============================================================================= 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 -5.597 10.094 2.195 -99.200 -91.000 HIS 5 0.900 -14.401 18.073 -4.724 -99.200 -91.000 HIS 10 0.900 -6.788 22.571 -9.943 -99.200 -91.000 TYR 16 0.840 -15.748 26.953 -20.354 -99.200 -91.000 PHE 24 1.000 -16.999 18.813 -19.644 -99.200 -91.000 PHE 25 1.000 -23.144 12.322 -23.111 -99.200 -91.000 TYR 26 0.840 -21.061 12.289 -15.284 -99.200 -91.000 TYR 46 0.840 -1.913 17.679 -28.738 -99.200 -91.000 TYR 51 0.840 -12.387 11.819 -21.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zeiE1 PHE 1 HA 0.01 -0.03 0.21 -0.75 4.62 4.06 1zeiE1 PHE 1 HB2 0.01 0.02 0.07 -0.04 3.15 3.22 1zeiE1 PHE 1 HB3 0.02 -0.17 0.09 -0.04 3.06 2.96 1zeiE1 PHE 1 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 1zeiE1 PHE 1 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1zeiE1 PHE 1 HZ 0.00 0.03 0.02 -0.04 7.32 7.33 1zeiE1 VAL 2 H 0.17 0.14 0.12 -0.55 8.24 8.12 1zeiE1 VAL 2 HA 0.10 0.31 0.99 -0.75 4.13 4.78 1zeiE1 VAL 2 HB 0.09 -0.02 0.12 -0.04 2.12 2.27 1zeiE1 VAL 2 HG13 0.04 0.03 -0.07 -0.04 0.97 0.93 1zeiE1 VAL 2 HG23 0.08 0.00 -0.11 -0.04 0.95 0.88 1zeiE1 ASN 3 H 0.11 0.12 0.02 -0.55 8.53 8.23 1zeiE1 ASN 3 HA 0.05 0.07 0.36 -0.75 4.76 4.48 1zeiE1 ASN 3 HB2 -0.02 0.07 0.10 -0.04 2.88 2.99 1zeiE1 ASN 3 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 1zeiE1 ASN 3 HD21 0.02 0.12 -0.02 -0.04 7.03 7.10 1zeiE1 ASN 3 HD22 0.09 -0.19 -0.03 -0.04 7.74 7.57 1zeiE1 GLN 4 H 0.08 0.14 -0.29 -0.55 8.47 7.85 1zeiE1 GLN 4 HA 0.02 0.15 0.36 -0.75 4.36 4.14 1zeiE1 GLN 4 HB2 0.07 0.03 0.02 -0.04 2.15 2.22 1zeiE1 GLN 4 HB3 0.03 0.03 0.04 -0.04 2.02 2.09 1zeiE1 GLN 4 HG2 0.03 -0.10 -0.05 -0.04 2.40 2.25 1zeiE1 GLN 4 HG3 0.05 0.05 -0.03 -0.04 2.39 2.42 1zeiE1 GLN 4 HE21 0.01 0.09 -0.15 -0.04 6.97 6.88 1zeiE1 GLN 4 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.56 1zeiE1 HIS 5 H 0.15 0.17 -0.20 -0.55 8.41 7.98 1zeiE1 HIS 5 HA 0.02 0.05 0.39 -0.75 4.63 4.33 1zeiE1 HIS 5 HB2 0.03 -0.01 0.11 -0.04 3.26 3.35 1zeiE1 HIS 5 HB3 0.03 0.16 0.19 -0.04 3.20 3.53 1zeiE1 HIS 5 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1zeiE1 HIS 5 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1zeiE1 LEU 6 H 0.08 0.35 -0.24 -0.55 8.37 8.01 1zeiE1 LEU 6 HA -0.02 0.05 0.28 -0.75 4.35 3.91 1zeiE1 LEU 6 HB2 0.06 0.09 0.12 -0.04 1.64 1.87 1zeiE1 LEU 6 HB3 0.11 -0.00 -0.10 -0.04 1.64 1.60 1zeiE1 LEU 6 HG 0.08 0.00 -0.01 -0.04 1.64 1.67 1zeiE1 LEU 6 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 1zeiE1 LEU 6 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1zeiE1 CYS 7 H 0.03 0.70 0.12 -0.55 8.50 8.80 1zeiE1 CYS 7 HA 0.05 0.04 0.60 -0.75 4.58 4.52 1zeiE1 CYS 7 HB2 -0.00 0.06 0.15 -0.04 2.97 3.14 1zeiE1 CYS 7 HB3 -0.00 0.04 0.13 -0.04 2.97 3.10 1zeiE1 GLY 8 H -0.04 0.54 -0.28 -0.55 8.43 8.10 1zeiE1 GLY 8 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 1zeiE1 GLY 8 HA3 -0.07 0.08 0.26 -0.51 4.01 3.77 1zeiE1 SER 9 H -0.15 0.40 -0.21 -0.55 8.46 7.96 1zeiE1 SER 9 HA -0.13 0.00 0.50 -0.75 4.49 4.11 1zeiE1 SER 9 HB2 -0.16 -0.06 0.10 -0.04 3.95 3.79 1zeiE1 SER 9 HB3 -0.27 0.05 0.13 -0.04 3.93 3.80 1zeiE1 HIS 10 H 0.04 0.39 -0.25 -0.55 8.41 8.04 1zeiE1 HIS 10 HA -0.04 0.07 0.41 -0.75 4.63 4.32 1zeiE1 HIS 10 HB2 -0.04 0.14 0.18 -0.04 3.26 3.50 1zeiE1 HIS 10 HB3 -0.04 -0.05 0.08 -0.04 3.20 3.15 1zeiE1 HIS 10 HD2 -0.02 -0.03 0.03 -0.04 6.97 6.91 1zeiE1 HIS 10 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1zeiE1 LEU 11 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1zeiE1 LEU 11 HA -0.06 0.00 0.54 -0.75 4.35 4.09 1zeiE1 LEU 11 HB2 -0.07 0.06 0.16 -0.04 1.64 1.76 1zeiE1 LEU 11 HB3 -0.14 -0.04 -0.14 -0.04 1.64 1.27 1zeiE1 LEU 11 HG -0.04 0.06 -0.04 -0.04 1.64 1.58 1zeiE1 LEU 11 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1zeiE1 LEU 11 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 1zeiE1 VAL 12 H -0.07 0.55 -0.23 -0.55 8.24 7.94 1zeiE1 VAL 12 HA -0.16 0.02 0.58 -0.75 4.13 3.82 1zeiE1 VAL 12 HB -0.03 0.15 0.13 -0.04 2.12 2.33 1zeiE1 VAL 12 HG13 0.14 -0.02 -0.07 -0.04 0.97 0.98 1zeiE1 VAL 12 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1zeiE1 GLU 13 H -0.03 0.45 -0.21 -0.55 8.60 8.26 1zeiE1 GLU 13 HA 0.03 0.01 0.53 -0.75 4.29 4.12 1zeiE1 GLU 13 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.06 1zeiE1 GLU 13 HB3 -0.03 0.09 0.16 -0.04 1.99 2.17 1zeiE1 GLU 13 HG2 0.04 0.03 -0.26 -0.04 2.34 2.10 1zeiE1 GLU 13 HG3 0.03 -0.05 -0.07 -0.04 2.34 2.21 1zeiE1 ALA 14 H 0.00 0.60 -0.03 -0.55 8.40 8.43 1zeiE1 ALA 14 HA 0.02 0.01 0.75 -0.75 4.34 4.36 1zeiE1 ALA 14 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 1zeiE1 LEU 15 H -0.12 0.49 -0.21 -0.55 8.37 7.98 1zeiE1 LEU 15 HA -0.13 0.03 0.05 -0.75 4.35 3.55 1zeiE1 LEU 15 HB2 -0.58 0.07 0.14 -0.04 1.64 1.23 1zeiE1 LEU 15 HB3 -0.92 -0.03 -0.15 -0.04 1.64 0.49 1zeiE1 LEU 15 HG -0.32 0.12 0.04 -0.04 1.64 1.44 1zeiE1 LEU 15 HD13 -0.72 -0.03 -0.07 -0.04 0.93 0.07 1zeiE1 LEU 15 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 1zeiE1 TYR 16 H 0.15 0.67 -0.02 -0.55 8.29 8.55 1zeiE1 TYR 16 HA 0.22 -0.00 0.49 -0.75 4.56 4.51 1zeiE1 TYR 16 HB2 0.13 0.05 0.16 -0.04 3.06 3.35 1zeiE1 TYR 16 HB3 0.05 0.11 0.11 -0.04 2.98 3.21 1zeiE1 TYR 16 HD2 0.07 0.01 -0.08 -0.04 7.15 7.10 1zeiE1 TYR 16 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1zeiE1 LEU 17 H 0.13 0.54 -0.25 -0.55 8.37 8.24 1zeiE1 LEU 17 HA -0.01 0.03 0.51 -0.75 4.35 4.12 1zeiE1 LEU 17 HB2 0.08 -0.03 0.07 -0.04 1.64 1.72 1zeiE1 LEU 17 HB3 0.03 0.16 0.13 -0.04 1.64 1.92 1zeiE1 LEU 17 HG -0.01 0.05 -0.59 -0.04 1.64 1.05 1zeiE1 LEU 17 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1zeiE1 LEU 17 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1zeiE1 VAL 18 H -0.01 0.59 -0.02 -0.55 8.24 8.25 1zeiE1 VAL 18 HA -0.04 -0.03 0.60 -0.75 4.13 3.91 1zeiE1 VAL 18 HB -0.02 0.07 0.05 -0.04 2.12 2.17 1zeiE1 VAL 18 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.71 1zeiE1 VAL 18 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 1zeiE1 CYS 19 H 0.00 0.56 -0.15 -0.55 8.50 8.36 1zeiE1 CYS 19 HA 0.02 0.09 0.39 -0.75 4.58 4.33 1zeiE1 CYS 19 HB2 0.13 0.05 -0.09 -0.04 2.97 3.01 1zeiE1 CYS 19 HB3 0.11 0.00 -0.14 -0.04 2.97 2.90 1zeiE1 GLY 20 H -0.14 0.42 -0.17 -0.55 8.43 8.00 1zeiE1 GLY 20 HA2 -0.24 0.08 0.31 -0.51 4.01 3.66 1zeiE1 GLY 20 HA3 -0.09 -0.01 0.11 -0.51 4.01 3.51 1zeiE1 GLU 21 H -0.05 0.13 0.18 -0.55 8.60 8.32 1zeiE1 GLU 21 HA -0.05 0.14 0.48 -0.75 4.29 4.11 1zeiE1 GLU 21 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.21 1zeiE1 GLU 21 HB3 -0.01 0.01 0.16 -0.04 1.99 2.10 1zeiE1 GLU 21 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 1zeiE1 GLU 21 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.16 1zeiE1 ARG 22 H -0.01 0.42 -0.30 -0.55 8.46 8.02 1zeiE1 ARG 22 HA 0.02 -0.04 0.16 -0.75 4.34 3.73 1zeiE1 ARG 22 HB2 0.04 0.23 0.16 -0.04 1.90 2.28 1zeiE1 ARG 22 HB3 0.04 -0.07 0.06 -0.04 1.80 1.79 1zeiE1 ARG 22 HG2 0.02 -0.10 0.02 -0.04 1.67 1.56 1zeiE1 ARG 22 HG3 0.01 -0.09 0.07 -0.04 1.67 1.61 1zeiE1 ARG 22 HD2 0.03 0.23 -0.02 -0.04 3.22 3.41 1zeiE1 ARG 22 HD3 0.02 -0.10 0.00 -0.04 3.22 3.09 1zeiE1 GLY 23 H 0.02 0.26 -0.42 -0.55 8.43 7.74 1zeiE1 GLY 23 HA2 0.05 0.01 0.18 -0.51 4.01 3.74 1zeiE1 GLY 23 HA3 -0.00 0.10 0.59 -0.51 4.01 4.19 1zeiE1 PHE 24 H -0.24 0.16 0.15 -0.55 8.34 7.85 1zeiE1 PHE 24 HA 0.13 0.17 0.54 -0.75 4.62 4.71 1zeiE1 PHE 24 HB2 0.15 0.17 -0.03 -0.04 3.15 3.41 1zeiE1 PHE 24 HB3 0.09 0.02 -0.16 -0.04 3.06 2.98 1zeiE1 PHE 24 HD2 0.08 0.06 -0.28 -0.04 7.28 7.09 1zeiE1 PHE 24 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.30 1zeiE1 PHE 24 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1zeiE1 PHE 25 H 0.44 0.48 0.17 -0.55 8.34 8.88 1zeiE1 PHE 25 HA 0.08 0.10 0.83 -0.75 4.62 4.88 1zeiE1 PHE 25 HB2 0.08 0.03 -0.09 -0.04 3.15 3.13 1zeiE1 PHE 25 HB3 0.11 0.01 -0.06 -0.04 3.06 3.08 1zeiE1 PHE 25 HD2 0.05 -0.03 -0.19 -0.04 7.28 7.07 1zeiE1 PHE 25 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.32 1zeiE1 PHE 25 HZ 0.05 -0.03 0.02 -0.04 7.32 7.32 1zeiE1 TYR 26 H -0.78 0.20 0.18 -0.55 8.29 7.34 1zeiE1 TYR 26 HA 0.07 0.12 0.77 -0.75 4.56 4.76 1zeiE1 TYR 26 HB2 -0.11 0.06 -0.06 -0.04 3.06 2.91 1zeiE1 TYR 26 HB3 -0.29 0.00 0.12 -0.04 2.98 2.78 1zeiE1 TYR 26 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 1zeiE1 TYR 26 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.71 1zeiE1 THR 27 H -0.32 0.24 0.19 -0.55 8.28 7.84 1zeiE1 THR 27 HA -0.07 0.30 0.65 -0.75 4.39 4.52 1zeiE1 THR 27 HB 0.04 -0.02 0.13 -0.04 4.32 4.42 1zeiE1 THR 27 HG23 0.27 0.07 -0.14 -0.04 1.22 1.38 1zeiE1 ASP 28 H -0.03 0.24 0.15 -0.55 8.40 8.22 1zeiE1 ASP 28 HA -0.03 0.11 0.15 -0.75 4.63 4.10 1zeiE1 ASP 28 HB2 0.03 -0.01 0.19 -0.04 2.71 2.87 1zeiE1 ASP 28 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 1zeiE1 LYS 29 H -0.02 0.09 -0.11 -0.55 8.42 7.82 1zeiE1 LYS 29 HA 0.00 0.07 0.28 -0.75 4.32 3.92 1zeiE1 LYS 29 HB2 0.01 0.03 0.03 -0.04 1.87 1.91 1zeiE1 LYS 29 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 1zeiE1 LYS 29 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1zeiE1 LYS 29 HG3 0.02 0.02 -0.45 -0.04 1.46 1.01 1zeiE1 LYS 29 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1zeiE1 LYS 29 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 1zeiE1 LYS 29 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1zeiE1 LYS 29 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1zeiE1 ALA 30 H -0.03 0.05 -0.18 -0.55 8.40 7.69 1zeiE1 ALA 30 HA 0.09 0.11 0.92 -0.75 4.34 4.71 1zeiE1 ALA 30 HB3 0.17 0.01 0.06 -0.04 1.41 1.60 1zeiE1 ALA 31 H -0.19 0.59 -0.10 -0.55 8.40 8.17 1zeiE1 ALA 31 HA -0.07 0.09 0.43 -0.75 4.34 4.05 1zeiE1 ALA 31 HB3 -0.14 0.03 0.11 -0.04 1.41 1.36 1zeiE1 LYS 32 H -0.02 0.45 -0.03 -0.55 8.42 8.27 1zeiE1 LYS 32 HA 0.02 -0.00 0.16 -0.75 4.32 3.75 1zeiE1 LYS 32 HB2 0.01 0.06 0.24 -0.04 1.87 2.14 1zeiE1 LYS 32 HB3 0.02 0.01 -0.00 -0.04 1.79 1.77 1zeiE1 LYS 32 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1zeiE1 LYS 32 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 1zeiE1 LYS 32 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1zeiE1 LYS 32 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1zeiE1 LYS 32 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1zeiE1 LYS 32 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1zeiE1 GLY 33 H 0.03 0.57 -0.12 -0.55 8.43 8.35 1zeiE1 GLY 33 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1zeiE1 GLY 33 HA3 0.06 0.11 0.29 -0.51 4.01 3.96 1zeiE1 ILE 34 H -0.00 0.67 -0.08 -0.55 8.25 8.28 1zeiE1 ILE 34 HA -0.00 0.01 0.63 -0.75 4.18 4.06 1zeiE1 ILE 34 HB -0.36 0.08 0.14 -0.04 1.89 1.71 1zeiE1 ILE 34 HG12 -0.23 -0.04 -0.04 -0.04 1.49 1.14 1zeiE1 ILE 34 HG13 -0.24 -0.03 0.08 -0.04 1.21 0.98 1zeiE1 ILE 34 HG23 -0.19 0.03 0.05 -0.04 0.93 0.78 1zeiE1 ILE 34 HD13 -0.91 0.00 -0.01 -0.04 0.88 -0.08 1zeiE1 VAL 35 H -0.03 0.48 -0.18 -0.55 8.24 7.96 1zeiE1 VAL 35 HA -0.03 0.03 0.19 -0.75 4.13 3.57 1zeiE1 VAL 35 HB 0.00 0.18 0.14 -0.04 2.12 2.40 1zeiE1 VAL 35 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1zeiE1 VAL 35 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1zeiE1 GLU 36 H 0.01 0.42 -0.04 -0.55 8.60 8.43 1zeiE1 GLU 36 HA 0.01 -0.02 -0.01 -0.75 4.29 3.52 1zeiE1 GLU 36 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1zeiE1 GLU 36 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1zeiE1 GLU 36 HG2 0.02 -0.07 0.00 -0.04 2.34 2.24 1zeiE1 GLU 36 HG3 0.02 0.38 0.06 -0.04 2.34 2.76 1zeiE1 GLN 37 H 0.01 0.53 -0.18 -0.55 8.47 8.28 1zeiE1 GLN 37 HA 0.01 0.06 0.66 -0.75 4.36 4.34 1zeiE1 GLN 37 HB2 0.03 -0.04 0.10 -0.04 2.15 2.19 1zeiE1 GLN 37 HB3 0.03 0.11 0.19 -0.04 2.02 2.31 1zeiE1 GLN 37 HG2 0.03 0.01 -0.24 -0.04 2.40 2.15 1zeiE1 GLN 37 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1zeiE1 GLN 37 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 1zeiE1 GLN 37 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 1zeiE1 CYS 38 H -0.01 0.98 0.13 -0.55 8.50 9.04 1zeiE1 CYS 38 HA -0.01 0.26 0.69 -0.75 4.58 4.76 1zeiE1 CYS 38 HB2 -0.05 0.11 0.05 -0.04 2.97 3.04 1zeiE1 CYS 38 HB3 -0.04 -0.10 0.14 -0.04 2.97 2.93 1zeiE1 CYS 39 H -0.01 0.58 -0.22 -0.55 8.50 8.30 1zeiE1 CYS 39 HA -0.02 0.19 0.82 -0.75 4.58 4.82 1zeiE1 CYS 39 HB2 -0.01 0.12 0.08 -0.04 2.97 3.11 1zeiE1 CYS 39 HB3 -0.01 -0.09 0.13 -0.04 2.97 2.96 1zeiE1 THR 40 H -0.01 0.27 -0.33 -0.55 8.28 7.66 1zeiE1 THR 40 HA -0.01 0.06 0.61 -0.75 4.39 4.29 1zeiE1 THR 40 HB -0.00 0.14 0.19 -0.04 4.32 4.60 1zeiE1 THR 40 HG23 -0.00 -0.04 -0.07 -0.04 1.22 1.07 1zeiE1 SER 41 H -0.01 0.49 0.19 -0.55 8.46 8.58 1zeiE1 SER 41 HA -0.01 0.02 0.30 -0.75 4.49 4.05 1zeiE1 SER 41 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1zeiE1 SER 41 HB3 -0.00 0.03 -0.25 -0.04 3.93 3.66 1zeiE1 ILE 42 H -0.01 0.10 0.08 -0.55 8.25 7.87 1zeiE1 ILE 42 HA -0.01 0.11 0.57 -0.75 4.18 4.10 1zeiE1 ILE 42 HB -0.00 -0.05 0.12 -0.04 1.89 1.92 1zeiE1 ILE 42 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.45 1zeiE1 ILE 42 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.16 1zeiE1 ILE 42 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.71 1zeiE1 ILE 42 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.81 1zeiE1 CYS 43 H -0.01 0.20 0.27 -0.55 8.50 8.42 1zeiE1 CYS 43 HA 0.02 0.11 0.72 -0.75 4.58 4.68 1zeiE1 CYS 43 HB2 -0.01 0.01 0.17 -0.04 2.97 3.10 1zeiE1 CYS 43 HB3 0.02 0.01 -0.03 -0.04 2.97 2.94 1zeiE1 SER 44 H 0.06 0.11 0.16 -0.55 8.46 8.23 1zeiE1 SER 44 HA 0.05 0.21 0.64 -0.75 4.49 4.63 1zeiE1 SER 44 HB2 0.25 -0.04 0.06 -0.04 3.95 4.18 1zeiE1 SER 44 HB3 0.11 0.15 0.09 -0.04 3.93 4.24 1zeiE1 LEU 45 H -0.04 0.20 0.17 -0.55 8.37 8.15 1zeiE1 LEU 45 HA -0.06 0.11 0.16 -0.75 4.35 3.80 1zeiE1 LEU 45 HB2 -0.30 -0.01 0.12 -0.04 1.64 1.40 1zeiE1 LEU 45 HB3 -0.18 0.09 0.04 -0.04 1.64 1.55 1zeiE1 LEU 45 HG -0.06 -0.05 0.10 -0.04 1.64 1.59 1zeiE1 LEU 45 HD13 -0.08 0.02 0.02 -0.04 0.93 0.85 1zeiE1 LEU 45 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1zeiE1 TYR 46 H 0.00 0.04 -0.15 -0.55 8.29 7.63 1zeiE1 TYR 46 HA 0.01 0.14 0.43 -0.75 4.56 4.40 1zeiE1 TYR 46 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 1zeiE1 TYR 46 HB3 0.01 0.07 0.13 -0.04 2.98 3.15 1zeiE1 TYR 46 HD2 0.00 -0.01 0.05 -0.04 7.15 7.15 1zeiE1 TYR 46 HE2 0.00 0.03 0.02 -0.04 6.85 6.86 1zeiE1 GLN 47 H 0.12 0.25 -0.31 -0.55 8.47 7.98 1zeiE1 GLN 47 HA 0.08 0.09 0.12 -0.75 4.36 3.90 1zeiE1 GLN 47 HB2 0.08 0.14 0.10 -0.04 2.15 2.42 1zeiE1 GLN 47 HB3 0.09 0.04 -0.03 -0.04 2.02 2.07 1zeiE1 GLN 47 HG2 0.06 0.06 -0.02 -0.04 2.40 2.45 1zeiE1 GLN 47 HG3 0.09 -0.10 -0.00 -0.04 2.39 2.34 1zeiE1 GLN 47 HE21 0.03 0.07 -0.02 -0.04 6.97 7.01 1zeiE1 GLN 47 HE22 0.05 0.02 -0.01 -0.04 7.69 7.70 1zeiE1 LEU 48 H 0.05 0.29 -0.15 -0.55 8.37 8.02 1zeiE1 LEU 48 HA 0.21 0.03 0.71 -0.75 4.35 4.54 1zeiE1 LEU 48 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 1zeiE1 LEU 48 HB3 -0.01 0.03 -0.14 -0.04 1.64 1.48 1zeiE1 LEU 48 HG -0.09 -0.01 -0.05 -0.04 1.64 1.45 1zeiE1 LEU 48 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.78 1zeiE1 LEU 48 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 1zeiE1 GLU 49 H 0.05 0.40 -0.23 -0.55 8.60 8.27 1zeiE1 GLU 49 HA 0.05 0.04 0.43 -0.75 4.29 4.05 1zeiE1 GLU 49 HB2 -0.01 0.06 0.11 -0.04 2.09 2.22 1zeiE1 GLU 49 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 1zeiE1 GLU 49 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 1zeiE1 GLU 49 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 1zeiE1 ASN 50 H 0.05 0.20 -0.45 -0.55 8.53 7.79 1zeiE1 ASN 50 HA -0.03 0.04 0.21 -0.75 4.76 4.22 1zeiE1 ASN 50 HB2 -0.15 0.15 0.06 -0.04 2.88 2.90 1zeiE1 ASN 50 HB3 -0.31 -0.04 -0.10 -0.04 2.79 2.30 1zeiE1 ASN 50 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.93 1zeiE1 ASN 50 HD22 0.01 0.11 0.10 -0.04 7.74 7.93 1zeiE1 TYR 51 H 0.27 0.39 -0.22 -0.55 8.29 8.17 1zeiE1 TYR 51 HA 0.07 0.15 1.00 -0.75 4.56 5.02 1zeiE1 TYR 51 HB2 -0.02 0.14 0.06 -0.04 3.06 3.20 1zeiE1 TYR 51 HB3 0.07 -0.10 0.11 -0.04 2.98 3.02 1zeiE1 TYR 51 HD2 0.01 0.09 0.08 -0.04 7.15 7.29 1zeiE1 TYR 51 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1zeiE1 CYS 52 H 0.12 0.37 -0.25 -0.55 8.50 8.20 1zeiE1 CYS 52 HA 0.23 0.00 0.56 -0.75 4.58 4.62 1zeiE1 CYS 52 HB2 0.07 0.09 0.07 -0.04 2.97 3.15 1zeiE1 CYS 52 HB3 0.09 0.04 0.10 -0.04 2.97 3.16 1zeiE1 ASN 53 H 0.15 0.43 -0.11 -0.55 8.53 8.45 1zeiE1 ASN 53 HA 0.08 0.17 0.61 -0.75 4.76 4.86 1zeiE1 ASN 53 HB2 0.07 0.22 0.03 -0.04 2.88 3.16 1zeiE1 ASN 53 HB3 0.06 -0.07 0.03 -0.04 2.79 2.77 1zeiE1 ASN 53 HD21 0.15 -0.00 -0.32 -0.04 7.03 6.82 1zeiE1 ASN 53 HD22 0.09 0.44 -0.12 -0.04 7.74 8.11