============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 1 1.000 0.372 9.647 -5.288 -99.200 -91.000 HIS 5 0.900 -0.842 19.740 -14.508 -99.200 -91.000 HIS 10 0.900 -4.290 25.967 -6.726 -99.200 -91.000 TYR 16 0.840 -2.935 38.237 -13.665 -99.200 -91.000 PHE 24 1.000 3.954 35.141 -14.123 -99.200 -91.000 PHE 25 1.000 12.270 36.258 -17.636 -99.200 -91.000 TYR 26 0.840 5.504 28.269 -14.414 -99.200 -91.000 TYR 46 0.840 7.072 40.261 2.404 -99.200 -91.000 TYR 51 0.840 10.771 31.968 -7.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zeiA1 PHE 1 HA 0.01 -0.03 0.20 -0.75 4.62 4.06 1zeiA1 PHE 1 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 1zeiA1 PHE 1 HB3 0.02 -0.14 0.07 -0.04 3.06 2.96 1zeiA1 PHE 1 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 1zeiA1 PHE 1 HE2 0.00 0.02 0.02 -0.04 7.38 7.38 1zeiA1 PHE 1 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 1zeiA1 VAL 2 H 0.19 0.15 0.07 -0.55 8.24 8.09 1zeiA1 VAL 2 HA 0.09 0.23 0.89 -0.75 4.13 4.60 1zeiA1 VAL 2 HB 0.07 0.03 0.05 -0.04 2.12 2.23 1zeiA1 VAL 2 HG13 0.14 -0.02 0.10 -0.04 0.97 1.15 1zeiA1 VAL 2 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1zeiA1 ASN 3 H 0.15 0.23 -0.13 -0.55 8.53 8.23 1zeiA1 ASN 3 HA 0.08 0.09 0.36 -0.75 4.76 4.53 1zeiA1 ASN 3 HB2 0.05 0.01 0.07 -0.04 2.88 2.96 1zeiA1 ASN 3 HB3 0.02 0.11 -0.04 -0.04 2.79 2.84 1zeiA1 ASN 3 HD21 -0.15 0.03 0.02 -0.04 7.03 6.89 1zeiA1 ASN 3 HD22 -0.09 0.07 0.01 -0.04 7.74 7.68 1zeiA1 GLN 4 H 0.08 0.18 -0.10 -0.55 8.47 8.09 1zeiA1 GLN 4 HA 0.05 0.14 0.53 -0.75 4.36 4.32 1zeiA1 GLN 4 HB2 0.08 0.00 -0.05 -0.04 2.15 2.14 1zeiA1 GLN 4 HB3 0.07 0.02 -0.14 -0.04 2.02 1.92 1zeiA1 GLN 4 HG2 0.03 0.05 -0.08 -0.04 2.40 2.37 1zeiA1 GLN 4 HG3 0.03 0.03 -0.09 -0.04 2.39 2.32 1zeiA1 GLN 4 HE21 0.04 0.04 -0.03 -0.04 6.97 6.98 1zeiA1 GLN 4 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1zeiA1 HIS 5 H 0.18 0.13 -0.32 -0.55 8.41 7.85 1zeiA1 HIS 5 HA 0.05 0.05 0.57 -0.75 4.63 4.55 1zeiA1 HIS 5 HB2 0.04 0.00 0.08 -0.04 3.26 3.34 1zeiA1 HIS 5 HB3 0.04 0.12 0.10 -0.04 3.20 3.42 1zeiA1 HIS 5 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 1zeiA1 HIS 5 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1zeiA1 LEU 6 H 0.12 0.37 -0.14 -0.55 8.37 8.17 1zeiA1 LEU 6 HA -0.02 0.07 0.33 -0.75 4.35 3.97 1zeiA1 LEU 6 HB2 0.08 0.06 0.14 -0.04 1.64 1.87 1zeiA1 LEU 6 HB3 0.11 -0.01 0.06 -0.04 1.64 1.75 1zeiA1 LEU 6 HG 0.14 0.16 0.09 -0.04 1.64 1.98 1zeiA1 LEU 6 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1zeiA1 LEU 6 HD23 0.10 -0.01 -0.02 -0.04 0.89 0.92 1zeiA1 CYS 7 H 0.05 0.54 -0.05 -0.55 8.50 8.49 1zeiA1 CYS 7 HA 0.06 0.04 0.48 -0.75 4.58 4.41 1zeiA1 CYS 7 HB2 0.02 0.09 0.16 -0.04 2.97 3.20 1zeiA1 CYS 7 HB3 0.03 0.03 0.19 -0.04 2.97 3.18 1zeiA1 GLY 8 H 0.02 0.63 -0.11 -0.55 8.43 8.43 1zeiA1 GLY 8 HA2 0.04 -0.03 0.43 -0.51 4.01 3.95 1zeiA1 GLY 8 HA3 0.00 0.10 0.22 -0.51 4.01 3.82 1zeiA1 SER 9 H -0.13 0.42 -0.35 -0.55 8.46 7.86 1zeiA1 SER 9 HA -0.18 0.02 0.50 -0.75 4.49 4.08 1zeiA1 SER 9 HB2 -0.19 -0.04 0.08 -0.04 3.95 3.75 1zeiA1 SER 9 HB3 -0.24 0.09 0.12 -0.04 3.93 3.87 1zeiA1 HIS 10 H 0.05 0.41 -0.11 -0.55 8.41 8.22 1zeiA1 HIS 10 HA -0.05 0.02 0.59 -0.75 4.63 4.44 1zeiA1 HIS 10 HB2 -0.04 0.18 0.09 -0.04 3.26 3.45 1zeiA1 HIS 10 HB3 -0.03 -0.05 -0.03 -0.04 3.20 3.04 1zeiA1 HIS 10 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 1zeiA1 HIS 10 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1zeiA1 LEU 11 H 0.02 0.45 -0.12 -0.55 8.37 8.16 1zeiA1 LEU 11 HA -0.02 0.05 0.44 -0.75 4.35 4.07 1zeiA1 LEU 11 HB2 -0.01 0.07 0.23 -0.04 1.64 1.89 1zeiA1 LEU 11 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 1zeiA1 LEU 11 HG -0.00 0.09 -0.06 -0.04 1.64 1.63 1zeiA1 LEU 11 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1zeiA1 LEU 11 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 1zeiA1 VAL 12 H -0.15 0.64 -0.10 -0.55 8.24 8.08 1zeiA1 VAL 12 HA -0.25 -0.00 0.05 -0.75 4.13 3.17 1zeiA1 VAL 12 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 1zeiA1 VAL 12 HG13 -0.65 0.07 0.02 -0.04 0.97 0.37 1zeiA1 VAL 12 HG23 -0.16 0.05 -0.01 -0.04 0.95 0.80 1zeiA1 GLU 13 H -0.09 0.40 -0.15 -0.55 8.60 8.21 1zeiA1 GLU 13 HA 0.01 0.04 0.66 -0.75 4.29 4.25 1zeiA1 GLU 13 HB2 -0.04 0.16 0.16 -0.04 2.09 2.33 1zeiA1 GLU 13 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1zeiA1 GLU 13 HG2 -0.11 0.09 0.09 -0.04 2.34 2.36 1zeiA1 GLU 13 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.23 1zeiA1 ALA 14 H -0.04 0.47 -0.22 -0.55 8.40 8.06 1zeiA1 ALA 14 HA -0.00 -0.01 0.43 -0.75 4.34 4.01 1zeiA1 ALA 14 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1zeiA1 LEU 15 H -0.20 0.64 -0.01 -0.55 8.37 8.26 1zeiA1 LEU 15 HA -0.19 0.02 0.35 -0.75 4.35 3.77 1zeiA1 LEU 15 HB2 -0.98 0.08 0.06 -0.04 1.64 0.76 1zeiA1 LEU 15 HB3 -1.35 -0.01 -0.05 -0.04 1.64 0.18 1zeiA1 LEU 15 HG -0.22 0.10 -0.03 -0.04 1.64 1.45 1zeiA1 LEU 15 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1zeiA1 LEU 15 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.69 1zeiA1 TYR 16 H -0.06 0.48 -0.36 -0.55 8.29 7.80 1zeiA1 TYR 16 HA 0.17 0.03 0.24 -0.75 4.56 4.25 1zeiA1 TYR 16 HB2 0.11 0.03 0.13 -0.04 3.06 3.30 1zeiA1 TYR 16 HB3 -0.00 0.16 0.22 -0.04 2.98 3.32 1zeiA1 TYR 16 HD2 0.11 0.02 -0.02 -0.04 7.15 7.21 1zeiA1 TYR 16 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.81 1zeiA1 LEU 17 H 0.06 0.50 -0.13 -0.55 8.37 8.25 1zeiA1 LEU 17 HA -0.14 0.02 0.50 -0.75 4.35 3.97 1zeiA1 LEU 17 HB2 0.05 0.12 0.21 -0.04 1.64 1.97 1zeiA1 LEU 17 HB3 -0.01 0.10 0.19 -0.04 1.64 1.88 1zeiA1 LEU 17 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1zeiA1 LEU 17 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1zeiA1 LEU 17 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 1zeiA1 VAL 18 H -0.04 0.70 0.02 -0.55 8.24 8.38 1zeiA1 VAL 18 HA -0.00 -0.03 0.21 -0.75 4.13 3.56 1zeiA1 VAL 18 HB -0.02 0.00 -0.04 -0.04 2.12 2.02 1zeiA1 VAL 18 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.65 1zeiA1 VAL 18 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 1zeiA1 CYS 19 H -0.03 0.51 -0.08 -0.55 8.50 8.35 1zeiA1 CYS 19 HA 0.03 0.04 0.70 -0.75 4.58 4.59 1zeiA1 CYS 19 HB2 0.20 -0.00 -0.07 -0.04 2.97 3.05 1zeiA1 CYS 19 HB3 0.15 0.08 -0.00 -0.04 2.97 3.15 1zeiA1 GLY 20 H -0.08 0.38 -0.17 -0.55 8.43 8.02 1zeiA1 GLY 20 HA2 -0.11 0.07 0.34 -0.51 4.01 3.80 1zeiA1 GLY 20 HA3 -0.03 0.02 0.23 -0.51 4.01 3.71 1zeiA1 GLU 21 H -0.01 0.11 0.18 -0.55 8.60 8.33 1zeiA1 GLU 21 HA 0.02 0.06 0.30 -0.75 4.29 3.91 1zeiA1 GLU 21 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 1zeiA1 GLU 21 HB3 0.02 -0.00 0.15 -0.04 1.99 2.11 1zeiA1 GLU 21 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.38 1zeiA1 GLU 21 HG3 -0.01 -0.02 0.15 -0.04 2.34 2.43 1zeiA1 ARG 22 H 0.03 0.21 -0.21 -0.55 8.46 7.94 1zeiA1 ARG 22 HA 0.05 -0.04 0.48 -0.75 4.34 4.07 1zeiA1 ARG 22 HB2 0.05 0.37 0.12 -0.04 1.90 2.40 1zeiA1 ARG 22 HB3 0.06 -0.08 0.06 -0.04 1.80 1.80 1zeiA1 ARG 22 HG2 0.03 -0.08 0.04 -0.04 1.67 1.61 1zeiA1 ARG 22 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 1zeiA1 ARG 22 HD2 0.03 0.12 0.00 -0.04 3.22 3.33 1zeiA1 ARG 22 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 1zeiA1 GLY 23 H 0.10 0.66 -0.41 -0.55 8.43 8.24 1zeiA1 GLY 23 HA2 0.26 0.02 0.21 -0.51 4.01 3.98 1zeiA1 GLY 23 HA3 0.10 -0.00 0.32 -0.51 4.01 3.92 1zeiA1 PHE 24 H -0.05 0.32 0.23 -0.55 8.34 8.29 1zeiA1 PHE 24 HA 0.13 0.10 0.47 -0.75 4.62 4.57 1zeiA1 PHE 24 HB2 0.14 0.11 0.08 -0.04 3.15 3.44 1zeiA1 PHE 24 HB3 0.11 0.14 -0.17 -0.04 3.06 3.10 1zeiA1 PHE 24 HD2 0.16 0.01 -0.34 -0.04 7.28 7.08 1zeiA1 PHE 24 HE2 0.13 -0.02 -0.14 -0.04 7.38 7.31 1zeiA1 PHE 24 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 1zeiA1 PHE 25 H 0.33 0.37 0.16 -0.55 8.34 8.65 1zeiA1 PHE 25 HA -0.03 0.19 0.85 -0.75 4.62 4.87 1zeiA1 PHE 25 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 1zeiA1 PHE 25 HB3 0.04 -0.08 -0.13 -0.04 3.06 2.84 1zeiA1 PHE 25 HD2 0.03 -0.07 -0.15 -0.04 7.28 7.05 1zeiA1 PHE 25 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1zeiA1 PHE 25 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1zeiA1 TYR 26 H 0.21 0.21 -0.16 -0.55 8.29 8.00 1zeiA1 TYR 26 HA 0.20 0.20 0.55 -0.75 4.56 4.76 1zeiA1 TYR 26 HB2 0.40 0.04 -0.12 -0.04 3.06 3.34 1zeiA1 TYR 26 HB3 0.13 0.01 0.12 -0.04 2.98 3.20 1zeiA1 TYR 26 HD2 0.10 0.02 -0.00 -0.04 7.15 7.23 1zeiA1 TYR 26 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1zeiA1 THR 27 H 0.11 0.22 -0.13 -0.55 8.28 7.93 1zeiA1 THR 27 HA 0.04 0.35 1.14 -0.75 4.39 5.17 1zeiA1 THR 27 HB 0.03 0.10 0.11 -0.04 4.32 4.53 1zeiA1 THR 27 HG23 0.15 0.03 -0.07 -0.04 1.22 1.29 1zeiA1 ASP 28 H 0.00 0.22 0.13 -0.55 8.40 8.21 1zeiA1 ASP 28 HA -0.05 0.06 0.25 -0.75 4.63 4.13 1zeiA1 ASP 28 HB2 0.00 0.06 0.03 -0.04 2.71 2.77 1zeiA1 ASP 28 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 1zeiA1 LYS 29 H 0.02 -0.01 -0.53 -0.55 8.42 7.34 1zeiA1 LYS 29 HA 0.01 0.00 0.40 -0.75 4.32 3.98 1zeiA1 LYS 29 HB2 0.04 -0.01 0.07 -0.04 1.87 1.93 1zeiA1 LYS 29 HB3 0.06 -0.11 0.12 -0.04 1.79 1.83 1zeiA1 LYS 29 HG2 0.04 0.02 -0.00 -0.04 1.46 1.47 1zeiA1 LYS 29 HG3 0.05 0.03 -0.06 -0.04 1.46 1.44 1zeiA1 LYS 29 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1zeiA1 LYS 29 HD3 0.02 0.01 -0.44 -0.04 1.68 1.23 1zeiA1 LYS 29 HE2 0.01 0.02 0.09 -0.04 2.99 3.07 1zeiA1 LYS 29 HE3 0.01 0.00 0.23 -0.04 2.99 3.19 1zeiA1 ALA 30 H 0.04 0.13 0.04 -0.55 8.40 8.06 1zeiA1 ALA 30 HA 0.02 0.22 0.88 -0.75 4.34 4.72 1zeiA1 ALA 30 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1zeiA1 ALA 31 H -0.08 0.32 -0.24 -0.55 8.40 7.84 1zeiA1 ALA 31 HA -0.24 0.17 0.90 -0.75 4.34 4.41 1zeiA1 ALA 31 HB3 -0.66 0.01 -0.07 -0.04 1.41 0.65 1zeiA1 LYS 32 H -0.07 0.43 -0.11 -0.55 8.42 8.11 1zeiA1 LYS 32 HA -0.05 0.06 0.72 -0.75 4.32 4.30 1zeiA1 LYS 32 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 1zeiA1 LYS 32 HB3 -0.02 0.15 0.09 -0.04 1.79 1.97 1zeiA1 LYS 32 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1zeiA1 LYS 32 HG3 -0.00 -0.08 0.20 -0.04 1.46 1.53 1zeiA1 LYS 32 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 1zeiA1 LYS 32 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 1zeiA1 LYS 32 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1zeiA1 LYS 32 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1zeiA1 GLY 33 H -0.04 0.01 -0.88 -0.55 8.43 6.98 1zeiA1 GLY 33 HA2 0.01 0.15 0.59 -0.51 4.01 4.26 1zeiA1 GLY 33 HA3 0.04 0.12 0.18 -0.51 4.01 3.83 1zeiA1 ILE 34 H -0.11 0.18 -0.14 -0.55 8.25 7.62 1zeiA1 ILE 34 HA -0.19 0.15 0.67 -0.75 4.18 4.06 1zeiA1 ILE 34 HB -1.14 0.13 0.11 -0.04 1.89 0.95 1zeiA1 ILE 34 HG12 -0.22 -0.04 -0.28 -0.04 1.49 0.91 1zeiA1 ILE 34 HG13 -0.49 -0.04 0.04 -0.04 1.21 0.67 1zeiA1 ILE 34 HG23 -0.18 -0.02 0.11 -0.04 0.93 0.80 1zeiA1 ILE 34 HD13 -0.69 0.02 -0.03 -0.04 0.88 0.14 1zeiA1 VAL 35 H -0.07 0.34 -0.17 -0.55 8.24 7.79 1zeiA1 VAL 35 HA -0.01 0.06 0.63 -0.75 4.13 4.06 1zeiA1 VAL 35 HB -0.01 0.08 0.11 -0.04 2.12 2.25 1zeiA1 VAL 35 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1zeiA1 VAL 35 HG23 0.06 0.00 0.02 -0.04 0.95 1.00 1zeiA1 GLU 36 H -0.01 0.43 -0.30 -0.55 8.60 8.18 1zeiA1 GLU 36 HA 0.01 -0.02 0.02 -0.75 4.29 3.54 1zeiA1 GLU 36 HB2 0.01 0.08 0.24 -0.04 2.09 2.37 1zeiA1 GLU 36 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1zeiA1 GLU 36 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 1zeiA1 GLU 36 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1zeiA1 GLN 37 H 0.00 0.05 -0.96 -0.55 8.47 7.01 1zeiA1 GLN 37 HA 0.02 0.13 0.63 -0.75 4.36 4.38 1zeiA1 GLN 37 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1zeiA1 GLN 37 HB3 0.07 0.25 0.11 -0.04 2.02 2.40 1zeiA1 GLN 37 HG2 0.07 0.02 -0.06 -0.04 2.40 2.39 1zeiA1 GLN 37 HG3 0.06 -0.03 -0.37 -0.04 2.39 2.01 1zeiA1 GLN 37 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 1zeiA1 GLN 37 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.70 1zeiA1 CYS 38 H -0.02 0.60 0.07 -0.55 8.50 8.61 1zeiA1 CYS 38 HA 0.00 0.27 0.72 -0.75 4.58 4.82 1zeiA1 CYS 38 HB2 -0.05 0.20 0.15 -0.04 2.97 3.23 1zeiA1 CYS 38 HB3 -0.02 -0.10 0.14 -0.04 2.97 2.95 1zeiA1 CYS 39 H -0.01 0.47 -0.09 -0.55 8.50 8.33 1zeiA1 CYS 39 HA -0.01 0.21 0.87 -0.75 4.58 4.90 1zeiA1 CYS 39 HB2 0.01 0.12 0.03 -0.04 2.97 3.08 1zeiA1 CYS 39 HB3 0.01 -0.06 0.02 -0.04 2.97 2.90 1zeiA1 THR 40 H -0.00 0.15 -0.42 -0.55 8.28 7.46 1zeiA1 THR 40 HA -0.01 0.07 0.63 -0.75 4.39 4.32 1zeiA1 THR 40 HB 0.00 0.12 0.09 -0.04 4.32 4.49 1zeiA1 THR 40 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1zeiA1 SER 41 H -0.00 0.45 -0.06 -0.55 8.46 8.30 1zeiA1 SER 41 HA -0.01 0.15 0.78 -0.75 4.49 4.65 1zeiA1 SER 41 HB2 -0.00 0.06 -0.23 -0.04 3.95 3.74 1zeiA1 SER 41 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 1zeiA1 ILE 42 H -0.02 0.10 0.08 -0.55 8.25 7.86 1zeiA1 ILE 42 HA -0.02 0.10 0.37 -0.75 4.18 3.88 1zeiA1 ILE 42 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1zeiA1 ILE 42 HG12 -0.03 0.05 0.01 -0.04 1.49 1.48 1zeiA1 ILE 42 HG13 -0.02 -0.02 0.08 -0.04 1.21 1.20 1zeiA1 ILE 42 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1zeiA1 ILE 42 HD13 -0.03 0.00 -0.00 -0.04 0.88 0.81 1zeiA1 CYS 43 H -0.01 0.17 0.25 -0.55 8.50 8.36 1zeiA1 CYS 43 HA 0.01 0.14 0.84 -0.75 4.58 4.82 1zeiA1 CYS 43 HB2 0.01 0.01 0.19 -0.04 2.97 3.14 1zeiA1 CYS 43 HB3 0.04 -0.01 0.01 -0.04 2.97 2.97 1zeiA1 SER 44 H -0.02 0.11 0.16 -0.55 8.46 8.16 1zeiA1 SER 44 HA -0.07 0.24 0.76 -0.75 4.49 4.67 1zeiA1 SER 44 HB2 -0.25 -0.05 0.13 -0.04 3.95 3.74 1zeiA1 SER 44 HB3 -0.11 0.13 0.11 -0.04 3.93 4.02 1zeiA1 LEU 45 H -0.14 0.20 0.14 -0.55 8.37 8.03 1zeiA1 LEU 45 HA 0.02 0.11 0.31 -0.75 4.35 4.03 1zeiA1 LEU 45 HB2 -0.07 -0.01 0.15 -0.04 1.64 1.67 1zeiA1 LEU 45 HB3 0.10 0.08 0.10 -0.04 1.64 1.88 1zeiA1 LEU 45 HG -0.04 -0.02 0.09 -0.04 1.64 1.63 1zeiA1 LEU 45 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1zeiA1 LEU 45 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1zeiA1 TYR 46 H -0.17 0.04 -0.28 -0.55 8.29 7.33 1zeiA1 TYR 46 HA -0.00 0.16 0.06 -0.75 4.56 4.02 1zeiA1 TYR 46 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1zeiA1 TYR 46 HB3 -0.01 0.07 0.01 -0.04 2.98 3.01 1zeiA1 TYR 46 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.95 1zeiA1 TYR 46 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.82 1zeiA1 GLN 47 H 0.05 0.07 -0.24 -0.55 8.47 7.81 1zeiA1 GLN 47 HA 0.04 0.10 0.62 -0.75 4.36 4.37 1zeiA1 GLN 47 HB2 0.05 -0.02 0.20 -0.04 2.15 2.34 1zeiA1 GLN 47 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 1zeiA1 GLN 47 HG2 0.03 0.06 0.04 -0.04 2.40 2.50 1zeiA1 GLN 47 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 1zeiA1 GLN 47 HE21 0.02 0.10 0.00 -0.04 6.97 7.05 1zeiA1 GLN 47 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1zeiA1 LEU 48 H 0.09 0.52 -0.16 -0.55 8.37 8.26 1zeiA1 LEU 48 HA 0.30 -0.01 0.14 -0.75 4.35 4.02 1zeiA1 LEU 48 HB2 0.06 0.08 0.04 -0.04 1.64 1.78 1zeiA1 LEU 48 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 1zeiA1 LEU 48 HG 0.00 -0.02 -0.10 -0.04 1.64 1.48 1zeiA1 LEU 48 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1zeiA1 LEU 48 HD23 0.00 0.01 -0.18 -0.04 0.89 0.69 1zeiA1 GLU 49 H 0.09 0.29 -0.31 -0.55 8.60 8.13 1zeiA1 GLU 49 HA 0.06 0.01 0.10 -0.75 4.29 3.71 1zeiA1 GLU 49 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 1zeiA1 GLU 49 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1zeiA1 GLU 49 HG2 0.01 -0.01 0.15 -0.04 2.34 2.46 1zeiA1 GLU 49 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1zeiA1 ASN 50 H -0.05 0.38 -0.28 -0.55 8.53 8.03 1zeiA1 ASN 50 HA -0.12 0.02 0.34 -0.75 4.76 4.24 1zeiA1 ASN 50 HB2 -0.33 0.17 0.09 -0.04 2.88 2.77 1zeiA1 ASN 50 HB3 -0.44 -0.06 0.01 -0.04 2.79 2.26 1zeiA1 ASN 50 HD21 -0.09 -0.05 0.04 -0.04 7.03 6.89 1zeiA1 ASN 50 HD22 -0.15 0.00 0.10 -0.04 7.74 7.65 1zeiA1 TYR 51 H 0.06 0.53 -0.35 -0.55 8.29 7.97 1zeiA1 TYR 51 HA -0.03 0.10 0.92 -0.75 4.56 4.80 1zeiA1 TYR 51 HB2 0.01 0.09 -0.04 -0.04 3.06 3.07 1zeiA1 TYR 51 HB3 0.04 -0.11 0.13 -0.04 2.98 2.99 1zeiA1 TYR 51 HD2 -0.00 0.10 0.04 -0.04 7.15 7.25 1zeiA1 TYR 51 HE2 -0.00 -0.05 -0.14 -0.04 6.85 6.61 1zeiA1 CYS 52 H 0.04 0.62 -0.03 -0.55 8.50 8.58 1zeiA1 CYS 52 HA 0.16 0.01 0.80 -0.75 4.58 4.79 1zeiA1 CYS 52 HB2 0.04 0.07 0.07 -0.04 2.97 3.10 1zeiA1 CYS 52 HB3 0.09 -0.00 0.20 -0.04 2.97 3.22 1zeiA1 ASN 53 H 0.11 0.50 0.05 -0.55 8.53 8.65 1zeiA1 ASN 53 HA -0.05 0.08 0.32 -0.75 4.76 4.36 1zeiA1 ASN 53 HB2 0.14 0.34 -0.22 -0.04 2.88 3.10 1zeiA1 ASN 53 HB3 0.10 -0.01 0.06 -0.04 2.79 2.90 1zeiA1 ASN 53 HD21 0.87 -0.09 -0.21 -0.04 7.03 7.56 1zeiA1 ASN 53 HD22 0.28 0.05 -0.30 -0.04 7.74 7.72