============================================================================= 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 3.678 -2.697 3.335 -99.200 -91.000 TRP6 3 1.020 5.824 -1.963 2.702 -99.200 -91.000 TYR 10 0.840 -5.306 3.842 1.527 -99.200 -91.000 TYR 12 0.840 -1.863 -3.322 -0.060 -99.200 -91.000 PHE 29 1.000 4.174 -1.548 0.042 -99.200 -91.000 TRP 36 1.040 -1.237 0.102 -5.581 -99.200 -91.000 TRP6 36 1.020 -0.683 0.977 -3.467 -99.200 -91.000 PHE 48 1.000 0.884 3.874 0.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zrpA12 ALA 1 HA 0.02 0.01 0.22 -0.75 4.34 3.83 1zrpA12 ALA 1 HB3 0.22 -0.01 -0.01 -0.04 1.41 1.57 1zrpA12 LYS 2 H -0.04 0.09 0.18 -0.55 8.42 8.09 1zrpA12 LYS 2 HA 0.10 0.25 1.05 -0.75 4.32 4.97 1zrpA12 LYS 2 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.85 1zrpA12 LYS 2 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 1zrpA12 LYS 2 HG2 -0.04 0.01 -0.12 -0.04 1.46 1.28 1zrpA12 LYS 2 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1zrpA12 LYS 2 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.59 1zrpA12 LYS 2 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1zrpA12 LYS 2 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 1zrpA12 LYS 2 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1zrpA12 TRP 3 H 0.31 0.73 0.34 -0.55 7.97 8.81 1zrpA12 TRP 3 HA -0.05 0.15 0.86 -0.75 4.62 4.83 1zrpA12 TRP 3 HB2 0.43 -0.03 0.05 -0.04 3.23 3.64 1zrpA12 TRP 3 HB3 0.07 0.03 -0.18 -0.04 3.23 3.10 1zrpA12 TRP 3 HD1 0.04 -0.02 -0.60 -0.04 7.22 6.60 1zrpA12 TRP 3 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.05 1zrpA12 TRP 3 HE3 -0.73 0.13 -0.23 -0.04 7.59 6.71 1zrpA12 TRP 3 HZ2 -0.07 -0.02 0.02 -0.04 7.44 7.32 1zrpA12 TRP 3 HZ3 -0.22 0.17 0.03 -0.04 7.13 7.08 1zrpA12 TRP 3 HH2 -0.07 0.02 0.02 -0.04 7.19 7.11 1zrpA12 VAL 4 H 0.05 0.96 0.27 -0.55 8.24 8.98 1zrpA12 VAL 4 HA -0.01 0.17 0.86 -0.75 4.13 4.40 1zrpA12 VAL 4 HB -0.03 -0.05 -0.12 -0.04 2.12 1.87 1zrpA12 VAL 4 HG13 -0.06 0.03 -0.02 -0.04 0.97 0.88 1zrpA12 VAL 4 HG23 -0.05 0.07 -0.31 -0.04 0.95 0.62 1zrpA12 CYS 5 H -0.27 0.95 0.32 -0.55 8.50 8.95 1zrpA12 CYS 5 HA -0.48 0.20 0.42 -0.75 4.58 3.97 1zrpA12 CYS 5 HB2 -1.20 0.05 0.05 -0.04 2.97 1.84 1zrpA12 CYS 5 HB3 -0.20 -0.16 0.22 -0.04 2.97 2.80 1zrpA12 LYS 6 H -0.04 0.57 0.46 -0.55 8.42 8.86 1zrpA12 LYS 6 HA -0.03 0.07 0.20 -0.75 4.32 3.82 1zrpA12 LYS 6 HB2 0.01 0.02 0.18 -0.04 1.87 2.03 1zrpA12 LYS 6 HB3 0.02 0.01 0.01 -0.04 1.79 1.80 1zrpA12 LYS 6 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1zrpA12 LYS 6 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1zrpA12 LYS 6 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1zrpA12 LYS 6 HD3 -0.01 0.03 0.11 -0.04 1.68 1.76 1zrpA12 LYS 6 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1zrpA12 LYS 6 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1zrpA12 ILE 7 H -0.03 -0.08 -0.59 -0.55 8.25 7.00 1zrpA12 ILE 7 HA 0.01 0.17 0.72 -0.75 4.18 4.33 1zrpA12 ILE 7 HB 0.02 -0.18 0.11 -0.04 1.89 1.80 1zrpA12 ILE 7 HG12 0.05 0.02 0.01 -0.04 1.49 1.52 1zrpA12 ILE 7 HG13 0.03 0.07 0.01 -0.04 1.21 1.29 1zrpA12 ILE 7 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 1zrpA12 ILE 7 HD13 0.07 -0.04 0.04 -0.04 0.88 0.91 1zrpA12 CYS 8 H -0.01 -0.04 0.03 -0.55 8.50 7.93 1zrpA12 CYS 8 HA 0.01 0.22 0.33 -0.75 4.58 4.38 1zrpA12 CYS 8 HB2 0.02 0.08 -0.03 -0.04 2.97 3.00 1zrpA12 CYS 8 HB3 0.01 -0.00 0.02 -0.04 2.97 2.96 1zrpA12 GLY 9 H -0.01 0.29 0.10 -0.55 8.43 8.26 1zrpA12 GLY 9 HA2 -0.00 0.10 0.15 -0.51 4.01 3.74 1zrpA12 GLY 9 HA3 0.03 0.18 0.78 -0.51 4.01 4.49 1zrpA12 TYR 10 H 0.12 -0.04 0.07 -0.55 8.29 7.89 1zrpA12 TYR 10 HA 0.04 0.11 0.30 -0.75 4.56 4.25 1zrpA12 TYR 10 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 1zrpA12 TYR 10 HB3 -0.02 -0.12 0.02 -0.04 2.98 2.83 1zrpA12 TYR 10 HD2 0.26 -0.02 -0.07 -0.04 7.15 7.27 1zrpA12 TYR 10 HE2 0.39 0.01 -0.06 -0.04 6.85 7.15 1zrpA12 ILE 11 H -0.90 0.20 0.21 -0.55 8.25 7.21 1zrpA12 ILE 11 HA -0.06 0.20 1.07 -0.75 4.18 4.64 1zrpA12 ILE 11 HB -0.17 -0.03 0.01 -0.04 1.89 1.66 1zrpA12 ILE 11 HG12 -0.05 -0.01 -0.17 -0.04 1.49 1.22 1zrpA12 ILE 11 HG13 -0.07 0.20 -0.70 -0.04 1.21 0.60 1zrpA12 ILE 11 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1zrpA12 ILE 11 HD13 -0.05 -0.05 -0.00 -0.04 0.88 0.74 1zrpA12 TYR 12 H 0.42 0.87 0.44 -0.55 8.29 9.48 1zrpA12 TYR 12 HA 0.16 0.12 0.79 -0.75 4.56 4.88 1zrpA12 TYR 12 HB2 0.56 -0.01 0.06 -0.04 3.06 3.62 1zrpA12 TYR 12 HB3 0.49 -0.02 0.14 -0.04 2.98 3.55 1zrpA12 TYR 12 HD2 0.17 0.02 -0.04 -0.04 7.15 7.25 1zrpA12 TYR 12 HE2 -0.14 -0.09 -0.21 -0.04 6.85 6.36 1zrpA12 ASP 13 H -0.12 0.31 0.19 -0.55 8.40 8.23 1zrpA12 ASP 13 HA -0.24 0.23 1.09 -0.75 4.63 4.96 1zrpA12 ASP 13 HB2 -0.08 0.08 -0.04 -0.04 2.71 2.63 1zrpA12 ASP 13 HB3 -0.08 0.01 0.19 -0.04 2.70 2.78 1zrpA12 GLU 14 H -0.39 0.64 0.26 -0.55 8.60 8.56 1zrpA12 GLU 14 HA -0.68 0.06 0.38 -0.75 4.29 3.29 1zrpA12 GLU 14 HB2 -0.07 0.20 0.11 -0.04 2.09 2.29 1zrpA12 GLU 14 HB3 -0.04 0.15 0.04 -0.04 1.99 2.10 1zrpA12 GLU 14 HG2 0.24 -0.09 0.08 -0.04 2.34 2.53 1zrpA12 GLU 14 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1zrpA12 ASP 15 H -0.15 -0.01 -0.43 -0.55 8.40 7.26 1zrpA12 ASP 15 HA -0.04 0.18 0.57 -0.75 4.63 4.60 1zrpA12 ASP 15 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.61 1zrpA12 ASP 15 HB3 -0.03 0.01 -0.14 -0.04 2.70 2.50 1zrpA12 ALA 16 H -0.11 0.13 -0.26 -0.55 8.40 7.62 1zrpA12 ALA 16 HA 0.01 0.17 0.72 -0.75 4.34 4.48 1zrpA12 ALA 16 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1zrpA12 GLY 17 H -0.06 0.59 0.20 -0.55 8.43 8.61 1zrpA12 GLY 17 HA2 0.32 0.04 0.11 -0.51 4.01 3.97 1zrpA12 GLY 17 HA3 0.12 0.11 0.15 -0.51 4.01 3.89 1zrpA12 ASP 18 H 0.14 0.49 -0.07 -0.55 8.40 8.41 1zrpA12 ASP 18 HA 0.26 0.11 0.48 -0.75 4.63 4.73 1zrpA12 ASP 18 HB2 0.30 0.17 -0.17 -0.04 2.71 2.97 1zrpA12 ASP 18 HB3 0.23 -0.05 0.07 -0.04 2.70 2.92 1zrpA12 PRO 19 HA 0.07 0.17 0.42 -0.51 4.44 4.58 1zrpA12 PRO 19 HB2 0.06 0.01 -0.01 -0.04 2.28 2.31 1zrpA12 PRO 19 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1zrpA12 PRO 19 HG2 0.08 0.02 0.06 -0.04 2.03 2.16 1zrpA12 PRO 19 HG3 0.07 0.15 0.09 -0.04 2.03 2.30 1zrpA12 PRO 19 HD2 0.15 0.07 0.10 -0.04 3.68 3.95 1zrpA12 PRO 19 HD3 0.13 0.26 -0.05 -0.04 3.65 3.95 1zrpA12 ASP 20 H 0.09 0.15 -0.12 -0.55 8.40 7.97 1zrpA12 ASP 20 HA 0.04 0.16 0.47 -0.75 4.63 4.54 1zrpA12 ASP 20 HB2 0.05 -0.04 0.09 -0.04 2.71 2.78 1zrpA12 ASP 20 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1zrpA12 ASN 21 H 0.10 0.07 -0.42 -0.55 8.53 7.74 1zrpA12 ASN 21 HA 0.03 0.20 0.70 -0.75 4.76 4.93 1zrpA12 ASN 21 HB2 0.24 -0.02 0.08 -0.04 2.88 3.14 1zrpA12 ASN 21 HB3 0.14 -0.01 0.11 -0.04 2.79 3.00 1zrpA12 ASN 21 HD21 0.10 -0.07 -0.03 -0.04 7.03 6.99 1zrpA12 ASN 21 HD22 -0.08 0.01 -0.04 -0.04 7.74 7.59 1zrpA12 GLY 22 H 0.07 0.12 -0.34 -0.55 8.43 7.73 1zrpA12 GLY 22 HA2 0.04 0.07 0.23 -0.51 4.01 3.84 1zrpA12 GLY 22 HA3 0.03 0.04 0.48 -0.51 4.01 4.05 1zrpA12 ILE 23 H 0.08 0.54 -0.07 -0.55 8.25 8.25 1zrpA12 ILE 23 HA -0.00 0.16 0.83 -0.75 4.18 4.41 1zrpA12 ILE 23 HB 0.06 -0.13 0.02 -0.04 1.89 1.80 1zrpA12 ILE 23 HG12 -0.31 -0.00 -0.06 -0.04 1.49 1.07 1zrpA12 ILE 23 HG13 -0.04 0.09 -0.17 -0.04 1.21 1.05 1zrpA12 ILE 23 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1zrpA12 ILE 23 HD13 0.26 -0.01 -0.24 -0.04 0.88 0.85 1zrpA12 SER 24 H 0.00 0.14 0.13 -0.55 8.46 8.19 1zrpA12 SER 24 HA 0.03 0.21 0.67 -0.75 4.49 4.64 1zrpA12 SER 24 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1zrpA12 SER 24 HB3 0.00 -0.08 0.02 -0.04 3.93 3.84 1zrpA12 PRO 25 HA 0.02 0.02 -0.05 -0.51 4.44 3.92 1zrpA12 PRO 25 HB2 0.01 -0.02 0.25 -0.04 2.28 2.47 1zrpA12 PRO 25 HB3 0.01 0.10 0.21 -0.04 2.02 2.30 1zrpA12 PRO 25 HG2 0.02 -0.03 0.12 -0.04 2.03 2.09 1zrpA12 PRO 25 HG3 0.03 0.07 0.15 -0.04 2.03 2.23 1zrpA12 PRO 25 HD2 0.02 0.04 0.13 -0.04 3.68 3.82 1zrpA12 PRO 25 HD3 0.03 0.13 0.22 -0.04 3.65 3.99 1zrpA12 GLY 26 H 0.01 0.44 0.19 -0.55 8.43 8.53 1zrpA12 GLY 26 HA2 -0.00 0.04 0.52 -0.51 4.01 4.06 1zrpA12 GLY 26 HA3 -0.00 -0.05 0.03 -0.51 4.01 3.48 1zrpA12 THR 27 H 0.00 0.34 0.17 -0.55 8.28 8.24 1zrpA12 THR 27 HA -0.03 -0.00 0.23 -0.75 4.39 3.83 1zrpA12 THR 27 HB -0.01 -0.04 0.02 -0.04 4.32 4.24 1zrpA12 THR 27 HG23 -0.19 0.04 -0.13 -0.04 1.22 0.90 1zrpA12 LYS 28 H -0.05 0.13 0.09 -0.55 8.42 8.03 1zrpA12 LYS 28 HA 0.05 0.21 0.64 -0.75 4.32 4.46 1zrpA12 LYS 28 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.69 1zrpA12 LYS 28 HB3 0.03 -0.10 -0.08 -0.04 1.79 1.60 1zrpA12 LYS 28 HG2 0.03 0.07 -0.06 -0.04 1.46 1.47 1zrpA12 LYS 28 HG3 0.00 0.10 -0.03 -0.04 1.46 1.49 1zrpA12 LYS 28 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 1zrpA12 LYS 28 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 1zrpA12 LYS 28 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1zrpA12 LYS 28 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1zrpA12 PHE 29 H 0.12 0.20 0.07 -0.55 8.34 8.17 1zrpA12 PHE 29 HA -0.51 0.11 -0.01 -0.75 4.62 3.45 1zrpA12 PHE 29 HB2 -0.76 0.05 0.04 -0.04 3.15 2.44 1zrpA12 PHE 29 HB3 -0.62 -0.13 0.19 -0.04 3.06 2.47 1zrpA12 PHE 29 HD2 -0.96 -0.04 -0.07 -0.04 7.28 6.16 1zrpA12 PHE 29 HE2 -0.31 -0.01 -0.08 -0.04 7.38 6.95 1zrpA12 PHE 29 HZ -0.00 0.30 0.09 -0.04 7.32 7.67 1zrpA12 GLU 30 H -0.01 0.11 0.09 -0.55 8.60 8.25 1zrpA12 GLU 30 HA -0.29 0.13 0.11 -0.75 4.29 3.49 1zrpA12 GLU 30 HB2 0.10 -0.06 0.13 -0.04 2.09 2.22 1zrpA12 GLU 30 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1zrpA12 GLU 30 HG2 0.01 0.02 0.07 -0.04 2.34 2.41 1zrpA12 GLU 30 HG3 -0.00 0.04 0.07 -0.04 2.34 2.41 1zrpA12 GLU 31 H -0.18 0.06 -1.10 -0.55 8.60 6.83 1zrpA12 GLU 31 HA -0.12 0.18 0.76 -0.75 4.29 4.36 1zrpA12 GLU 31 HB2 -0.06 -0.12 -0.11 -0.04 2.09 1.76 1zrpA12 GLU 31 HB3 -0.09 -0.11 0.09 -0.04 1.99 1.84 1zrpA12 GLU 31 HG2 -0.06 -0.01 0.12 -0.04 2.34 2.34 1zrpA12 GLU 31 HG3 -0.05 0.05 0.06 -0.04 2.34 2.35 1zrpA12 LEU 32 H -0.42 0.46 0.09 -0.55 8.37 7.95 1zrpA12 LEU 32 HA -0.40 -0.04 0.42 -0.75 4.35 3.57 1zrpA12 LEU 32 HB2 -0.79 0.10 0.15 -0.04 1.64 1.05 1zrpA12 LEU 32 HB3 -0.86 -0.09 0.06 -0.04 1.64 0.71 1zrpA12 LEU 32 HG -0.81 0.18 -0.18 -0.04 1.64 0.79 1zrpA12 LEU 32 HD13 -2.15 -0.07 -0.04 -0.04 0.93 -1.38 1zrpA12 LEU 32 HD23 -1.36 -0.03 -0.11 -0.04 0.89 -0.65 1zrpA12 PRO 33 HA -0.06 0.06 0.38 -0.51 4.44 4.31 1zrpA12 PRO 33 HB2 0.11 -0.13 -0.12 -0.04 2.28 2.11 1zrpA12 PRO 33 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1zrpA12 PRO 33 HG2 0.32 -0.00 0.01 -0.04 2.03 2.33 1zrpA12 PRO 33 HG3 0.01 0.13 0.03 -0.04 2.03 2.15 1zrpA12 PRO 33 HD2 -0.61 0.06 0.15 -0.04 3.68 3.25 1zrpA12 PRO 33 HD3 -0.26 0.14 0.17 -0.04 3.65 3.66 1zrpA12 ASP 34 H -0.03 0.14 0.17 -0.55 8.40 8.13 1zrpA12 ASP 34 HA -0.05 0.17 0.08 -0.75 4.63 4.07 1zrpA12 ASP 34 HB2 -0.02 -0.05 0.15 -0.04 2.71 2.75 1zrpA12 ASP 34 HB3 -0.03 0.03 -0.05 -0.04 2.70 2.61 1zrpA12 ASP 35 H -0.01 0.05 -0.09 -0.55 8.40 7.81 1zrpA12 ASP 35 HA -0.03 0.24 0.78 -0.75 4.63 4.86 1zrpA12 ASP 35 HB2 -0.03 -0.05 0.04 -0.04 2.71 2.63 1zrpA12 ASP 35 HB3 -0.05 0.00 0.11 -0.04 2.70 2.72 1zrpA12 TRP 36 H 0.08 0.36 -0.53 -0.55 7.97 7.33 1zrpA12 TRP 36 HA -0.18 -0.02 0.08 -0.75 4.62 3.75 1zrpA12 TRP 36 HB2 -0.25 -0.03 0.01 -0.04 3.23 2.92 1zrpA12 TRP 36 HB3 -0.38 0.04 0.07 -0.04 3.23 2.92 1zrpA12 TRP 36 HD1 -0.19 0.02 -0.02 -0.04 7.22 6.99 1zrpA12 TRP 36 HE1 -0.17 -0.05 -0.03 -0.04 10.20 9.90 1zrpA12 TRP 36 HE3 -0.63 -0.07 -0.21 -0.04 7.59 6.63 1zrpA12 TRP 36 HZ2 -0.05 -0.02 -0.07 -0.04 7.44 7.27 1zrpA12 TRP 36 HZ3 -1.58 -0.03 -0.19 -0.04 7.13 5.29 1zrpA12 TRP 36 HH2 -0.09 -0.06 -0.13 -0.04 7.19 6.87 1zrpA12 VAL 37 H -0.76 0.19 0.14 -0.55 8.24 7.25 1zrpA12 VAL 37 HA -0.43 0.00 0.59 -0.75 4.13 3.53 1zrpA12 VAL 37 HB -0.19 -0.13 -0.48 -0.04 2.12 1.28 1zrpA12 VAL 37 HG13 -0.13 0.04 -0.19 -0.04 0.97 0.65 1zrpA12 VAL 37 HG23 -0.26 0.02 -0.29 -0.04 0.95 0.38 1zrpA12 CYS 38 H -0.20 0.44 -0.39 -0.55 8.50 7.81 1zrpA12 CYS 38 HA -0.15 0.12 0.11 -0.75 4.58 3.91 1zrpA12 CYS 38 HB2 0.44 0.40 0.15 -0.04 2.97 3.93 1zrpA12 CYS 38 HB3 0.03 -0.42 0.18 -0.04 2.97 2.72 1zrpA12 PRO 39 HA -0.24 0.12 0.16 -0.51 4.44 3.97 1zrpA12 PRO 39 HB2 -0.28 0.01 -0.13 -0.04 2.28 1.84 1zrpA12 PRO 39 HB3 -0.16 0.04 0.05 -0.04 2.02 1.91 1zrpA12 PRO 39 HG2 -0.19 0.00 0.02 -0.04 2.03 1.83 1zrpA12 PRO 39 HG3 -0.13 0.05 0.05 -0.04 2.03 1.95 1zrpA12 PRO 39 HD2 -0.18 -0.02 0.10 -0.04 3.68 3.54 1zrpA12 PRO 39 HD3 -0.90 0.44 0.21 -0.04 3.65 3.36 1zrpA12 ILE 40 H -0.17 -0.11 -0.72 -0.55 8.25 6.70 1zrpA12 ILE 40 HA -0.10 0.25 0.87 -0.75 4.18 4.44 1zrpA12 ILE 40 HB -0.08 -0.20 0.12 -0.04 1.89 1.69 1zrpA12 ILE 40 HG12 -0.08 0.05 -0.01 -0.04 1.49 1.41 1zrpA12 ILE 40 HG13 -0.20 0.10 -0.11 -0.04 1.21 0.97 1zrpA12 ILE 40 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.77 1zrpA12 ILE 40 HD13 -0.58 -0.02 -0.04 -0.04 0.88 0.21 1zrpA12 CYS 41 H -0.03 -0.00 0.06 -0.55 8.50 7.98 1zrpA12 CYS 41 HA -0.02 0.21 0.32 -0.75 4.58 4.33 1zrpA12 CYS 41 HB2 0.00 0.10 0.04 -0.04 2.97 3.08 1zrpA12 CYS 41 HB3 0.00 -0.01 0.04 -0.04 2.97 2.97 1zrpA12 GLY 42 H -0.06 0.25 -0.25 -0.55 8.43 7.82 1zrpA12 GLY 42 HA2 -0.09 0.09 0.09 -0.51 4.01 3.59 1zrpA12 GLY 42 HA3 -0.05 0.17 0.42 -0.51 4.01 4.04 1zrpA12 ALA 43 H 0.03 -0.06 -0.03 -0.55 8.40 7.80 1zrpA12 ALA 43 HA 0.05 0.25 0.68 -0.75 4.34 4.57 1zrpA12 ALA 43 HB3 0.14 -0.01 0.02 -0.04 1.41 1.53 1zrpA12 PRO 44 HA -0.12 0.07 0.42 -0.51 4.44 4.30 1zrpA12 PRO 44 HB2 0.03 -0.10 0.04 -0.04 2.28 2.21 1zrpA12 PRO 44 HB3 -0.03 0.16 0.11 -0.04 2.02 2.21 1zrpA12 PRO 44 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1zrpA12 PRO 44 HG3 -0.02 0.11 0.09 -0.04 2.03 2.16 1zrpA12 PRO 44 HD2 0.03 0.07 0.30 -0.04 3.68 4.04 1zrpA12 PRO 44 HD3 -0.03 0.39 0.23 -0.04 3.65 4.20 1zrpA12 LYS 45 H -0.03 0.61 0.27 -0.55 8.42 8.72 1zrpA12 LYS 45 HA -0.10 0.01 0.12 -0.75 4.32 3.59 1zrpA12 LYS 45 HB2 -0.45 -0.05 0.07 -0.04 1.87 1.40 1zrpA12 LYS 45 HB3 0.06 0.16 0.09 -0.04 1.79 2.06 1zrpA12 LYS 45 HG2 -0.00 -0.17 0.03 -0.04 1.46 1.27 1zrpA12 LYS 45 HG3 -0.18 -0.01 -0.08 -0.04 1.46 1.15 1zrpA12 LYS 45 HD2 -0.12 0.03 -0.03 -0.04 1.69 1.52 1zrpA12 LYS 45 HD3 -0.09 0.03 0.01 -0.04 1.68 1.59 1zrpA12 LYS 45 HE2 -0.02 0.06 -0.25 -0.04 2.99 2.75 1zrpA12 LYS 45 HE3 -0.02 -0.28 0.07 -0.04 2.99 2.72 1zrpA12 SER 46 H 0.12 0.04 -0.67 -0.55 8.46 7.41 1zrpA12 SER 46 HA 0.23 0.07 0.10 -0.75 4.49 4.14 1zrpA12 SER 46 HB2 0.14 0.02 -0.06 -0.04 3.95 4.01 1zrpA12 SER 46 HB3 0.11 0.01 -0.00 -0.04 3.93 4.00 1zrpA12 GLU 47 H 0.34 0.50 -0.30 -0.55 8.60 8.59 1zrpA12 GLU 47 HA 0.22 0.17 0.52 -0.75 4.29 4.44 1zrpA12 GLU 47 HB2 0.23 -0.11 0.04 -0.04 2.09 2.21 1zrpA12 GLU 47 HB3 0.15 -0.01 0.08 -0.04 1.99 2.16 1zrpA12 GLU 47 HG2 0.19 0.16 -0.10 -0.04 2.34 2.55 1zrpA12 GLU 47 HG3 0.13 -0.06 -0.05 -0.04 2.34 2.33 1zrpA12 PHE 48 H 0.71 0.49 -0.55 -0.55 8.34 8.44 1zrpA12 PHE 48 HA 0.29 0.04 0.42 -0.75 4.62 4.62 1zrpA12 PHE 48 HB2 0.81 0.16 0.05 -0.04 3.15 4.13 1zrpA12 PHE 48 HB3 0.59 -0.08 -0.25 -0.04 3.06 3.28 1zrpA12 PHE 48 HD2 0.50 -0.02 -0.28 -0.04 7.28 7.45 1zrpA12 PHE 48 HE2 0.51 0.05 -0.09 -0.04 7.38 7.81 1zrpA12 PHE 48 HZ 0.16 -0.14 -0.11 -0.04 7.32 7.19 1zrpA12 GLU 49 H 0.11 0.82 0.27 -0.55 8.60 9.24 1zrpA12 GLU 49 HA 0.00 0.09 0.80 -0.75 4.29 4.42 1zrpA12 GLU 49 HB2 0.02 0.02 0.23 -0.04 2.09 2.31 1zrpA12 GLU 49 HB3 -0.06 0.00 0.15 -0.04 1.99 2.04 1zrpA12 GLU 49 HG2 -0.02 -0.01 0.13 -0.04 2.34 2.39 1zrpA12 GLU 49 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.34 1zrpA12 LYS 50 H -0.51 0.15 0.15 -0.55 8.42 7.65 1zrpA12 LYS 50 HA -1.13 0.16 0.79 -0.75 4.32 3.39 1zrpA12 LYS 50 HB2 -1.21 -0.05 0.20 -0.04 1.87 0.77 1zrpA12 LYS 50 HB3 -2.88 0.07 0.15 -0.04 1.79 -0.91 1zrpA12 LYS 50 HG2 -0.60 0.08 0.13 -0.04 1.46 1.03 1zrpA12 LYS 50 HG3 -0.45 -0.04 0.10 -0.04 1.46 1.03 1zrpA12 LYS 50 HD2 -0.46 0.01 0.04 -0.04 1.69 1.24 1zrpA12 LYS 50 HD3 -0.26 0.06 0.04 -0.04 1.68 1.48 1zrpA12 LYS 50 HE2 -0.17 0.09 0.02 -0.04 2.99 2.89 1zrpA12 LYS 50 HE3 -0.27 -0.17 -0.03 -0.04 2.99 2.49 1zrpA12 LEU 51 H -0.49 0.52 0.27 -0.55 8.37 8.12 1zrpA12 LEU 51 HA -0.18 0.22 0.55 -0.75 4.35 4.18 1zrpA12 LEU 51 HB2 -0.18 0.01 0.09 -0.04 1.64 1.52 1zrpA12 LEU 51 HB3 -0.12 0.05 0.17 -0.04 1.64 1.71 1zrpA12 LEU 51 HG -0.12 0.04 -0.17 -0.04 1.64 1.34 1zrpA12 LEU 51 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1zrpA12 LEU 51 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.75 1zrpA12 GLU 52 H -0.28 0.14 -0.65 -0.55 8.60 7.27 1zrpA12 GLU 52 HA -0.15 0.02 0.29 -0.75 4.29 3.70 1zrpA12 GLU 52 HB2 -0.11 -0.02 -0.57 -0.04 2.09 1.34 1zrpA12 GLU 52 HB3 -0.09 0.11 0.09 -0.04 1.99 2.07 1zrpA12 GLU 52 HG2 -0.07 -0.02 0.09 -0.04 2.34 2.30 1zrpA12 GLU 52 HG3 -0.09 -0.01 0.03 -0.04 2.34 2.22 1zrpA12 ASP 53 H -0.19 -0.10 -0.63 -0.55 8.40 6.93 1zrpA12 ASP 53 HA -0.09 -0.04 0.13 -0.75 4.63 3.87 1zrpA12 ASP 53 HB2 -0.04 0.04 -0.03 -0.04 2.71 2.64 1zrpA12 ASP 53 HB3 -0.08 -0.06 -0.16 -0.04 2.70 2.36