============================================================================= 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 38.437 45.382 26.919 -99.200 -91.000 PHE 26 1.000 18.647 52.290 20.739 -99.200 -91.000 HIS 27 0.900 25.061 47.830 15.818 -99.200 -91.000 HIS 28 0.900 22.952 42.226 18.755 -99.200 -91.000 PHE 42 1.000 33.059 52.263 22.606 -99.200 -91.000 HIS 45 0.900 30.261 47.705 10.575 -99.200 -91.000 TYR 56 0.840 31.794 45.607 38.515 -99.200 -91.000 HIS 61 0.900 37.483 56.909 30.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zczE1 SER 7 HA 0.07 -0.07 0.19 -0.75 4.49 3.93 2zczE1 SER 7 HB2 0.07 -0.04 0.08 -0.04 3.95 4.01 2zczE1 SER 7 HB3 0.09 -0.03 -0.01 -0.04 3.93 3.94 2zczE1 ASP 8 H 0.17 0.10 0.18 -0.55 8.40 8.29 2zczE1 ASP 8 HA 0.14 0.30 1.12 -0.75 4.63 5.43 2zczE1 ASP 8 HB2 0.05 -0.00 0.02 -0.04 2.71 2.74 2zczE1 ASP 8 HB3 0.15 -0.01 0.00 -0.04 2.70 2.80 2zczE1 PHE 9 H -0.30 0.27 0.26 -0.55 8.34 8.02 2zczE1 PHE 9 HA -0.12 0.17 0.88 -0.75 4.62 4.80 2zczE1 PHE 9 HB2 -0.06 0.02 -0.31 -0.04 3.15 2.76 2zczE1 PHE 9 HB3 -0.02 0.03 -0.38 -0.04 3.06 2.65 2zczE1 PHE 9 HD2 -0.01 0.05 -0.32 -0.04 7.28 6.96 2zczE1 PHE 9 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 2zczE1 PHE 9 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 2zczE1 VAL 10 H 0.08 0.57 0.31 -0.55 8.24 8.66 2zczE1 VAL 10 HA -0.13 0.23 0.96 -0.75 4.13 4.43 2zczE1 VAL 10 HB -0.13 0.01 0.08 -0.04 2.12 2.03 2zczE1 VAL 10 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.72 2zczE1 VAL 10 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 2zczE1 VAL 11 H -0.02 0.69 0.41 -0.55 8.24 8.77 2zczE1 VAL 11 HA 0.09 0.24 1.11 -0.75 4.13 4.82 2zczE1 VAL 11 HB 0.06 -0.08 0.19 -0.04 2.12 2.26 2zczE1 VAL 11 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 2zczE1 VAL 11 HG23 0.25 0.00 -0.11 -0.04 0.95 1.06 2zczE1 ILE 12 H 0.04 0.68 0.32 -0.55 8.25 8.74 2zczE1 ILE 12 HA 0.02 0.26 1.09 -0.75 4.18 4.79 2zczE1 ILE 12 HB 0.00 -0.08 0.15 -0.04 1.89 1.92 2zczE1 ILE 12 HG12 -0.01 0.02 -0.32 -0.04 1.49 1.13 2zczE1 ILE 12 HG13 -0.03 -0.02 -0.15 -0.04 1.21 0.97 2zczE1 ILE 12 HG23 -0.00 -0.00 -0.25 -0.04 0.93 0.64 2zczE1 ILE 12 HD13 -0.04 0.05 -0.23 -0.04 0.88 0.62 2zczE1 LYS 13 H 0.11 0.72 0.31 -0.55 8.42 9.01 2zczE1 LYS 13 HA 0.05 0.32 1.03 -0.75 4.32 4.96 2zczE1 LYS 13 HB2 0.10 -0.02 -0.01 -0.04 1.87 1.90 2zczE1 LYS 13 HB3 0.17 -0.08 0.16 -0.04 1.79 1.99 2zczE1 LYS 13 HG2 0.03 -0.01 -0.39 -0.04 1.46 1.06 2zczE1 LYS 13 HG3 0.02 0.13 -0.18 -0.04 1.46 1.39 2zczE1 LYS 13 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2zczE1 LYS 13 HD3 -0.06 -0.07 -0.07 -0.04 1.68 1.44 2zczE1 LYS 13 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2zczE1 LYS 13 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2zczE1 ALA 14 H 0.02 0.68 0.18 -0.55 8.40 8.73 2zczE1 ALA 14 HA 0.02 0.09 0.57 -0.75 4.34 4.27 2zczE1 ALA 14 HB3 0.01 0.07 -0.06 -0.04 1.41 1.38 2zczE1 LEU 15 H 0.02 0.77 0.43 -0.55 8.37 9.05 2zczE1 LEU 15 HA 0.01 0.14 0.80 -0.75 4.35 4.55 2zczE1 LEU 15 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.42 2zczE1 LEU 15 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 2zczE1 LEU 15 HG 0.07 0.02 -0.07 -0.04 1.64 1.62 2zczE1 LEU 15 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 2zczE1 LEU 15 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 2zczE1 GLU 16 H 0.01 0.30 0.08 -0.55 8.60 8.44 2zczE1 GLU 16 HA 0.00 0.13 0.56 -0.75 4.29 4.23 2zczE1 GLU 16 HB2 0.00 -0.01 0.18 -0.04 2.09 2.23 2zczE1 GLU 16 HB3 0.01 0.03 -0.08 -0.04 1.99 1.90 2zczE1 GLU 16 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.22 2zczE1 GLU 16 HG3 0.00 0.40 -0.26 -0.04 2.34 2.44 2zczE1 ASP 17 H 0.00 0.15 0.17 -0.55 8.40 8.18 2zczE1 ASP 17 HA -0.00 -0.01 0.82 -0.75 4.63 4.69 2zczE1 ASP 17 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2zczE1 ASP 17 HB3 -0.00 0.06 0.11 -0.04 2.70 2.83 2zczE1 GLY 18 H -0.00 0.17 0.23 -0.55 8.43 8.28 2zczE1 GLY 18 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 2zczE1 GLY 18 HA3 -0.01 0.05 0.36 -0.51 4.01 3.91 2zczE1 VAL 19 H -0.01 0.24 -0.11 -0.55 8.24 7.81 2zczE1 VAL 19 HA -0.01 0.21 0.65 -0.75 4.13 4.22 2zczE1 VAL 19 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 2zczE1 VAL 19 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.67 2zczE1 VAL 19 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 2zczE1 ASN 20 H -0.03 0.48 0.33 -0.55 8.53 8.77 2zczE1 ASN 20 HA -0.05 0.30 0.92 -0.75 4.76 5.18 2zczE1 ASN 20 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.84 2zczE1 ASN 20 HB3 -0.09 -0.04 -0.13 -0.04 2.79 2.49 2zczE1 ASN 20 HD21 -0.03 -0.06 -0.16 -0.04 7.03 6.75 2zczE1 ASN 20 HD22 -0.03 0.10 -0.15 -0.04 7.74 7.63 2zczE1 VAL 21 H -0.07 0.69 0.27 -0.55 8.24 8.58 2zczE1 VAL 21 HA -0.08 0.29 1.04 -0.75 4.13 4.63 2zczE1 VAL 21 HB -0.03 -0.04 0.12 -0.04 2.12 2.12 2zczE1 VAL 21 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.70 2zczE1 VAL 21 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 2zczE1 ILE 22 H -0.16 0.76 0.34 -0.55 8.25 8.64 2zczE1 ILE 22 HA -0.22 0.28 1.13 -0.75 4.18 4.62 2zczE1 ILE 22 HB -0.46 -0.07 0.09 -0.04 1.89 1.41 2zczE1 ILE 22 HG12 -0.26 -0.02 -0.15 -0.04 1.49 1.02 2zczE1 ILE 22 HG13 -0.21 -0.03 -0.44 -0.04 1.21 0.48 2zczE1 ILE 22 HG23 -0.91 0.01 -0.17 -0.04 0.93 -0.18 2zczE1 ILE 22 HD13 -0.36 -0.00 -0.13 -0.04 0.88 0.35 2zczE1 GLY 23 H -0.26 0.61 0.41 -0.55 8.43 8.65 2zczE1 GLY 23 HA2 -0.12 0.22 1.01 -0.51 4.01 4.61 2zczE1 GLY 23 HA3 -0.32 0.01 0.39 -0.51 4.01 3.57 2zczE1 LEU 24 H 0.04 0.59 0.39 -0.55 8.37 8.85 2zczE1 LEU 24 HA 0.17 0.24 0.94 -0.75 4.35 4.95 2zczE1 LEU 24 HB2 0.11 0.02 0.11 -0.04 1.64 1.84 2zczE1 LEU 24 HB3 0.15 0.08 -0.08 -0.04 1.64 1.75 2zczE1 LEU 24 HG 0.35 -0.02 -0.24 -0.04 1.64 1.69 2zczE1 LEU 24 HD13 -0.14 -0.02 -0.41 -0.04 0.93 0.32 2zczE1 LEU 24 HD23 0.15 -0.00 -0.16 -0.04 0.89 0.84 2zczE1 THR 25 H 0.23 0.32 0.32 -0.55 8.28 8.61 2zczE1 THR 25 HA 0.26 0.28 0.42 -0.75 4.39 4.59 2zczE1 THR 25 HB 0.11 0.13 0.02 -0.04 4.32 4.54 2zczE1 THR 25 HG23 0.20 0.02 0.02 -0.04 1.22 1.41 2zczE1 ARG 26 H 0.09 0.32 0.10 -0.55 8.46 8.42 2zczE1 ARG 26 HA 0.06 0.05 0.67 -0.75 4.34 4.36 2zczE1 ARG 26 HB2 0.05 -0.09 -0.25 -0.04 1.90 1.57 2zczE1 ARG 26 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 2zczE1 ARG 26 HG2 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2zczE1 ARG 26 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2zczE1 ARG 26 HD2 -0.06 0.17 0.05 -0.04 3.22 3.34 2zczE1 ARG 26 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2zczE1 GLY 27 H 0.02 0.17 0.16 -0.55 8.43 8.24 2zczE1 GLY 27 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 2zczE1 GLY 27 HA3 0.01 0.14 0.88 -0.51 4.01 4.54 2zczE1 ALA 28 H 0.01 0.10 0.15 -0.55 8.40 8.11 2zczE1 ALA 28 HA 0.01 0.08 0.42 -0.75 4.34 4.10 2zczE1 ALA 28 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2zczE1 ASP 29 H 0.02 0.01 -0.17 -0.55 8.40 7.71 2zczE1 ASP 29 HA 0.02 0.15 0.79 -0.75 4.63 4.84 2zczE1 ASP 29 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.67 2zczE1 ASP 29 HB3 0.03 0.01 -0.13 -0.04 2.70 2.58 2zczE1 THR 30 H 0.03 0.19 0.06 -0.55 8.28 8.01 2zczE1 THR 30 HA 0.09 0.25 0.85 -0.75 4.39 4.82 2zczE1 THR 30 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 2zczE1 THR 30 HG23 0.10 -0.00 -0.11 -0.04 1.22 1.17 2zczE1 ARG 31 H 0.13 0.22 0.17 -0.55 8.46 8.42 2zczE1 ARG 31 HA -0.02 0.14 0.61 -0.75 4.34 4.32 2zczE1 ARG 31 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 2zczE1 ARG 31 HB3 0.01 0.04 -0.10 -0.04 1.80 1.71 2zczE1 ARG 31 HG2 0.09 -0.06 -0.14 -0.04 1.67 1.52 2zczE1 ARG 31 HG3 0.14 0.04 -0.33 -0.04 1.67 1.48 2zczE1 ARG 31 HD2 0.05 0.05 -0.06 -0.04 3.22 3.22 2zczE1 ARG 31 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.10 2zczE1 PHE 32 H 0.01 0.14 0.13 -0.55 8.34 8.06 2zczE1 PHE 32 HA -0.03 0.22 0.69 -0.75 4.62 4.75 2zczE1 PHE 32 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.19 2zczE1 PHE 32 HB3 -0.05 -0.00 -0.05 -0.04 3.06 2.92 2zczE1 PHE 32 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.03 2zczE1 PHE 32 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.25 2zczE1 PHE 32 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 2zczE1 HIS 33 H -0.14 0.63 0.39 -0.55 8.41 8.74 2zczE1 HIS 33 HA 0.11 0.19 0.92 -0.75 4.63 5.09 2zczE1 HIS 33 HB2 0.08 -0.02 0.10 -0.04 3.26 3.38 2zczE1 HIS 33 HB3 0.10 0.00 -0.04 -0.04 3.20 3.22 2zczE1 HIS 33 HD2 0.11 -0.02 -0.34 -0.04 6.97 6.67 2zczE1 HIS 33 HE1 0.04 -0.03 -0.12 -0.04 7.75 7.60 2zczE1 HIS 34 H -0.17 0.23 0.20 -0.55 8.41 8.12 2zczE1 HIS 34 HA 0.01 0.11 0.54 -0.75 4.63 4.54 2zczE1 HIS 34 HB2 0.14 0.16 -0.15 -0.04 3.26 3.38 2zczE1 HIS 34 HB3 -0.10 -0.10 -0.02 -0.04 3.20 2.94 2zczE1 HIS 34 HD2 -0.04 -0.04 -0.24 -0.04 6.97 6.61 2zczE1 HIS 34 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2zczE1 SER 35 H -0.50 0.26 0.13 -0.55 8.46 7.81 2zczE1 SER 35 HA -0.24 0.29 0.88 -0.75 4.49 4.67 2zczE1 SER 35 HB2 -0.15 -0.01 -0.06 -0.04 3.95 3.69 2zczE1 SER 35 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.80 2zczE1 GLU 36 H -0.13 0.83 0.30 -0.55 8.60 9.06 2zczE1 GLU 36 HA -0.08 0.12 0.88 -0.75 4.29 4.45 2zczE1 GLU 36 HB2 0.22 -0.02 -0.01 -0.04 2.09 2.24 2zczE1 GLU 36 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 2zczE1 GLU 36 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.27 2zczE1 GLU 36 HG3 0.03 0.10 -0.21 -0.04 2.34 2.21 2zczE1 LYS 37 H -0.04 0.14 0.14 -0.55 8.42 8.11 2zczE1 LYS 37 HA -0.03 0.31 0.81 -0.75 4.32 4.65 2zczE1 LYS 37 HB2 -0.03 0.00 0.01 -0.04 1.87 1.81 2zczE1 LYS 37 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 2zczE1 LYS 37 HG2 -0.01 -0.09 -0.34 -0.04 1.46 0.98 2zczE1 LYS 37 HG3 -0.02 0.11 -0.06 -0.04 1.46 1.46 2zczE1 LYS 37 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.63 2zczE1 LYS 37 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2zczE1 LYS 37 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2zczE1 LYS 37 HE3 -0.01 -0.12 -0.07 -0.04 2.99 2.75 2zczE1 LEU 38 H -0.01 0.84 0.27 -0.55 8.37 8.92 2zczE1 LEU 38 HA -0.00 0.15 0.90 -0.75 4.35 4.64 2zczE1 LEU 38 HB2 -0.00 -0.07 0.01 -0.04 1.64 1.54 2zczE1 LEU 38 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 2zczE1 LEU 38 HG -0.01 0.02 -0.34 -0.04 1.64 1.27 2zczE1 LEU 38 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 2zczE1 LEU 38 HD23 0.00 0.04 -0.28 -0.04 0.89 0.61 2zczE1 ASP 39 H -0.00 0.17 0.11 -0.55 8.40 8.14 2zczE1 ASP 39 HA -0.00 -0.04 1.02 -0.75 4.63 4.86 2zczE1 ASP 39 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 2zczE1 ASP 39 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 2zczE1 LYS 40 H 0.00 0.01 -0.07 -0.55 8.42 7.80 2zczE1 LYS 40 HA 0.00 0.09 -0.06 -0.75 4.32 3.60 2zczE1 LYS 40 HB2 0.00 -0.14 -0.11 -0.04 1.87 1.58 2zczE1 LYS 40 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 2zczE1 LYS 40 HG2 -0.00 0.09 -0.23 -0.04 1.46 1.28 2zczE1 LYS 40 HG3 0.00 0.06 -0.45 -0.04 1.46 1.03 2zczE1 LYS 40 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 2zczE1 LYS 40 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 2zczE1 LYS 40 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2zczE1 LYS 40 HE3 -0.00 0.14 0.02 -0.04 2.99 3.11 2zczE1 GLY 41 H 0.01 0.76 0.25 -0.55 8.43 8.90 2zczE1 GLY 41 HA2 -0.00 0.00 0.36 -0.51 4.01 3.86 2zczE1 GLY 41 HA3 -0.00 0.06 0.47 -0.51 4.01 4.02 2zczE1 GLU 42 H 0.00 0.49 -0.22 -0.55 8.60 8.33 2zczE1 GLU 42 HA 0.00 0.08 0.67 -0.75 4.29 4.29 2zczE1 GLU 42 HB2 0.00 -0.02 0.12 -0.04 2.09 2.16 2zczE1 GLU 42 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2zczE1 GLU 42 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2zczE1 GLU 42 HG3 0.00 0.11 -0.10 -0.04 2.34 2.31 2zczE1 VAL 43 H 0.01 0.18 0.24 -0.55 8.24 8.12 2zczE1 VAL 43 HA 0.03 0.35 1.13 -0.75 4.13 4.89 2zczE1 VAL 43 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2zczE1 VAL 43 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.72 2zczE1 VAL 43 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2zczE1 LEU 44 H 0.02 0.72 0.37 -0.55 8.37 8.93 2zczE1 LEU 44 HA 0.00 0.16 0.86 -0.75 4.35 4.62 2zczE1 LEU 44 HB2 0.00 0.02 -0.08 -0.04 1.64 1.55 2zczE1 LEU 44 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 2zczE1 LEU 44 HG -0.01 -0.00 -0.35 -0.04 1.64 1.24 2zczE1 LEU 44 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2zczE1 LEU 44 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 2zczE1 ILE 45 H -0.01 0.25 0.08 -0.55 8.25 8.01 2zczE1 ILE 45 HA 0.07 0.29 1.02 -0.75 4.18 4.80 2zczE1 ILE 45 HB -0.07 -0.01 0.15 -0.04 1.89 1.92 2zczE1 ILE 45 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 2zczE1 ILE 45 HG13 0.03 -0.04 -0.37 -0.04 1.21 0.79 2zczE1 ILE 45 HG23 -0.11 0.00 -0.13 -0.04 0.93 0.65 2zczE1 ILE 45 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 2zczE1 ALA 46 H 0.05 0.64 0.25 -0.55 8.40 8.79 2zczE1 ALA 46 HA -0.03 0.14 0.89 -0.75 4.34 4.58 2zczE1 ALA 46 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.22 2zczE1 GLN 47 H -0.02 0.11 0.14 -0.55 8.47 8.15 2zczE1 GLN 47 HA 0.06 0.11 0.87 -0.75 4.36 4.64 2zczE1 GLN 47 HB2 0.02 -0.11 0.02 -0.04 2.15 2.04 2zczE1 GLN 47 HB3 0.08 0.31 0.06 -0.04 2.02 2.42 2zczE1 GLN 47 HG2 0.10 0.04 -0.14 -0.04 2.40 2.35 2zczE1 GLN 47 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 2zczE1 GLN 47 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2zczE1 GLN 47 HE22 0.06 0.03 -0.13 -0.04 7.69 7.61 2zczE1 PHE 48 H 0.11 0.49 0.32 -0.55 8.34 8.70 2zczE1 PHE 48 HA 0.05 0.14 0.77 -0.75 4.62 4.83 2zczE1 PHE 48 HB2 0.03 -0.06 0.18 -0.04 3.15 3.25 2zczE1 PHE 48 HB3 0.03 0.08 0.11 -0.04 3.06 3.23 2zczE1 PHE 48 HD2 0.01 0.04 -0.15 -0.04 7.28 7.14 2zczE1 PHE 48 HE2 -0.02 -0.10 -0.28 -0.04 7.38 6.94 2zczE1 PHE 48 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 2zczE1 THR 49 H 0.21 0.63 0.30 -0.55 8.28 8.88 2zczE1 THR 49 HA 0.09 0.24 0.88 -0.75 4.39 4.85 2zczE1 THR 49 HB 0.09 -0.06 0.12 -0.04 4.32 4.44 2zczE1 THR 49 HG23 0.06 0.09 -0.38 -0.04 1.22 0.95 2zczE1 GLU 50 H 0.04 0.18 0.15 -0.55 8.60 8.42 2zczE1 GLU 50 HA -0.07 0.11 0.43 -0.75 4.29 4.01 2zczE1 GLU 50 HB2 -0.05 0.03 0.14 -0.04 2.09 2.16 2zczE1 GLU 50 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 2zczE1 GLU 50 HG2 -0.72 0.02 -0.20 -0.04 2.34 1.40 2zczE1 GLU 50 HG3 -0.20 0.02 0.06 -0.04 2.34 2.18 2zczE1 HIS 51 H 0.09 -0.03 -0.34 -0.55 8.41 7.58 2zczE1 HIS 51 HA -0.02 0.24 0.82 -0.75 4.63 4.91 2zczE1 HIS 51 HB2 -0.10 -0.02 -0.01 -0.04 3.26 3.09 2zczE1 HIS 51 HB3 -0.26 0.02 0.05 -0.04 3.20 2.96 2zczE1 HIS 51 HD2 -0.07 0.03 0.00 -0.04 6.97 6.88 2zczE1 HIS 51 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2zczE1 THR 52 H 0.13 0.12 -0.16 -0.55 8.28 7.82 2zczE1 THR 52 HA 0.27 0.37 1.01 -0.75 4.39 5.29 2zczE1 THR 52 HB 0.16 -0.03 0.16 -0.04 4.32 4.57 2zczE1 THR 52 HG23 0.14 -0.01 -0.05 -0.04 1.22 1.26 2zczE1 SER 53 H 0.19 0.45 0.17 -0.55 8.46 8.72 2zczE1 SER 53 HA 0.22 0.17 0.96 -0.75 4.49 5.08 2zczE1 SER 53 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2zczE1 SER 53 HB3 0.06 0.01 -0.06 -0.04 3.93 3.89 2zczE1 ALA 54 H 0.22 0.25 0.21 -0.55 8.40 8.53 2zczE1 ALA 54 HA 0.33 0.13 0.49 -0.75 4.34 4.53 2zczE1 ALA 54 HB3 0.10 0.02 -0.02 -0.04 1.41 1.48 2zczE1 ILE 55 H 0.17 0.26 0.11 -0.55 8.25 8.24 2zczE1 ILE 55 HA -0.04 0.30 0.98 -0.75 4.18 4.67 2zczE1 ILE 55 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 2zczE1 ILE 55 HG12 -0.12 0.02 -0.13 -0.04 1.49 1.22 2zczE1 ILE 55 HG13 -0.09 -0.13 -0.62 -0.04 1.21 0.33 2zczE1 ILE 55 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.57 2zczE1 ILE 55 HD13 -0.57 0.02 -0.25 -0.04 0.88 0.05 2zczE1 LYS 56 H -0.14 0.63 0.31 -0.55 8.42 8.68 2zczE1 LYS 56 HA -0.05 0.16 0.88 -0.75 4.32 4.55 2zczE1 LYS 56 HB2 -0.13 -0.02 -0.07 -0.04 1.87 1.61 2zczE1 LYS 56 HB3 -0.28 -0.05 0.03 -0.04 1.79 1.46 2zczE1 LYS 56 HG2 -0.08 0.05 -0.20 -0.04 1.46 1.19 2zczE1 LYS 56 HG3 -0.03 0.03 0.00 -0.04 1.46 1.42 2zczE1 LYS 56 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 2zczE1 LYS 56 HD3 -0.19 -0.04 -0.11 -0.04 1.68 1.30 2zczE1 LYS 56 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 2zczE1 LYS 56 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 2zczE1 VAL 57 H -0.04 0.26 0.16 -0.55 8.24 8.07 2zczE1 VAL 57 HA -0.06 0.35 1.06 -0.75 4.13 4.72 2zczE1 VAL 57 HB -0.03 -0.00 0.06 -0.04 2.12 2.11 2zczE1 VAL 57 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 2zczE1 VAL 57 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 2zczE1 ARG 58 H -0.05 0.55 0.31 -0.55 8.46 8.72 2zczE1 ARG 58 HA -0.02 0.18 0.89 -0.75 4.34 4.64 2zczE1 ARG 58 HB2 -0.03 -0.06 0.14 -0.04 1.90 1.92 2zczE1 ARG 58 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 2zczE1 ARG 58 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.59 2zczE1 ARG 58 HG3 -0.06 -0.07 -0.31 -0.04 1.67 1.18 2zczE1 ARG 58 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.00 2zczE1 ARG 58 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2zczE1 GLY 59 H -0.00 0.28 0.14 -0.55 8.43 8.30 2zczE1 GLY 59 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 2zczE1 GLY 59 HA3 -0.01 0.15 0.81 -0.51 4.01 4.45 2zczE1 LYS 60 H 0.00 0.12 0.02 -0.55 8.42 8.01 2zczE1 LYS 60 HA 0.01 -0.02 0.23 -0.75 4.32 3.79 2zczE1 LYS 60 HB2 0.01 0.02 -0.04 -0.04 1.87 1.82 2zczE1 LYS 60 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.74 2zczE1 LYS 60 HG2 0.03 -0.03 -0.22 -0.04 1.46 1.20 2zczE1 LYS 60 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 2zczE1 LYS 60 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2zczE1 LYS 60 HD3 0.01 0.06 -0.14 -0.04 1.68 1.57 2zczE1 LYS 60 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2zczE1 LYS 60 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2zczE1 ALA 61 H 0.02 -0.30 0.34 -0.55 8.40 7.91 2zczE1 ALA 61 HA 0.05 0.16 1.02 -0.75 4.34 4.81 2zczE1 ALA 61 HB3 0.01 0.04 -0.25 -0.04 1.41 1.18 2zczE1 TYR 62 H 0.15 0.71 0.35 -0.55 8.29 8.95 2zczE1 TYR 62 HA 0.00 0.07 1.01 -0.75 4.56 4.89 2zczE1 TYR 62 HB2 0.00 -0.08 0.12 -0.04 3.06 3.06 2zczE1 TYR 62 HB3 0.00 0.04 0.20 -0.04 2.98 3.18 2zczE1 TYR 62 HD2 0.00 -0.08 -0.08 -0.04 7.15 6.96 2zczE1 TYR 62 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.70 2zczE1 ILE 63 H -0.40 0.66 0.33 -0.55 8.25 8.29 2zczE1 ILE 63 HA -0.11 0.36 1.12 -0.75 4.18 4.80 2zczE1 ILE 63 HB -0.12 0.01 0.15 -0.04 1.89 1.89 2zczE1 ILE 63 HG12 -0.04 0.01 -0.13 -0.04 1.49 1.28 2zczE1 ILE 63 HG13 -0.05 -0.14 -0.55 -0.04 1.21 0.42 2zczE1 ILE 63 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.66 2zczE1 ILE 63 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 2zczE1 GLN 64 H -0.10 0.56 0.39 -0.55 8.47 8.78 2zczE1 GLN 64 HA -0.18 0.28 1.05 -0.75 4.36 4.75 2zczE1 GLN 64 HB2 -0.01 -0.08 0.12 -0.04 2.15 2.13 2zczE1 GLN 64 HB3 -0.05 0.07 0.01 -0.04 2.02 2.02 2zczE1 GLN 64 HG2 -0.06 0.02 -0.07 -0.04 2.40 2.25 2zczE1 GLN 64 HG3 -0.09 -0.06 -0.28 -0.04 2.39 1.93 2zczE1 GLN 64 HE21 0.16 0.00 -0.06 -0.04 6.97 7.03 2zczE1 GLN 64 HE22 0.33 -0.01 -0.08 -0.04 7.69 7.89 2zczE1 THR 65 H -0.11 0.69 0.33 -0.55 8.28 8.65 2zczE1 THR 65 HA -0.22 0.27 0.83 -0.75 4.39 4.51 2zczE1 THR 65 HB -0.20 -0.01 0.21 -0.04 4.32 4.28 2zczE1 THR 65 HG23 -0.08 0.02 -0.17 -0.04 1.22 0.95 2zczE1 ARG 66 H -0.28 0.22 0.20 -0.55 8.46 8.04 2zczE1 ARG 66 HA -0.13 0.09 0.49 -0.75 4.34 4.04 2zczE1 ARG 66 HB2 -0.23 -0.00 0.19 -0.04 1.90 1.82 2zczE1 ARG 66 HB3 -0.30 0.02 -0.01 -0.04 1.80 1.47 2zczE1 ARG 66 HG2 -0.04 0.02 0.11 -0.04 1.67 1.72 2zczE1 ARG 66 HG3 -0.09 0.02 0.08 -0.04 1.67 1.64 2zczE1 ARG 66 HD2 0.03 0.00 -0.03 -0.04 3.22 3.19 2zczE1 ARG 66 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2zczE1 HIS 67 H -0.26 -0.01 -0.38 -0.55 8.41 7.21 2zczE1 HIS 67 HA -0.03 0.17 0.64 -0.75 4.63 4.66 2zczE1 HIS 67 HB2 -0.03 -0.00 -0.06 -0.04 3.26 3.13 2zczE1 HIS 67 HB3 -0.03 0.02 0.08 -0.04 3.20 3.24 2zczE1 HIS 67 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 2zczE1 HIS 67 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 2zczE1 GLY 68 H -0.03 0.42 -0.19 -0.55 8.43 8.09 2zczE1 GLY 68 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2zczE1 GLY 68 HA3 0.01 0.19 0.95 -0.51 4.01 4.65 2zczE1 VAL 69 H -0.03 0.18 0.20 -0.55 8.24 8.04 2zczE1 VAL 69 HA -0.20 0.31 0.89 -0.75 4.13 4.38 2zczE1 VAL 69 HB -0.02 -0.02 0.12 -0.04 2.12 2.15 2zczE1 VAL 69 HG13 -0.19 -0.02 -0.23 -0.04 0.97 0.49 2zczE1 VAL 69 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 2zczE1 ILE 70 H -0.23 0.60 0.28 -0.55 8.25 8.36 2zczE1 ILE 70 HA -0.05 0.12 0.54 -0.75 4.18 4.04 2zczE1 ILE 70 HB -0.05 0.02 0.02 -0.04 1.89 1.84 2zczE1 ILE 70 HG12 -0.05 0.03 -0.26 -0.04 1.49 1.16 2zczE1 ILE 70 HG13 -0.11 0.02 0.11 -0.04 1.21 1.18 2zczE1 ILE 70 HG23 -0.02 0.02 0.04 -0.04 0.93 0.93 2zczE1 ILE 70 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 2zczE1 GLU 71 H -0.01 0.17 0.08 -0.55 8.60 8.30 2zczE1 GLU 71 HA 0.06 0.03 0.98 -0.75 4.29 4.61 2zczE1 GLU 71 HB2 0.31 -0.01 0.05 -0.04 2.09 2.40 2zczE1 GLU 71 HB3 0.10 0.03 0.08 -0.04 1.99 2.16 2zczE1 GLU 71 HG2 0.09 0.05 -0.25 -0.04 2.34 2.18 2zczE1 GLU 71 HG3 0.20 -0.17 0.07 -0.04 2.34 2.40 2zczE1 SER 72 H 0.12 0.04 -0.03 -0.55 8.46 8.05 2zczE1 SER 72 HA 0.05 -0.13 0.26 -0.75 4.49 3.91 2zczE1 SER 72 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2zczE1 SER 72 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 2zczE1 GLU 73 H 0.02 -0.56 0.21 -0.55 8.60 7.73 2zczE1 GLU 73 HA 0.01 0.25 0.49 -0.75 4.29 4.28 2zczE1 GLU 73 HB2 0.00 0.12 0.22 -0.04 2.09 2.39 2zczE1 GLU 73 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 2zczE1 GLU 73 HG2 -0.00 0.17 -0.05 -0.04 2.34 2.41 2zczE1 GLU 73 HG3 -0.02 -0.02 -0.10 -0.04 2.34 2.17 2zczE1 GLY 74 H 0.01 0.36 -0.04 -0.55 8.43 8.21 2zczE1 GLY 74 HA2 0.01 0.05 0.11 -0.51 4.01 3.67 2zczE1 GLY 74 HA3 0.01 0.08 0.13 -0.51 4.01 3.72