============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 45.590 16.739 12.068 -99.200 -91.000 PHE 26 1.000 26.174 24.311 20.547 -99.200 -91.000 HIS 27 0.900 32.834 21.300 23.529 -99.200 -91.000 HIS 28 0.900 33.849 27.191 20.742 -99.200 -91.000 PHE 42 1.000 37.369 13.511 16.512 -99.200 -91.000 HIS 45 0.900 37.313 18.582 28.673 -99.200 -91.000 TYR 56 0.840 39.497 20.233 0.493 -99.200 -91.000 HIS 61 0.900 39.123 7.191 8.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zd0A1 SER 7 HA 0.07 -0.13 0.24 -0.75 4.49 3.92 2zd0A1 SER 7 HB2 0.06 -0.06 0.07 -0.04 3.95 3.98 2zd0A1 SER 7 HB3 0.09 -0.03 0.05 -0.04 3.93 4.00 2zd0A1 ASP 8 H 0.11 0.04 0.12 -0.55 8.40 8.11 2zd0A1 ASP 8 HA 0.09 0.07 0.47 -0.75 4.63 4.51 2zd0A1 ASP 8 HB2 0.07 -0.01 0.16 -0.04 2.71 2.89 2zd0A1 ASP 8 HB3 0.18 0.00 -0.03 -0.04 2.70 2.81 2zd0A1 PHE 9 H -0.28 0.18 0.25 -0.55 8.34 7.93 2zd0A1 PHE 9 HA -0.05 0.15 0.90 -0.75 4.62 4.87 2zd0A1 PHE 9 HB2 -0.04 -0.00 -0.23 -0.04 3.15 2.84 2zd0A1 PHE 9 HB3 -0.00 0.09 -0.31 -0.04 3.06 2.80 2zd0A1 PHE 9 HD2 -0.00 0.13 -0.23 -0.04 7.28 7.14 2zd0A1 PHE 9 HE2 0.00 -0.00 -0.10 -0.04 7.38 7.24 2zd0A1 PHE 9 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.20 2zd0A1 VAL 10 H 0.08 0.72 0.34 -0.55 8.24 8.83 2zd0A1 VAL 10 HA -0.08 0.24 1.06 -0.75 4.13 4.60 2zd0A1 VAL 10 HB -0.10 0.02 0.07 -0.04 2.12 2.07 2zd0A1 VAL 10 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 2zd0A1 VAL 10 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 2zd0A1 VAL 11 H 0.00 0.65 0.38 -0.55 8.24 8.72 2zd0A1 VAL 11 HA 0.10 0.26 1.12 -0.75 4.13 4.85 2zd0A1 VAL 11 HB 0.08 -0.07 0.20 -0.04 2.12 2.29 2zd0A1 VAL 11 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 2zd0A1 VAL 11 HG23 0.25 0.00 -0.16 -0.04 0.95 1.00 2zd0A1 ILE 12 H 0.05 0.76 0.31 -0.55 8.25 8.81 2zd0A1 ILE 12 HA 0.03 0.22 1.02 -0.75 4.18 4.70 2zd0A1 ILE 12 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 2zd0A1 ILE 12 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.27 2zd0A1 ILE 12 HG13 -0.00 -0.10 -0.68 -0.04 1.21 0.39 2zd0A1 ILE 12 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 2zd0A1 ILE 12 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.64 2zd0A1 LYS 13 H 0.11 0.69 0.28 -0.55 8.42 8.94 2zd0A1 LYS 13 HA 0.05 0.33 1.00 -0.75 4.32 4.94 2zd0A1 LYS 13 HB2 0.11 -0.02 -0.02 -0.04 1.87 1.90 2zd0A1 LYS 13 HB3 0.14 -0.11 0.15 -0.04 1.79 1.93 2zd0A1 LYS 13 HG2 0.02 0.10 -0.26 -0.04 1.46 1.28 2zd0A1 LYS 13 HG3 0.02 0.07 -0.16 -0.04 1.46 1.34 2zd0A1 LYS 13 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 2zd0A1 LYS 13 HD3 -0.05 -0.08 -0.08 -0.04 1.68 1.43 2zd0A1 LYS 13 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 2zd0A1 LYS 13 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.99 2zd0A1 ALA 14 H 0.02 0.63 0.13 -0.55 8.40 8.64 2zd0A1 ALA 14 HA 0.02 0.07 0.49 -0.75 4.34 4.17 2zd0A1 ALA 14 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 2zd0A1 LEU 15 H 0.02 0.73 0.40 -0.55 8.37 8.97 2zd0A1 LEU 15 HA 0.01 0.12 0.87 -0.75 4.35 4.59 2zd0A1 LEU 15 HB2 0.02 0.00 -0.16 -0.04 1.64 1.46 2zd0A1 LEU 15 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 2zd0A1 LEU 15 HG 0.06 0.01 -0.19 -0.04 1.64 1.49 2zd0A1 LEU 15 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.73 2zd0A1 LEU 15 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 2zd0A1 GLU 16 H 0.01 0.20 0.12 -0.55 8.60 8.38 2zd0A1 GLU 16 HA 0.00 0.13 0.44 -0.75 4.29 4.11 2zd0A1 GLU 16 HB2 -0.00 -0.01 0.20 -0.04 2.09 2.24 2zd0A1 GLU 16 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2zd0A1 GLU 16 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 2zd0A1 GLU 16 HG3 -0.01 0.35 -0.31 -0.04 2.34 2.33 2zd0A1 ASP 17 H -0.00 0.15 0.15 -0.55 8.40 8.15 2zd0A1 ASP 17 HA -0.00 -0.11 0.83 -0.75 4.63 4.59 2zd0A1 ASP 17 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 2zd0A1 ASP 17 HB3 -0.01 0.06 0.05 -0.04 2.70 2.77 2zd0A1 GLY 18 H -0.01 0.10 0.14 -0.55 8.43 8.11 2zd0A1 GLY 18 HA2 -0.02 -0.00 0.24 -0.51 4.01 3.72 2zd0A1 GLY 18 HA3 -0.02 0.02 0.28 -0.51 4.01 3.79 2zd0A1 VAL 19 H -0.01 0.40 -0.04 -0.55 8.24 8.03 2zd0A1 VAL 19 HA -0.02 0.20 0.77 -0.75 4.13 4.32 2zd0A1 VAL 19 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2zd0A1 VAL 19 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 2zd0A1 VAL 19 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 2zd0A1 ASN 20 H -0.05 0.56 0.29 -0.55 8.53 8.79 2zd0A1 ASN 20 HA -0.07 0.22 0.86 -0.75 4.76 5.01 2zd0A1 ASN 20 HB2 -0.10 -0.00 0.13 -0.04 2.88 2.87 2zd0A1 ASN 20 HB3 -0.15 -0.03 -0.15 -0.04 2.79 2.41 2zd0A1 ASN 20 HD21 -0.08 -0.02 -0.10 -0.04 7.03 6.80 2zd0A1 ASN 20 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.57 2zd0A1 VAL 21 H -0.06 0.90 0.24 -0.55 8.24 8.77 2zd0A1 VAL 21 HA -0.05 0.20 0.92 -0.75 4.13 4.44 2zd0A1 VAL 21 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 2zd0A1 VAL 21 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 2zd0A1 VAL 21 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 2zd0A1 ILE 22 H -0.08 0.66 0.25 -0.55 8.25 8.53 2zd0A1 ILE 22 HA -0.17 0.22 0.87 -0.75 4.18 4.35 2zd0A1 ILE 22 HB -0.12 -0.05 0.17 -0.04 1.89 1.85 2zd0A1 ILE 22 HG12 -0.40 -0.02 -0.15 -0.04 1.49 0.89 2zd0A1 ILE 22 HG13 -0.18 -0.09 -0.42 -0.04 1.21 0.48 2zd0A1 ILE 22 HG23 -0.30 -0.00 -0.17 -0.04 0.93 0.41 2zd0A1 ILE 22 HD13 -0.16 0.00 -0.13 -0.04 0.88 0.55 2zd0A1 GLY 23 H -0.11 0.62 0.38 -0.55 8.43 8.77 2zd0A1 GLY 23 HA2 -0.01 0.21 0.95 -0.51 4.01 4.65 2zd0A1 GLY 23 HA3 -0.16 -0.01 0.39 -0.51 4.01 3.72 2zd0A1 LEU 24 H 0.09 0.70 0.36 -0.55 8.37 8.97 2zd0A1 LEU 24 HA 0.15 0.16 0.91 -0.75 4.35 4.81 2zd0A1 LEU 24 HB2 0.12 -0.05 0.02 -0.04 1.64 1.68 2zd0A1 LEU 24 HB3 0.11 0.02 -0.03 -0.04 1.64 1.69 2zd0A1 LEU 24 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 2zd0A1 LEU 24 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 2zd0A1 LEU 24 HD23 0.10 -0.01 -0.32 -0.04 0.89 0.63 2zd0A1 THR 25 H 0.18 0.42 0.35 -0.55 8.28 8.68 2zd0A1 THR 25 HA 0.26 0.22 0.47 -0.75 4.39 4.59 2zd0A1 THR 25 HB 0.09 0.12 -0.00 -0.04 4.32 4.49 2zd0A1 THR 25 HG23 0.16 0.01 -0.01 -0.04 1.22 1.34 2zd0A1 ARG 26 H 0.10 0.45 0.16 -0.55 8.46 8.62 2zd0A1 ARG 26 HA 0.06 0.05 0.70 -0.75 4.34 4.40 2zd0A1 ARG 26 HB2 0.06 -0.10 -0.27 -0.04 1.90 1.55 2zd0A1 ARG 26 HB3 0.00 0.13 0.01 -0.04 1.80 1.91 2zd0A1 ARG 26 HG2 -0.00 -0.02 -0.22 -0.04 1.67 1.39 2zd0A1 ARG 26 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.59 2zd0A1 ARG 26 HD2 -0.05 0.15 -0.01 -0.04 3.22 3.26 2zd0A1 ARG 26 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.05 2zd0A1 GLY 27 H 0.03 0.20 0.16 -0.55 8.43 8.27 2zd0A1 GLY 27 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2zd0A1 GLY 27 HA3 0.02 0.15 0.82 -0.51 4.01 4.50 2zd0A1 ALA 28 H 0.01 0.11 0.13 -0.55 8.40 8.11 2zd0A1 ALA 28 HA 0.01 0.08 0.43 -0.75 4.34 4.10 2zd0A1 ALA 28 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2zd0A1 ASP 29 H 0.02 0.02 -0.20 -0.55 8.40 7.69 2zd0A1 ASP 29 HA 0.02 0.13 0.70 -0.75 4.63 4.73 2zd0A1 ASP 29 HB2 0.02 -0.03 0.01 -0.04 2.71 2.67 2zd0A1 ASP 29 HB3 0.02 0.02 -0.16 -0.04 2.70 2.54 2zd0A1 THR 30 H 0.03 0.17 0.09 -0.55 8.28 8.02 2zd0A1 THR 30 HA 0.06 0.27 0.99 -0.75 4.39 4.95 2zd0A1 THR 30 HB 0.04 -0.04 0.13 -0.04 4.32 4.40 2zd0A1 THR 30 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.13 2zd0A1 ARG 31 H 0.09 0.31 0.24 -0.55 8.46 8.54 2zd0A1 ARG 31 HA 0.06 0.13 0.63 -0.75 4.34 4.40 2zd0A1 ARG 31 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 2zd0A1 ARG 31 HB3 0.01 0.02 -0.24 -0.04 1.80 1.55 2zd0A1 ARG 31 HG2 0.04 -0.07 -0.15 -0.04 1.67 1.45 2zd0A1 ARG 31 HG3 -0.01 0.14 -0.47 -0.04 1.67 1.29 2zd0A1 ARG 31 HD2 -0.07 0.04 -0.06 -0.04 3.22 3.09 2zd0A1 ARG 31 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.02 2zd0A1 PHE 32 H 0.12 0.13 0.13 -0.55 8.34 8.17 2zd0A1 PHE 32 HA -0.01 0.26 1.12 -0.75 4.62 5.23 2zd0A1 PHE 32 HB2 -0.08 0.10 0.03 -0.04 3.15 3.16 2zd0A1 PHE 32 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.98 2zd0A1 PHE 32 HD2 -0.05 -0.08 -0.19 -0.04 7.28 6.92 2zd0A1 PHE 32 HE2 -0.05 -0.01 -0.15 -0.04 7.38 7.13 2zd0A1 PHE 32 HZ -0.04 0.01 -0.09 -0.04 7.32 7.17 2zd0A1 HIS 33 H -0.09 0.48 0.34 -0.55 8.41 8.58 2zd0A1 HIS 33 HA -0.05 0.19 0.88 -0.75 4.63 4.89 2zd0A1 HIS 33 HB2 0.04 -0.02 0.08 -0.04 3.26 3.33 2zd0A1 HIS 33 HB3 0.04 0.01 -0.01 -0.04 3.20 3.20 2zd0A1 HIS 33 HD2 0.11 -0.03 -0.31 -0.04 6.97 6.70 2zd0A1 HIS 33 HE1 0.06 -0.04 -0.10 -0.04 7.75 7.63 2zd0A1 HIS 34 H 0.08 0.20 0.21 -0.55 8.41 8.36 2zd0A1 HIS 34 HA 0.18 0.11 0.53 -0.75 4.63 4.70 2zd0A1 HIS 34 HB2 0.18 0.15 -0.18 -0.04 3.26 3.37 2zd0A1 HIS 34 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.01 2zd0A1 HIS 34 HD2 -0.01 -0.04 -0.25 -0.04 6.97 6.62 2zd0A1 HIS 34 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 2zd0A1 SER 35 H -0.45 0.25 0.10 -0.55 8.46 7.82 2zd0A1 SER 35 HA -0.23 0.28 0.87 -0.75 4.49 4.66 2zd0A1 SER 35 HB2 -0.59 -0.02 -0.10 -0.04 3.95 3.19 2zd0A1 SER 35 HB3 -0.26 -0.00 0.07 -0.04 3.93 3.69 2zd0A1 GLU 36 H -0.05 0.83 0.26 -0.55 8.60 9.10 2zd0A1 GLU 36 HA -0.02 0.12 0.94 -0.75 4.29 4.57 2zd0A1 GLU 36 HB2 0.26 -0.02 0.03 -0.04 2.09 2.32 2zd0A1 GLU 36 HB3 0.06 -0.01 0.13 -0.04 1.99 2.12 2zd0A1 GLU 36 HG2 0.06 -0.02 -0.06 -0.04 2.34 2.28 2zd0A1 GLU 36 HG3 0.04 0.07 -0.27 -0.04 2.34 2.14 2zd0A1 LYS 37 H -0.03 0.17 0.18 -0.55 8.42 8.19 2zd0A1 LYS 37 HA -0.04 0.39 0.85 -0.75 4.32 4.76 2zd0A1 LYS 37 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 2zd0A1 LYS 37 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.82 2zd0A1 LYS 37 HG2 -0.02 -0.10 -0.20 -0.04 1.46 1.11 2zd0A1 LYS 37 HG3 -0.03 0.11 -0.09 -0.04 1.46 1.41 2zd0A1 LYS 37 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 2zd0A1 LYS 37 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 2zd0A1 LYS 37 HE2 -0.04 0.08 -0.16 -0.04 2.99 2.84 2zd0A1 LYS 37 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.78 2zd0A1 LEU 38 H -0.02 0.74 0.27 -0.55 8.37 8.82 2zd0A1 LEU 38 HA -0.00 0.15 0.91 -0.75 4.35 4.65 2zd0A1 LEU 38 HB2 -0.00 -0.07 0.01 -0.04 1.64 1.54 2zd0A1 LEU 38 HB3 0.00 0.06 -0.03 -0.04 1.64 1.64 2zd0A1 LEU 38 HG -0.00 0.02 -0.37 -0.04 1.64 1.24 2zd0A1 LEU 38 HD13 0.01 0.02 -0.20 -0.04 0.93 0.71 2zd0A1 LEU 38 HD23 0.01 0.02 -0.28 -0.04 0.89 0.59 2zd0A1 ASP 39 H -0.00 0.17 0.13 -0.55 8.40 8.15 2zd0A1 ASP 39 HA -0.00 -0.08 1.01 -0.75 4.63 4.81 2zd0A1 ASP 39 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 2zd0A1 ASP 39 HB3 -0.00 0.02 0.13 -0.04 2.70 2.80 2zd0A1 LYS 40 H -0.00 -0.02 -0.09 -0.55 8.42 7.76 2zd0A1 LYS 40 HA 0.00 0.08 -0.09 -0.75 4.32 3.56 2zd0A1 LYS 40 HB2 -0.00 -0.14 -0.17 -0.04 1.87 1.52 2zd0A1 LYS 40 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.71 2zd0A1 LYS 40 HG2 0.00 -0.03 -0.45 -0.04 1.46 0.94 2zd0A1 LYS 40 HG3 -0.00 0.00 -0.17 -0.04 1.46 1.25 2zd0A1 LYS 40 HD2 -0.00 -0.04 -0.19 -0.04 1.69 1.41 2zd0A1 LYS 40 HD3 -0.00 0.07 -0.21 -0.04 1.68 1.50 2zd0A1 LYS 40 HE2 -0.00 0.10 -0.01 -0.04 2.99 3.03 2zd0A1 LYS 40 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2zd0A1 GLY 41 H 0.00 0.79 0.24 -0.55 8.43 8.92 2zd0A1 GLY 41 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 2zd0A1 GLY 41 HA3 -0.00 0.05 0.50 -0.51 4.01 4.04 2zd0A1 GLU 42 H 0.00 0.55 -0.23 -0.55 8.60 8.38 2zd0A1 GLU 42 HA 0.00 0.09 0.62 -0.75 4.29 4.25 2zd0A1 GLU 42 HB2 0.00 -0.01 0.12 -0.04 2.09 2.17 2zd0A1 GLU 42 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 2zd0A1 GLU 42 HG2 0.00 0.02 0.01 -0.04 2.34 2.32 2zd0A1 GLU 42 HG3 0.00 0.12 -0.10 -0.04 2.34 2.32 2zd0A1 VAL 43 H 0.01 0.17 0.21 -0.55 8.24 8.09 2zd0A1 VAL 43 HA 0.03 0.35 1.19 -0.75 4.13 4.95 2zd0A1 VAL 43 HB 0.01 -0.04 0.10 -0.04 2.12 2.16 2zd0A1 VAL 43 HG13 0.04 -0.01 -0.24 -0.04 0.97 0.72 2zd0A1 VAL 43 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 2zd0A1 LEU 44 H 0.02 0.67 0.31 -0.55 8.37 8.82 2zd0A1 LEU 44 HA 0.01 0.15 0.83 -0.75 4.35 4.58 2zd0A1 LEU 44 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.56 2zd0A1 LEU 44 HB3 0.01 -0.05 0.07 -0.04 1.64 1.62 2zd0A1 LEU 44 HG 0.00 0.03 -0.30 -0.04 1.64 1.34 2zd0A1 LEU 44 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2zd0A1 LEU 44 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2zd0A1 ILE 45 H -0.00 0.22 0.08 -0.55 8.25 8.00 2zd0A1 ILE 45 HA 0.07 0.34 1.05 -0.75 4.18 4.89 2zd0A1 ILE 45 HB -0.07 -0.02 0.15 -0.04 1.89 1.90 2zd0A1 ILE 45 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.41 2zd0A1 ILE 45 HG13 0.05 0.01 -0.09 -0.04 1.21 1.15 2zd0A1 ILE 45 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 2zd0A1 ILE 45 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.67 2zd0A1 ALA 46 H 0.06 0.65 0.22 -0.55 8.40 8.79 2zd0A1 ALA 46 HA -0.02 0.15 0.99 -0.75 4.34 4.71 2zd0A1 ALA 46 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.22 2zd0A1 GLN 47 H -0.01 0.12 0.13 -0.55 8.47 8.17 2zd0A1 GLN 47 HA 0.08 0.16 0.78 -0.75 4.36 4.62 2zd0A1 GLN 47 HB2 0.02 -0.12 0.05 -0.04 2.15 2.06 2zd0A1 GLN 47 HB3 0.08 0.29 -0.04 -0.04 2.02 2.30 2zd0A1 GLN 47 HG2 0.13 0.15 -0.13 -0.04 2.40 2.51 2zd0A1 GLN 47 HG3 -0.01 -0.11 -0.07 -0.04 2.39 2.16 2zd0A1 GLN 47 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.89 2zd0A1 GLN 47 HE22 0.05 0.13 -0.03 -0.04 7.69 7.80 2zd0A1 PHE 48 H 0.16 0.42 0.23 -0.55 8.34 8.60 2zd0A1 PHE 48 HA 0.06 0.14 0.76 -0.75 4.62 4.82 2zd0A1 PHE 48 HB2 0.03 -0.03 0.13 -0.04 3.15 3.24 2zd0A1 PHE 48 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 2zd0A1 PHE 48 HD2 0.03 0.08 -0.12 -0.04 7.28 7.22 2zd0A1 PHE 48 HE2 -0.00 -0.09 -0.27 -0.04 7.38 6.98 2zd0A1 PHE 48 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 2zd0A1 THR 49 H 0.19 0.45 0.27 -0.55 8.28 8.65 2zd0A1 THR 49 HA 0.08 0.25 0.85 -0.75 4.39 4.82 2zd0A1 THR 49 HB 0.07 -0.02 0.12 -0.04 4.32 4.45 2zd0A1 THR 49 HG23 0.06 0.10 -0.35 -0.04 1.22 0.99 2zd0A1 GLU 50 H -0.00 0.19 0.14 -0.55 8.60 8.38 2zd0A1 GLU 50 HA -0.10 0.11 0.52 -0.75 4.29 4.08 2zd0A1 GLU 50 HB2 -0.10 0.01 0.16 -0.04 2.09 2.12 2zd0A1 GLU 50 HB3 -0.36 -0.00 0.02 -0.04 1.99 1.61 2zd0A1 GLU 50 HG2 -0.39 0.02 0.06 -0.04 2.34 1.98 2zd0A1 GLU 50 HG3 -0.14 0.01 0.09 -0.04 2.34 2.26 2zd0A1 HIS 51 H 0.05 -0.08 -0.46 -0.55 8.41 7.37 2zd0A1 HIS 51 HA -0.03 0.30 0.96 -0.75 4.63 5.10 2zd0A1 HIS 51 HB2 -0.10 -0.02 -0.01 -0.04 3.26 3.09 2zd0A1 HIS 51 HB3 -0.27 0.02 0.03 -0.04 3.20 2.94 2zd0A1 HIS 51 HD2 -0.07 0.04 0.01 -0.04 6.97 6.91 2zd0A1 HIS 51 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 2zd0A1 THR 52 H 0.13 0.07 -0.05 -0.55 8.28 7.89 2zd0A1 THR 52 HA 0.29 0.42 0.99 -0.75 4.39 5.34 2zd0A1 THR 52 HB 0.17 -0.04 0.21 -0.04 4.32 4.61 2zd0A1 THR 52 HG23 0.15 -0.01 -0.06 -0.04 1.22 1.26 2zd0A1 SER 53 H 0.18 0.39 0.04 -0.55 8.46 8.52 2zd0A1 SER 53 HA 0.24 0.18 0.93 -0.75 4.49 5.08 2zd0A1 SER 53 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 2zd0A1 SER 53 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.91 2zd0A1 ALA 54 H 0.22 0.28 0.10 -0.55 8.40 8.46 2zd0A1 ALA 54 HA 0.33 0.15 0.64 -0.75 4.34 4.71 2zd0A1 ALA 54 HB3 0.11 0.02 -0.08 -0.04 1.41 1.42 2zd0A1 ILE 55 H 0.18 0.26 0.11 -0.55 8.25 8.25 2zd0A1 ILE 55 HA 0.02 0.35 1.03 -0.75 4.18 4.83 2zd0A1 ILE 55 HB -0.05 -0.03 -0.01 -0.04 1.89 1.75 2zd0A1 ILE 55 HG12 -0.09 0.02 -0.15 -0.04 1.49 1.23 2zd0A1 ILE 55 HG13 -0.08 -0.05 -0.62 -0.04 1.21 0.42 2zd0A1 ILE 55 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 2zd0A1 ILE 55 HD13 -0.56 0.02 -0.26 -0.04 0.88 0.04 2zd0A1 LYS 56 H -0.02 0.60 0.27 -0.55 8.42 8.71 2zd0A1 LYS 56 HA -0.00 0.14 0.89 -0.75 4.32 4.60 2zd0A1 LYS 56 HB2 0.00 -0.01 -0.06 -0.04 1.87 1.75 2zd0A1 LYS 56 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 2zd0A1 LYS 56 HG2 -0.03 0.07 -0.31 -0.04 1.46 1.14 2zd0A1 LYS 56 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.42 2zd0A1 LYS 56 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 2zd0A1 LYS 56 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.44 2zd0A1 LYS 56 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2zd0A1 LYS 56 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.93 2zd0A1 VAL 57 H -0.02 0.20 0.15 -0.55 8.24 8.02 2zd0A1 VAL 57 HA -0.04 0.33 1.06 -0.75 4.13 4.73 2zd0A1 VAL 57 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 2zd0A1 VAL 57 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.72 2zd0A1 VAL 57 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.72 2zd0A1 ARG 58 H -0.05 0.57 0.26 -0.55 8.46 8.70 2zd0A1 ARG 58 HA -0.03 0.10 0.76 -0.75 4.34 4.42 2zd0A1 ARG 58 HB2 -0.05 0.02 -0.08 -0.04 1.90 1.75 2zd0A1 ARG 58 HB3 -0.06 -0.01 0.12 -0.04 1.80 1.81 2zd0A1 ARG 58 HG2 -0.03 0.02 -0.21 -0.04 1.67 1.40 2zd0A1 ARG 58 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 2zd0A1 ARG 58 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.08 2zd0A1 ARG 58 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2zd0A1 GLY 59 H -0.02 0.11 0.07 -0.55 8.43 8.05 2zd0A1 GLY 59 HA2 -0.01 0.01 0.36 -0.51 4.01 3.87 2zd0A1 GLY 59 HA3 -0.01 0.19 0.75 -0.51 4.01 4.43 2zd0A1 LYS 60 H -0.00 0.12 0.08 -0.55 8.42 8.07 2zd0A1 LYS 60 HA 0.01 0.14 0.54 -0.75 4.32 4.25 2zd0A1 LYS 60 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 2zd0A1 LYS 60 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2zd0A1 LYS 60 HG2 0.02 0.04 -0.05 -0.04 1.46 1.44 2zd0A1 LYS 60 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2zd0A1 LYS 60 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2zd0A1 LYS 60 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2zd0A1 LYS 60 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2zd0A1 LYS 60 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2zd0A1 ALA 61 H 0.02 0.31 0.26 -0.55 8.40 8.45 2zd0A1 ALA 61 HA 0.05 0.17 0.93 -0.75 4.34 4.74 2zd0A1 ALA 61 HB3 0.02 -0.00 -0.24 -0.04 1.41 1.14 2zd0A1 TYR 62 H 0.17 0.67 0.29 -0.55 8.29 8.86 2zd0A1 TYR 62 HA 0.00 0.11 0.89 -0.75 4.56 4.81 2zd0A1 TYR 62 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 2zd0A1 TYR 62 HB3 0.00 0.01 0.17 -0.04 2.98 3.13 2zd0A1 TYR 62 HD2 0.01 -0.03 -0.08 -0.04 7.15 7.01 2zd0A1 TYR 62 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2zd0A1 ILE 63 H -0.33 0.18 0.14 -0.55 8.25 7.69 2zd0A1 ILE 63 HA -0.08 0.41 1.11 -0.75 4.18 4.87 2zd0A1 ILE 63 HB -0.10 -0.03 0.08 -0.04 1.89 1.79 2zd0A1 ILE 63 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.33 2zd0A1 ILE 63 HG13 -0.03 -0.14 -0.60 -0.04 1.21 0.40 2zd0A1 ILE 63 HG23 -0.06 0.00 -0.15 -0.04 0.93 0.69 2zd0A1 ILE 63 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 2zd0A1 GLN 64 H -0.06 0.70 0.41 -0.55 8.47 8.96 2zd0A1 GLN 64 HA -0.15 0.23 1.03 -0.75 4.36 4.72 2zd0A1 GLN 64 HB2 0.02 -0.04 0.14 -0.04 2.15 2.22 2zd0A1 GLN 64 HB3 -0.03 0.05 -0.05 -0.04 2.02 1.94 2zd0A1 GLN 64 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.29 2zd0A1 GLN 64 HG3 -0.13 -0.03 -0.23 -0.04 2.39 1.96 2zd0A1 GLN 64 HE21 0.18 0.00 -0.07 -0.04 6.97 7.04 2zd0A1 GLN 64 HE22 0.33 -0.01 -0.08 -0.04 7.69 7.89 2zd0A1 THR 65 H -0.09 0.72 0.32 -0.55 8.28 8.68 2zd0A1 THR 65 HA -0.18 0.27 0.84 -0.75 4.39 4.56 2zd0A1 THR 65 HB -0.16 -0.03 0.23 -0.04 4.32 4.31 2zd0A1 THR 65 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 2zd0A1 ARG 66 H -0.28 0.22 0.20 -0.55 8.46 8.05 2zd0A1 ARG 66 HA -0.15 0.10 0.53 -0.75 4.34 4.08 2zd0A1 ARG 66 HB2 -0.23 0.02 0.18 -0.04 1.90 1.82 2zd0A1 ARG 66 HB3 -0.35 -0.02 0.11 -0.04 1.80 1.50 2zd0A1 ARG 66 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.55 2zd0A1 ARG 66 HG3 -0.08 0.01 0.11 -0.04 1.67 1.67 2zd0A1 ARG 66 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2zd0A1 ARG 66 HD3 -0.08 0.01 0.04 -0.04 3.22 3.15 2zd0A1 HIS 67 H -0.21 0.00 -0.36 -0.55 8.41 7.30 2zd0A1 HIS 67 HA -0.03 0.17 0.69 -0.75 4.63 4.71 2zd0A1 HIS 67 HB2 -0.03 0.00 -0.01 -0.04 3.26 3.19 2zd0A1 HIS 67 HB3 -0.03 0.02 0.10 -0.04 3.20 3.26 2zd0A1 HIS 67 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 2zd0A1 HIS 67 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 2zd0A1 GLY 68 H -0.02 0.46 -0.21 -0.55 8.43 8.12 2zd0A1 GLY 68 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 2zd0A1 GLY 68 HA3 0.00 0.20 0.83 -0.51 4.01 4.53 2zd0A1 VAL 69 H -0.03 0.13 0.09 -0.55 8.24 7.87 2zd0A1 VAL 69 HA -0.18 0.35 0.79 -0.75 4.13 4.34 2zd0A1 VAL 69 HB -0.18 0.01 0.04 -0.04 2.12 1.96 2zd0A1 VAL 69 HG13 0.01 -0.00 0.08 -0.04 0.97 1.01 2zd0A1 VAL 69 HG23 -0.26 0.01 0.08 -0.04 0.95 0.74