============================================================================= 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. TRP 3 1.040 3.619 -2.624 2.662 -99.200 -91.000 TRP6 3 1.020 5.858 -1.947 2.388 -99.200 -91.000 TYR 10 0.840 -5.408 3.890 1.537 -99.200 -91.000 TYR 12 0.840 -2.313 -3.334 0.491 -99.200 -91.000 PHE 29 1.000 4.371 -1.913 -0.704 -99.200 -91.000 TRP 36 1.040 -1.161 0.270 -5.729 -99.200 -91.000 TRP6 36 1.020 -0.611 1.101 -3.596 -99.200 -91.000 PHE 48 1.000 0.968 3.855 0.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrpA2 ALA 1 HA -0.11 -0.02 0.20 -0.75 4.34 3.66 1zrpA2 ALA 1 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1zrpA2 LYS 2 H -0.29 0.14 0.11 -0.55 8.42 7.82 1zrpA2 LYS 2 HA -0.07 0.23 1.02 -0.75 4.32 4.74 1zrpA2 LYS 2 HB2 -0.13 0.02 0.02 -0.04 1.87 1.74 1zrpA2 LYS 2 HB3 -0.08 -0.03 -0.12 -0.04 1.79 1.51 1zrpA2 LYS 2 HG2 -0.10 0.00 0.16 -0.04 1.46 1.48 1zrpA2 LYS 2 HG3 -0.09 -0.00 -0.08 -0.04 1.46 1.25 1zrpA2 LYS 2 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 1zrpA2 LYS 2 HD3 -0.06 0.07 -0.04 -0.04 1.68 1.60 1zrpA2 LYS 2 HE2 -0.03 0.00 -0.20 -0.04 2.99 2.72 1zrpA2 LYS 2 HE3 -0.03 -0.06 -0.19 -0.04 2.99 2.66 1zrpA2 TRP 3 H 0.30 0.58 0.28 -0.55 7.97 8.59 1zrpA2 TRP 3 HA 0.00 0.31 1.02 -0.75 4.62 5.20 1zrpA2 TRP 3 HB2 0.52 -0.06 0.02 -0.04 3.23 3.66 1zrpA2 TRP 3 HB3 0.30 0.07 -0.15 -0.04 3.23 3.42 1zrpA2 TRP 3 HD1 0.05 0.01 -0.27 -0.04 7.22 6.97 1zrpA2 TRP 3 HE1 0.00 -0.07 -0.08 -0.04 10.20 10.02 1zrpA2 TRP 3 HE3 -0.25 0.20 -0.34 -0.04 7.59 7.16 1zrpA2 TRP 3 HZ2 -0.22 -0.05 -0.03 -0.04 7.44 7.09 1zrpA2 TRP 3 HZ3 -0.26 0.12 -0.03 -0.04 7.13 6.92 1zrpA2 TRP 3 HH2 -0.23 -0.01 -0.04 -0.04 7.19 6.86 1zrpA2 VAL 4 H 0.11 0.45 0.14 -0.55 8.24 8.38 1zrpA2 VAL 4 HA 0.03 0.14 0.89 -0.75 4.13 4.43 1zrpA2 VAL 4 HB -0.02 -0.02 -0.13 -0.04 2.12 1.91 1zrpA2 VAL 4 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1zrpA2 VAL 4 HG23 -0.04 0.06 -0.35 -0.04 0.95 0.59 1zrpA2 CYS 5 H -0.23 0.94 0.37 -0.55 8.50 9.03 1zrpA2 CYS 5 HA -0.51 0.30 0.57 -0.75 4.58 4.18 1zrpA2 CYS 5 HB2 -1.35 0.08 0.04 -0.04 2.97 1.71 1zrpA2 CYS 5 HB3 -0.21 -0.18 0.28 -0.04 2.97 2.83 1zrpA2 LYS 6 H -0.06 0.57 0.44 -0.55 8.42 8.82 1zrpA2 LYS 6 HA -0.02 0.06 0.22 -0.75 4.32 3.81 1zrpA2 LYS 6 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 1zrpA2 LYS 6 HB3 0.01 0.01 -0.08 -0.04 1.79 1.70 1zrpA2 LYS 6 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1zrpA2 LYS 6 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 1zrpA2 LYS 6 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1zrpA2 LYS 6 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1zrpA2 LYS 6 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1zrpA2 LYS 6 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1zrpA2 ILE 7 H -0.05 -0.04 -0.57 -0.55 8.25 7.05 1zrpA2 ILE 7 HA 0.01 0.17 0.48 -0.75 4.18 4.08 1zrpA2 ILE 7 HB 0.00 -0.15 0.14 -0.04 1.89 1.84 1zrpA2 ILE 7 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1zrpA2 ILE 7 HG13 0.03 0.06 -0.01 -0.04 1.21 1.25 1zrpA2 ILE 7 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 1zrpA2 ILE 7 HD13 0.04 -0.05 0.07 -0.04 0.88 0.89 1zrpA2 CYS 8 H -0.02 -0.04 0.05 -0.55 8.50 7.95 1zrpA2 CYS 8 HA 0.01 0.22 0.24 -0.75 4.58 4.30 1zrpA2 CYS 8 HB2 0.02 0.09 -0.06 -0.04 2.97 2.98 1zrpA2 CYS 8 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.91 1zrpA2 GLY 9 H -0.00 0.24 0.12 -0.55 8.43 8.24 1zrpA2 GLY 9 HA2 0.00 0.09 0.14 -0.51 4.01 3.73 1zrpA2 GLY 9 HA3 0.02 0.19 0.67 -0.51 4.01 4.38 1zrpA2 TYR 10 H 0.10 -0.08 0.19 -0.55 8.29 7.95 1zrpA2 TYR 10 HA 0.04 0.17 0.71 -0.75 4.56 4.73 1zrpA2 TYR 10 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 1zrpA2 TYR 10 HB3 0.01 -0.13 0.07 -0.04 2.98 2.89 1zrpA2 TYR 10 HD2 0.23 -0.07 -0.05 -0.04 7.15 7.23 1zrpA2 TYR 10 HE2 0.32 -0.04 -0.01 -0.04 6.85 7.08 1zrpA2 ILE 11 H -0.71 0.17 0.18 -0.55 8.25 7.34 1zrpA2 ILE 11 HA -0.05 0.13 0.89 -0.75 4.18 4.39 1zrpA2 ILE 11 HB -0.15 0.00 -0.16 -0.04 1.89 1.55 1zrpA2 ILE 11 HG12 -0.08 0.01 -0.09 -0.04 1.49 1.29 1zrpA2 ILE 11 HG13 -0.04 0.03 -0.13 -0.04 1.21 1.03 1zrpA2 ILE 11 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1zrpA2 ILE 11 HD13 -0.03 0.06 -0.46 -0.04 0.88 0.41 1zrpA2 TYR 12 H 0.16 0.23 0.14 -0.55 8.29 8.26 1zrpA2 TYR 12 HA 0.04 0.11 0.75 -0.75 4.56 4.70 1zrpA2 TYR 12 HB2 0.41 0.10 -0.23 -0.04 3.06 3.30 1zrpA2 TYR 12 HB3 0.44 -0.00 0.03 -0.04 2.98 3.41 1zrpA2 TYR 12 HD2 0.15 -0.02 -0.08 -0.04 7.15 7.17 1zrpA2 TYR 12 HE2 -0.08 -0.04 -0.25 -0.04 6.85 6.44 1zrpA2 ASP 13 H 0.07 0.26 0.17 -0.55 8.40 8.35 1zrpA2 ASP 13 HA -0.31 0.30 1.13 -0.75 4.63 5.00 1zrpA2 ASP 13 HB2 -0.08 0.08 -0.01 -0.04 2.71 2.66 1zrpA2 ASP 13 HB3 -0.05 -0.05 0.13 -0.04 2.70 2.69 1zrpA2 GLU 14 H -0.37 0.68 0.29 -0.55 8.60 8.65 1zrpA2 GLU 14 HA -0.29 0.03 0.06 -0.75 4.29 3.33 1zrpA2 GLU 14 HB2 -0.07 0.09 0.24 -0.04 2.09 2.31 1zrpA2 GLU 14 HB3 -0.02 0.09 0.11 -0.04 1.99 2.13 1zrpA2 GLU 14 HG2 0.08 0.02 0.26 -0.04 2.34 2.66 1zrpA2 GLU 14 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 1zrpA2 ASP 15 H -0.10 -0.01 -0.59 -0.55 8.40 7.15 1zrpA2 ASP 15 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1zrpA2 ASP 15 HB2 -0.02 0.01 0.03 -0.04 2.71 2.68 1zrpA2 ASP 15 HB3 -0.00 -0.09 -0.02 -0.04 2.70 2.55 1zrpA2 ALA 16 H 0.02 0.06 0.06 -0.55 8.40 7.99 1zrpA2 ALA 16 HA 0.07 0.05 0.54 -0.75 4.34 4.25 1zrpA2 ALA 16 HB3 0.09 -0.02 0.14 -0.04 1.41 1.57 1zrpA2 GLY 17 H 0.32 0.30 -0.37 -0.55 8.43 8.14 1zrpA2 GLY 17 HA2 0.35 -0.02 0.02 -0.51 4.01 3.85 1zrpA2 GLY 17 HA3 0.14 0.09 -0.31 -0.51 4.01 3.42 1zrpA2 ASP 18 H 0.01 0.17 -0.03 -0.55 8.40 8.01 1zrpA2 ASP 18 HA 0.11 0.19 0.75 -0.75 4.63 4.92 1zrpA2 ASP 18 HB2 0.08 0.12 -0.15 -0.04 2.71 2.72 1zrpA2 ASP 18 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 1zrpA2 PRO 19 HA 0.03 0.01 0.40 -0.51 4.44 4.37 1zrpA2 PRO 19 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 1zrpA2 PRO 19 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1zrpA2 PRO 19 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1zrpA2 PRO 19 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 1zrpA2 PRO 19 HD2 0.08 0.10 0.08 -0.04 3.68 3.90 1zrpA2 PRO 19 HD3 0.07 0.19 -0.08 -0.04 3.65 3.78 1zrpA2 ASP 20 H 0.06 0.15 -0.38 -0.55 8.40 7.68 1zrpA2 ASP 20 HA 0.02 0.08 0.16 -0.75 4.63 4.14 1zrpA2 ASP 20 HB2 0.05 -0.00 0.02 -0.04 2.71 2.74 1zrpA2 ASP 20 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1zrpA2 ASN 21 H 0.07 0.50 -0.48 -0.55 8.53 8.07 1zrpA2 ASN 21 HA 0.03 0.15 0.72 -0.75 4.76 4.91 1zrpA2 ASN 21 HB2 0.25 -0.01 0.01 -0.04 2.88 3.09 1zrpA2 ASN 21 HB3 0.05 -0.04 0.13 -0.04 2.79 2.89 1zrpA2 ASN 21 HD21 -0.11 -0.01 -0.06 -0.04 7.03 6.81 1zrpA2 ASN 21 HD22 -0.10 -0.04 -0.01 -0.04 7.74 7.55 1zrpA2 GLY 22 H 0.04 0.33 -0.01 -0.55 8.43 8.24 1zrpA2 GLY 22 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 1zrpA2 GLY 22 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 1zrpA2 ILE 23 H 0.02 0.39 -0.40 -0.55 8.25 7.71 1zrpA2 ILE 23 HA -0.08 0.21 0.84 -0.75 4.18 4.40 1zrpA2 ILE 23 HB -0.09 -0.18 0.11 -0.04 1.89 1.70 1zrpA2 ILE 23 HG12 -0.71 -0.01 -0.10 -0.04 1.49 0.63 1zrpA2 ILE 23 HG13 -0.33 0.10 -0.12 -0.04 1.21 0.82 1zrpA2 ILE 23 HG23 -0.17 0.05 -0.12 -0.04 0.93 0.65 1zrpA2 ILE 23 HD13 0.14 0.10 -0.34 -0.04 0.88 0.74 1zrpA2 SER 24 H -0.02 0.21 0.08 -0.55 8.46 8.18 1zrpA2 SER 24 HA 0.02 0.16 0.69 -0.75 4.49 4.60 1zrpA2 SER 24 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1zrpA2 SER 24 HB3 0.01 0.09 -0.11 -0.04 3.93 3.87 1zrpA2 PRO 25 HA 0.07 0.15 0.44 -0.51 4.44 4.59 1zrpA2 PRO 25 HB2 0.03 -0.05 0.24 -0.04 2.28 2.46 1zrpA2 PRO 25 HB3 0.05 0.12 0.20 -0.04 2.02 2.34 1zrpA2 PRO 25 HG2 0.03 -0.02 0.12 -0.04 2.03 2.11 1zrpA2 PRO 25 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1zrpA2 PRO 25 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1zrpA2 PRO 25 HD3 0.03 0.11 0.21 -0.04 3.65 3.96 1zrpA2 GLY 26 H 0.06 0.26 0.55 -0.55 8.43 8.75 1zrpA2 GLY 26 HA2 0.02 -0.04 0.15 -0.51 4.01 3.63 1zrpA2 GLY 26 HA3 0.02 0.08 0.82 -0.51 4.01 4.41 1zrpA2 THR 27 H 0.05 0.26 0.36 -0.55 8.28 8.41 1zrpA2 THR 27 HA -0.01 0.07 0.68 -0.75 4.39 4.38 1zrpA2 THR 27 HB -0.00 -0.08 0.14 -0.04 4.32 4.33 1zrpA2 THR 27 HG23 -0.13 0.05 -0.05 -0.04 1.22 1.04 1zrpA2 LYS 28 H -0.03 0.18 0.11 -0.55 8.42 8.13 1zrpA2 LYS 28 HA 0.06 0.16 0.80 -0.75 4.32 4.59 1zrpA2 LYS 28 HB2 -0.00 -0.08 -0.16 -0.04 1.87 1.59 1zrpA2 LYS 28 HB3 0.07 -0.04 0.00 -0.04 1.79 1.78 1zrpA2 LYS 28 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1zrpA2 LYS 28 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1zrpA2 LYS 28 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1zrpA2 LYS 28 HD3 0.04 0.03 -0.11 -0.04 1.68 1.60 1zrpA2 LYS 28 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1zrpA2 LYS 28 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 1zrpA2 PHE 29 H 0.21 0.19 0.05 -0.55 8.34 8.24 1zrpA2 PHE 29 HA -0.28 0.11 -0.05 -0.75 4.62 3.64 1zrpA2 PHE 29 HB2 -0.04 0.03 0.04 -0.04 3.15 3.14 1zrpA2 PHE 29 HB3 -0.08 -0.12 0.18 -0.04 3.06 3.00 1zrpA2 PHE 29 HD2 -0.81 -0.05 -0.10 -0.04 7.28 6.28 1zrpA2 PHE 29 HE2 -0.53 -0.01 -0.10 -0.04 7.38 6.70 1zrpA2 PHE 29 HZ -0.42 0.16 0.02 -0.04 7.32 7.04 1zrpA2 GLU 30 H 0.15 0.11 0.08 -0.55 8.60 8.40 1zrpA2 GLU 30 HA -0.22 0.15 0.18 -0.75 4.29 3.65 1zrpA2 GLU 30 HB2 0.15 -0.09 0.14 -0.04 2.09 2.26 1zrpA2 GLU 30 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 1zrpA2 GLU 30 HG2 0.13 -0.02 0.02 -0.04 2.34 2.44 1zrpA2 GLU 30 HG3 0.07 -0.00 0.04 -0.04 2.34 2.40 1zrpA2 GLU 31 H -0.11 0.07 -1.09 -0.55 8.60 6.92 1zrpA2 GLU 31 HA -0.08 0.17 0.75 -0.75 4.29 4.38 1zrpA2 GLU 31 HB2 -0.03 -0.13 -0.08 -0.04 2.09 1.81 1zrpA2 GLU 31 HB3 -0.06 -0.11 0.10 -0.04 1.99 1.88 1zrpA2 GLU 31 HG2 -0.04 -0.02 0.12 -0.04 2.34 2.36 1zrpA2 GLU 31 HG3 -0.04 0.05 0.09 -0.04 2.34 2.40 1zrpA2 LEU 32 H -0.34 0.38 0.00 -0.55 8.37 7.86 1zrpA2 LEU 32 HA -0.31 0.02 0.64 -0.75 4.35 3.95 1zrpA2 LEU 32 HB2 -0.74 0.10 0.12 -0.04 1.64 1.08 1zrpA2 LEU 32 HB3 -0.80 -0.08 0.05 -0.04 1.64 0.77 1zrpA2 LEU 32 HG -0.51 0.26 -0.15 -0.04 1.64 1.19 1zrpA2 LEU 32 HD13 -1.53 -0.08 -0.06 -0.04 0.93 -0.78 1zrpA2 LEU 32 HD23 -0.89 -0.03 -0.10 -0.04 0.89 -0.17 1zrpA2 PRO 33 HA -0.04 0.04 0.39 -0.51 4.44 4.32 1zrpA2 PRO 33 HB2 0.09 -0.13 -0.08 -0.04 2.28 2.12 1zrpA2 PRO 33 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1zrpA2 PRO 33 HG2 0.39 -0.06 0.04 -0.04 2.03 2.35 1zrpA2 PRO 33 HG3 0.08 0.23 0.06 -0.04 2.03 2.36 1zrpA2 PRO 33 HD2 -0.42 0.04 0.16 -0.04 3.68 3.42 1zrpA2 PRO 33 HD3 -0.14 0.21 0.15 -0.04 3.65 3.83 1zrpA2 ASP 34 H -0.02 0.14 0.17 -0.55 8.40 8.14 1zrpA2 ASP 34 HA -0.05 0.18 0.18 -0.75 4.63 4.20 1zrpA2 ASP 34 HB2 -0.02 -0.06 0.15 -0.04 2.71 2.74 1zrpA2 ASP 34 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.58 1zrpA2 ASP 35 H -0.01 0.06 -0.12 -0.55 8.40 7.79 1zrpA2 ASP 35 HA -0.02 0.23 0.74 -0.75 4.63 4.83 1zrpA2 ASP 35 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 1zrpA2 ASP 35 HB3 -0.04 0.00 0.12 -0.04 2.70 2.74 1zrpA2 TRP 36 H 0.09 0.35 -0.64 -0.55 7.97 7.23 1zrpA2 TRP 36 HA -0.16 -0.00 0.10 -0.75 4.62 3.80 1zrpA2 TRP 36 HB2 -0.23 -0.01 0.01 -0.04 3.23 2.96 1zrpA2 TRP 36 HB3 -0.35 0.04 0.04 -0.04 3.23 2.92 1zrpA2 TRP 36 HD1 -0.18 0.07 -0.01 -0.04 7.22 7.05 1zrpA2 TRP 36 HE1 -0.20 -0.04 -0.06 -0.04 10.20 9.86 1zrpA2 TRP 36 HE3 -0.57 -0.07 -0.24 -0.04 7.59 6.67 1zrpA2 TRP 36 HZ2 -0.16 -0.02 -0.11 -0.04 7.44 7.11 1zrpA2 TRP 36 HZ3 -1.61 -0.03 -0.24 -0.04 7.13 5.21 1zrpA2 TRP 36 HH2 -0.23 -0.02 -0.20 -0.04 7.19 6.69 1zrpA2 VAL 37 H -0.88 0.18 0.13 -0.55 8.24 7.12 1zrpA2 VAL 37 HA -0.47 0.02 0.66 -0.75 4.13 3.58 1zrpA2 VAL 37 HB -0.23 -0.10 -0.43 -0.04 2.12 1.32 1zrpA2 VAL 37 HG13 -0.15 0.04 -0.16 -0.04 0.97 0.67 1zrpA2 VAL 37 HG23 -0.30 0.01 -0.23 -0.04 0.95 0.40 1zrpA2 CYS 38 H -0.23 0.51 -0.33 -0.55 8.50 7.89 1zrpA2 CYS 38 HA -0.19 0.15 0.16 -0.75 4.58 3.95 1zrpA2 CYS 38 HB2 0.42 0.38 0.15 -0.04 2.97 3.88 1zrpA2 CYS 38 HB3 0.01 -0.43 0.18 -0.04 2.97 2.69 1zrpA2 PRO 39 HA -0.23 0.13 0.13 -0.51 4.44 3.96 1zrpA2 PRO 39 HB2 -0.25 0.02 -0.09 -0.04 2.28 1.92 1zrpA2 PRO 39 HB3 -0.16 0.06 0.06 -0.04 2.02 1.93 1zrpA2 PRO 39 HG2 -0.37 0.01 0.02 -0.04 2.03 1.65 1zrpA2 PRO 39 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 1zrpA2 PRO 39 HD2 -0.13 -0.00 0.12 -0.04 3.68 3.62 1zrpA2 PRO 39 HD3 -0.73 0.41 0.23 -0.04 3.65 3.52 1zrpA2 ILE 40 H -0.18 -0.11 -0.71 -0.55 8.25 6.71 1zrpA2 ILE 40 HA -0.11 0.26 0.88 -0.75 4.18 4.45 1zrpA2 ILE 40 HB -0.07 -0.22 0.12 -0.04 1.89 1.68 1zrpA2 ILE 40 HG12 -0.10 0.02 -0.03 -0.04 1.49 1.34 1zrpA2 ILE 40 HG13 -0.21 0.12 -0.06 -0.04 1.21 1.02 1zrpA2 ILE 40 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1zrpA2 ILE 40 HD13 -0.93 -0.04 -0.09 -0.04 0.88 -0.21 1zrpA2 CYS 41 H -0.03 0.00 0.06 -0.55 8.50 7.98 1zrpA2 CYS 41 HA -0.03 0.21 0.33 -0.75 4.58 4.33 1zrpA2 CYS 41 HB2 -0.00 0.10 0.03 -0.04 2.97 3.06 1zrpA2 CYS 41 HB3 -0.00 -0.00 0.03 -0.04 2.97 2.95 1zrpA2 GLY 42 H -0.07 0.24 -0.22 -0.55 8.43 7.83 1zrpA2 GLY 42 HA2 -0.11 0.11 0.12 -0.51 4.01 3.62 1zrpA2 GLY 42 HA3 -0.06 0.16 0.42 -0.51 4.01 4.02 1zrpA2 ALA 43 H 0.02 -0.05 -0.01 -0.55 8.40 7.80 1zrpA2 ALA 43 HA 0.03 0.24 0.71 -0.75 4.34 4.57 1zrpA2 ALA 43 HB3 0.13 -0.01 0.05 -0.04 1.41 1.53 1zrpA2 PRO 44 HA -0.13 0.14 0.49 -0.51 4.44 4.42 1zrpA2 PRO 44 HB2 0.03 -0.10 0.02 -0.04 2.28 2.19 1zrpA2 PRO 44 HB3 -0.03 0.15 0.10 -0.04 2.02 2.20 1zrpA2 PRO 44 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1zrpA2 PRO 44 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 1zrpA2 PRO 44 HD2 0.02 0.05 0.29 -0.04 3.68 4.00 1zrpA2 PRO 44 HD3 -0.03 0.41 0.25 -0.04 3.65 4.23 1zrpA2 LYS 45 H -0.00 0.59 0.23 -0.55 8.42 8.68 1zrpA2 LYS 45 HA -0.02 0.02 0.04 -0.75 4.32 3.61 1zrpA2 LYS 45 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 1zrpA2 LYS 45 HB3 0.11 0.16 0.08 -0.04 1.79 2.10 1zrpA2 LYS 45 HG2 -0.04 0.15 0.02 -0.04 1.46 1.55 1zrpA2 LYS 45 HG3 0.06 -0.17 0.04 -0.04 1.46 1.35 1zrpA2 LYS 45 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.49 1zrpA2 LYS 45 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 1zrpA2 LYS 45 HE2 0.14 -0.05 -0.30 -0.04 2.99 2.74 1zrpA2 LYS 45 HE3 0.28 -0.00 -0.38 -0.04 2.99 2.85 1zrpA2 SER 46 H 0.13 0.04 -0.69 -0.55 8.46 7.39 1zrpA2 SER 46 HA 0.19 0.07 0.12 -0.75 4.49 4.12 1zrpA2 SER 46 HB2 0.12 0.01 -0.02 -0.04 3.95 4.01 1zrpA2 SER 46 HB3 0.10 -0.01 -0.01 -0.04 3.93 3.97 1zrpA2 GLU 47 H 0.33 0.64 -0.28 -0.55 8.60 8.74 1zrpA2 GLU 47 HA 0.19 0.12 0.46 -0.75 4.29 4.30 1zrpA2 GLU 47 HB2 0.29 0.26 0.00 -0.04 2.09 2.59 1zrpA2 GLU 47 HB3 0.17 -0.19 0.11 -0.04 1.99 2.05 1zrpA2 GLU 47 HG2 0.10 -0.07 0.01 -0.04 2.34 2.34 1zrpA2 GLU 47 HG3 0.09 0.02 -0.00 -0.04 2.34 2.41 1zrpA2 PHE 48 H 0.59 0.47 -0.67 -0.55 8.34 8.17 1zrpA2 PHE 48 HA 0.29 0.05 0.45 -0.75 4.62 4.65 1zrpA2 PHE 48 HB2 0.47 0.16 0.06 -0.04 3.15 3.81 1zrpA2 PHE 48 HB3 0.57 -0.04 -0.21 -0.04 3.06 3.34 1zrpA2 PHE 48 HD2 0.46 -0.02 -0.35 -0.04 7.28 7.32 1zrpA2 PHE 48 HE2 0.45 0.08 -0.15 -0.04 7.38 7.72 1zrpA2 PHE 48 HZ 0.15 -0.14 -0.12 -0.04 7.32 7.18 1zrpA2 GLU 49 H 0.14 0.76 0.31 -0.55 8.60 9.27 1zrpA2 GLU 49 HA 0.13 0.14 0.76 -0.75 4.29 4.57 1zrpA2 GLU 49 HB2 0.05 0.03 0.19 -0.04 2.09 2.32 1zrpA2 GLU 49 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1zrpA2 GLU 49 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1zrpA2 GLU 49 HG3 -0.05 -0.05 0.13 -0.04 2.34 2.34 1zrpA2 LYS 50 H -0.19 0.20 0.17 -0.55 8.42 8.05 1zrpA2 LYS 50 HA -0.63 0.30 1.03 -0.75 4.32 4.26 1zrpA2 LYS 50 HB2 -0.50 0.01 0.12 -0.04 1.87 1.47 1zrpA2 LYS 50 HB3 -0.51 -0.11 -0.01 -0.04 1.79 1.12 1zrpA2 LYS 50 HG2 -2.16 0.10 -0.09 -0.04 1.46 -0.73 1zrpA2 LYS 50 HG3 -2.20 0.05 -0.17 -0.04 1.46 -0.91 1zrpA2 LYS 50 HD2 -0.58 -0.06 0.00 -0.04 1.69 1.02 1zrpA2 LYS 50 HD3 -0.96 -0.02 -0.03 -0.04 1.68 0.63 1zrpA2 LYS 50 HE2 -0.40 0.03 -0.03 -0.04 2.99 2.55 1zrpA2 LYS 50 HE3 -0.38 -0.00 -0.00 -0.04 2.99 2.56 1zrpA2 LEU 51 H -0.28 0.55 0.21 -0.55 8.37 8.30 1zrpA2 LEU 51 HA -0.14 0.15 0.86 -0.75 4.35 4.47 1zrpA2 LEU 51 HB2 -0.10 -0.04 -0.00 -0.04 1.64 1.45 1zrpA2 LEU 51 HB3 -0.09 0.03 0.15 -0.04 1.64 1.70 1zrpA2 LEU 51 HG -0.08 0.05 -0.01 -0.04 1.64 1.56 1zrpA2 LEU 51 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.75 1zrpA2 LEU 51 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1zrpA2 GLU 52 H -0.20 0.16 -0.17 -0.55 8.60 7.84 1zrpA2 GLU 52 HA -0.14 0.13 0.64 -0.75 4.29 4.17 1zrpA2 GLU 52 HB2 -0.12 0.06 0.02 -0.04 2.09 2.01 1zrpA2 GLU 52 HB3 -0.14 0.04 0.12 -0.04 1.99 1.97 1zrpA2 GLU 52 HG2 -0.21 0.05 0.04 -0.04 2.34 2.18 1zrpA2 GLU 52 HG3 -0.33 -0.07 0.02 -0.04 2.34 1.92 1zrpA2 ASP 53 H -0.11 0.04 -0.06 -0.55 8.40 7.71 1zrpA2 ASP 53 HA -0.07 0.04 0.15 -0.75 4.63 4.00 1zrpA2 ASP 53 HB2 -0.07 0.01 -0.57 -0.04 2.71 2.05 1zrpA2 ASP 53 HB3 -0.05 0.11 0.10 -0.04 2.70 2.82