlA13 SER 2 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dzlA13 SER 2 HB3 -0.00 0.03 0.17 -0.04 3.93 4.09 2dzlA13 SER 3 H -0.00 0.16 0.16 -0.55 8.46 8.24 2dzlA13 SER 3 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 2dzlA13 SER 3 HB2 -0.00 -0.02 -0.40 -0.04 3.95 3.49 2dzlA13 SER 3 HB3 -0.00 0.00 0.21 -0.04 3.93 4.10 2dzlA13 GLY 4 H -0.00 0.62 -0.43 -0.55 8.43 8.07 2dzlA13 GLY 4 HA2 -0.00 0.13 0.40 -0.51 4.01 4.03 2dzlA13 GLY 4 HA3 -0.00 -0.06 0.28 -0.51 4.01 3.72 2dzlA13 SER 5 H -0.00 0.12 -0.06 -0.55 8.46 7.97 2dzlA13 SER 5 HA -0.00 0.10 0.50 -0.75 4.49 4.34 2dzlA13 SER 5 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2dzlA13 SER 5 HB3 -0.00 0.21 -0.09 -0.04 3.93 4.00 2dzlA13 SER 6 H -0.00 0.36 0.14 -0.55 8.46 8.42 2dzlA13 SER 6 HA -0.01 0.02 0.39 -0.75 4.49 4.14 2dzlA13 SER 6 HB2 -0.01 -0.09 -0.01 -0.04 3.95 3.80 2dzlA13 SER 6 HB3 -0.01 0.23 0.19 -0.04 3.93 4.30 2dzlA13 GLY 7 H -0.01 0.07 0.07 -0.55 8.43 8.02 2dzlA13 GLY 7 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 2dzlA13 GLY 7 HA3 -0.01 -0.03 0.41 -0.51 4.01 3.88 2dzlA13 MET 8 H -0.01 0.20 0.01 -0.55 8.47 8.12 2dzlA13 MET 8 HA -0.01 0.03 0.45 -0.75 4.52 4.23 2dzlA13 MET 8 HB2 -0.00 0.19 -0.18 -0.04 2.15 2.12 2dzlA13 MET 8 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.04 2dzlA13 MET 8 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.52 2dzlA13 MET 8 HG3 -0.01 -0.03 -0.07 -0.04 2.56 2.42 2dzlA13 MET 8 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 2dzlA13 SER 9 H -0.01 0.08 0.05 -0.55 8.46 8.04 2dzlA13 SER 9 HA -0.01 0.02 0.37 -0.75 4.49 4.11 2dzlA13 SER 9 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 2dzlA13 SER 9 HB3 -0.01 -0.02 -0.13 -0.04 3.93 3.74 2dzlA13 VAL 10 H -0.01 0.25 0.22 -0.55 8.24 8.15 2dzlA13 VAL 10 HA -0.01 0.20 0.79 -0.75 4.13 4.35 2dzlA13 VAL 10 HB -0.02 0.05 -0.21 -0.04 2.12 1.90 2dzlA13 VAL 10 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2dzlA13 VAL 10 HG23 -0.03 -0.02 -0.06 -0.04 0.95 0.80 2dzlA13 ASN 11 H -0.02 0.04 0.08 -0.55 8.53 8.09 2dzlA13 ASN 11 HA -0.01 0.21 0.77 -0.75 4.76 4.97 2dzlA13 ASN 11 HB2 -0.01 0.01 -0.07 -0.04 2.88 2.77 2dzlA13 ASN 11 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.73 2dzlA13 ASN 11 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2dzlA13 ASN 11 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2dzlA13 MET 12 H -0.01 0.20 0.13 -0.55 8.47 8.24 2dzlA13 MET 12 HA -0.01 0.11 0.68 -0.75 4.52 4.55 2dzlA13 MET 12 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 2dzlA13 MET 12 HB3 -0.00 0.07 0.24 -0.04 2.03 2.30 2dzlA13 MET 12 HG2 0.00 -0.01 0.11 -0.04 2.63 2.69 2dzlA13 MET 12 HG3 -0.00 -0.10 0.05 -0.04 2.56 2.47 2dzlA13 MET 12 HE3 0.02 0.01 -0.01 -0.04 2.10 2.07 2dzlA13 ASP 13 H -0.02 0.43 -0.29 -0.55 8.40 7.97 2dzlA13 ASP 13 HA -0.05 0.24 0.73 -0.75 4.63 4.80 2dzlA13 ASP 13 HB2 -0.05 -0.02 -0.05 -0.04 2.71 2.55 2dzlA13 ASP 13 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.67 2dzlA13 GLU 14 H -0.02 0.14 0.14 -0.55 8.60 8.31 2dzlA13 GLU 14 HA 0.02 0.16 0.48 -0.75 4.29 4.19 2dzlA13 GLU 14 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 2dzlA13 GLU 14 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 2dzlA13 GLU 14 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.22 2dzlA13 GLU 14 HG3 0.07 0.03 0.05 -0.04 2.34 2.45 2dzlA13 LEU 15 H -0.02 0.12 0.01 -0.55 8.37 7.93 2dzlA13 LEU 15 HA -0.04 0.08 0.32 -0.75 4.35 3.95 2dzlA13 LEU 15 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 2dzlA13 LEU 15 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 2dzlA13 LEU 15 HG -0.02 0.01 0.04 -0.04 1.64 1.64 2dzlA13 LEU 15 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2dzlA13 LEU 15 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 2dzlA13 ARG 16 H 0.00 0.07 -0.47 -0.55 8.46 7.51 2dzlA13 ARG 16 HA 0.04 0.01 0.27 -0.75 4.34 3.90 2dzlA13 ARG 16 HB2 0.01 0.23 0.08 -0.04 1.90 2.18 2dzlA13 ARG 16 HB3 0.01 0.09 0.04 -0.04 1.80 1.91 2dzlA13 ARG 16 HG2 0.05 -0.05 0.06 -0.04 1.67 1.69 2dzlA13 ARG 16 HG3 0.03 0.04 0.05 -0.04 1.67 1.76 2dzlA13 ARG 16 HD2 0.09 0.05 -0.19 -0.04 3.22 3.13 2dzlA13 ARG 16 HD3 0.13 -0.12 -0.16 -0.04 3.22 3.03 2dzlA13 HIS 17 H 0.07 0.36 -0.27 -0.55 8.41 8.02 2dzlA13 HIS 17 HA 0.11 -0.02 0.37 -0.75 4.63 4.34 2dzlA13 HIS 17 HB2 -0.39 -0.01 0.14 -0.04 3.26 2.96 2dzlA13 HIS 17 HB3 -0.10 0.20 0.28 -0.04 3.20 3.54 2dzlA13 HIS 17 HD2 0.42 -0.13 -0.33 -0.04 6.97 6.90 2dzlA13 HIS 17 HE1 0.14 -0.00 -0.02 -0.04 7.75 7.83 2dzlA13 GLN 18 H -0.31 0.44 -0.01 -0.55 8.47 8.05 2dzlA13 GLN 18 HA -0.32 -0.06 0.35 -0.75 4.36 3.57 2dzlA13 GLN 18 HB2 -0.19 0.05 0.14 -0.04 2.15 2.11 2dzlA13 GLN 18 HB3 -0.08 0.01 0.00 -0.04 2.02 1.90 2dzlA13 GLN 18 HG2 -0.34 -0.03 0.04 -0.04 2.40 2.03 2dzlA13 GLN 18 HG3 -0.12 -0.01 0.00 -0.04 2.39 2.22 2dzlA13 GLN 18 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2dzlA13 GLN 18 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 2dzlA13 VAL 19 H 0.00 0.65 -0.09 -0.55 8.24 8.25 2dzlA13 VAL 19 HA 0.05 -0.05 0.35 -0.75 4.13 3.73 2dzlA13 VAL 19 HB 0.07 0.13 0.13 -0.04 2.12 2.41 2dzlA13 VAL 19 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 2dzlA13 VAL 19 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 2dzlA13 MET 20 H 0.16 0.95 -0.01 -0.55 8.47 9.03 2dzlA13 MET 20 HA 0.35 -0.06 0.38 -0.75 4.52 4.44 2dzlA13 MET 20 HB2 0.30 0.22 0.27 -0.04 2.15 2.90 2dzlA13 MET 20 HB3 0.28 -0.09 0.04 -0.04 2.03 2.22 2dzlA13 MET 20 HG2 0.53 -0.08 0.05 -0.04 2.63 3.09 2dzlA13 MET 20 HG3 0.26 0.00 0.03 -0.04 2.56 2.81 2dzlA13 MET 20 HE3 0.49 -0.00 0.02 -0.04 2.10 2.56 2dzlA13 ILE 21 H 0.23 0.62 0.07 -0.55 8.25 8.62 2dzlA13 ILE 21 HA -0.06 -0.06 0.30 -0.75 4.18 3.60 2dzlA13 ILE 21 HB 0.13 0.14 0.16 -0.04 1.89 2.28 2dzlA13 ILE 21 HG12 -0.09 -0.07 -0.20 -0.04 1.49 1.09 2dzlA13 ILE 21 HG13 0.39 0.09 -0.01 -0.04 1.21 1.65 2dzlA13 ILE 21 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 2dzlA13 ILE 21 HD13 0.33 -0.02 -0.04 -0.04 0.88 1.10 2dzlA13 ASN 22 H 0.06 0.58 -0.04 -0.55 8.53 8.59 2dzlA13 ASN 22 HA 0.04 -0.06 0.34 -0.75 4.76 4.32 2dzlA13 ASN 22 HB2 0.05 0.20 0.16 -0.04 2.88 3.25 2dzlA13 ASN 22 HB3 0.06 0.00 -0.00 -0.04 2.79 2.81 2dzlA13 ASN 22 HD21 0.01 0.12 0.00 -0.04 7.03 7.12 2dzlA13 ASN 22 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 2dzlA13 GLN 23 H 0.15 0.77 -0.04 -0.55 8.47 8.80 2dzlA13 GLN 23 HA 0.14 -0.04 0.42 -0.75 4.36 4.12 2dzlA13 GLN 23 HB2 0.33 0.23 0.29 -0.04 2.15 2.96 2dzlA13 GLN 23 HB3 0.54 -0.08 0.05 -0.04 2.02 2.49 2dzlA13 GLN 23 HG2 0.10 -0.03 0.03 -0.04 2.40 2.46 2dzlA13 GLN 23 HG3 0.11 -0.03 0.07 -0.04 2.39 2.49 2dzlA13 GLN 23 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2dzlA13 GLN 23 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 2dzlA13 PHE 24 H 0.19 0.76 0.10 -0.55 8.34 8.84 2dzlA13 PHE 24 HA -0.04 -0.05 0.36 -0.75 4.62 4.13 2dzlA13 PHE 24 HB2 -0.77 0.01 0.07 -0.04 3.15 2.41 2dzlA13 PHE 24 HB3 -0.33 0.08 0.08 -0.04 3.06 2.85 2dzlA13 PHE 24 HD2 -1.24 -0.02 -0.10 -0.04 7.28 5.88 2dzlA13 PHE 24 HE2 -0.43 0.01 -0.05 -0.04 7.38 6.86 2dzlA13 PHE 24 HZ -0.09 0.09 -0.77 -0.04 7.32 6.51 2dzlA13 VAL 25 H 0.09 0.59 -0.45 -0.55 8.24 7.92 2dzlA13 VAL 25 HA -0.01 -0.11 0.57 -0.75 4.13 3.83 2dzlA13 VAL 25 HB 0.03 0.12 0.14 -0.04 2.12 2.37 2dzlA13 VAL 25 HG13 0.01 -0.06 -0.06 -0.04 0.97 0.81 2dzlA13 VAL 25 HG23 0.02 -0.11 -0.09 -0.04 0.95 0.73 2dzlA13 LEU 26 H 0.06 0.54 0.18 -0.55 8.37 8.61 2dzlA13 LEU 26 HA 0.03 0.03 0.45 -0.75 4.35 4.10 2dzlA13 LEU 26 HB2 0.07 0.03 0.21 -0.04 1.64 1.90 2dzlA13 LEU 26 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 2dzlA13 LEU 26 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 2dzlA13 LEU 26 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2dzlA13 LEU 26 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 2dzlA13 ALA 27 H 0.08 0.94 0.05 -0.55 8.40 8.93 2dzlA13 ALA 27 HA 0.07 -0.02 0.33 -0.75 4.34 3.97 2dzlA13 ALA 27 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.44 2dzlA13 ALA 28 H -0.10 0.36 -0.25 -0.55 8.40 7.87 2dzlA13 ALA 28 HA 0.03 0.10 0.64 -0.75 4.34 4.36 2dzlA13 ALA 28 HB3 -0.34 0.01 0.10 -0.04 1.41 1.14 2dzlA13 GLY 29 H -0.05 -0.09 0.24 -0.55 8.43 7.99 2dzlA13 GLY 29 HA2 0.01 0.14 0.38 -0.51 4.01 4.03 2dzlA13 GLY 29 HA3 0.02 0.14 0.93 -0.51 4.01 4.59 2dzlA13 CYS 30 H -0.01 0.02 0.26 -0.55 8.50 8.23 2dzlA13 CYS 30 HA 0.05 0.25 0.94 -0.75 4.58 5.07 2dzlA13 CYS 30 HB2 0.15 -0.00 0.06 -0.04 2.97 3.14 2dzlA13 CYS 30 HB3 0.12 -0.09 0.13 -0.04 2.97 3.09 2dzlA13 ALA 31 H 0.04 0.11 0.14 -0.55 8.40 8.14 2dzlA13 ALA 31 HA 0.01 0.13 0.39 -0.75 4.34 4.11 2dzlA13 ALA 31 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2dzlA13 ALA 32 H -0.00 0.13 0.20 -0.55 8.40 8.18 2dzlA13 ALA 32 HA -0.02 0.23 0.62 -0.75 4.34 4.42 2dzlA13 ALA 32 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2dzlA13 ASP 33 H -0.01 0.11 0.08 -0.55 8.40 8.03 2dzlA13 ASP 33 HA -0.03 0.07 0.30 -0.75 4.63 4.22 2dzlA13 ASP 33 HB2 -0.02 0.03 -0.04 -0.04 2.71 2.64 2dzlA13 ASP 33 HB3 -0.02 0.07 0.05 -0.04 2.70 2.75 2dzlA13 GLN 34 H -0.04 0.02 -0.70 -0.55 8.47 7.20 2dzlA13 GLN 34 HA -0.08 0.05 0.31 -0.75 4.36 3.88 2dzlA13 GLN 34 HB2 -0.02 0.16 -0.08 -0.04 2.15 2.17 2dzlA13 GLN 34 HB3 -0.01 0.05 -0.10 -0.04 2.02 1.92 2dzlA13 GLN 34 HG2 -0.00 -0.10 -0.04 -0.04 2.40 2.21 2dzlA13 GLN 34 HG3 0.05 0.07 -0.01 -0.04 2.39 2.45 2dzlA13 GLN 34 HE21 -0.02 -0.09 -0.13 -0.04 6.97 6.69 2dzlA13 GLN 34 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.61 2dzlA13 ALA 35 H -0.13 0.27 -0.20 -0.55 8.40 7.80 2dzlA13 ALA 35 HA -0.60 -0.00 0.26 -0.75 4.34 3.25 2dzlA13 ALA 35 HB3 -0.16 0.03 0.10 -0.04 1.41 1.33 2dzlA13 LYS 36 H -0.17 0.32 -0.22 -0.55 8.42 7.80 2dzlA13 LYS 36 HA -0.46 -0.04 0.32 -0.75 4.32 3.38 2dzlA13 LYS 36 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 2dzlA13 LYS 36 HB3 -0.13 0.07 0.12 -0.04 1.79 1.81 2dzlA13 LYS 36 HG2 -0.18 0.02 -0.11 -0.04 1.46 1.14 2dzlA13 LYS 36 HG3 -0.10 -0.04 0.01 -0.04 1.46 1.29 2dzlA13 LYS 36 HD2 0.18 -0.02 -0.02 -0.04 1.69 1.79 2dzlA13 LYS 36 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2dzlA13 LYS 36 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2dzlA13 LYS 36 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2dzlA13 GLN 37 H -0.21 0.43 -0.05 -0.55 8.47 8.10 2dzlA13 GLN 37 HA -0.24 -0.04 0.34 -0.75 4.36 3.67 2dzlA13 GLN 37 HB2 -0.14 -0.01 0.17 -0.04 2.15 2.12 2dzlA13 GLN 37 HB3 -0.13 -0.02 0.04 -0.04 2.02 1.87 2dzlA13 GLN 37 HG2 -0.12 -0.10 0.11 -0.04 2.40 2.25 2dzlA13 GLN 37 HG3 -0.10 0.12 -0.00 -0.04 2.39 2.37 2dzlA13 GLN 37 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2dzlA13 GLN 37 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2dzlA13 LEU 38 H -0.26 0.75 0.02 -0.55 8.37 8.33 2dzlA13 LEU 38 HA -0.21 -0.02 0.28 -0.75 4.35 3.65 2dzlA13 LEU 38 HB2 -0.39 0.15 -0.08 -0.04 1.64 1.28 2dzlA13 LEU 38 HB3 -0.47 -0.04 -0.08 -0.04 1.64 1.01 2dzlA13 LEU 38 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 2dzlA13 LEU 38 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.86 2dzlA13 LEU 38 HD23 0.24 -0.01 -0.09 -0.04 0.89 1.00 2dzlA13 LEU 39 H -0.71 0.80 -0.01 -0.55 8.37 7.90 2dzlA13 LEU 39 HA -0.49 -0.11 0.23 -0.75 4.35 3.23 2dzlA13 LEU 39 HB2 -0.83 0.28 0.12 -0.04 1.64 1.16 2dzlA13 LEU 39 HB3 -0.79 -0.08 -0.02 -0.04 1.64 0.70 2dzlA13 LEU 39 HG -1.15 0.02 -0.03 -0.04 1.64 0.44 2dzlA13 LEU 39 HD13 -0.26 -0.03 -0.15 -0.04 0.93 0.46 2dzlA13 LEU 39 HD23 -0.17 -0.02 -0.18 -0.04 0.89 0.48 2dzlA13 GLN 40 H -1.14 0.86 0.06 -0.55 8.47 7.70 2dzlA13 GLN 40 HA -1.47 -0.08 0.33 -0.75 4.36 2.39 2dzlA13 GLN 40 HB2 -0.75 0.21 0.12 -0.04 2.15 1.68 2dzlA13 GLN 40 HB3 -0.32 0.01 0.08 -0.04 2.02 1.74 2dzlA13 GLN 40 HG2 0.18 -0.03 0.02 -0.04 2.40 2.53 2dzlA13 GLN 40 HG3 0.07 -0.05 0.01 -0.04 2.39 2.38 2dzlA13 GLN 40 HE21 0.32 -0.01 -0.02 -0.04 6.97 7.21 2dzlA13 GLN 40 HE22 0.11 -0.01 -0.03 -0.04 7.69 7.73 2dzlA13 ALA 41 H -0.33 1.11 0.09 -0.55 8.40 8.73 2dzlA13 ALA 41 HA -0.11 -0.06 0.40 -0.75 4.34 3.81 2dzlA13 ALA 41 HB3 -0.15 0.01 0.04 -0.04 1.41 1.26 2dzlA13 ALA 42 H -0.32 0.53 -0.73 -0.55 8.40 7.33 2dzlA13 ALA 42 HA -0.40 0.14 0.86 -0.75 4.34 4.18 2dzlA13 ALA 42 HB3 -0.14 -0.03 0.09 -0.04 1.41 1.28 2dzlA13 HIS 43 H -0.13 0.60 -0.19 -0.55 8.41 8.14 2dzlA13 HIS 43 HA 0.18 0.05 0.37 -0.75 4.63 4.47 2dzlA13 HIS 43 HB2 0.09 0.03 0.02 -0.04 3.26 3.36 2dzlA13 HIS 43 HB3 0.11 -0.05 0.15 -0.04 3.20 3.37 2dzlA13 HIS 43 HD2 0.04 -0.04 -0.08 -0.04 6.97 6.86 2dzlA13 HIS 43 HE1 0.01 -0.00 0.03 -0.04 7.75 7.75 2dzlA13 TRP 44 H -0.16 0.91 -0.60 -0.55 7.97 7.57 2dzlA13 TRP 44 HA -0.07 -0.15 0.00 -0.75 4.62 3.65 2dzlA13 TRP 44 HB2 0.02 0.30 0.13 -0.04 3.23 3.64 2dzlA13 TRP 44 HB3 0.01 -0.10 0.16 -0.04 3.23 3.25 2dzlA13 TRP 44 HD1 0.01 0.04 -0.35 -0.04 7.22 6.87 2dzlA13 TRP 44 HE1 -0.06 0.01 -0.03 -0.04 10.20 10.08 2dzlA13 TRP 44 HE3 -0.05 -0.02 0.00 -0.04 7.59 7.48 2dzlA13 TRP 44 HZ2 -0.23 0.01 -0.02 -0.04 7.44 7.16 2dzlA13 TRP 44 HZ3 -0.20 -0.04 -0.01 -0.04 7.13 6.84 2dzlA13 TRP 44 HH2 -1.06 -0.03 -0.02 -0.04 7.19 6.04 2dzlA13 GLN 45 H 0.05 0.68 -0.13 -0.55 8.47 8.52 2dzlA13 GLN 45 HA 0.19 0.16 0.79 -0.75 4.36 4.74 2dzlA13 GLN 45 HB2 0.06 -0.00 0.27 -0.04 2.15 2.44 2dzlA13 GLN 45 HB3 0.12 -0.20 0.15 -0.04 2.02 2.04 2dzlA13 GLN 45 HG2 0.15 -0.06 -0.03 -0.04 2.40 2.42 2dzlA13 GLN 45 HG3 0.19 0.14 -0.18 -0.04 2.39 2.50 2dzlA13 GLN 45 HE21 -0.10 0.33 0.02 -0.04 6.97 7.18 2dzlA13 GLN 45 HE22 -0.07 -0.05 -0.08 -0.04 7.69 7.45 2dzlA13 PHE 46 H 0.33 0.41 -0.12 -0.55 8.34 8.41 2dzlA13 PHE 46 HA 0.36 0.03 0.24 -0.75 4.62 4.50 2dzlA13 PHE 46 HB2 0.18 0.08 0.12 -0.04 3.15 3.49 2dzlA13 PHE 46 HB3 0.12 -0.05 0.08 -0.04 3.06 3.17 2dzlA13 PHE 46 HD2 0.12 -0.01 -0.13 -0.04 7.28 7.22 2dzlA13 PHE 46 HE2 -0.09 0.06 0.01 -0.04 7.38 7.32 2dzlA13 PHE 46 HZ -0.00 0.01 -0.28 -0.04 7.32 7.01 2dzlA13 GLU 47 H 0.26 0.10 -0.22 -0.55 8.60 8.19 2dzlA13 GLU 47 HA 0.13 0.07 0.32 -0.75 4.29 4.06 2dzlA13 GLU 47 HB2 0.10 -0.05 0.09 -0.04 2.09 2.19 2dzlA13 GLU 47 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 2dzlA13 GLU 47 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 2dzlA13 GLU 47 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 2dzlA13 THR 48 H 0.12 0.07 -0.07 -0.55 8.28 7.86 2dzlA13 THR 48 HA 0.08 0.03 0.43 -0.75 4.39 4.17 2dzlA13 THR 48 HB 0.07 0.06 0.19 -0.04 4.32 4.60 2dzlA13 THR 48 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 2dzlA13 ALA 49 H 0.14 0.86 -0.02 -0.55 8.40 8.83 2dzlA13 ALA 49 HA 0.09 -0.00 0.27 -0.75 4.34 3.94 2dzlA13 ALA 49 HB3 0.00 0.01 -0.23 -0.04 1.41 1.15 2dzlA13 LEU 50 H 0.44 1.07 -0.06 -0.55 8.37 9.27 2dzlA13 LEU 50 HA 0.09 -0.06 0.37 -0.75 4.35 4.00 2dzlA13 LEU 50 HB2 0.11 0.03 0.10 -0.04 1.64 1.85 2dzlA13 LEU 50 HB3 0.07 0.05 0.08 -0.04 1.64 1.80 2dzlA13 LEU 50 HG 0.13 0.01 -0.07 -0.04 1.64 1.67 2dzlA13 LEU 50 HD13 -1.16 -0.03 0.01 -0.04 0.93 -0.28 2dzlA13 LEU 50 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2dzlA13 SER 51 H 0.14 0.79 0.02 -0.55 8.46 8.87 2dzlA13 SER 51 HA 0.05 -0.04 0.35 -0.75 4.49 4.10 2dzlA13 SER 51 HB2 0.06 0.10 0.15 -0.04 3.95 4.22 2dzlA13 SER 51 HB3 0.08 0.02 0.17 -0.04 3.93 4.16 2dzlA13 THR 52 H 0.16 0.84 -0.07 -0.55 8.28 8.66 2dzlA13 THR 52 HA 0.09 -0.00 0.41 -0.75 4.39 4.13 2dzlA13 THR 52 HB 0.13 0.11 0.16 -0.04 4.32 4.68 2dzlA13 THR 52 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2dzlA13 PHE 53 H 0.34 0.61 0.10 -0.55 8.34 8.85 2dzlA13 PHE 53 HA 0.05 -0.07 0.33 -0.75 4.62 4.18 2dzlA13 PHE 53 HB2 0.20 -0.10 0.08 -0.04 3.15 3.30 2dzlA13 PHE 53 HB3 0.26 0.17 0.17 -0.04 3.06 3.62 2dzlA13 PHE 53 HD2 0.01 0.04 -0.09 -0.04 7.28 7.19 2dzlA13 PHE 53 HE2 -0.37 -0.01 -0.05 -0.04 7.38 6.90 2dzlA13 PHE 53 HZ -0.16 0.01 -0.12 -0.04 7.32 7.00 2dzlA13 PHE 54 H 0.53 0.74 -0.45 -0.55 8.34 8.61 2dzlA13 PHE 54 HA -0.13 -0.04 0.50 -0.75 4.62 4.20 2dzlA13 PHE 54 HB2 0.11 0.27 0.16 -0.04 3.15 3.65 2dzlA13 PHE 54 HB3 0.03 -0.05 -0.03 -0.04 3.06 2.97 2dzlA13 PHE 54 HD2 0.14 0.08 -0.01 -0.04 7.28 7.45 2dzlA13 PHE 54 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2dzlA13 PHE 54 HZ 0.03 0.14 -0.07 -0.04 7.32 7.38 2dzlA13 GLN 55 H 0.17 0.76 0.22 -0.55 8.47 9.07 2dzlA13 GLN 55 HA 0.06 -0.05 0.34 -0.75 4.36 3.96 2dzlA13 GLN 55 HB2 0.06 0.04 0.19 -0.04 2.15 2.40 2dzlA13 GLN 55 HB3 0.03 -0.10 0.08 -0.04 2.02 1.99 2dzlA13 GLN 55 HG2 0.07 -0.05 0.08 -0.04 2.40 2.47 2dzlA13 GLN 55 HG3 0.07 0.02 -0.05 -0.04 2.39 2.39 2dzlA13 GLN 55 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 2dzlA13 GLN 55 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 2dzlA13 GLU 56 H -0.06 0.30 -0.88 -0.55 8.60 7.41 2dzlA13 GLU 56 HA -0.05 0.03 0.49 -0.75 4.29 4.00 2dzlA13 GLU 56 HB2 -0.22 0.26 0.19 -0.04 2.09 2.27 2dzlA13 GLU 56 HB3 -0.12 -0.13 0.01 -0.04 1.99 1.71 2dzlA13 GLU 56 HG2 -0.01 0.19 -0.22 -0.04 2.34 2.26 2dzlA13 GLU 56 HG3 -0.03 -0.11 -0.10 -0.04 2.34 2.06 2dzlA13 THR 57 H -0.33 0.35 0.13 -0.55 8.28 7.89 2dzlA13 THR 57 HA -0.28 -0.05 0.31 -0.75 4.39 3.62 2dzlA13 THR 57 HB -0.15 0.16 0.08 -0.04 4.32 4.37 2dzlA13 THR 57 HG23 -0.05 0.04 -0.20 -0.04 1.22 0.96 2dzlA13 ASN 58 H -0.16 0.03 -0.31 -0.55 8.53 7.54 2dzlA13 ASN 58 HA -0.07 0.20 0.85 -0.75 4.76 4.99 2dzlA13 ASN 58 HB2 -0.07 0.04 -0.04 -0.04 2.88 2.77 2dzlA13 ASN 58 HB3 -0.07 -0.09 0.10 -0.04 2.79 2.69 2dzlA13 ASN 58 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.97 2dzlA13 ASN 58 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.61 2dzlA13 ILE 59 H -0.06 0.22 0.14 -0.55 8.25 8.00 2dzlA13 ILE 59 HA -0.06 0.12 0.75 -0.75 4.18 4.23 2dzlA13 ILE 59 HB -0.06 0.02 0.08 -0.04 1.89 1.89 2dzlA13 ILE 59 HG12 -0.05 0.01 0.05 -0.04 1.49 1.46 2dzlA13 ILE 59 HG13 -0.03 -0.04 0.08 -0.04 1.21 1.17 2dzlA13 ILE 59 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.65 2dzlA13 ILE 59 HD13 -0.03 0.04 -0.03 -0.04 0.88 0.82 2dzlA13 PRO 60 HA 0.02 0.11 0.47 -0.51 4.44 4.54 2dzlA13 PRO 60 HB2 0.20 0.08 -0.01 -0.04 2.28 2.51 2dzlA13 PRO 60 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 2dzlA13 PRO 60 HG2 -0.18 0.01 -0.04 -0.04 2.03 1.79 2dzlA13 PRO 60 HG3 -0.05 0.02 0.05 -0.04 2.03 2.00 2dzlA13 PRO 60 HD2 -0.08 0.08 0.15 -0.04 3.68 3.79 2dzlA13 PRO 60 HD3 -0.06 0.16 0.22 -0.04 3.65 3.92 2dzlA13 ASN 61 H 0.08 0.21 0.16 -0.55 8.53 8.43 2dzlA13 ASN 61 HA 0.06 0.20 0.94 -0.75 4.76 5.21 2dzlA13 ASN 61 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 2dzlA13 ASN 61 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 2dzlA13 ASN 61 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2dzlA13 ASN 61 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2dzlA13 SER 62 H 0.08 0.12 0.08 -0.55 8.46 8.20 2dzlA13 SER 62 HA 0.09 -0.01 0.37 -0.75 4.49 4.19 2dzlA13 SER 62 HB2 0.03 -0.03 -0.36 -0.04 3.95 3.55 2dzlA13 SER 62 HB3 0.00 0.06 0.30 -0.04 3.93 4.25 2dzlA13 HIS 63 H 0.21 0.19 0.04 -0.55 8.41 8.31 2dzlA13 HIS 63 HA 0.08 0.16 0.81 -0.75 4.63 4.92 2dzlA13 HIS 63 HB2 0.07 -0.05 -0.25 -0.04 3.26 2.99 2dzlA13 HIS 63 HB3 0.10 0.04 -0.15 -0.04 3.20 3.14 2dzlA13 HIS 63 HD2 0.02 -0.00 -0.29 -0.04 6.97 6.65 2dzlA13 HIS 63 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 2dzlA13 HIS 64 H 0.13 0.15 0.07 -0.55 8.41 8.22 2dzlA13 HIS 64 HA -0.07 0.02 0.41 -0.75 4.63 4.24 2dzlA13 HIS 64 HB2 0.02 -0.00 0.15 -0.04 3.26 3.39 2dzlA13 HIS 64 HB3 0.13 0.02 -0.02 -0.04 3.20 3.28 2dzlA13 HIS 64 HD2 -0.06 -0.02 -0.08 -0.04 6.97 6.76 2dzlA13 HIS 64 HE1 -0.07 0.00 -0.02 -0.04 7.75 7.62 2dzlA13 HIS 65 H -0.51 0.18 0.22 -0.55 8.41 7.76 2dzlA13 HIS 65 HA -0.01 0.17 0.97 -0.75 4.63 5.01 2dzlA13 HIS 65 HB2 -0.01 -0.02 0.02 -0.04 3.26 3.20 2dzlA13 HIS 65 HB3 0.03 0.07 -0.04 -0.04 3.20 3.21 2dzlA13 HIS 65 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 2dzlA13 HIS 65 HE1 0.02 -0.03 0.05 -0.04 7.75 7.74 2dzlA13 HIS 66 H -0.27 0.26 0.01 -0.55 8.41 7.86 2dzlA13 HIS 66 HA 0.00 0.24 0.63 -0.75 4.63 4.74 2dzlA13 HIS 66 HB2 -0.02 0.02 0.04 -0.04 3.26 3.26 2dzlA13 HIS 66 HB3 -0.08 0.06 -0.18 -0.04 3.20 2.95 2dzlA13 HIS 66 HD2 0.02 0.01 0.00 -0.04 6.97 6.95 2dzlA13 HIS 66 HE1 0.08 0.02 -0.05 -0.04 7.75 7.76