============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 2 1.000 8.774 -15.597 -5.601 -99.200 -91.000 TYR 6 0.840 13.203 -17.739 -7.737 -99.200 -91.000 PHE 8 1.000 2.832 -25.189 -7.714 -99.200 -91.000 PHE 22 1.000 9.884 -18.279 9.833 -99.200 -91.000 TYR 46 0.840 7.731 -6.881 1.735 -99.200 -91.000 PHE 57 1.000 2.071 -5.801 2.563 -99.200 -91.000 TYR 59 0.840 3.586 3.719 8.134 -99.200 -91.000 PHE 74 1.000 -4.656 4.147 -5.045 -99.200 -91.000 PHE 76 1.000 -5.389 -2.623 -7.397 -99.200 -91.000 TYR 92 0.840 -2.174 -18.357 3.408 -99.200 -91.000 HIS 95 0.900 -9.097 -13.161 -2.366 -99.200 -91.000 PHE 101 1.000 5.703 -18.346 -1.728 -99.200 -91.000 TYR 103 0.840 2.313 -15.169 -6.126 -99.200 -91.000 TYR 106 0.840 4.989 -1.674 -5.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zpnD1 THR 4 HA 0.10 0.04 0.18 -0.75 4.39 3.96 2zpnD1 THR 4 HB 0.10 -0.07 0.08 -0.04 4.32 4.39 2zpnD1 THR 4 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 2zpnD1 PHE 5 H 0.29 0.14 0.08 -0.55 8.34 8.30 2zpnD1 PHE 5 HA 0.12 0.12 0.40 -0.75 4.62 4.51 2zpnD1 PHE 5 HB2 0.05 0.05 0.09 -0.04 3.15 3.30 2zpnD1 PHE 5 HB3 0.19 -0.06 0.08 -0.04 3.06 3.23 2zpnD1 PHE 5 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 2zpnD1 PHE 5 HE2 -0.57 0.01 -0.08 -0.04 7.38 6.70 2zpnD1 PHE 5 HZ -0.53 0.02 -0.07 -0.04 7.32 6.70 2zpnD1 LYS 6 H 0.21 0.06 -0.10 -0.55 8.42 8.04 2zpnD1 LYS 6 HA 0.07 0.07 0.31 -0.75 4.32 4.02 2zpnD1 LYS 6 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.82 2zpnD1 LYS 6 HB3 0.01 0.02 0.05 -0.04 1.79 1.84 2zpnD1 LYS 6 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 2zpnD1 LYS 6 HG3 -0.10 -0.06 0.05 -0.04 1.46 1.30 2zpnD1 LYS 6 HD2 -0.98 -0.01 0.01 -0.04 1.69 0.68 2zpnD1 LYS 6 HD3 -0.23 0.04 0.00 -0.04 1.68 1.45 2zpnD1 LYS 6 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2zpnD1 LYS 6 HE3 -0.09 -0.05 0.02 -0.04 2.99 2.83 2zpnD1 SER 7 H 0.06 0.11 -0.62 -0.55 8.46 7.46 2zpnD1 SER 7 HA 0.02 0.08 0.60 -0.75 4.49 4.43 2zpnD1 SER 7 HB2 0.02 -0.10 0.01 -0.04 3.95 3.83 2zpnD1 SER 7 HB3 0.03 0.19 0.09 -0.04 3.93 4.19 2zpnD1 GLU 8 H 0.05 0.48 0.07 -0.55 8.60 8.66 2zpnD1 GLU 8 HA -0.09 -0.03 0.35 -0.75 4.29 3.76 2zpnD1 TYR 9 H 0.10 0.40 -0.23 -0.55 8.29 8.01 2zpnD1 TYR 9 HA -0.09 0.21 0.95 -0.75 4.56 4.87 2zpnD1 TYR 9 HB2 -0.37 -0.04 -0.08 -0.04 3.06 2.53 2zpnD1 TYR 9 HB3 -0.15 -0.02 0.02 -0.04 2.98 2.79 2zpnD1 TYR 9 HD2 -0.25 0.04 -0.02 -0.04 7.15 6.88 2zpnD1 TYR 9 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.70 2zpnD1 PRO 10 HA 0.09 0.18 0.68 -0.51 4.44 4.87 2zpnD1 PRO 10 HB2 0.08 -0.08 0.04 -0.04 2.28 2.29 2zpnD1 PRO 10 HB3 0.04 0.13 0.09 -0.04 2.02 2.24 2zpnD1 PRO 10 HG2 0.08 -0.19 0.12 -0.04 2.03 2.00 2zpnD1 PRO 10 HG3 0.04 0.09 0.08 -0.04 2.03 2.21 2zpnD1 PRO 10 HD2 0.10 0.07 0.24 -0.04 3.68 4.05 2zpnD1 PRO 10 HD3 -0.00 0.26 0.19 -0.04 3.65 4.06 2zpnD1 PHE 11 H 0.23 0.23 0.18 -0.55 8.34 8.43 2zpnD1 PHE 11 HA 0.09 0.06 0.36 -0.75 4.62 4.37 2zpnD1 PHE 11 HB2 0.05 0.08 0.18 -0.04 3.15 3.42 2zpnD1 PHE 11 HB3 0.04 -0.07 0.17 -0.04 3.06 3.16 2zpnD1 PHE 11 HD2 0.06 0.01 -0.12 -0.04 7.28 7.18 2zpnD1 PHE 11 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.23 2zpnD1 PHE 11 HZ 0.04 0.20 -0.20 -0.04 7.32 7.32 2zpnD1 GLU 12 H 0.31 0.13 -0.07 -0.55 8.60 8.43 2zpnD1 GLU 12 HA 0.23 0.05 0.32 -0.75 4.29 4.14 2zpnD1 LYS 13 H 0.09 0.35 -0.46 -0.55 8.42 7.84 2zpnD1 LYS 13 HA 0.06 0.02 0.45 -0.75 4.32 4.11 2zpnD1 ARG 14 H -0.00 0.42 0.02 -0.55 8.46 8.34 2zpnD1 ARG 14 HA 0.21 0.03 0.51 -0.75 4.34 4.34 2zpnD1 ARG 14 HB2 -0.03 -0.02 0.11 -0.04 1.90 1.92 2zpnD1 ARG 14 HB3 0.58 -0.04 0.00 -0.04 1.80 2.31 2zpnD1 ARG 14 HG2 -0.08 -0.03 -0.16 -0.04 1.67 1.36 2zpnD1 ARG 14 HG3 0.01 0.05 -0.26 -0.04 1.67 1.43 2zpnD1 ARG 14 HD2 0.28 -0.08 -0.10 -0.04 3.22 3.29 2zpnD1 ARG 14 HD3 -0.22 -0.02 -0.19 -0.04 3.22 2.76 2zpnD1 LYS 15 H -0.31 0.49 0.02 -0.55 8.42 8.07 2zpnD1 LYS 15 HA -0.25 0.18 0.30 -0.75 4.32 3.80 2zpnD1 ALA 16 H -0.01 0.18 -0.98 -0.55 8.40 7.04 2zpnD1 ALA 16 HA 0.01 0.02 0.43 -0.75 4.34 4.04 2zpnD1 ALA 16 HB3 0.04 0.09 0.14 -0.04 1.41 1.63 2zpnD1 GLU 17 H 0.07 0.34 0.10 -0.55 8.60 8.56 2zpnD1 GLU 17 HA 0.07 -0.02 0.35 -0.75 4.29 3.93 2zpnD1 GLU 17 HB2 0.30 0.12 0.19 -0.04 2.09 2.65 2zpnD1 GLU 17 HB3 0.25 -0.02 -0.06 -0.04 1.99 2.13 2zpnD1 GLU 17 HG2 0.11 -0.03 0.05 -0.04 2.34 2.42 2zpnD1 GLU 17 HG3 0.10 0.04 0.09 -0.04 2.34 2.53 2zpnD1 SER 18 H -0.18 0.51 -0.30 -0.55 8.46 7.94 2zpnD1 SER 18 HA -0.35 0.00 0.29 -0.75 4.49 3.68 2zpnD1 SER 18 HB2 -0.21 0.08 0.10 -0.04 3.95 3.87 2zpnD1 SER 18 HB3 -0.28 0.01 0.03 -0.04 3.93 3.66 2zpnD1 GLU 19 H -0.07 0.43 -0.03 -0.55 8.60 8.38 2zpnD1 GLU 19 HA -0.02 0.02 0.40 -0.75 4.29 3.93 2zpnD1 GLU 19 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 2zpnD1 GLU 19 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2zpnD1 GLU 19 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.31 2zpnD1 GLU 19 HG3 -0.04 0.16 0.17 -0.04 2.34 2.60 2zpnD1 ARG 20 H 0.00 0.55 -0.25 -0.55 8.46 8.20 2zpnD1 ARG 20 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 2zpnD1 ARG 20 HB2 0.04 0.09 0.13 -0.04 1.90 2.11 2zpnD1 ARG 20 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 2zpnD1 ARG 20 HG2 0.02 -0.04 0.01 -0.04 1.67 1.63 2zpnD1 ARG 20 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 2zpnD1 ARG 20 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2zpnD1 ARG 20 HD3 0.03 -0.01 -0.20 -0.04 3.22 3.00 2zpnD1 ILE 21 H 0.07 1.06 0.08 -0.55 8.25 8.90 2zpnD1 ILE 21 HA 0.35 -0.04 0.43 -0.75 4.18 4.16 2zpnD1 ILE 21 HB 0.08 0.16 0.09 -0.04 1.89 2.18 2zpnD1 ILE 21 HG12 0.25 -0.06 -0.04 -0.04 1.49 1.59 2zpnD1 ILE 21 HG13 0.14 0.08 0.01 -0.04 1.21 1.40 2zpnD1 ILE 21 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 2zpnD1 ILE 21 HD13 0.12 -0.03 -0.12 -0.04 0.88 0.82 2zpnD1 ALA 22 H 0.03 0.89 0.07 -0.55 8.40 8.84 2zpnD1 ALA 22 HA 0.02 0.04 0.41 -0.75 4.34 4.06 2zpnD1 ALA 22 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.43 2zpnD1 ASP 23 H 0.02 0.40 -0.46 -0.55 8.40 7.80 2zpnD1 ASP 23 HA -0.02 0.07 0.72 -0.75 4.63 4.66 2zpnD1 ASP 23 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 2zpnD1 ASP 23 HB3 -0.03 0.00 0.12 -0.04 2.70 2.76 2zpnD1 ARG 24 H -0.04 0.98 0.24 -0.55 8.46 9.09 2zpnD1 ARG 24 HA -0.27 -0.07 0.37 -0.75 4.34 3.61 2zpnD1 PHE 25 H 0.05 0.49 -0.70 -0.55 8.34 7.62 2zpnD1 PHE 25 HA -0.01 0.01 0.77 -0.75 4.62 4.63 2zpnD1 PHE 25 HB2 -0.02 0.15 -0.08 -0.04 3.15 3.16 2zpnD1 PHE 25 HB3 -0.01 -0.18 -0.12 -0.04 3.06 2.71 2zpnD1 PHE 25 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 2zpnD1 PHE 25 HE2 0.00 -0.05 -0.06 -0.04 7.38 7.23 2zpnD1 PHE 25 HZ 0.00 -0.05 -0.05 -0.04 7.32 7.18 2zpnD1 LYS 26 H 0.09 0.05 0.06 -0.55 8.42 8.07 2zpnD1 LYS 26 HA 0.02 0.19 0.47 -0.75 4.32 4.25 2zpnD1 ASN 27 H 0.05 0.05 -0.06 -0.55 8.53 8.02 2zpnD1 ASN 27 HA -0.02 0.33 0.96 -0.75 4.76 5.27 2zpnD1 ASN 27 HB2 0.00 -0.05 0.20 -0.04 2.88 2.99 2zpnD1 ASN 27 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.79 2zpnD1 ASN 27 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2zpnD1 ASN 27 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.64 2zpnD1 ARG 28 H -0.01 0.46 -0.17 -0.55 8.46 8.18 2zpnD1 ARG 28 HA -0.04 0.12 0.69 -0.75 4.34 4.35 2zpnD1 ARG 28 HB2 -0.06 0.07 -0.19 -0.04 1.90 1.68 2zpnD1 ARG 28 HB3 -0.13 -0.01 -0.26 -0.04 1.80 1.36 2zpnD1 ARG 28 HG2 0.03 -0.16 -0.52 -0.04 1.67 0.97 2zpnD1 ARG 28 HG3 -0.16 0.02 -0.22 -0.04 1.67 1.27 2zpnD1 ARG 28 HD2 -0.06 0.01 -0.32 -0.04 3.22 2.82 2zpnD1 ARG 28 HD3 -0.03 0.11 -0.00 -0.04 3.22 3.26 2zpnD1 ILE 29 H -0.05 0.92 0.19 -0.55 8.25 8.76 2zpnD1 ILE 29 HA -0.15 0.26 0.88 -0.75 4.18 4.41 2zpnD1 ILE 29 HB -0.02 -0.00 0.03 -0.04 1.89 1.86 2zpnD1 ILE 29 HG12 -0.05 -0.02 -0.23 -0.04 1.49 1.15 2zpnD1 ILE 29 HG13 -0.34 0.08 -0.12 -0.04 1.21 0.79 2zpnD1 ILE 29 HG23 0.15 0.00 -0.26 -0.04 0.93 0.78 2zpnD1 ILE 29 HD13 -0.09 -0.05 -0.37 -0.04 0.88 0.33 2zpnD1 PRO 30 HA 0.06 0.15 0.71 -0.51 4.44 4.85 2zpnD1 PRO 30 HB2 0.38 -0.05 0.00 -0.04 2.28 2.58 2zpnD1 PRO 30 HB3 0.09 0.02 0.02 -0.04 2.02 2.11 2zpnD1 PRO 30 HG2 0.14 -0.00 0.29 -0.04 2.03 2.41 2zpnD1 PRO 30 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 2zpnD1 PRO 30 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 2zpnD1 PRO 30 HD3 -0.04 0.28 0.11 -0.04 3.65 3.96 2zpnD1 VAL 31 H 0.06 0.85 0.44 -0.55 8.24 9.05 2zpnD1 VAL 31 HA -0.03 0.12 1.11 -0.75 4.13 4.59 2zpnD1 VAL 31 HB 0.10 -0.04 0.06 -0.04 2.12 2.20 2zpnD1 VAL 31 HG13 -0.12 0.04 -0.19 -0.04 0.97 0.65 2zpnD1 VAL 31 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 2zpnD1 ILE 32 H -0.25 0.55 0.23 -0.55 8.25 8.24 2zpnD1 ILE 32 HA -0.28 0.33 1.04 -0.75 4.18 4.51 2zpnD1 ILE 32 HB -0.68 -0.09 0.16 -0.04 1.89 1.24 2zpnD1 ILE 32 HG12 -0.97 -0.04 -0.24 -0.04 1.49 0.20 2zpnD1 ILE 32 HG13 -1.33 -0.06 -0.09 -0.04 1.21 -0.31 2zpnD1 ILE 32 HG23 -0.30 -0.02 -0.10 -0.04 0.93 0.47 2zpnD1 ILE 32 HD13 -1.44 0.03 -0.07 -0.04 0.88 -0.64 2zpnD1 CYS 33 H 0.17 0.65 0.23 -0.55 8.50 9.00 2zpnD1 CYS 33 HA 0.15 0.24 1.07 -0.75 4.58 5.28 2zpnD1 CYS 33 HB2 0.29 -0.05 -0.11 -0.04 2.97 3.06 2zpnD1 CYS 33 HB3 0.29 0.02 0.08 -0.04 2.97 3.33 2zpnD1 GLU 34 H 0.11 0.64 0.42 -0.55 8.60 9.23 2zpnD1 GLU 34 HA 0.10 0.26 1.04 -0.75 4.29 4.94 2zpnD1 GLU 34 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.05 2zpnD1 GLU 34 HB3 0.01 0.01 0.14 -0.04 1.99 2.11 2zpnD1 GLU 34 HG2 0.07 0.11 -0.38 -0.04 2.34 2.09 2zpnD1 GLU 34 HG3 0.10 0.06 -0.17 -0.04 2.34 2.28 2zpnD1 LYS 35 H -0.18 0.18 0.18 -0.55 8.42 8.04 2zpnD1 LYS 35 HA -1.06 0.18 0.83 -0.75 4.32 3.52 2zpnD1 LYS 35 HB2 -0.48 0.02 0.08 -0.04 1.87 1.46 2zpnD1 LYS 35 HB3 -0.20 -0.02 0.07 -0.04 1.79 1.60 2zpnD1 LYS 35 HG2 -0.22 0.09 -0.12 -0.04 1.46 1.17 2zpnD1 LYS 35 HG3 -0.37 -0.03 0.02 -0.04 1.46 1.04 2zpnD1 LYS 35 HD2 -0.03 0.09 -0.15 -0.04 1.69 1.56 2zpnD1 LYS 35 HD3 -0.01 -0.03 -0.21 -0.04 1.68 1.40 2zpnD1 LYS 35 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 2zpnD1 LYS 35 HE3 -0.06 -0.13 -0.10 -0.04 2.99 2.66 2zpnD1 ALA 36 H -0.29 0.48 0.30 -0.55 8.40 8.33 2zpnD1 ALA 36 HA -0.12 0.03 0.49 -0.75 4.34 3.99 2zpnD1 ALA 36 HB3 -0.16 -0.02 0.09 -0.04 1.41 1.28 2zpnD1 GLU 37 H -0.06 0.12 0.21 -0.55 8.60 8.33 2zpnD1 GLU 37 HA -0.05 0.13 0.30 -0.75 4.29 3.92 2zpnD1 LYS 38 H -0.06 -0.10 -0.53 -0.55 8.42 7.18 2zpnD1 LYS 38 HA -0.03 0.23 0.71 -0.75 4.32 4.47 2zpnD1 SER 39 H -0.07 0.63 -0.01 -0.55 8.46 8.46 2zpnD1 SER 39 HA -0.03 -0.08 0.50 -0.75 4.49 4.12 2zpnD1 SER 39 HB2 -0.09 -0.12 0.26 -0.04 3.95 3.96 2zpnD1 SER 39 HB3 -0.09 0.19 0.15 -0.04 3.93 4.14 2zpnD1 ASP 40 H -0.01 0.03 0.15 -0.55 8.40 8.03 2zpnD1 ASP 40 HA -0.01 0.24 0.69 -0.75 4.63 4.80 2zpnD1 ILE 41 H 0.01 -0.03 -0.39 -0.55 8.25 7.29 2zpnD1 ILE 41 HA 0.01 0.21 0.76 -0.75 4.18 4.40 2zpnD1 ILE 41 HB 0.05 0.13 0.00 -0.04 1.89 2.03 2zpnD1 ILE 41 HG12 0.05 -0.18 -0.07 -0.04 1.49 1.25 2zpnD1 ILE 41 HG13 0.19 0.23 -0.33 -0.04 1.21 1.25 2zpnD1 ILE 41 HG23 0.00 -0.04 -0.11 -0.04 0.93 0.74 2zpnD1 ILE 41 HD13 0.22 -0.01 -0.20 -0.04 0.88 0.84 2zpnD1 PRO 42 HA 0.03 -0.01 0.35 -0.51 4.44 4.30 2zpnD1 PRO 42 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 2zpnD1 PRO 42 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2zpnD1 PRO 42 HG2 -0.01 0.24 0.08 -0.04 2.03 2.30 2zpnD1 PRO 42 HG3 0.01 0.00 0.09 -0.04 2.03 2.08 2zpnD1 PRO 42 HD2 0.02 0.10 0.11 -0.04 3.68 3.86 2zpnD1 PRO 42 HD3 0.01 0.10 0.22 -0.04 3.65 3.94 2zpnD1 GLU 43 H 0.04 0.14 0.13 -0.55 8.60 8.38 2zpnD1 GLU 43 HA 0.19 0.16 0.98 -0.75 4.29 4.86 2zpnD1 GLU 43 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 2zpnD1 GLU 43 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 2zpnD1 GLU 43 HG2 0.07 0.18 -0.34 -0.04 2.34 2.21 2zpnD1 GLU 43 HG3 0.06 -0.08 0.05 -0.04 2.34 2.33 2zpnD1 ILE 44 H 0.17 0.16 0.08 -0.55 8.25 8.11 2zpnD1 ILE 44 HA 0.04 0.11 0.60 -0.75 4.18 4.17 2zpnD1 ILE 44 HB 0.03 -0.16 0.09 -0.04 1.89 1.81 2zpnD1 ILE 44 HG12 0.14 -0.04 0.09 -0.04 1.49 1.64 2zpnD1 ILE 44 HG13 0.13 0.10 -0.09 -0.04 1.21 1.30 2zpnD1 ILE 44 HG23 -0.00 0.03 -0.10 -0.04 0.93 0.81 2zpnD1 ILE 44 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 2zpnD1 ASP 45 H 0.02 0.13 0.15 -0.55 8.40 8.15 2zpnD1 ASP 45 HA 0.04 0.20 0.63 -0.75 4.63 4.75 2zpnD1 ASP 45 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 2zpnD1 ASP 45 HB3 0.02 0.03 0.07 -0.04 2.70 2.79 2zpnD1 LYS 46 H 0.02 0.04 -0.17 -0.55 8.42 7.75 2zpnD1 LYS 46 HA -0.07 0.06 0.67 -0.75 4.32 4.23 2zpnD1 ARG 47 H -0.09 0.09 0.19 -0.55 8.46 8.09 2zpnD1 ARG 47 HA 0.17 0.32 0.98 -0.75 4.34 5.07 2zpnD1 ARG 47 HB2 0.02 -0.08 0.03 -0.04 1.90 1.83 2zpnD1 ARG 47 HB3 0.07 0.09 -0.17 -0.04 1.80 1.75 2zpnD1 ARG 47 HG2 -0.00 0.08 0.03 -0.04 1.67 1.74 2zpnD1 ARG 47 HG3 -0.15 -0.05 -0.16 -0.04 1.67 1.28 2zpnD1 ARG 47 HD2 0.07 -0.12 -0.07 -0.04 3.22 3.06 2zpnD1 ARG 47 HD3 0.09 0.08 -0.07 -0.04 3.22 3.28 2zpnD1 LYS 48 H -0.28 0.05 0.12 -0.55 8.42 7.75 2zpnD1 LYS 48 HA -0.25 0.27 1.06 -0.75 4.32 4.65 2zpnD1 LYS 48 HB2 -0.21 -0.02 0.15 -0.04 1.87 1.76 2zpnD1 LYS 48 HB3 -0.22 0.05 0.01 -0.04 1.79 1.59 2zpnD1 LYS 48 HG2 -0.51 0.04 -0.07 -0.04 1.46 0.87 2zpnD1 LYS 48 HG3 -0.21 -0.14 -0.03 -0.04 1.46 1.03 2zpnD1 LYS 48 HD2 -0.08 0.00 0.02 -0.04 1.69 1.59 2zpnD1 LYS 48 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 2zpnD1 LYS 48 HE2 0.17 -0.00 -0.02 -0.04 2.99 3.09 2zpnD1 LYS 48 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 2zpnD1 TYR 49 H 0.07 0.93 0.37 -0.55 8.29 9.12 2zpnD1 TYR 49 HA -0.03 0.19 1.09 -0.75 4.56 5.05 2zpnD1 TYR 49 HB2 0.15 -0.02 -0.00 -0.04 3.06 3.15 2zpnD1 TYR 49 HB3 0.12 -0.00 -0.12 -0.04 2.98 2.93 2zpnD1 TYR 49 HD2 -0.00 0.01 -0.21 -0.04 7.15 6.91 2zpnD1 TYR 49 HE2 -0.06 0.07 -0.11 -0.04 6.85 6.71 2zpnD1 LEU 50 H 0.03 0.21 0.08 -0.55 8.37 8.15 2zpnD1 LEU 50 HA -0.05 0.19 0.70 -0.75 4.35 4.44 2zpnD1 LEU 50 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.48 2zpnD1 LEU 50 HB3 -0.15 -0.01 0.13 -0.04 1.64 1.57 2zpnD1 LEU 50 HG -0.40 -0.01 -0.17 -0.04 1.64 1.03 2zpnD1 LEU 50 HD13 -0.21 0.02 -0.16 -0.04 0.93 0.54 2zpnD1 LEU 50 HD23 -0.78 0.00 -0.07 -0.04 0.89 -0.01 2zpnD1 VAL 51 H 0.02 0.71 0.18 -0.55 8.24 8.60 2zpnD1 VAL 51 HA 0.05 0.29 1.20 -0.75 4.13 4.92 2zpnD1 VAL 51 HB 0.10 0.01 -0.02 -0.04 2.12 2.17 2zpnD1 VAL 51 HG13 0.27 -0.01 -0.29 -0.04 0.97 0.91 2zpnD1 VAL 51 HG23 0.01 0.05 -0.05 -0.04 0.95 0.93 2zpnD1 PRO 52 HA -0.01 0.23 0.51 -0.51 4.44 4.67 2zpnD1 PRO 52 HB2 0.02 -0.08 -0.04 -0.04 2.28 2.14 2zpnD1 PRO 52 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2zpnD1 PRO 52 HG2 0.02 0.04 0.06 -0.04 2.03 2.12 2zpnD1 PRO 52 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2zpnD1 PRO 52 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 2zpnD1 PRO 52 HD3 0.02 0.30 0.27 -0.04 3.65 4.20 2zpnD1 ALA 53 H -0.02 0.29 0.15 -0.55 8.40 8.28 2zpnD1 ALA 53 HA -0.03 0.09 0.34 -0.75 4.34 3.99 2zpnD1 ALA 53 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2zpnD1 ASP 54 H 0.00 0.12 -0.13 -0.55 8.40 7.84 2zpnD1 ASP 54 HA 0.01 0.09 0.54 -0.75 4.63 4.52 2zpnD1 ASP 54 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2zpnD1 ASP 54 HB3 0.01 0.03 0.17 -0.04 2.70 2.86 2zpnD1 LEU 55 H 0.02 0.48 -0.70 -0.55 8.37 7.62 2zpnD1 LEU 55 HA 0.04 0.05 0.56 -0.75 4.35 4.24 2zpnD1 LEU 55 HB2 0.06 -0.00 0.04 -0.04 1.64 1.69 2zpnD1 LEU 55 HB3 0.05 0.04 0.02 -0.04 1.64 1.72 2zpnD1 LEU 55 HG 0.13 0.09 -0.22 -0.04 1.64 1.59 2zpnD1 LEU 55 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.94 2zpnD1 LEU 55 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.01 2zpnD1 THR 56 H 0.05 0.08 0.17 -0.55 8.28 8.03 2zpnD1 THR 56 HA 0.03 0.33 0.73 -0.75 4.39 4.72 2zpnD1 THR 56 HB 0.03 0.17 0.12 -0.04 4.32 4.60 2zpnD1 THR 56 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 2zpnD1 VAL 57 H 0.02 0.67 0.14 -0.55 8.24 8.52 2zpnD1 VAL 57 HA 0.05 0.04 0.30 -0.75 4.13 3.76 2zpnD1 VAL 57 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 2zpnD1 VAL 57 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 2zpnD1 VAL 57 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.83 2zpnD1 GLY 58 H 0.05 0.77 0.07 -0.55 8.43 8.78 2zpnD1 GLY 58 HA2 0.07 0.03 0.38 -0.51 4.01 3.99 2zpnD1 GLY 58 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 2zpnD1 GLN 59 H 0.07 0.13 -0.28 -0.55 8.47 7.85 2zpnD1 GLN 59 HA 0.09 0.09 0.56 -0.75 4.36 4.34 2zpnD1 GLN 59 HB2 0.08 0.01 0.12 -0.04 2.15 2.32 2zpnD1 GLN 59 HB3 0.06 0.02 0.07 -0.04 2.02 2.14 2zpnD1 GLN 59 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 2zpnD1 GLN 59 HG3 0.02 -0.06 0.05 -0.04 2.39 2.36 2zpnD1 GLN 59 HE21 0.00 0.03 0.03 -0.04 6.97 7.00 2zpnD1 GLN 59 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2zpnD1 PHE 60 H 0.20 0.65 -0.13 -0.55 8.34 8.51 2zpnD1 PHE 60 HA -0.04 0.01 0.39 -0.75 4.62 4.22 2zpnD1 PHE 60 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 2zpnD1 PHE 60 HB3 -0.02 0.13 0.08 -0.04 3.06 3.21 2zpnD1 PHE 60 HD2 -0.07 0.00 -0.20 -0.04 7.28 6.97 2zpnD1 PHE 60 HE2 -0.16 -0.01 -0.15 -0.04 7.38 7.03 2zpnD1 PHE 60 HZ -0.37 0.00 -0.15 -0.04 7.32 6.76 2zpnD1 VAL 61 H 0.15 0.57 -0.17 -0.55 8.24 8.24 2zpnD1 VAL 61 HA 0.01 0.02 0.35 -0.75 4.13 3.76 2zpnD1 VAL 61 HB 0.09 0.10 0.06 -0.04 2.12 2.33 2zpnD1 VAL 61 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 2zpnD1 VAL 61 HG23 0.15 0.11 -0.06 -0.04 0.95 1.11 2zpnD1 TYR 62 H 0.13 0.36 -0.24 -0.55 8.29 7.99 2zpnD1 TYR 62 HA -0.06 0.03 0.40 -0.75 4.56 4.18 2zpnD1 TYR 62 HB2 -0.03 0.02 0.15 -0.04 3.06 3.16 2zpnD1 TYR 62 HB3 -0.04 0.16 0.19 -0.04 2.98 3.25 2zpnD1 TYR 62 HD2 -0.04 0.03 -0.02 -0.04 7.15 7.08 2zpnD1 TYR 62 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 2zpnD1 VAL 63 H -0.14 0.38 -0.37 -0.55 8.24 7.56 2zpnD1 VAL 63 HA -0.35 0.02 0.38 -0.75 4.13 3.42 2zpnD1 VAL 63 HB -0.51 0.20 0.15 -0.04 2.12 1.92 2zpnD1 VAL 63 HG13 -0.31 -0.01 -0.23 -0.04 0.97 0.38 2zpnD1 VAL 63 HG23 -0.10 0.02 0.02 -0.04 0.95 0.85 2zpnD1 ILE 64 H -0.43 0.43 -0.12 -0.55 8.25 7.58 2zpnD1 ILE 64 HA -0.37 0.02 0.33 -0.75 4.18 3.40 2zpnD1 ILE 64 HB -0.31 0.09 0.06 -0.04 1.89 1.69 2zpnD1 ILE 64 HG12 -0.68 0.29 0.07 -0.04 1.49 1.13 2zpnD1 ILE 64 HG13 -0.30 -0.05 -0.08 -0.04 1.21 0.73 2zpnD1 ILE 64 HG23 -0.68 -0.01 -0.14 -0.04 0.93 0.06 2zpnD1 ILE 64 HD13 -0.74 -0.02 -0.09 -0.04 0.88 -0.01 2zpnD1 ARG 65 H -0.25 0.56 -0.27 -0.55 8.46 7.95 2zpnD1 ARG 65 HA -0.18 -0.00 0.28 -0.75 4.34 3.68 2zpnD1 ARG 65 HB2 -0.12 0.04 0.07 -0.04 1.90 1.84 2zpnD1 ARG 65 HB3 -0.21 0.12 0.11 -0.04 1.80 1.77 2zpnD1 ARG 65 HG2 -0.11 -0.04 -0.22 -0.04 1.67 1.26 2zpnD1 ARG 65 HG3 -0.10 -0.02 -0.02 -0.04 1.67 1.49 2zpnD1 ARG 65 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2zpnD1 ARG 65 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2zpnD1 LYS 66 H -0.36 0.46 -0.17 -0.55 8.42 7.80 2zpnD1 LYS 66 HA -0.17 0.03 0.49 -0.75 4.32 3.91 2zpnD1 LYS 66 HB2 -0.32 0.10 0.11 -0.04 1.87 1.71 2zpnD1 LYS 66 HB3 -0.19 -0.06 0.06 -0.04 1.79 1.56 2zpnD1 LYS 66 HG2 -0.82 0.28 0.12 -0.04 1.46 1.00 2zpnD1 LYS 66 HG3 -0.52 -0.07 0.02 -0.04 1.46 0.86 2zpnD1 LYS 66 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.52 2zpnD1 LYS 66 HD3 -0.17 0.00 -0.07 -0.04 1.68 1.40 2zpnD1 LYS 66 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.79 2zpnD1 LYS 66 HE3 0.12 -0.04 -0.00 -0.04 2.99 3.03 2zpnD1 ARG 67 H -0.21 0.42 -0.23 -0.55 8.46 7.88 2zpnD1 ARG 67 HA -0.10 0.01 0.45 -0.75 4.34 3.95 2zpnD1 ARG 67 HB2 -0.18 0.17 0.17 -0.04 1.90 2.01 2zpnD1 ARG 67 HB3 -0.10 -0.06 -0.04 -0.04 1.80 1.56 2zpnD1 ARG 67 HG2 -0.09 -0.04 0.01 -0.04 1.67 1.51 2zpnD1 ARG 67 HG3 -0.09 -0.01 -0.05 -0.04 1.67 1.48 2zpnD1 ARG 67 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2zpnD1 ARG 67 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.16 2zpnD1 ILE 68 H -0.15 0.38 -0.29 -0.55 8.25 7.63 2zpnD1 ILE 68 HA -0.06 0.18 0.84 -0.75 4.18 4.38 2zpnD1 ILE 68 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 2zpnD1 ILE 68 HG12 -0.19 0.20 -0.03 -0.04 1.49 1.44 2zpnD1 ILE 68 HG13 -0.10 -0.00 -0.34 -0.04 1.21 0.73 2zpnD1 ILE 68 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 2zpnD1 ILE 68 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.56 2zpnD1 MET 69 H -0.09 0.23 -0.43 -0.55 8.47 7.62 2zpnD1 MET 69 HA -0.07 0.02 0.31 -0.75 4.52 4.03 2zpnD1 MET 69 HB2 -0.04 0.01 -0.09 -0.04 2.15 1.99 2zpnD1 MET 69 HB3 -0.04 0.06 -0.01 -0.04 2.03 2.01 2zpnD1 MET 69 HG2 -0.03 -0.00 -0.06 -0.04 2.63 2.49 2zpnD1 MET 69 HG3 -0.04 -0.02 -0.00 -0.04 2.56 2.46 2zpnD1 MET 69 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.02 2zpnD1 LEU 70 H -0.08 0.27 -0.06 -0.55 8.37 7.95 2zpnD1 LEU 70 HA -0.04 0.17 0.71 -0.75 4.35 4.44 2zpnD1 LEU 70 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.49 2zpnD1 LEU 70 HB3 -0.06 0.15 -0.21 -0.04 1.64 1.48 2zpnD1 LEU 70 HG -0.07 -0.06 -0.14 -0.04 1.64 1.33 2zpnD1 LEU 70 HD13 -0.08 -0.03 -0.31 -0.04 0.93 0.47 2zpnD1 LEU 70 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 2zpnD1 PRO 71 HA -0.02 0.08 0.36 -0.51 4.44 4.34 2zpnD1 PRO 71 HB2 -0.02 -0.20 0.06 -0.04 2.28 2.07 2zpnD1 PRO 71 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 2zpnD1 PRO 71 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 2zpnD1 PRO 71 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2zpnD1 PRO 71 HD2 -0.03 0.02 0.17 -0.04 3.68 3.80 2zpnD1 PRO 71 HD3 -0.03 0.32 0.31 -0.04 3.65 4.22 2zpnD1 PRO 72 HA -0.01 0.14 0.41 -0.51 4.44 4.47 2zpnD1 PRO 72 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 2zpnD1 PRO 72 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2zpnD1 PRO 72 HG2 -0.01 -0.08 0.11 -0.04 2.03 2.01 2zpnD1 PRO 72 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2zpnD1 PRO 72 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 2zpnD1 PRO 72 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2zpnD1 GLU 73 H -0.01 -0.01 -0.18 -0.55 8.60 7.85 2zpnD1 GLU 73 HA -0.00 0.01 0.33 -0.75 4.29 3.88 2zpnD1 LYS 74 H -0.02 -0.07 -0.18 -0.55 8.42 7.60 2zpnD1 LYS 74 HA -0.03 -0.04 0.36 -0.75 4.32 3.86 2zpnD1 ALA 75 H -0.13 0.12 0.22 -0.55 8.40 8.07 2zpnD1 ALA 75 HA -0.14 0.24 0.91 -0.75 4.34 4.60 2zpnD1 ALA 75 HB3 -0.17 0.01 0.02 -0.04 1.41 1.22 2zpnD1 ILE 76 H -0.23 0.20 0.15 -0.55 8.25 7.83 2zpnD1 ILE 76 HA -0.32 0.28 1.07 -0.75 4.18 4.45 2zpnD1 ILE 76 HB -0.12 0.02 -0.11 -0.04 1.89 1.64 2zpnD1 ILE 76 HG12 0.02 0.00 -0.16 -0.04 1.49 1.31 2zpnD1 ILE 76 HG13 0.02 0.04 0.05 -0.04 1.21 1.28 2zpnD1 ILE 76 HG23 -0.08 -0.01 -0.02 -0.04 0.93 0.78 2zpnD1 ILE 76 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 2zpnD1 PHE 77 H -0.03 0.70 0.37 -0.55 8.34 8.83 2zpnD1 PHE 77 HA 0.13 0.20 0.98 -0.75 4.62 5.18 2zpnD1 PHE 77 HB2 0.30 -0.11 -0.12 -0.04 3.15 3.18 2zpnD1 PHE 77 HB3 0.30 0.04 -0.01 -0.04 3.06 3.35 2zpnD1 PHE 77 HD2 0.10 -0.06 -0.22 -0.04 7.28 7.06 2zpnD1 PHE 77 HE2 0.06 0.02 -0.27 -0.04 7.38 7.15 2zpnD1 PHE 77 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 2zpnD1 ILE 78 H 0.32 0.20 0.16 -0.55 8.25 8.38 2zpnD1 ILE 78 HA 0.35 0.29 1.11 -0.75 4.18 5.18 2zpnD1 ILE 78 HB 0.17 -0.04 0.03 -0.04 1.89 2.01 2zpnD1 ILE 78 HG12 0.27 0.07 -0.12 -0.04 1.49 1.67 2zpnD1 ILE 78 HG13 0.20 -0.04 -0.31 -0.04 1.21 1.03 2zpnD1 ILE 78 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.72 2zpnD1 ILE 78 HD13 0.39 0.01 -0.21 -0.04 0.88 1.03 2zpnD1 PHE 79 H 0.36 0.70 0.38 -0.55 8.34 9.22 2zpnD1 PHE 79 HA 0.01 0.40 1.13 -0.75 4.62 5.40 2zpnD1 PHE 79 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 2zpnD1 PHE 79 HB3 0.01 -0.17 -0.17 -0.04 3.06 2.68 2zpnD1 PHE 79 HD2 0.05 -0.17 -0.57 -0.04 7.28 6.56 2zpnD1 PHE 79 HE2 0.03 0.01 -0.19 -0.04 7.38 7.19 2zpnD1 PHE 79 HZ -0.05 0.02 -0.14 -0.04 7.32 7.10 2zpnD1 VAL 80 H -0.10 0.75 0.16 -0.55 8.24 8.50 2zpnD1 VAL 80 HA -0.00 0.23 0.92 -0.75 4.13 4.53 2zpnD1 VAL 80 HB -0.23 0.02 0.16 -0.04 2.12 2.03 2zpnD1 VAL 80 HG13 -0.32 0.03 -0.08 -0.04 0.97 0.55 2zpnD1 VAL 80 HG23 -0.09 0.00 -0.17 -0.04 0.95 0.65 2zpnD1 ASN 81 H 0.05 0.21 0.05 -0.55 8.53 8.29 2zpnD1 ASN 81 HA 0.05 0.00 0.32 -0.75 4.76 4.38 2zpnD1 ASP 82 H 0.19 0.03 -0.20 -0.55 8.40 7.87 2zpnD1 ASP 82 HA 0.40 -0.05 0.22 -0.75 4.63 4.45 2zpnD1 ASP 82 HB2 0.05 0.31 -0.15 -0.04 2.71 2.88 2zpnD1 ASP 82 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 2zpnD1 THR 83 H -0.09 0.56 -0.70 -0.55 8.28 7.50 2zpnD1 THR 83 HA -0.19 0.12 0.89 -0.75 4.39 4.46 2zpnD1 THR 83 HB -0.18 0.17 0.10 -0.04 4.32 4.36 2zpnD1 THR 83 HG23 -0.13 -0.04 -0.25 -0.04 1.22 0.77 2zpnD1 LEU 84 H -0.31 0.16 0.09 -0.55 8.37 7.76 2zpnD1 LEU 84 HA -0.54 0.27 0.73 -0.75 4.35 4.06 2zpnD1 LEU 84 HB2 -0.53 -0.02 0.06 -0.04 1.64 1.11 2zpnD1 LEU 84 HB3 -0.25 -0.04 0.21 -0.04 1.64 1.51 2zpnD1 LEU 84 HG -0.17 0.08 -0.05 -0.04 1.64 1.46 2zpnD1 LEU 84 HD13 -0.23 0.05 -0.00 -0.04 0.93 0.70 2zpnD1 LEU 84 HD23 -0.25 -0.02 -0.01 -0.04 0.89 0.58 2zpnD1 PRO 85 HA -0.08 0.09 0.42 -0.51 4.44 4.36 2zpnD1 PRO 85 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.18 2zpnD1 PRO 85 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 2zpnD1 PRO 85 HG2 -0.04 -0.05 -0.11 -0.04 2.03 1.79 2zpnD1 PRO 85 HG3 -0.07 0.01 -0.09 -0.04 2.03 1.84 2zpnD1 PRO 85 HD2 -0.16 0.34 0.30 -0.04 3.68 4.12 2zpnD1 PRO 85 HD3 -0.18 0.21 0.15 -0.04 3.65 3.79 2zpnD1 PRO 86 HA -0.02 0.14 0.63 -0.51 4.44 4.69 2zpnD1 PRO 86 HB2 -0.01 -0.10 0.05 -0.04 2.28 2.18 2zpnD1 PRO 86 HB3 -0.02 0.12 0.12 -0.04 2.02 2.20 2zpnD1 PRO 86 HG2 -0.01 -0.11 0.12 -0.04 2.03 1.99 2zpnD1 PRO 86 HG3 -0.01 0.10 0.08 -0.04 2.03 2.15 2zpnD1 PRO 86 HD2 -0.03 0.09 0.22 -0.04 3.68 3.91 2zpnD1 PRO 86 HD3 -0.04 0.22 0.16 -0.04 3.65 3.95 2zpnD1 THR 87 H 0.01 0.23 0.17 -0.55 8.28 8.14 2zpnD1 THR 87 HA 0.03 0.05 0.28 -0.75 4.39 4.00 2zpnD1 THR 87 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 2zpnD1 THR 87 HG23 0.04 0.04 0.10 -0.04 1.22 1.36 2zpnD1 ALA 88 H 0.01 0.06 -0.54 -0.55 8.40 7.38 2zpnD1 ALA 88 HA 0.01 0.12 0.69 -0.75 4.34 4.42 2zpnD1 ALA 88 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2zpnD1 ALA 89 H 0.00 0.70 -0.11 -0.55 8.40 8.45 2zpnD1 ALA 89 HA 0.01 0.02 0.45 -0.75 4.34 4.06 2zpnD1 ALA 89 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2zpnD1 LEU 90 H 0.01 0.09 0.19 -0.55 8.37 8.12 2zpnD1 LEU 90 HA 0.01 0.27 0.70 -0.75 4.35 4.57 2zpnD1 LEU 90 HB2 0.01 -0.21 0.15 -0.04 1.64 1.55 2zpnD1 LEU 90 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 2zpnD1 LEU 90 HG 0.01 0.01 0.11 -0.04 1.64 1.73 2zpnD1 LEU 90 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2zpnD1 LEU 90 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 2zpnD1 MET 91 H 0.00 0.80 0.28 -0.55 8.47 9.01 2zpnD1 MET 91 HA -0.02 -0.00 0.26 -0.75 4.52 4.00 2zpnD1 MET 91 HB2 -0.01 0.18 0.15 -0.04 2.15 2.43 2zpnD1 MET 91 HB3 -0.02 -0.03 -0.05 -0.04 2.03 1.88 2zpnD1 MET 91 HG2 -0.01 0.23 -0.11 -0.04 2.63 2.70 2zpnD1 MET 91 HG3 -0.06 -0.03 -0.11 -0.04 2.56 2.33 2zpnD1 MET 91 HE3 -0.36 0.01 -0.13 -0.04 2.10 1.57 2zpnD1 SER 92 H 0.01 0.44 -0.15 -0.55 8.46 8.21 2zpnD1 SER 92 HA 0.01 0.09 0.41 -0.75 4.49 4.24 2zpnD1 SER 92 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.94 2zpnD1 SER 92 HB3 0.01 -0.11 0.06 -0.04 3.93 3.85 2zpnD1 ALA 93 H 0.03 0.10 -0.07 -0.55 8.40 7.91 2zpnD1 ALA 93 HA 0.04 0.02 0.33 -0.75 4.34 3.97 2zpnD1 ALA 93 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2zpnD1 ILE 94 H 0.06 0.39 -0.54 -0.55 8.25 7.61 2zpnD1 ILE 94 HA 0.17 0.03 0.41 -0.75 4.18 4.03 2zpnD1 ILE 94 HB 0.03 0.12 -0.03 -0.04 1.89 1.97 2zpnD1 ILE 94 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.32 2zpnD1 ILE 94 HG13 0.03 0.24 -0.20 -0.04 1.21 1.24 2zpnD1 ILE 94 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2zpnD1 ILE 94 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 2zpnD1 TYR 95 H 0.17 0.59 -0.07 -0.55 8.29 8.43 2zpnD1 TYR 95 HA 0.03 -0.01 0.39 -0.75 4.56 4.21 2zpnD1 TYR 95 HB2 -0.01 0.01 0.10 -0.04 3.06 3.13 2zpnD1 TYR 95 HB3 -0.00 0.09 0.25 -0.04 2.98 3.28 2zpnD1 TYR 95 HD2 -0.01 -0.03 -0.18 -0.04 7.15 6.89 2zpnD1 TYR 95 HE2 -0.03 0.06 -0.02 -0.04 6.85 6.83 2zpnD1 GLN 96 H 0.20 0.40 -0.05 -0.55 8.47 8.48 2zpnD1 GLN 96 HA 0.10 0.04 0.37 -0.75 4.36 4.12 2zpnD1 GLN 96 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 2zpnD1 GLN 96 HB3 0.04 -0.01 0.01 -0.04 2.02 2.01 2zpnD1 GLN 96 HG2 0.11 0.00 0.02 -0.04 2.40 2.49 2zpnD1 GLN 96 HG3 0.16 0.07 0.03 -0.04 2.39 2.60 2zpnD1 GLN 96 HE21 0.02 -0.06 -0.11 -0.04 6.97 6.79 2zpnD1 GLN 96 HE22 0.05 0.01 -0.36 -0.04 7.69 7.35 2zpnD1 GLU 97 H -0.02 0.44 -0.11 -0.55 8.60 8.36 2zpnD1 GLU 97 HA -0.19 0.02 0.38 -0.75 4.29 3.74 2zpnD1 GLU 97 HB2 -0.06 0.14 0.15 -0.04 2.09 2.28 2zpnD1 GLU 97 HB3 -0.68 -0.03 -0.00 -0.04 1.99 1.24 2zpnD1 GLU 97 HG2 -0.13 -0.03 0.06 -0.04 2.34 2.20 2zpnD1 GLU 97 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.26 2zpnD1 HIS 98 H -0.05 0.32 -0.44 -0.55 8.41 7.69 2zpnD1 HIS 98 HA -0.03 0.19 1.01 -0.75 4.63 5.06 2zpnD1 HIS 98 HB2 -0.02 0.12 0.01 -0.04 3.26 3.34 2zpnD1 HIS 98 HB3 -0.00 -0.13 0.11 -0.04 3.20 3.14 2zpnD1 HIS 98 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.82 2zpnD1 HIS 98 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2zpnD1 LYS 99 H -0.21 0.65 0.17 -0.55 8.42 8.48 2zpnD1 LYS 99 HA -0.14 -0.08 0.47 -0.75 4.32 3.82 2zpnD1 LYS 99 HB2 -0.50 -0.01 -0.02 -0.04 1.87 1.30 2zpnD1 LYS 99 HB3 -1.18 -0.00 0.12 -0.04 1.79 0.68 2zpnD1 LYS 99 HG2 -0.31 0.14 0.07 -0.04 1.46 1.31 2zpnD1 LYS 99 HG3 -0.18 -0.03 -0.25 -0.04 1.46 0.95 2zpnD1 LYS 99 HD2 -0.23 -0.02 -0.06 -0.04 1.69 1.35 2zpnD1 LYS 99 HD3 -1.03 -0.03 -0.07 -0.04 1.68 0.51 2zpnD1 LYS 99 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2zpnD1 LYS 99 HE3 -0.04 -0.04 -0.04 -0.04 2.99 2.82 2zpnD1 ASP 100 H 0.06 0.72 0.37 -0.55 8.40 9.00 2zpnD1 ASP 100 HA 0.11 0.15 0.63 -0.75 4.63 4.77 2zpnD1 ASP 100 HB2 0.46 0.04 0.14 -0.04 2.71 3.30 2zpnD1 ASP 100 HB3 0.37 -0.10 0.07 -0.04 2.70 3.00 2zpnD1 LYS 101 H 0.16 0.15 0.19 -0.55 8.42 8.36 2zpnD1 LYS 101 HA 0.10 0.21 0.49 -0.75 4.32 4.38 2zpnD1 LYS 101 HB2 0.16 -0.01 0.17 -0.04 1.87 2.15 2zpnD1 LYS 101 HB3 0.36 -0.02 -0.01 -0.04 1.79 2.09 2zpnD1 LYS 101 HG2 0.07 -0.02 0.04 -0.04 1.46 1.52 2zpnD1 LYS 101 HG3 0.11 0.04 0.11 -0.04 1.46 1.68 2zpnD1 LYS 101 HD2 0.05 -0.02 0.04 -0.04 1.69 1.71 2zpnD1 LYS 101 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 2zpnD1 LYS 101 HE2 0.06 -0.10 -0.19 -0.04 2.99 2.72 2zpnD1 LYS 101 HE3 0.03 0.05 -0.04 -0.04 2.99 2.99 2zpnD1 ASP 102 H 0.21 0.02 -0.22 -0.55 8.40 7.87 2zpnD1 ASP 102 HA -0.54 0.14 0.47 -0.75 4.63 3.94 2zpnD1 ASP 102 HB2 -0.37 -0.01 0.09 -0.04 2.71 2.37 2zpnD1 ASP 102 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.67 2zpnD1 GLY 103 H 0.00 0.32 -0.97 -0.55 8.43 7.24 2zpnD1 GLY 103 HA2 -0.07 0.11 0.24 -0.51 4.01 3.78 2zpnD1 GLY 103 HA3 -0.24 0.05 0.37 -0.51 4.01 3.68 2zpnD1 PHE 104 H 0.10 -0.10 -0.42 -0.55 8.34 7.36 2zpnD1 PHE 104 HA -0.02 0.38 0.87 -0.75 4.62 5.10 2zpnD1 PHE 104 HB2 -0.31 -0.13 -0.11 -0.04 3.15 2.55 2zpnD1 PHE 104 HB3 -0.44 -0.03 -0.04 -0.04 3.06 2.51 2zpnD1 PHE 104 HD2 -0.00 -0.01 -0.19 -0.04 7.28 7.04 2zpnD1 PHE 104 HE2 0.03 -0.06 -0.09 -0.04 7.38 7.22 2zpnD1 PHE 104 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 2zpnD1 LEU 105 H 0.03 0.46 0.27 -0.55 8.37 8.58 2zpnD1 LEU 105 HA 0.01 0.14 0.90 -0.75 4.35 4.65 2zpnD1 LEU 105 HB2 0.06 0.05 -0.05 -0.04 1.64 1.65 2zpnD1 LEU 105 HB3 0.04 0.01 0.11 -0.04 1.64 1.75 2zpnD1 LEU 105 HG -0.04 -0.04 -0.30 -0.04 1.64 1.21 2zpnD1 LEU 105 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 2zpnD1 LEU 105 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2zpnD1 TYR 106 H 0.23 0.18 0.09 -0.55 8.29 8.24 2zpnD1 TYR 106 HA 0.01 0.19 0.85 -0.75 4.56 4.85 2zpnD1 TYR 106 HB2 0.05 0.00 0.15 -0.04 3.06 3.22 2zpnD1 TYR 106 HB3 0.04 0.02 0.05 -0.04 2.98 3.05 2zpnD1 TYR 106 HD2 0.06 0.06 0.02 -0.04 7.15 7.25 2zpnD1 TYR 106 HE2 0.20 -0.09 -0.05 -0.04 6.85 6.87 2zpnD1 VAL 107 H 0.08 0.67 0.50 -0.55 8.24 8.94 2zpnD1 VAL 107 HA 0.09 0.29 1.00 -0.75 4.13 4.76 2zpnD1 VAL 107 HB 0.02 -0.05 -0.02 -0.04 2.12 2.03 2zpnD1 VAL 107 HG13 0.08 0.05 -0.06 -0.04 0.97 1.00 2zpnD1 VAL 107 HG23 -0.10 -0.00 -0.36 -0.04 0.95 0.45 2zpnD1 THR 108 H 0.16 0.45 0.38 -0.55 8.28 8.73 2zpnD1 THR 108 HA 0.05 0.44 1.17 -0.75 4.39 5.30 2zpnD1 THR 108 HB 0.03 -0.10 0.01 -0.04 4.32 4.23 2zpnD1 THR 108 HG23 -0.13 0.01 -0.17 -0.04 1.22 0.89 2zpnD1 TYR 109 H -0.21 0.59 0.44 -0.55 8.29 8.55 2zpnD1 TYR 109 HA 0.11 0.41 1.17 -0.75 4.56 5.50 2zpnD1 TYR 109 HB2 0.03 0.06 0.08 -0.04 3.06 3.20 2zpnD1 TYR 109 HB3 0.08 -0.05 -0.06 -0.04 2.98 2.91 2zpnD1 TYR 109 HD2 0.02 -0.02 -0.25 -0.04 7.15 6.85 2zpnD1 TYR 109 HE2 0.01 0.14 -0.16 -0.04 6.85 6.80 2zpnD1 SER 110 H 0.18 0.53 0.36 -0.55 8.46 8.98 2zpnD1 SER 110 HA 0.01 0.12 0.55 -0.75 4.49 4.42 2zpnD1 SER 110 HB2 -0.12 0.03 0.18 -0.04 3.95 3.99 2zpnD1 SER 110 HB3 -0.20 0.02 -0.26 -0.04 3.93 3.45 2zpnD1 GLY 111 H 0.02 -0.00 0.18 -0.55 8.43 8.09 2zpnD1 GLY 111 HA2 -0.27 0.23 0.91 -0.51 4.01 4.37 2zpnD1 GLY 111 HA3 -0.08 0.13 0.40 -0.51 4.01 3.95 2zpnD1 GLU 112 H 0.14 -0.05 0.03 -0.55 8.60 8.17 2zpnD1 GLU 112 HA 0.25 0.17 0.26 -0.75 4.29 4.21