============================================================================= 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 -26.566 45.178 -9.611 -99.200 -91.000 HIS 5 0.900 -21.995 35.204 -7.968 -99.200 -91.000 HIS 10 0.900 -11.667 35.870 -11.084 -99.200 -91.000 TYR 16 0.840 -6.504 30.466 1.113 -99.200 -91.000 PHE 24 1.000 -10.762 36.034 3.310 -99.200 -91.000 PHE 25 1.000 -13.729 41.083 9.712 -99.200 -91.000 TYR 26 0.840 -16.185 38.581 0.413 -99.200 -91.000 TYR 46 0.840 -1.458 50.675 1.819 -99.200 -91.000 TYR 51 0.840 -11.076 46.191 1.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zeiD1 PHE 1 HA 0.01 -0.01 0.23 -0.75 4.62 4.09 1zeiD1 PHE 1 HB2 0.02 -0.09 0.09 -0.04 3.15 3.13 1zeiD1 PHE 1 HB3 0.01 0.02 0.09 -0.04 3.06 3.14 1zeiD1 PHE 1 HD2 0.01 -0.03 0.03 -0.04 7.28 7.26 1zeiD1 PHE 1 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1zeiD1 PHE 1 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1zeiD1 VAL 2 H 0.11 0.18 0.11 -0.55 8.24 8.10 1zeiD1 VAL 2 HA 0.11 0.12 0.50 -0.75 4.13 4.10 1zeiD1 VAL 2 HB 0.07 0.02 0.10 -0.04 2.12 2.27 1zeiD1 VAL 2 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 1zeiD1 VAL 2 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1zeiD1 ASN 3 H 0.11 0.11 -0.21 -0.55 8.53 8.00 1zeiD1 ASN 3 HA 0.07 0.07 0.23 -0.75 4.76 4.37 1zeiD1 ASN 3 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 1zeiD1 ASN 3 HB3 0.05 0.00 0.07 -0.04 2.79 2.87 1zeiD1 ASN 3 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1zeiD1 ASN 3 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 1zeiD1 GLN 4 H 0.16 0.19 -0.37 -0.55 8.47 7.89 1zeiD1 GLN 4 HA 0.08 0.10 0.26 -0.75 4.36 4.05 1zeiD1 GLN 4 HB2 0.22 0.25 0.09 -0.04 2.15 2.67 1zeiD1 GLN 4 HB3 0.14 -0.03 -0.07 -0.04 2.02 2.02 1zeiD1 GLN 4 HG2 0.08 0.01 -0.05 -0.04 2.40 2.40 1zeiD1 GLN 4 HG3 0.11 -0.07 -0.02 -0.04 2.39 2.37 1zeiD1 GLN 4 HE21 0.26 -0.02 -0.03 -0.04 6.97 7.14 1zeiD1 GLN 4 HE22 0.26 0.07 -0.03 -0.04 7.69 7.95 1zeiD1 HIS 5 H 0.20 0.47 -0.10 -0.55 8.41 8.44 1zeiD1 HIS 5 HA 0.05 0.02 0.48 -0.75 4.63 4.43 1zeiD1 HIS 5 HB2 0.03 0.08 0.11 -0.04 3.26 3.45 1zeiD1 HIS 5 HB3 0.04 0.11 0.19 -0.04 3.20 3.50 1zeiD1 HIS 5 HD2 0.02 -0.00 -0.06 -0.04 6.97 6.88 1zeiD1 HIS 5 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 1zeiD1 LEU 6 H 0.12 0.62 -0.06 -0.55 8.37 8.51 1zeiD1 LEU 6 HA -0.05 0.07 0.60 -0.75 4.35 4.22 1zeiD1 LEU 6 HB2 0.07 0.09 0.07 -0.04 1.64 1.83 1zeiD1 LEU 6 HB3 0.11 -0.03 0.02 -0.04 1.64 1.69 1zeiD1 LEU 6 HG 0.11 0.12 0.06 -0.04 1.64 1.89 1zeiD1 LEU 6 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1zeiD1 LEU 6 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1zeiD1 CYS 7 H 0.06 0.46 -0.18 -0.55 8.50 8.29 1zeiD1 CYS 7 HA 0.03 0.03 0.34 -0.75 4.58 4.23 1zeiD1 CYS 7 HB2 0.02 0.08 0.11 -0.04 2.97 3.14 1zeiD1 CYS 7 HB3 0.04 0.06 0.14 -0.04 2.97 3.17 1zeiD1 GLY 8 H 0.05 0.57 -0.18 -0.55 8.43 8.32 1zeiD1 GLY 8 HA2 0.05 -0.02 0.36 -0.51 4.01 3.88 1zeiD1 GLY 8 HA3 0.06 0.07 0.35 -0.51 4.01 3.99 1zeiD1 SER 9 H -0.06 0.37 -0.44 -0.55 8.46 7.79 1zeiD1 SER 9 HA -0.16 -0.02 0.17 -0.75 4.49 3.73 1zeiD1 SER 9 HB2 -0.21 -0.05 0.07 -0.04 3.95 3.72 1zeiD1 SER 9 HB3 -0.15 0.13 0.21 -0.04 3.93 4.08 1zeiD1 HIS 10 H 0.12 0.40 -0.19 -0.55 8.41 8.19 1zeiD1 HIS 10 HA -0.05 0.04 0.63 -0.75 4.63 4.48 1zeiD1 HIS 10 HB2 -0.04 0.15 0.14 -0.04 3.26 3.47 1zeiD1 HIS 10 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.06 1zeiD1 HIS 10 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 1zeiD1 HIS 10 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1zeiD1 LEU 11 H 0.03 0.55 -0.08 -0.55 8.37 8.32 1zeiD1 LEU 11 HA -0.03 0.03 0.55 -0.75 4.35 4.15 1zeiD1 LEU 11 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 1zeiD1 LEU 11 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.42 1zeiD1 LEU 11 HG 0.01 0.17 -0.08 -0.04 1.64 1.70 1zeiD1 LEU 11 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1zeiD1 LEU 11 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.77 1zeiD1 VAL 12 H -0.17 0.71 -0.06 -0.55 8.24 8.17 1zeiD1 VAL 12 HA -0.31 0.03 0.37 -0.75 4.13 3.46 1zeiD1 VAL 12 HB -0.09 -0.04 -0.00 -0.04 2.12 1.95 1zeiD1 VAL 12 HG13 -0.75 0.03 0.00 -0.04 0.97 0.20 1zeiD1 VAL 12 HG23 -0.16 0.03 0.02 -0.04 0.95 0.80 1zeiD1 GLU 13 H -0.09 0.32 -0.22 -0.55 8.60 8.06 1zeiD1 GLU 13 HA 0.02 0.06 0.71 -0.75 4.29 4.33 1zeiD1 GLU 13 HB2 -0.04 0.11 0.10 -0.04 2.09 2.22 1zeiD1 GLU 13 HB3 0.00 -0.04 -0.11 -0.04 1.99 1.80 1zeiD1 GLU 13 HG2 -0.10 0.08 0.08 -0.04 2.34 2.35 1zeiD1 GLU 13 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.22 1zeiD1 ALA 14 H -0.03 0.66 -0.03 -0.55 8.40 8.44 1zeiD1 ALA 14 HA -0.00 0.05 0.79 -0.75 4.34 4.42 1zeiD1 ALA 14 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1zeiD1 LEU 15 H -0.20 0.71 -0.09 -0.55 8.37 8.24 1zeiD1 LEU 15 HA -0.19 -0.00 0.26 -0.75 4.35 3.66 1zeiD1 LEU 15 HB2 -0.74 0.10 0.12 -0.04 1.64 1.07 1zeiD1 LEU 15 HB3 -1.22 -0.02 -0.15 -0.04 1.64 0.21 1zeiD1 LEU 15 HG -0.24 0.09 0.00 -0.04 1.64 1.45 1zeiD1 LEU 15 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.46 1zeiD1 LEU 15 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1zeiD1 TYR 16 H -0.05 0.46 -0.24 -0.55 8.29 7.92 1zeiD1 TYR 16 HA 0.23 0.03 0.55 -0.75 4.56 4.61 1zeiD1 TYR 16 HB2 0.15 0.04 0.13 -0.04 3.06 3.33 1zeiD1 TYR 16 HB3 0.01 0.09 0.14 -0.04 2.98 3.18 1zeiD1 TYR 16 HD2 0.12 0.02 -0.04 -0.04 7.15 7.20 1zeiD1 TYR 16 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.79 1zeiD1 LEU 17 H 0.03 0.37 -0.35 -0.55 8.37 7.88 1zeiD1 LEU 17 HA -0.14 0.03 0.54 -0.75 4.35 4.02 1zeiD1 LEU 17 HB2 0.04 0.16 0.17 -0.04 1.64 1.96 1zeiD1 LEU 17 HB3 -0.02 0.02 0.08 -0.04 1.64 1.67 1zeiD1 LEU 17 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 1zeiD1 LEU 17 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1zeiD1 LEU 17 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1zeiD1 VAL 18 H -0.05 0.64 0.06 -0.55 8.24 8.34 1zeiD1 VAL 18 HA -0.03 0.02 0.61 -0.75 4.13 3.97 1zeiD1 VAL 18 HB -0.05 0.06 -0.01 -0.04 2.12 2.07 1zeiD1 VAL 18 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 1zeiD1 VAL 18 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 1zeiD1 CYS 19 H -0.05 0.60 -0.13 -0.55 8.50 8.37 1zeiD1 CYS 19 HA 0.00 0.08 0.66 -0.75 4.58 4.57 1zeiD1 CYS 19 HB2 0.14 0.10 0.06 -0.04 2.97 3.23 1zeiD1 CYS 19 HB3 0.12 0.08 0.15 -0.04 2.97 3.28 1zeiD1 GLY 20 H -0.08 0.25 -0.66 -0.55 8.43 7.39 1zeiD1 GLY 20 HA2 -0.11 0.07 0.25 -0.51 4.01 3.71 1zeiD1 GLY 20 HA3 -0.04 -0.09 0.48 -0.51 4.01 3.85 1zeiD1 GLU 21 H -0.02 0.08 0.20 -0.55 8.60 8.31 1zeiD1 GLU 21 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1zeiD1 GLU 21 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 1zeiD1 GLU 21 HB3 -0.01 -0.03 0.21 -0.04 1.99 2.12 1zeiD1 GLU 21 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.24 1zeiD1 GLU 21 HG3 0.01 0.06 -0.56 -0.04 2.34 1.82 1zeiD1 ARG 22 H 0.01 0.11 -0.05 -0.55 8.46 7.98 1zeiD1 ARG 22 HA 0.04 -0.09 0.35 -0.75 4.34 3.88 1zeiD1 ARG 22 HB2 0.05 0.22 -0.01 -0.04 1.90 2.11 1zeiD1 ARG 22 HB3 0.05 0.11 -0.07 -0.04 1.80 1.85 1zeiD1 ARG 22 HG2 0.02 -0.09 0.04 -0.04 1.67 1.60 1zeiD1 ARG 22 HG3 0.01 -0.20 0.13 -0.04 1.67 1.57 1zeiD1 ARG 22 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1zeiD1 ARG 22 HD3 0.02 0.10 0.02 -0.04 3.22 3.31 1zeiD1 GLY 23 H 0.08 0.29 -0.42 -0.55 8.43 7.83 1zeiD1 GLY 23 HA2 0.22 0.04 0.22 -0.51 4.01 3.98 1zeiD1 GLY 23 HA3 0.09 0.04 -0.05 -0.51 4.01 3.57 1zeiD1 PHE 24 H -0.07 0.32 0.24 -0.55 8.34 8.27 1zeiD1 PHE 24 HA 0.13 0.10 0.72 -0.75 4.62 4.81 1zeiD1 PHE 24 HB2 0.06 0.14 0.04 -0.04 3.15 3.34 1zeiD1 PHE 24 HB3 0.06 0.13 -0.36 -0.04 3.06 2.85 1zeiD1 PHE 24 HD2 0.14 0.05 -0.42 -0.04 7.28 7.01 1zeiD1 PHE 24 HE2 0.11 -0.02 -0.13 -0.04 7.38 7.30 1zeiD1 PHE 24 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 1zeiD1 PHE 25 H 0.02 0.32 0.21 -0.55 8.34 8.33 1zeiD1 PHE 25 HA -0.03 0.26 0.99 -0.75 4.62 5.08 1zeiD1 PHE 25 HB2 0.07 -0.27 -0.19 -0.04 3.15 2.73 1zeiD1 PHE 25 HB3 0.03 0.04 0.12 -0.04 3.06 3.21 1zeiD1 PHE 25 HD2 0.05 -0.09 -0.08 -0.04 7.28 7.12 1zeiD1 PHE 25 HE2 0.04 0.02 -0.01 -0.04 7.38 7.38 1zeiD1 PHE 25 HZ 0.03 0.04 0.00 -0.04 7.32 7.35 1zeiD1 TYR 26 H 0.28 0.18 -0.02 -0.55 8.29 8.17 1zeiD1 TYR 26 HA 0.16 0.21 0.80 -0.75 4.56 4.97 1zeiD1 TYR 26 HB2 0.34 0.05 -0.19 -0.04 3.06 3.21 1zeiD1 TYR 26 HB3 0.13 -0.00 0.06 -0.04 2.98 3.13 1zeiD1 TYR 26 HD2 0.12 0.04 -0.02 -0.04 7.15 7.24 1zeiD1 TYR 26 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1zeiD1 THR 27 H 0.22 0.10 -0.12 -0.55 8.28 7.93 1zeiD1 THR 27 HA 0.07 0.14 0.62 -0.75 4.39 4.47 1zeiD1 THR 27 HB 0.20 0.07 0.12 -0.04 4.32 4.67 1zeiD1 THR 27 HG23 0.15 -0.04 -0.05 -0.04 1.22 1.24 1zeiD1 ASP 28 H 0.02 0.21 0.12 -0.55 8.40 8.19 1zeiD1 ASP 28 HA -0.07 0.08 0.49 -0.75 4.63 4.38 1zeiD1 ASP 28 HB2 0.02 0.04 0.16 -0.04 2.71 2.88 1zeiD1 ASP 28 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 1zeiD1 LYS 29 H -0.04 0.15 -0.73 -0.55 8.42 7.25 1zeiD1 LYS 29 HA -0.01 0.17 0.54 -0.75 4.32 4.27 1zeiD1 LYS 29 HB2 0.04 -0.12 -0.10 -0.04 1.87 1.65 1zeiD1 LYS 29 HB3 0.03 0.07 -0.09 -0.04 1.79 1.76 1zeiD1 LYS 29 HG2 0.02 0.04 0.11 -0.04 1.46 1.59 1zeiD1 LYS 29 HG3 0.02 0.04 -0.26 -0.04 1.46 1.21 1zeiD1 LYS 29 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.59 1zeiD1 LYS 29 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1zeiD1 LYS 29 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1zeiD1 LYS 29 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1zeiD1 ALA 30 H -0.01 -0.02 0.06 -0.55 8.40 7.88 1zeiD1 ALA 30 HA 0.01 0.18 0.80 -0.75 4.34 4.58 1zeiD1 ALA 30 HB3 -0.09 0.01 0.16 -0.04 1.41 1.46 1zeiD1 ALA 31 H -0.29 0.46 0.09 -0.55 8.40 8.11 1zeiD1 ALA 31 HA -0.60 0.02 0.24 -0.75 4.34 3.25 1zeiD1 ALA 31 HB3 -0.47 -0.00 -0.01 -0.04 1.41 0.88 1zeiD1 LYS 32 H -0.09 0.04 -0.33 -0.55 8.42 7.49 1zeiD1 LYS 32 HA -0.01 -0.01 0.44 -0.75 4.32 3.98 1zeiD1 LYS 32 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.80 1zeiD1 LYS 32 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1zeiD1 LYS 32 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1zeiD1 LYS 32 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1zeiD1 LYS 32 HD2 0.02 -0.09 0.10 -0.04 1.69 1.69 1zeiD1 LYS 32 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 1zeiD1 LYS 32 HE2 0.06 0.03 -0.00 -0.04 2.99 3.03 1zeiD1 LYS 32 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.96 1zeiD1 GLY 33 H -0.01 -0.32 -0.18 -0.55 8.43 7.38 1zeiD1 GLY 33 HA2 0.04 -0.02 0.24 -0.51 4.01 3.75 1zeiD1 GLY 33 HA3 0.03 0.50 1.05 -0.51 4.01 5.08 1zeiD1 ILE 34 H -0.17 0.73 -0.17 -0.55 8.25 8.09 1zeiD1 ILE 34 HA -0.38 0.07 0.26 -0.75 4.18 3.38 1zeiD1 ILE 34 HB -1.03 0.08 0.06 -0.04 1.89 0.96 1zeiD1 ILE 34 HG12 -0.24 -0.05 -0.10 -0.04 1.49 1.06 1zeiD1 ILE 34 HG13 -0.56 -0.03 0.07 -0.04 1.21 0.65 1zeiD1 ILE 34 HG23 -0.15 0.04 -0.00 -0.04 0.93 0.78 1zeiD1 ILE 34 HD13 -0.48 0.01 -0.02 -0.04 0.88 0.35 1zeiD1 VAL 35 H -0.07 0.58 -0.01 -0.55 8.24 8.19 1zeiD1 VAL 35 HA -0.01 0.08 0.26 -0.75 4.13 3.71 1zeiD1 VAL 35 HB 0.01 -0.08 0.21 -0.04 2.12 2.22 1zeiD1 VAL 35 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1zeiD1 VAL 35 HG23 0.07 0.03 -0.01 -0.04 0.95 1.00 1zeiD1 GLU 36 H -0.01 -0.24 -0.19 -0.55 8.60 7.62 1zeiD1 GLU 36 HA 0.01 0.05 0.09 -0.75 4.29 3.68 1zeiD1 GLU 36 HB2 0.01 -0.10 0.09 -0.04 2.09 2.05 1zeiD1 GLU 36 HB3 0.02 0.12 0.05 -0.04 1.99 2.13 1zeiD1 GLU 36 HG2 0.01 0.04 -0.07 -0.04 2.34 2.29 1zeiD1 GLU 36 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1zeiD1 GLN 37 H 0.01 0.54 -0.06 -0.55 8.47 8.41 1zeiD1 GLN 37 HA 0.03 0.07 0.71 -0.75 4.36 4.41 1zeiD1 GLN 37 HB2 0.08 0.01 0.11 -0.04 2.15 2.31 1zeiD1 GLN 37 HB3 0.05 0.04 0.07 -0.04 2.02 2.15 1zeiD1 GLN 37 HG2 0.07 0.03 -0.28 -0.04 2.40 2.18 1zeiD1 GLN 37 HG3 0.06 -0.04 0.03 -0.04 2.39 2.40 1zeiD1 GLN 37 HE21 0.16 0.00 -0.04 -0.04 6.97 7.05 1zeiD1 GLN 37 HE22 0.41 0.03 -0.07 -0.04 7.69 8.02 1zeiD1 CYS 38 H -0.03 0.57 -0.03 -0.55 8.50 8.46 1zeiD1 CYS 38 HA 0.01 0.38 0.84 -0.75 4.58 5.05 1zeiD1 CYS 38 HB2 -0.06 0.14 0.08 -0.04 2.97 3.09 1zeiD1 CYS 38 HB3 -0.02 -0.09 0.08 -0.04 2.97 2.90 1zeiD1 CYS 39 H -0.01 0.63 0.04 -0.55 8.50 8.62 1zeiD1 CYS 39 HA -0.01 0.22 0.79 -0.75 4.58 4.83 1zeiD1 CYS 39 HB2 0.01 0.13 0.09 -0.04 2.97 3.17 1zeiD1 CYS 39 HB3 0.01 -0.07 0.03 -0.04 2.97 2.90 1zeiD1 THR 40 H -0.00 0.19 -0.23 -0.55 8.28 7.69 1zeiD1 THR 40 HA -0.01 0.05 0.52 -0.75 4.39 4.19 1zeiD1 THR 40 HB -0.01 -0.07 0.03 -0.04 4.32 4.24 1zeiD1 THR 40 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.21 1zeiD1 SER 41 H 0.00 0.39 -0.09 -0.55 8.46 8.22 1zeiD1 SER 41 HA -0.01 0.17 0.59 -0.75 4.49 4.49 1zeiD1 SER 41 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 1zeiD1 SER 41 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 1zeiD1 ILE 42 H -0.00 0.04 0.08 -0.55 8.25 7.82 1zeiD1 ILE 42 HA -0.00 0.12 0.38 -0.75 4.18 3.93 1zeiD1 ILE 42 HB -0.01 -0.00 0.10 -0.04 1.89 1.94 1zeiD1 ILE 42 HG12 0.00 -0.06 0.15 -0.04 1.49 1.53 1zeiD1 ILE 42 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 1zeiD1 ILE 42 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 1zeiD1 ILE 42 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1zeiD1 CYS 43 H 0.01 0.16 0.23 -0.55 8.50 8.35 1zeiD1 CYS 43 HA 0.04 0.21 0.94 -0.75 4.58 5.02 1zeiD1 CYS 43 HB2 0.03 -0.01 0.04 -0.04 2.97 2.98 1zeiD1 CYS 43 HB3 0.06 -0.06 -0.03 -0.04 2.97 2.91 1zeiD1 SER 44 H 0.07 0.10 0.16 -0.55 8.46 8.25 1zeiD1 SER 44 HA 0.04 0.19 0.41 -0.75 4.49 4.37 1zeiD1 SER 44 HB2 0.06 0.00 0.16 -0.04 3.95 4.13 1zeiD1 SER 44 HB3 0.04 0.13 0.08 -0.04 3.93 4.14 1zeiD1 LEU 45 H 0.05 0.20 0.18 -0.55 8.37 8.25 1zeiD1 LEU 45 HA 0.03 0.13 0.51 -0.75 4.35 4.27 1zeiD1 LEU 45 HB2 0.05 -0.04 0.14 -0.04 1.64 1.75 1zeiD1 LEU 45 HB3 0.03 0.08 0.07 -0.04 1.64 1.77 1zeiD1 LEU 45 HG 0.02 -0.05 0.12 -0.04 1.64 1.70 1zeiD1 LEU 45 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1zeiD1 LEU 45 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1zeiD1 TYR 46 H 0.18 0.05 -0.13 -0.55 8.29 7.85 1zeiD1 TYR 46 HA -0.00 0.13 0.40 -0.75 4.56 4.34 1zeiD1 TYR 46 HB2 -0.00 0.04 0.08 -0.04 3.06 3.13 1zeiD1 TYR 46 HB3 0.00 -0.10 0.08 -0.04 2.98 2.92 1zeiD1 TYR 46 HD2 -0.00 -0.03 -0.11 -0.04 7.15 6.96 1zeiD1 TYR 46 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.76 1zeiD1 GLN 47 H 0.20 -0.02 -0.30 -0.55 8.47 7.81 1zeiD1 GLN 47 HA 0.01 0.09 0.39 -0.75 4.36 4.10 1zeiD1 GLN 47 HB2 0.11 -0.00 0.07 -0.04 2.15 2.29 1zeiD1 GLN 47 HB3 0.13 0.08 -0.01 -0.04 2.02 2.17 1zeiD1 GLN 47 HG2 0.20 0.06 0.01 -0.04 2.40 2.64 1zeiD1 GLN 47 HG3 0.23 -0.13 0.06 -0.04 2.39 2.51 1zeiD1 GLN 47 HE21 0.06 0.09 0.02 -0.04 6.97 7.10 1zeiD1 GLN 47 HE22 0.09 -0.00 0.01 -0.04 7.69 7.75 1zeiD1 LEU 48 H 0.05 0.41 -0.24 -0.55 8.37 8.05 1zeiD1 LEU 48 HA 0.18 0.08 0.65 -0.75 4.35 4.51 1zeiD1 LEU 48 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 1zeiD1 LEU 48 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1zeiD1 LEU 48 HG 0.03 0.06 -0.12 -0.04 1.64 1.57 1zeiD1 LEU 48 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1zeiD1 LEU 48 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1zeiD1 GLU 49 H -0.04 0.64 -0.12 -0.55 8.60 8.53 1zeiD1 GLU 49 HA -0.04 0.03 0.30 -0.75 4.29 3.82 1zeiD1 GLU 49 HB2 -0.18 0.06 0.15 -0.04 2.09 2.08 1zeiD1 GLU 49 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.82 1zeiD1 GLU 49 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 1zeiD1 GLU 49 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 1zeiD1 ASN 50 H -0.16 0.24 -0.71 -0.55 8.53 7.35 1zeiD1 ASN 50 HA -0.22 0.04 0.37 -0.75 4.76 4.20 1zeiD1 ASN 50 HB2 -0.36 0.20 0.03 -0.04 2.88 2.70 1zeiD1 ASN 50 HB3 -0.36 -0.06 0.03 -0.04 2.79 2.36 1zeiD1 ASN 50 HD21 -0.24 -0.09 -0.06 -0.04 7.03 6.60 1zeiD1 ASN 50 HD22 -0.13 -0.01 0.00 -0.04 7.74 7.56 1zeiD1 TYR 51 H 0.07 0.55 -0.24 -0.55 8.29 8.12 1zeiD1 TYR 51 HA -0.12 0.08 0.77 -0.75 4.56 4.53 1zeiD1 TYR 51 HB2 -0.08 0.11 0.07 -0.04 3.06 3.12 1zeiD1 TYR 51 HB3 -0.09 -0.09 0.11 -0.04 2.98 2.87 1zeiD1 TYR 51 HD2 -0.09 0.06 0.11 -0.04 7.15 7.19 1zeiD1 TYR 51 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.70 1zeiD1 CYS 52 H -0.02 0.34 -0.35 -0.55 8.50 7.92 1zeiD1 CYS 52 HA 0.10 -0.00 0.35 -0.75 4.58 4.27 1zeiD1 CYS 52 HB2 0.01 0.05 0.09 -0.04 2.97 3.08 1zeiD1 CYS 52 HB3 0.07 0.09 0.21 -0.04 2.97 3.30 1zeiD1 ASN 53 H 0.15 0.59 0.12 -0.55 8.53 8.85 1zeiD1 ASN 53 HA 0.13 0.17 0.55 -0.75 4.76 4.87 1zeiD1 ASN 53 HB2 0.33 -0.12 -0.07 -0.04 2.88 2.98 1zeiD1 ASN 53 HB3 0.17 0.27 -0.09 -0.04 2.79 3.10 1zeiD1 ASN 53 HD21 0.12 -0.05 -0.01 -0.04 7.03 7.05 1zeiD1 ASN 53 HD22 0.81 -0.06 -0.05 -0.04 7.74 8.40