============================================================================= 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. HIS 5 0.900 -8.703 3.159 3.670 -99.200 -91.000 TYR 10 0.840 2.735 0.980 -6.402 -99.200 -91.000 PHE 15 1.000 6.659 -6.354 -11.038 -99.200 -91.000 HIS 23 0.900 2.327 3.747 -3.057 -99.200 -91.000 HIS 29 0.900 2.575 8.854 9.649 -99.200 -91.000 HIS 36 0.900 -3.280 -6.016 -1.485 -99.200 -91.000 TRP 38 1.040 -0.308 -6.397 -12.703 -99.200 -91.000 TRP6 38 1.020 -0.683 -8.598 -11.934 -99.200 -91.000 PHE 41 1.000 -5.642 -2.662 -2.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jkzA16 LYS 1 HA -0.00 -0.02 0.17 -0.75 4.32 3.71 1jkzA16 LYS 1 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 1jkzA16 LYS 1 HB3 0.00 0.02 0.12 -0.04 1.79 1.90 1jkzA16 LYS 1 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 1jkzA16 LYS 1 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.45 1jkzA16 LYS 1 HD2 0.00 -0.01 0.03 -0.04 1.69 1.66 1jkzA16 LYS 1 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1jkzA16 LYS 1 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1jkzA16 LYS 1 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1jkzA16 THR 2 H -0.01 0.24 0.15 -0.55 8.28 8.12 1jkzA16 THR 2 HA -0.00 0.04 0.69 -0.75 4.39 4.36 1jkzA16 THR 2 HB -0.01 -0.04 -0.03 -0.04 4.32 4.20 1jkzA16 THR 2 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 1jkzA16 CYS 3 H -0.03 0.71 0.31 -0.55 8.50 8.95 1jkzA16 CYS 3 HA -0.10 0.16 0.99 -0.75 4.58 4.87 1jkzA16 CYS 3 HB2 -0.04 0.01 0.06 -0.04 2.97 2.96 1jkzA16 CYS 3 HB3 -0.27 0.02 -0.03 -0.04 2.97 2.64 1jkzA16 GLU 4 H -0.19 0.19 0.17 -0.55 8.60 8.23 1jkzA16 GLU 4 HA -0.08 0.40 1.06 -0.75 4.29 4.91 1jkzA16 GLU 4 HB2 0.08 -0.03 -0.13 -0.04 2.09 1.97 1jkzA16 GLU 4 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.82 1jkzA16 GLU 4 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 1jkzA16 GLU 4 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.20 1jkzA16 HIS 5 H 0.00 0.98 0.39 -0.55 8.41 9.23 1jkzA16 HIS 5 HA -0.02 0.15 0.98 -0.75 4.63 4.99 1jkzA16 HIS 5 HB2 -0.03 0.02 0.03 -0.04 3.26 3.24 1jkzA16 HIS 5 HB3 -0.05 0.04 -0.03 -0.04 3.20 3.12 1jkzA16 HIS 5 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.79 1jkzA16 HIS 5 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 1jkzA16 LEU 6 H -0.13 0.18 0.15 -0.55 8.37 8.02 1jkzA16 LEU 6 HA -0.53 0.23 0.88 -0.75 4.35 4.17 1jkzA16 LEU 6 HB2 -1.79 -0.04 -0.03 -0.04 1.64 -0.26 1jkzA16 LEU 6 HB3 -0.41 -0.01 0.11 -0.04 1.64 1.29 1jkzA16 LEU 6 HG -0.22 0.04 -0.46 -0.04 1.64 0.96 1jkzA16 LEU 6 HD13 -0.46 0.02 -0.04 -0.04 0.93 0.41 1jkzA16 LEU 6 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 1jkzA16 ALA 7 H -0.14 0.53 0.31 -0.55 8.40 8.55 1jkzA16 ALA 7 HA -0.03 0.11 0.67 -0.75 4.34 4.33 1jkzA16 ALA 7 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 1jkzA16 ASP 8 H 0.02 0.19 0.16 -0.55 8.40 8.22 1jkzA16 ASP 8 HA 0.05 0.14 0.56 -0.75 4.63 4.62 1jkzA16 ASP 8 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1jkzA16 ASP 8 HB3 0.03 0.02 0.11 -0.04 2.70 2.81 1jkzA16 THR 9 H 0.13 0.04 -0.22 -0.55 8.28 7.69 1jkzA16 THR 9 HA 0.08 0.24 0.90 -0.75 4.39 4.86 1jkzA16 THR 9 HB 0.09 0.05 0.12 -0.04 4.32 4.53 1jkzA16 THR 9 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1jkzA16 TYR 10 H 0.15 0.25 -0.28 -0.55 8.29 7.86 1jkzA16 TYR 10 HA -0.57 0.22 0.76 -0.75 4.56 4.22 1jkzA16 TYR 10 HB2 0.02 0.06 -0.09 -0.04 3.06 3.01 1jkzA16 TYR 10 HB3 -0.03 0.06 0.02 -0.04 2.98 2.99 1jkzA16 TYR 10 HD2 -0.78 0.19 -0.02 -0.04 7.15 6.50 1jkzA16 TYR 10 HE2 -0.03 0.12 -0.49 -0.04 6.85 6.41 1jkzA16 ARG 11 H -1.99 0.15 -0.01 -0.55 8.46 6.06 1jkzA16 ARG 11 HA -0.25 0.23 0.79 -0.75 4.34 4.35 1jkzA16 ARG 11 HB2 -0.55 0.01 0.04 -0.04 1.90 1.36 1jkzA16 ARG 11 HB3 -0.25 0.01 0.14 -0.04 1.80 1.66 1jkzA16 ARG 11 HG2 -0.23 0.08 -0.16 -0.04 1.67 1.32 1jkzA16 ARG 11 HG3 -0.56 -0.04 -0.04 -0.04 1.67 0.99 1jkzA16 ARG 11 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.09 1jkzA16 ARG 11 HD3 -0.17 -0.04 -0.00 -0.04 3.22 2.97 1jkzA16 GLY 12 H -0.21 0.07 -0.36 -0.55 8.43 7.39 1jkzA16 GLY 12 HA2 0.06 0.05 0.27 -0.51 4.01 3.87 1jkzA16 GLY 12 HA3 -0.01 0.12 0.81 -0.51 4.01 4.42 1jkzA16 VAL 13 H 0.10 0.15 0.13 -0.55 8.24 8.07 1jkzA16 VAL 13 HA 0.17 0.21 0.57 -0.75 4.13 4.32 1jkzA16 VAL 13 HB 0.30 -0.01 0.02 -0.04 2.12 2.38 1jkzA16 VAL 13 HG13 -1.04 -0.00 -0.05 -0.04 0.97 -0.16 1jkzA16 VAL 13 HG23 0.32 0.02 0.04 -0.04 0.95 1.29 1jkzA16 CYS 14 H -0.10 0.12 0.04 -0.55 8.50 8.02 1jkzA16 CYS 14 HA 0.31 0.12 0.80 -0.75 4.58 5.06 1jkzA16 CYS 14 HB2 0.20 0.04 -0.30 -0.04 2.97 2.87 1jkzA16 CYS 14 HB3 -0.01 0.01 0.06 -0.04 2.97 2.99 1jkzA16 PHE 15 H 0.33 0.09 0.09 -0.55 8.34 8.30 1jkzA16 PHE 15 HA -0.16 0.26 0.93 -0.75 4.62 4.91 1jkzA16 PHE 15 HB2 -0.06 -0.09 0.14 -0.04 3.15 3.09 1jkzA16 PHE 15 HB3 -0.09 0.03 0.00 -0.04 3.06 2.97 1jkzA16 PHE 15 HD2 -0.10 -0.01 -0.16 -0.04 7.28 6.96 1jkzA16 PHE 15 HE2 -0.11 0.02 -0.10 -0.04 7.38 7.14 1jkzA16 PHE 15 HZ -0.10 0.02 -0.05 -0.04 7.32 7.15 1jkzA16 THR 16 H 0.15 0.07 0.17 -0.55 8.28 8.12 1jkzA16 THR 16 HA 0.03 0.24 0.78 -0.75 4.39 4.69 1jkzA16 THR 16 HB 0.02 -0.02 0.12 -0.04 4.32 4.41 1jkzA16 THR 16 HG23 0.03 0.04 0.03 -0.04 1.22 1.27 1jkzA16 ASN 17 H 0.01 0.25 0.21 -0.55 8.53 8.45 1jkzA16 ASN 17 HA -0.01 0.04 0.43 -0.75 4.76 4.47 1jkzA16 ASN 17 HB2 -0.00 -0.01 0.17 -0.04 2.88 3.00 1jkzA16 ASN 17 HB3 -0.01 0.10 0.14 -0.04 2.79 2.97 1jkzA16 ASN 17 HD21 -0.01 -0.01 0.11 -0.04 7.03 7.08 1jkzA16 ASN 17 HD22 -0.02 0.07 0.09 -0.04 7.74 7.84 1jkzA16 ALA 18 H 0.02 0.09 -0.18 -0.55 8.40 7.79 1jkzA16 ALA 18 HA 0.03 0.07 0.38 -0.75 4.34 4.07 1jkzA16 ALA 18 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 1jkzA16 SER 19 H 0.07 0.21 -0.46 -0.55 8.46 7.73 1jkzA16 SER 19 HA 0.12 0.06 0.33 -0.75 4.49 4.24 1jkzA16 SER 19 HB2 0.17 0.14 0.07 -0.04 3.95 4.29 1jkzA16 SER 19 HB3 0.26 0.05 0.02 -0.04 3.93 4.21 1jkzA16 CYS 20 H 0.09 0.29 -0.28 -0.55 8.50 8.05 1jkzA16 CYS 20 HA 0.15 0.09 0.49 -0.75 4.58 4.57 1jkzA16 CYS 20 HB2 0.01 0.10 -0.30 -0.04 2.97 2.74 1jkzA16 CYS 20 HB3 0.02 -0.04 -0.35 -0.04 2.97 2.56 1jkzA16 ASP 21 H 0.05 0.53 0.01 -0.55 8.40 8.44 1jkzA16 ASP 21 HA 0.02 -0.05 0.39 -0.75 4.63 4.23 1jkzA16 ASP 21 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 1jkzA16 ASP 21 HB3 0.03 -0.08 0.20 -0.04 2.70 2.80 1jkzA16 ASP 22 H 0.06 0.38 -0.02 -0.55 8.40 8.27 1jkzA16 ASP 22 HA 0.03 0.04 0.31 -0.75 4.63 4.25 1jkzA16 ASP 22 HB2 0.04 -0.02 0.09 -0.04 2.71 2.79 1jkzA16 ASP 22 HB3 0.09 0.05 0.08 -0.04 2.70 2.88 1jkzA16 HIS 23 H 0.20 0.23 -0.38 -0.55 8.41 7.92 1jkzA16 HIS 23 HA 0.08 0.01 0.29 -0.75 4.63 4.26 1jkzA16 HIS 23 HB2 0.24 0.09 0.16 -0.04 3.26 3.70 1jkzA16 HIS 23 HB3 0.09 0.04 0.18 -0.04 3.20 3.46 1jkzA16 HIS 23 HD2 0.13 0.01 0.04 -0.04 6.97 7.10 1jkzA16 HIS 23 HE1 -0.03 0.00 -0.13 -0.04 7.75 7.56 1jkzA16 CYS 24 H 0.01 0.95 -0.18 -0.55 8.50 8.73 1jkzA16 CYS 24 HA -0.22 -0.10 0.34 -0.75 4.58 3.85 1jkzA16 CYS 24 HB2 -0.02 0.14 0.09 -0.04 2.97 3.13 1jkzA16 CYS 24 HB3 -0.04 -0.03 -0.16 -0.04 2.97 2.70 1jkzA16 LYS 25 H -0.02 0.79 -0.02 -0.55 8.42 8.62 1jkzA16 LYS 25 HA -0.08 -0.00 0.28 -0.75 4.32 3.77 1jkzA16 LYS 25 HB2 -0.02 0.01 0.08 -0.04 1.87 1.91 1jkzA16 LYS 25 HB3 -0.06 -0.05 -0.04 -0.04 1.79 1.60 1jkzA16 LYS 25 HG2 -0.07 0.14 -0.01 -0.04 1.46 1.48 1jkzA16 LYS 25 HG3 -0.03 0.03 -0.08 -0.04 1.46 1.34 1jkzA16 LYS 25 HD2 -0.01 -0.11 -0.12 -0.04 1.69 1.40 1jkzA16 LYS 25 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1jkzA16 LYS 25 HE2 -0.03 0.08 0.03 -0.04 2.99 3.03 1jkzA16 LYS 25 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1jkzA16 ASN 26 H 0.01 0.88 -0.17 -0.55 8.53 8.71 1jkzA16 ASN 26 HA 0.01 0.05 0.57 -0.75 4.76 4.64 1jkzA16 ASN 26 HB2 0.06 0.06 -0.03 -0.04 2.88 2.93 1jkzA16 ASN 26 HB3 0.05 -0.05 -0.03 -0.04 2.79 2.71 1jkzA16 ASN 26 HD21 0.05 -0.02 -0.17 -0.04 7.03 6.84 1jkzA16 ASN 26 HD22 0.02 -0.07 -0.06 -0.04 7.74 7.60 1jkzA16 LYS 27 H -0.01 0.82 0.03 -0.55 8.42 8.70 1jkzA16 LYS 27 HA 0.03 0.06 0.70 -0.75 4.32 4.35 1jkzA16 LYS 27 HB2 -0.24 0.05 0.10 -0.04 1.87 1.75 1jkzA16 LYS 27 HB3 -0.02 -0.14 -0.01 -0.04 1.79 1.58 1jkzA16 LYS 27 HG2 0.24 0.00 0.06 -0.04 1.46 1.72 1jkzA16 LYS 27 HG3 0.39 -0.01 0.01 -0.04 1.46 1.81 1jkzA16 LYS 27 HD2 0.12 -0.10 0.05 -0.04 1.69 1.72 1jkzA16 LYS 27 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 1jkzA16 LYS 27 HE2 0.16 -0.07 -0.02 -0.04 2.99 3.02 1jkzA16 LYS 27 HE3 0.20 0.41 0.11 -0.04 2.99 3.66 1jkzA16 ALA 28 H -0.08 0.42 0.10 -0.55 8.40 8.29 1jkzA16 ALA 28 HA 0.01 0.15 0.89 -0.75 4.34 4.64 1jkzA16 ALA 28 HB3 -0.03 -0.05 0.02 -0.04 1.41 1.31 1jkzA16 HIS 29 H 0.11 0.19 -0.17 -0.55 8.41 7.99 1jkzA16 HIS 29 HA -0.00 0.20 0.33 -0.75 4.63 4.40 1jkzA16 HIS 29 HB2 -0.00 0.06 0.12 -0.04 3.26 3.39 1jkzA16 HIS 29 HB3 -0.00 -0.07 0.14 -0.04 3.20 3.22 1jkzA16 HIS 29 HD2 0.00 0.00 0.03 -0.04 6.97 6.97 1jkzA16 HIS 29 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.62 1jkzA16 LEU 30 H -0.01 0.21 0.19 -0.55 8.37 8.22 1jkzA16 LEU 30 HA 0.09 0.12 0.91 -0.75 4.35 4.72 1jkzA16 LEU 30 HB2 0.01 0.11 0.07 -0.04 1.64 1.79 1jkzA16 LEU 30 HB3 0.03 -0.05 0.23 -0.04 1.64 1.80 1jkzA16 LEU 30 HG 0.06 -0.10 -0.02 -0.04 1.64 1.54 1jkzA16 LEU 30 HD13 0.07 0.01 -0.55 -0.04 0.93 0.42 1jkzA16 LEU 30 HD23 0.07 -0.05 -0.36 -0.04 0.89 0.51 1jkzA16 ILE 31 H 0.02 0.25 0.27 -0.55 8.25 8.24 1jkzA16 ILE 31 HA -0.01 0.13 0.62 -0.75 4.18 4.16 1jkzA16 ILE 31 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 1jkzA16 ILE 31 HG12 0.02 0.20 0.23 -0.04 1.49 1.90 1jkzA16 ILE 31 HG13 0.01 -0.04 0.08 -0.04 1.21 1.23 1jkzA16 ILE 31 HG23 0.02 -0.01 0.05 -0.04 0.93 0.96 1jkzA16 ILE 31 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.79 1jkzA16 SER 32 H 0.01 0.24 0.20 -0.55 8.46 8.37 1jkzA16 SER 32 HA -0.00 0.13 0.50 -0.75 4.49 4.36 1jkzA16 SER 32 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1jkzA16 SER 32 HB3 0.00 0.18 -0.13 -0.04 3.93 3.94 1jkzA16 GLY 33 H 0.01 0.22 0.17 -0.55 8.43 8.28 1jkzA16 GLY 33 HA2 0.05 0.16 0.74 -0.51 4.01 4.44 1jkzA16 GLY 33 HA3 0.02 0.07 0.20 -0.51 4.01 3.79 1jkzA16 THR 34 H 0.04 0.41 0.23 -0.55 8.28 8.41 1jkzA16 THR 34 HA -0.05 0.14 0.94 -0.75 4.39 4.66 1jkzA16 THR 34 HB -0.07 0.02 -0.08 -0.04 4.32 4.15 1jkzA16 THR 34 HG23 -0.25 0.01 -0.12 -0.04 1.22 0.81 1jkzA16 CYS 35 H -0.14 0.11 0.09 -0.55 8.50 8.01 1jkzA16 CYS 35 HA -0.07 0.15 0.66 -0.75 4.58 4.56 1jkzA16 CYS 35 HB2 -0.13 -0.01 0.05 -0.04 2.97 2.84 1jkzA16 CYS 35 HB3 -0.14 0.22 -0.08 -0.04 2.97 2.94 1jkzA16 HIS 36 H 0.07 0.62 0.29 -0.55 8.41 8.84 1jkzA16 HIS 36 HA -0.07 0.24 0.85 -0.75 4.63 4.90 1jkzA16 HIS 36 HB2 -0.07 0.02 -0.06 -0.04 3.26 3.12 1jkzA16 HIS 36 HB3 -0.35 -0.14 0.13 -0.04 3.20 2.80 1jkzA16 HIS 36 HD2 -0.23 0.02 -0.03 -0.04 6.97 6.68 1jkzA16 HIS 36 HE1 -0.06 0.02 -0.10 -0.04 7.75 7.57 1jkzA16 ASN 37 H 0.16 0.16 0.07 -0.55 8.53 8.37 1jkzA16 ASN 37 HA 0.53 0.10 0.44 -0.75 4.76 5.08 1jkzA16 ASN 37 HB2 0.16 -0.00 0.18 -0.04 2.88 3.18 1jkzA16 ASN 37 HB3 0.11 0.05 0.11 -0.04 2.79 3.02 1jkzA16 ASN 37 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 1jkzA16 ASN 37 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 1jkzA16 TRP 38 H 0.41 0.59 0.50 -0.55 7.97 8.92 1jkzA16 TRP 38 HA 0.01 -0.14 0.43 -0.75 4.62 4.17 1jkzA16 TRP 38 HB2 0.05 0.20 -0.17 -0.04 3.23 3.27 1jkzA16 TRP 38 HB3 0.06 -0.01 0.21 -0.04 3.23 3.45 1jkzA16 TRP 38 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 1jkzA16 TRP 38 HE1 -0.02 0.00 -0.00 -0.04 10.20 10.14 1jkzA16 TRP 38 HE3 -0.02 -0.27 0.05 -0.04 7.59 7.30 1jkzA16 TRP 38 HZ2 -0.05 -0.00 -0.00 -0.04 7.44 7.35 1jkzA16 TRP 38 HZ3 -0.04 0.00 0.01 -0.04 7.13 7.05 1jkzA16 TRP 38 HH2 -0.05 0.00 0.00 -0.04 7.19 7.10 1jkzA16 LYS 39 H 0.28 0.08 -0.62 -0.55 8.42 7.61 1jkzA16 LYS 39 HA 0.24 0.30 0.72 -0.75 4.32 4.82 1jkzA16 LYS 39 HB2 0.63 -0.12 -0.24 -0.04 1.87 2.09 1jkzA16 LYS 39 HB3 0.19 -0.03 -0.01 -0.04 1.79 1.90 1jkzA16 LYS 39 HG2 0.21 0.08 -0.07 -0.04 1.46 1.64 1jkzA16 LYS 39 HG3 0.30 0.25 -0.56 -0.04 1.46 1.41 1jkzA16 LYS 39 HD2 0.33 -0.07 -0.09 -0.04 1.69 1.82 1jkzA16 LYS 39 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.65 1jkzA16 LYS 39 HE2 0.11 0.01 -0.04 -0.04 2.99 3.04 1jkzA16 LYS 39 HE3 0.14 0.06 -0.04 -0.04 2.99 3.11 1jkzA16 CYS 40 H -0.05 0.27 0.09 -0.55 8.50 8.27 1jkzA16 CYS 40 HA 0.06 0.25 1.01 -0.75 4.58 5.15 1jkzA16 CYS 40 HB2 -0.53 0.01 0.07 -0.04 2.97 2.47 1jkzA16 CYS 40 HB3 -0.05 0.04 -0.09 -0.04 2.97 2.83 1jkzA16 PHE 41 H 0.52 0.37 0.18 -0.55 8.34 8.85 1jkzA16 PHE 41 HA 0.03 0.28 0.94 -0.75 4.62 5.12 1jkzA16 PHE 41 HB2 0.22 -0.03 0.01 -0.04 3.15 3.31 1jkzA16 PHE 41 HB3 -0.03 0.04 -0.21 -0.04 3.06 2.82 1jkzA16 PHE 41 HD2 0.03 -0.03 -0.35 -0.04 7.28 6.88 1jkzA16 PHE 41 HE2 0.00 0.00 -0.16 -0.04 7.38 7.18 1jkzA16 PHE 41 HZ -0.01 0.04 -0.08 -0.04 7.32 7.23 1jkzA16 CYS 42 H 0.06 1.02 0.42 -0.55 8.50 9.45 1jkzA16 CYS 42 HA 0.05 0.15 1.07 -0.75 4.58 5.10 1jkzA16 CYS 42 HB2 0.02 0.00 0.10 -0.04 2.97 3.06 1jkzA16 CYS 42 HB3 0.01 0.08 0.06 -0.04 2.97 3.08 1jkzA16 THR 43 H 0.03 0.58 0.39 -0.55 8.28 8.74 1jkzA16 THR 43 HA -0.01 0.39 1.11 -0.75 4.39 5.13 1jkzA16 THR 43 HB 0.01 0.02 -0.06 -0.04 4.32 4.24 1jkzA16 THR 43 HG23 0.03 -0.03 -0.21 -0.04 1.22 0.97 1jkzA16 GLN 44 H -0.01 0.84 0.42 -0.55 8.47 9.18 1jkzA16 GLN 44 HA 0.04 0.08 0.98 -0.75 4.36 4.71 1jkzA16 GLN 44 HB2 0.09 0.03 -0.13 -0.04 2.15 2.10 1jkzA16 GLN 44 HB3 0.09 -0.01 0.01 -0.04 2.02 2.07 1jkzA16 GLN 44 HG2 0.05 0.16 -0.10 -0.04 2.40 2.47 1jkzA16 GLN 44 HG3 0.06 -0.02 0.12 -0.04 2.39 2.50 1jkzA16 GLN 44 HE21 0.05 0.07 -0.02 -0.04 6.97 7.04 1jkzA16 GLN 44 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1jkzA16 ASN 45 H 0.03 0.13 0.17 -0.55 8.53 8.32 1jkzA16 ASN 45 HA 0.01 0.11 0.54 -0.75 4.76 4.67 1jkzA16 ASN 45 HB2 0.02 -0.00 0.18 -0.04 2.88 3.04 1jkzA16 ASN 45 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 1jkzA16 ASN 45 HD21 0.03 0.02 0.09 -0.04 7.03 7.13 1jkzA16 ASN 45 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 1jkzA16 CYS 46 H 0.01 0.38 0.14 -0.55 8.50 8.48 1jkzA16 CYS 46 HA 0.02 0.17 0.43 -0.75 4.58 4.44 1jkzA16 CYS 46 HB2 0.02 0.01 -0.01 -0.04 2.97 2.94 1jkzA16 CYS 46 HB3 0.03 0.08 -0.28 -0.04 2.97 2.77