============================================================================= 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 2.290 -6.297 -7.192 -99.200 -91.000 PHE 24 1.000 0.656 -3.312 4.101 -99.200 -91.000 HIS 43 0.900 -3.948 6.306 -1.597 -99.200 -91.000 TRP 44 1.040 -0.514 -0.153 -5.577 -99.200 -91.000 TRP6 44 1.020 0.136 -2.401 -5.765 -99.200 -91.000 PHE 46 1.000 5.042 -2.150 3.552 -99.200 -91.000 PHE 53 1.000 -2.866 -4.972 9.054 -99.200 -91.000 PHE 54 1.000 0.784 -2.251 12.049 -99.200 -91.000 HIS 63 0.900 -15.636 12.341 17.028 -99.200 -91.000 HIS 64 0.900 -16.473 13.430 9.880 -99.200 -91.000 HIS 65 0.900 -11.264 13.603 7.753 -99.200 -91.000 HIS 66 0.900 -9.886 18.624 12.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzlA9 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 2dzlA9 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 2dzlA9 SER 2 H -0.00 0.10 0.13 -0.55 8.46 8.15 2dzlA9 SER 2 HA -0.00 0.25 1.00 -0.75 4.49 4.98 2dzlA9 SER 2 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2dzlA9 SER 2 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2dzlA9 SER 3 H -0.00 0.24 0.21 -0.55 8.46 8.37 2dzlA9 SER 3 HA -0.00 0.20 0.77 -0.75 4.49 4.70 2dzlA9 SER 3 HB2 -0.00 0.05 -0.24 -0.04 3.95 3.71 2dzlA9 SER 3 HB3 -0.00 -0.04 -0.09 -0.04 3.93 3.76 2dzlA9 GLY 4 H -0.00 0.34 0.15 -0.55 8.43 8.37 2dzlA9 GLY 4 HA2 -0.00 0.03 0.51 -0.51 4.01 4.03 2dzlA9 GLY 4 HA3 -0.00 0.07 0.22 -0.51 4.01 3.79 2dzlA9 SER 5 H -0.00 0.03 0.09 -0.55 8.46 8.04 2dzlA9 SER 5 HA -0.00 0.28 0.96 -0.75 4.49 4.98 2dzlA9 SER 5 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 2dzlA9 SER 5 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2dzlA9 SER 6 H -0.00 -0.12 -0.06 -0.55 8.46 7.73 2dzlA9 SER 6 HA -0.00 0.14 0.42 -0.75 4.49 4.30 2dzlA9 SER 6 HB2 -0.00 0.11 -0.31 -0.04 3.95 3.71 2dzlA9 SER 6 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 2dzlA9 GLY 7 H -0.00 0.22 0.10 -0.55 8.43 8.20 2dzlA9 GLY 7 HA2 -0.00 0.10 0.76 -0.51 4.01 4.36 2dzlA9 GLY 7 HA3 -0.00 0.09 0.31 -0.51 4.01 3.89 2dzlA9 MET 8 H -0.00 0.12 0.12 -0.55 8.47 8.16 2dzlA9 MET 8 HA -0.00 -0.02 0.38 -0.75 4.52 4.12 2dzlA9 MET 8 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.24 2dzlA9 MET 8 HB3 -0.00 0.18 0.01 -0.04 2.03 2.17 2dzlA9 MET 8 HG2 -0.00 -0.04 0.16 -0.04 2.63 2.71 2dzlA9 MET 8 HG3 -0.00 0.02 0.11 -0.04 2.56 2.64 2dzlA9 MET 8 HE3 -0.00 0.01 0.05 -0.04 2.10 2.11 2dzlA9 SER 9 H -0.00 0.04 0.19 -0.55 8.46 8.14 2dzlA9 SER 9 HA -0.00 0.10 0.48 -0.75 4.49 4.31 2dzlA9 SER 9 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 2dzlA9 SER 9 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2dzlA9 VAL 10 H -0.01 0.16 0.24 -0.55 8.24 8.09 2dzlA9 VAL 10 HA -0.01 0.22 0.92 -0.75 4.13 4.51 2dzlA9 VAL 10 HB -0.01 -0.06 0.06 -0.04 2.12 2.08 2dzlA9 VAL 10 HG13 -0.00 0.06 -0.16 -0.04 0.97 0.83 2dzlA9 VAL 10 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.88 2dzlA9 ASN 11 H -0.01 0.31 0.13 -0.55 8.53 8.41 2dzlA9 ASN 11 HA -0.01 0.10 0.56 -0.75 4.76 4.65 2dzlA9 ASN 11 HB2 -0.01 0.05 -0.14 -0.04 2.88 2.74 2dzlA9 ASN 11 HB3 -0.01 -0.24 -0.06 -0.04 2.79 2.43 2dzlA9 ASN 11 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 2dzlA9 ASN 11 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2dzlA9 MET 12 H -0.02 0.15 0.17 -0.55 8.47 8.23 2dzlA9 MET 12 HA -0.01 0.24 0.84 -0.75 4.52 4.84 2dzlA9 MET 12 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 2dzlA9 MET 12 HB3 -0.02 0.01 0.11 -0.04 2.03 2.09 2dzlA9 MET 12 HG2 -0.01 -0.01 0.09 -0.04 2.63 2.66 2dzlA9 MET 12 HG3 -0.01 0.05 0.02 -0.04 2.56 2.59 2dzlA9 MET 12 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 2dzlA9 ASP 13 H -0.03 0.11 0.15 -0.55 8.40 8.07 2dzlA9 ASP 13 HA -0.06 0.12 0.36 -0.75 4.63 4.30 2dzlA9 ASP 13 HB2 -0.06 -0.08 0.15 -0.04 2.71 2.68 2dzlA9 ASP 13 HB3 -0.12 0.09 -0.01 -0.04 2.70 2.62 2dzlA9 GLU 14 H -0.02 0.03 -0.22 -0.55 8.60 7.85 2dzlA9 GLU 14 HA 0.05 0.08 0.30 -0.75 4.29 3.96 2dzlA9 GLU 14 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 2dzlA9 GLU 14 HB3 -0.02 0.08 -0.09 -0.04 1.99 1.92 2dzlA9 GLU 14 HG2 0.00 0.05 -0.05 -0.04 2.34 2.31 2dzlA9 GLU 14 HG3 0.07 0.00 0.02 -0.04 2.34 2.39 2dzlA9 LEU 15 H -0.02 0.11 -0.42 -0.55 8.37 7.49 2dzlA9 LEU 15 HA -0.04 0.01 0.33 -0.75 4.35 3.90 2dzlA9 LEU 15 HB2 -0.01 0.26 0.25 -0.04 1.64 2.10 2dzlA9 LEU 15 HB3 -0.01 -0.00 0.16 -0.04 1.64 1.75 2dzlA9 LEU 15 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 2dzlA9 LEU 15 HD13 -0.01 0.01 0.05 -0.04 0.93 0.93 2dzlA9 LEU 15 HD23 -0.00 0.00 0.04 -0.04 0.89 0.88 2dzlA9 ARG 16 H -0.00 0.61 0.00 -0.55 8.46 8.52 2dzlA9 ARG 16 HA 0.04 -0.02 0.33 -0.75 4.34 3.93 2dzlA9 ARG 16 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 2dzlA9 ARG 16 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 2dzlA9 ARG 16 HG2 0.05 -0.03 0.06 -0.04 1.67 1.71 2dzlA9 ARG 16 HG3 0.03 -0.01 0.02 -0.04 1.67 1.66 2dzlA9 ARG 16 HD2 0.07 0.05 -0.27 -0.04 3.22 3.03 2dzlA9 ARG 16 HD3 0.13 -0.07 -0.12 -0.04 3.22 3.12 2dzlA9 HIS 17 H 0.06 0.67 -0.12 -0.55 8.41 8.48 2dzlA9 HIS 17 HA 0.10 -0.05 0.38 -0.75 4.63 4.31 2dzlA9 HIS 17 HB2 -0.38 -0.05 0.10 -0.04 3.26 2.89 2dzlA9 HIS 17 HB3 -0.10 0.18 0.22 -0.04 3.20 3.46 2dzlA9 HIS 17 HD2 0.42 -0.13 -0.34 -0.04 6.97 6.87 2dzlA9 HIS 17 HE1 0.14 -0.01 -0.02 -0.04 7.75 7.82 2dzlA9 GLN 18 H -0.30 0.63 0.06 -0.55 8.47 8.32 2dzlA9 GLN 18 HA -0.31 -0.08 0.36 -0.75 4.36 3.57 2dzlA9 GLN 18 HB2 -0.22 0.08 0.14 -0.04 2.15 2.11 2dzlA9 GLN 18 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 2dzlA9 GLN 18 HG2 -0.08 -0.03 -0.00 -0.04 2.40 2.24 2dzlA9 GLN 18 HG3 -0.22 -0.04 0.04 -0.04 2.39 2.13 2dzlA9 GLN 18 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2dzlA9 GLN 18 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 2dzlA9 VAL 19 H 0.01 0.72 -0.06 -0.55 8.24 8.36 2dzlA9 VAL 19 HA 0.05 -0.05 0.37 -0.75 4.13 3.74 2dzlA9 VAL 19 HB 0.06 0.15 0.17 -0.04 2.12 2.47 2dzlA9 VAL 19 HG13 0.06 -0.03 -0.04 -0.04 0.97 0.92 2dzlA9 VAL 19 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2dzlA9 MET 20 H 0.16 0.94 0.03 -0.55 8.47 9.05 2dzlA9 MET 20 HA 0.35 -0.06 0.40 -0.75 4.52 4.45 2dzlA9 MET 20 HB2 0.31 0.25 0.28 -0.04 2.15 2.94 2dzlA9 MET 20 HB3 0.30 -0.09 0.06 -0.04 2.03 2.25 2dzlA9 MET 20 HG2 0.52 -0.08 0.06 -0.04 2.63 3.09 2dzlA9 MET 20 HG3 0.24 0.01 0.05 -0.04 2.56 2.81 2dzlA9 MET 20 HE3 0.47 -0.00 0.03 -0.04 2.10 2.56 2dzlA9 ILE 21 H 0.24 0.60 0.07 -0.55 8.25 8.62 2dzlA9 ILE 21 HA -0.03 -0.09 0.32 -0.75 4.18 3.63 2dzlA9 ILE 21 HB 0.13 0.16 0.15 -0.04 1.89 2.29 2dzlA9 ILE 21 HG12 -0.10 -0.09 -0.14 -0.04 1.49 1.12 2dzlA9 ILE 21 HG13 0.38 0.09 0.01 -0.04 1.21 1.64 2dzlA9 ILE 21 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 2dzlA9 ILE 21 HD13 0.31 -0.02 -0.03 -0.04 0.88 1.10 2dzlA9 ASN 22 H 0.08 0.70 -0.14 -0.55 8.53 8.62 2dzlA9 ASN 22 HA 0.04 -0.06 0.34 -0.75 4.76 4.32 2dzlA9 ASN 22 HB2 0.04 0.03 0.11 -0.04 2.88 3.01 2dzlA9 ASN 22 HB3 0.07 0.16 0.17 -0.04 2.79 3.15 2dzlA9 ASN 22 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 2dzlA9 ASN 22 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.67 2dzlA9 GLN 23 H 0.17 0.76 0.05 -0.55 8.47 8.90 2dzlA9 GLN 23 HA 0.14 -0.02 0.45 -0.75 4.36 4.18 2dzlA9 GLN 23 HB2 0.34 0.16 0.28 -0.04 2.15 2.90 2dzlA9 GLN 23 HB3 0.51 -0.08 0.05 -0.04 2.02 2.46 2dzlA9 GLN 23 HG2 0.10 -0.04 0.06 -0.04 2.40 2.48 2dzlA9 GLN 23 HG3 0.10 0.01 0.05 -0.04 2.39 2.52 2dzlA9 GLN 23 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2dzlA9 GLN 23 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 2dzlA9 PHE 24 H 0.31 0.73 0.09 -0.55 8.34 8.92 2dzlA9 PHE 24 HA -0.17 -0.04 0.36 -0.75 4.62 4.03 2dzlA9 PHE 24 HB2 -0.71 0.01 0.02 -0.04 3.15 2.44 2dzlA9 PHE 24 HB3 -0.36 0.07 0.10 -0.04 3.06 2.83 2dzlA9 PHE 24 HD2 -1.82 -0.02 -0.10 -0.04 7.28 5.30 2dzlA9 PHE 24 HE2 -0.46 0.08 -0.05 -0.04 7.38 6.92 2dzlA9 PHE 24 HZ -0.24 0.00 -0.60 -0.04 7.32 6.44 2dzlA9 VAL 25 H 0.06 0.89 -0.11 -0.55 8.24 8.54 2dzlA9 VAL 25 HA -0.09 -0.11 0.45 -0.75 4.13 3.63 2dzlA9 VAL 25 HB 0.01 0.13 0.12 -0.04 2.12 2.34 2dzlA9 VAL 25 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.73 2dzlA9 VAL 25 HG23 -0.02 0.00 0.12 -0.04 0.95 1.02 2dzlA9 LEU 26 H 0.05 0.43 -0.31 -0.55 8.37 7.98 2dzlA9 LEU 26 HA 0.02 0.03 0.58 -0.75 4.35 4.22 2dzlA9 LEU 26 HB2 0.07 0.08 0.33 -0.04 1.64 2.09 2dzlA9 LEU 26 HB3 0.05 -0.07 0.02 -0.04 1.64 1.59 2dzlA9 LEU 26 HG 0.03 0.04 0.00 -0.04 1.64 1.68 2dzlA9 LEU 26 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 2dzlA9 LEU 26 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2dzlA9 ALA 27 H 0.08 0.81 0.20 -0.55 8.40 8.94 2dzlA9 ALA 27 HA 0.07 -0.02 0.33 -0.75 4.34 3.96 2dzlA9 ALA 27 HB3 0.13 -0.02 0.01 -0.04 1.41 1.49 2dzlA9 ALA 28 H -0.22 0.62 -0.17 -0.55 8.40 8.08 2dzlA9 ALA 28 HA 0.00 0.04 0.51 -0.75 4.34 4.14 2dzlA9 ALA 28 HB3 -0.69 -0.05 0.06 -0.04 1.41 0.69 2dzlA9 GLY 29 H -0.11 0.14 0.03 -0.55 8.43 7.95 2dzlA9 GLY 29 HA2 -0.00 0.13 0.44 -0.51 4.01 4.06 2dzlA9 GLY 29 HA3 0.03 0.10 0.85 -0.51 4.01 4.48 2dzlA9 CYS 30 H -0.11 0.00 0.20 -0.55 8.50 8.05 2dzlA9 CYS 30 HA 0.01 0.22 0.90 -0.75 4.58 4.97 2dzlA9 CYS 30 HB2 -0.22 -0.01 0.04 -0.04 2.97 2.75 2dzlA9 CYS 30 HB3 -0.03 -0.19 0.15 -0.04 2.97 2.86 2dzlA9 ALA 31 H -0.01 0.09 0.14 -0.55 8.40 8.07 2dzlA9 ALA 31 HA -0.02 0.12 0.36 -0.75 4.34 4.06 2dzlA9 ALA 31 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.42 2dzlA9 ALA 32 H -0.02 0.10 0.18 -0.55 8.40 8.12 2dzlA9 ALA 32 HA -0.03 0.25 0.62 -0.75 4.34 4.43 2dzlA9 ALA 32 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2dzlA9 ASP 33 H -0.02 0.13 0.10 -0.55 8.40 8.05 2dzlA9 ASP 33 HA -0.03 0.07 0.30 -0.75 4.63 4.22 2dzlA9 ASP 33 HB2 -0.02 0.02 0.14 -0.04 2.71 2.80 2dzlA9 ASP 33 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 2dzlA9 GLN 34 H -0.06 0.01 -0.57 -0.55 8.47 7.30 2dzlA9 GLN 34 HA -0.10 0.03 0.25 -0.75 4.36 3.79 2dzlA9 GLN 34 HB2 -0.08 0.14 -0.15 -0.04 2.15 2.03 2dzlA9 GLN 34 HB3 -0.09 0.08 -0.11 -0.04 2.02 1.85 2dzlA9 GLN 34 HG2 -0.04 -0.10 -0.02 -0.04 2.40 2.20 2dzlA9 GLN 34 HG3 -0.02 0.06 0.01 -0.04 2.39 2.39 2dzlA9 GLN 34 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 2dzlA9 GLN 34 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 2dzlA9 ALA 35 H -0.12 0.36 -0.29 -0.55 8.40 7.81 2dzlA9 ALA 35 HA -0.35 -0.01 0.26 -0.75 4.34 3.48 2dzlA9 ALA 35 HB3 -0.12 0.05 0.11 -0.04 1.41 1.42 2dzlA9 LYS 36 H -0.17 0.27 -0.19 -0.55 8.42 7.78 2dzlA9 LYS 36 HA -0.51 -0.06 0.32 -0.75 4.32 3.32 2dzlA9 LYS 36 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.84 2dzlA9 LYS 36 HB3 -0.14 0.11 0.15 -0.04 1.79 1.86 2dzlA9 LYS 36 HG2 -0.21 0.01 -0.12 -0.04 1.46 1.10 2dzlA9 LYS 36 HG3 -0.16 -0.05 0.03 -0.04 1.46 1.24 2dzlA9 LYS 36 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 2dzlA9 LYS 36 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2dzlA9 LYS 36 HE2 0.16 -0.01 -0.02 -0.04 2.99 3.08 2dzlA9 LYS 36 HE3 0.34 -0.01 -0.02 -0.04 2.99 3.26 2dzlA9 GLN 37 H -0.22 0.39 -0.11 -0.55 8.47 7.98 2dzlA9 GLN 37 HA -0.26 -0.04 0.36 -0.75 4.36 3.66 2dzlA9 GLN 37 HB2 -0.16 0.02 0.16 -0.04 2.15 2.13 2dzlA9 GLN 37 HB3 -0.14 -0.02 0.03 -0.04 2.02 1.84 2dzlA9 GLN 37 HG2 -0.14 -0.07 0.05 -0.04 2.40 2.19 2dzlA9 GLN 37 HG3 -0.11 -0.01 -0.08 -0.04 2.39 2.15 2dzlA9 GLN 37 HE21 -0.06 -0.04 -0.07 -0.04 6.97 6.77 2dzlA9 GLN 37 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2dzlA9 LEU 38 H -0.26 0.59 0.03 -0.55 8.37 8.18 2dzlA9 LEU 38 HA -0.22 0.00 0.28 -0.75 4.35 3.66 2dzlA9 LEU 38 HB2 -0.31 0.07 -0.05 -0.04 1.64 1.31 2dzlA9 LEU 38 HB3 -0.37 -0.04 -0.10 -0.04 1.64 1.09 2dzlA9 LEU 38 HG -0.02 0.02 -0.03 -0.04 1.64 1.58 2dzlA9 LEU 38 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.81 2dzlA9 LEU 38 HD23 0.06 0.00 -0.09 -0.04 0.89 0.83 2dzlA9 LEU 39 H -0.72 0.96 -0.07 -0.55 8.37 7.99 2dzlA9 LEU 39 HA -0.65 -0.09 0.22 -0.75 4.35 3.08 2dzlA9 LEU 39 HB2 -0.90 0.26 0.03 -0.04 1.64 0.99 2dzlA9 LEU 39 HB3 -1.01 -0.08 -0.03 -0.04 1.64 0.48 2dzlA9 LEU 39 HG -1.40 0.02 -0.07 -0.04 1.64 0.15 2dzlA9 LEU 39 HD13 -0.29 -0.02 -0.14 -0.04 0.93 0.45 2dzlA9 LEU 39 HD23 -0.36 -0.01 -0.18 -0.04 0.89 0.30 2dzlA9 GLN 40 H -1.12 0.90 0.11 -0.55 8.47 7.81 2dzlA9 GLN 40 HA -1.26 -0.08 0.35 -0.75 4.36 2.61 2dzlA9 GLN 40 HB2 -0.72 0.26 0.18 -0.04 2.15 1.84 2dzlA9 GLN 40 HB3 -0.34 0.00 0.08 -0.04 2.02 1.72 2dzlA9 GLN 40 HG2 0.09 -0.04 0.04 -0.04 2.40 2.45 2dzlA9 GLN 40 HG3 0.03 -0.05 0.03 -0.04 2.39 2.36 2dzlA9 GLN 40 HE21 0.25 -0.02 -0.02 -0.04 6.97 7.15 2dzlA9 GLN 40 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 2dzlA9 ALA 41 H -0.37 1.11 0.05 -0.55 8.40 8.64 2dzlA9 ALA 41 HA -0.22 -0.05 0.39 -0.75 4.34 3.70 2dzlA9 ALA 41 HB3 -0.19 0.01 -0.00 -0.04 1.41 1.19 2dzlA9 ALA 42 H -0.39 0.49 -0.75 -0.55 8.40 7.20 2dzlA9 ALA 42 HA -0.45 0.15 0.87 -0.75 4.34 4.15 2dzlA9 ALA 42 HB3 -0.14 -0.05 0.09 -0.04 1.41 1.27 2dzlA9 HIS 43 H -0.42 0.73 -0.15 -0.55 8.41 8.03 2dzlA9 HIS 43 HA 0.16 0.05 0.38 -0.75 4.63 4.46 2dzlA9 HIS 43 HB2 0.09 -0.02 0.14 -0.04 3.26 3.44 2dzlA9 HIS 43 HB3 0.09 -0.04 0.13 -0.04 3.20 3.34 2dzlA9 HIS 43 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 2dzlA9 HIS 43 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2dzlA9 TRP 44 H -0.23 0.97 -0.50 -0.55 7.97 7.66 2dzlA9 TRP 44 HA -0.13 -0.13 0.02 -0.75 4.62 3.63 2dzlA9 TRP 44 HB2 0.00 0.29 0.09 -0.04 3.23 3.57 2dzlA9 TRP 44 HB3 -0.02 -0.10 0.15 -0.04 3.23 3.22 2dzlA9 TRP 44 HD1 -0.04 0.04 -0.35 -0.04 7.22 6.83 2dzlA9 TRP 44 HE1 -0.10 0.01 -0.03 -0.04 10.20 10.04 2dzlA9 TRP 44 HE3 -0.08 -0.02 0.00 -0.04 7.59 7.45 2dzlA9 TRP 44 HZ2 -0.25 0.01 -0.01 -0.04 7.44 7.14 2dzlA9 TRP 44 HZ3 -0.22 -0.02 -0.01 -0.04 7.13 6.84 2dzlA9 TRP 44 HH2 -1.15 -0.02 -0.02 -0.04 7.19 5.96 2dzlA9 GLN 45 H 0.09 0.79 -0.29 -0.55 8.47 8.51 2dzlA9 GLN 45 HA 0.20 0.12 0.68 -0.75 4.36 4.60 2dzlA9 GLN 45 HB2 0.20 0.12 0.28 -0.04 2.15 2.71 2dzlA9 GLN 45 HB3 0.17 -0.24 0.15 -0.04 2.02 2.06 2dzlA9 GLN 45 HG2 0.31 0.22 0.01 -0.04 2.40 2.90 2dzlA9 GLN 45 HG3 0.17 -0.07 0.02 -0.04 2.39 2.46 2dzlA9 GLN 45 HE21 0.09 -0.01 0.00 -0.04 6.97 7.01 2dzlA9 GLN 45 HE22 0.09 -0.05 0.01 -0.04 7.69 7.70 2dzlA9 PHE 46 H 0.31 0.46 -0.08 -0.55 8.34 8.47 2dzlA9 PHE 46 HA 0.23 0.03 0.22 -0.75 4.62 4.35 2dzlA9 PHE 46 HB2 0.16 0.10 0.13 -0.04 3.15 3.50 2dzlA9 PHE 46 HB3 0.17 -0.10 0.11 -0.04 3.06 3.20 2dzlA9 PHE 46 HD2 0.21 0.00 -0.18 -0.04 7.28 7.27 2dzlA9 PHE 46 HE2 0.04 0.06 0.01 -0.04 7.38 7.45 2dzlA9 PHE 46 HZ 0.06 0.02 -0.33 -0.04 7.32 7.03 2dzlA9 GLU 47 H 0.33 0.10 -0.15 -0.55 8.60 8.33 2dzlA9 GLU 47 HA 0.28 0.06 0.32 -0.75 4.29 4.20 2dzlA9 GLU 47 HB2 0.16 -0.05 0.08 -0.04 2.09 2.24 2dzlA9 GLU 47 HB3 0.14 0.07 -0.02 -0.04 1.99 2.13 2dzlA9 GLU 47 HG2 0.09 -0.04 0.05 -0.04 2.34 2.40 2dzlA9 GLU 47 HG3 0.08 0.03 0.03 -0.04 2.34 2.43 2dzlA9 THR 48 H 0.19 0.05 -0.14 -0.55 8.28 7.82 2dzlA9 THR 48 HA 0.15 0.02 0.41 -0.75 4.39 4.21 2dzlA9 THR 48 HB 0.16 0.06 0.20 -0.04 4.32 4.70 2dzlA9 THR 48 HG23 0.13 0.01 -0.07 -0.04 1.22 1.26 2dzlA9 ALA 49 H 0.15 0.80 0.03 -0.55 8.40 8.83 2dzlA9 ALA 49 HA 0.09 0.01 0.29 -0.75 4.34 3.96 2dzlA9 ALA 49 HB3 -0.08 -0.01 -0.18 -0.04 1.41 1.10 2dzlA9 LEU 50 H 0.45 1.04 -0.10 -0.55 8.37 9.22 2dzlA9 LEU 50 HA -0.19 -0.04 0.34 -0.75 4.35 3.70 2dzlA9 LEU 50 HB2 0.32 0.11 0.06 -0.04 1.64 2.09 2dzlA9 LEU 50 HB3 0.29 0.03 0.08 -0.04 1.64 1.99 2dzlA9 LEU 50 HG -0.22 0.02 -0.07 -0.04 1.64 1.33 2dzlA9 LEU 50 HD13 -1.41 -0.02 -0.02 -0.04 0.93 -0.57 2dzlA9 LEU 50 HD23 0.34 -0.02 -0.08 -0.04 0.89 1.09 2dzlA9 SER 51 H 0.26 0.73 0.07 -0.55 8.46 8.96 2dzlA9 SER 51 HA 0.36 -0.05 0.36 -0.75 4.49 4.41 2dzlA9 SER 51 HB2 0.16 0.08 0.20 -0.04 3.95 4.35 2dzlA9 SER 51 HB3 0.14 -0.08 0.04 -0.04 3.93 3.99 2dzlA9 THR 52 H 0.17 0.93 -0.14 -0.55 8.28 8.68 2dzlA9 THR 52 HA 0.10 -0.02 0.42 -0.75 4.39 4.12 2dzlA9 THR 52 HB 0.11 0.07 0.13 -0.04 4.32 4.60 2dzlA9 THR 52 HG23 0.05 -0.02 -0.09 -0.04 1.22 1.12 2dzlA9 PHE 53 H 0.23 1.02 0.16 -0.55 8.34 9.20 2dzlA9 PHE 53 HA -0.02 -0.02 0.33 -0.75 4.62 4.16 2dzlA9 PHE 53 HB2 0.01 -0.14 0.04 -0.04 3.15 3.01 2dzlA9 PHE 53 HB3 -0.16 0.12 0.15 -0.04 3.06 3.13 2dzlA9 PHE 53 HD2 -0.57 0.01 -0.04 -0.04 7.28 6.64 2dzlA9 PHE 53 HE2 -0.32 -0.01 -0.06 -0.04 7.38 6.94 2dzlA9 PHE 53 HZ -0.12 0.02 -0.14 -0.04 7.32 7.03 2dzlA9 PHE 54 H 0.08 0.68 -0.40 -0.55 8.34 8.15 2dzlA9 PHE 54 HA -0.45 0.02 0.37 -0.75 4.62 3.80 2dzlA9 PHE 54 HB2 0.01 0.17 0.19 -0.04 3.15 3.48 2dzlA9 PHE 54 HB3 -0.05 -0.08 -0.01 -0.04 3.06 2.88 2dzlA9 PHE 54 HD2 -0.03 -0.02 -0.20 -0.04 7.28 6.99 2dzlA9 PHE 54 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 2dzlA9 PHE 54 HZ 0.05 0.06 -0.09 -0.04 7.32 7.31 2dzlA9 GLN 55 H 0.15 0.63 0.13 -0.55 8.47 8.84 2dzlA9 GLN 55 HA 0.02 -0.08 0.34 -0.75 4.36 3.88 2dzlA9 GLN 55 HB2 0.03 -0.12 0.08 -0.04 2.15 2.10 2dzlA9 GLN 55 HB3 0.06 -0.06 0.15 -0.04 2.02 2.12 2dzlA9 GLN 55 HG2 0.08 0.29 0.34 -0.04 2.40 3.06 2dzlA9 GLN 55 HG3 0.04 0.03 -0.18 -0.04 2.39 2.25 2dzlA9 GLN 55 HE21 0.04 0.09 -0.06 -0.04 6.97 7.00 2dzlA9 GLN 55 HE22 0.06 -0.09 -0.06 -0.04 7.69 7.55 2dzlA9 GLU 56 H -0.03 0.42 -0.99 -0.55 8.60 7.44 2dzlA9 GLU 56 HA -0.02 0.13 0.79 -0.75 4.29 4.43 2dzlA9 GLU 56 HB2 -0.01 0.12 0.01 -0.04 2.09 2.17 2dzlA9 GLU 56 HB3 -0.02 -0.12 0.08 -0.04 1.99 1.89 2dzlA9 GLU 56 HG2 0.00 0.09 -0.12 -0.04 2.34 2.28 2dzlA9 GLU 56 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.17 2dzlA9 THR 57 H -0.05 0.14 -0.06 -0.55 8.28 7.77 2dzlA9 THR 57 HA -0.11 0.21 0.93 -0.75 4.39 4.67 2dzlA9 THR 57 HB -0.10 0.31 0.01 -0.04 4.32 4.50 2dzlA9 THR 57 HG23 -0.03 -0.07 -0.04 -0.04 1.22 1.03 2dzlA9 ASN 58 H -0.03 0.15 0.09 -0.55 8.53 8.19 2dzlA9 ASN 58 HA -0.02 0.05 0.32 -0.75 4.76 4.36 2dzlA9 ASN 58 HB2 -0.02 0.12 -0.39 -0.04 2.88 2.55 2dzlA9 ASN 58 HB3 -0.01 -0.07 -0.07 -0.04 2.79 2.60 2dzlA9 ASN 58 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2dzlA9 ASN 58 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 2dzlA9 ILE 59 H -0.02 0.07 0.14 -0.55 8.25 7.89 2dzlA9 ILE 59 HA -0.01 0.10 0.51 -0.75 4.18 4.04 2dzlA9 ILE 59 HB 0.00 -0.06 0.10 -0.04 1.89 1.90 2dzlA9 ILE 59 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.51 2dzlA9 ILE 59 HG13 -0.01 0.08 0.11 -0.04 1.21 1.36 2dzlA9 ILE 59 HG23 -0.00 0.00 0.04 -0.04 0.93 0.93 2dzlA9 ILE 59 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2dzlA9 PRO 60 HA -0.01 0.15 0.57 -0.51 4.44 4.64 2dzlA9 PRO 60 HB2 -0.03 0.09 -0.03 -0.04 2.28 2.28 2dzlA9 PRO 60 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2dzlA9 PRO 60 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.02 2dzlA9 PRO 60 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2dzlA9 PRO 60 HD2 0.00 0.01 0.22 -0.04 3.68 3.88 2dzlA9 PRO 60 HD3 -0.00 0.16 0.25 -0.04 3.65 4.02 2dzlA9 ASN 61 H 0.01 -0.01 -0.01 -0.55 8.53 7.97 2dzlA9 ASN 61 HA 0.03 -0.08 0.31 -0.75 4.76 4.26 2dzlA9 ASN 61 HB2 0.01 0.01 -0.21 -0.04 2.88 2.66 2dzlA9 ASN 61 HB3 0.02 0.34 0.02 -0.04 2.79 3.12 2dzlA9 ASN 61 HD21 0.03 0.10 -0.20 -0.04 7.03 6.93 2dzlA9 ASN 61 HD22 0.04 -0.06 -0.04 -0.04 7.74 7.64 2dzlA9 SER 62 H 0.05 0.07 0.06 -0.55 8.46 8.08 2dzlA9 SER 62 HA 0.07 0.01 0.29 -0.75 4.49 4.12 2dzlA9 SER 62 HB2 0.04 0.08 -0.36 -0.04 3.95 3.67 2dzlA9 SER 62 HB3 0.01 -0.06 0.21 -0.04 3.93 4.05 2dzlA9 HIS 63 H 0.17 0.12 -0.10 -0.55 8.41 8.06 2dzlA9 HIS 63 HA 0.04 0.11 0.32 -0.75 4.63 4.35 2dzlA9 HIS 63 HB2 0.03 -0.03 0.04 -0.04 3.26 3.26 2dzlA9 HIS 63 HB3 0.06 0.07 0.11 -0.04 3.20 3.40 2dzlA9 HIS 63 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 2dzlA9 HIS 63 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 2dzlA9 HIS 64 H -0.02 0.51 0.27 -0.55 8.41 8.62 2dzlA9 HIS 64 HA -0.26 0.06 0.34 -0.75 4.63 4.02 2dzlA9 HIS 64 HB2 -0.12 -0.03 -0.20 -0.04 3.26 2.86 2dzlA9 HIS 64 HB3 0.02 0.05 0.22 -0.04 3.20 3.45 2dzlA9 HIS 64 HD2 -0.16 0.04 0.04 -0.04 6.97 6.85 2dzlA9 HIS 64 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 2dzlA9 HIS 65 H -0.17 0.23 -0.19 -0.55 8.41 7.73 2dzlA9 HIS 65 HA 0.06 0.03 0.29 -0.75 4.63 4.26 2dzlA9 HIS 65 HB2 -0.04 0.19 0.17 -0.04 3.26 3.54 2dzlA9 HIS 65 HB3 0.14 -0.01 0.00 -0.04 3.20 3.29 2dzlA9 HIS 65 HD2 -0.33 0.04 -0.13 -0.04 6.97 6.51 2dzlA9 HIS 65 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.65 2dzlA9 HIS 66 H 0.28 0.80 0.12 -0.55 8.41 9.07 2dzlA9 HIS 66 HA 0.08 0.12 0.47 -0.75 4.63 4.55 2dzlA9 HIS 66 HB2 0.11 0.09 0.11 -0.04 3.26 3.53 2dzlA9 HIS 66 HB3 0.06 -0.04 0.06 -0.04 3.20 3.24 2dzlA9 HIS 66 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 2dzlA9 HIS 66 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65