============================================================================= 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 -8.877 3.085 3.927 -99.200 -91.000 TYR 10 0.840 2.287 0.864 -6.328 -99.200 -91.000 PHE 15 1.000 8.556 -5.693 -11.636 -99.200 -91.000 HIS 23 0.900 2.295 3.779 -2.920 -99.200 -91.000 HIS 29 0.900 3.943 9.033 9.389 -99.200 -91.000 HIS 36 0.900 -3.286 -6.534 -1.190 -99.200 -91.000 TRP 38 1.040 0.516 -5.654 -12.492 -99.200 -91.000 TRP6 38 1.020 0.267 -7.957 -12.033 -99.200 -91.000 PHE 41 1.000 -5.633 -3.039 -2.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jkzA20 LYS 1 HA -0.01 -0.02 0.15 -0.75 4.32 3.69 1jkzA20 LYS 1 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 1jkzA20 LYS 1 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.87 1jkzA20 LYS 1 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 1jkzA20 LYS 1 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1jkzA20 LYS 1 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1jkzA20 LYS 1 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1jkzA20 LYS 1 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1jkzA20 LYS 1 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1jkzA20 THR 2 H -0.01 0.29 0.13 -0.55 8.28 8.14 1jkzA20 THR 2 HA -0.02 -0.03 0.80 -0.75 4.39 4.39 1jkzA20 THR 2 HB -0.02 0.03 -0.06 -0.04 4.32 4.23 1jkzA20 THR 2 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 1jkzA20 CYS 3 H -0.04 0.37 0.26 -0.55 8.50 8.54 1jkzA20 CYS 3 HA -0.09 0.15 1.01 -0.75 4.58 4.90 1jkzA20 CYS 3 HB2 -0.18 0.06 -0.02 -0.04 2.97 2.79 1jkzA20 CYS 3 HB3 -0.04 -0.01 -0.02 -0.04 2.97 2.87 1jkzA20 GLU 4 H -0.15 0.16 0.20 -0.55 8.60 8.27 1jkzA20 GLU 4 HA -0.18 0.22 1.09 -0.75 4.29 4.68 1jkzA20 GLU 4 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 1jkzA20 GLU 4 HB3 0.10 0.02 -0.00 -0.04 1.99 2.07 1jkzA20 GLU 4 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1jkzA20 GLU 4 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.09 1jkzA20 HIS 5 H -0.05 0.50 0.30 -0.55 8.41 8.62 1jkzA20 HIS 5 HA -0.10 0.15 0.92 -0.75 4.63 4.85 1jkzA20 HIS 5 HB2 -0.05 -0.02 0.01 -0.04 3.26 3.17 1jkzA20 HIS 5 HB3 -0.07 0.06 -0.02 -0.04 3.20 3.13 1jkzA20 HIS 5 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.76 1jkzA20 HIS 5 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 1jkzA20 LEU 6 H -0.24 0.17 0.15 -0.55 8.37 7.90 1jkzA20 LEU 6 HA -0.42 0.24 0.88 -0.75 4.35 4.30 1jkzA20 LEU 6 HB2 -1.88 -0.04 -0.01 -0.04 1.64 -0.34 1jkzA20 LEU 6 HB3 -0.46 -0.01 0.10 -0.04 1.64 1.23 1jkzA20 LEU 6 HG -0.32 -0.06 -0.11 -0.04 1.64 1.11 1jkzA20 LEU 6 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.74 1jkzA20 LEU 6 HD23 -0.06 0.05 -0.44 -0.04 0.89 0.40 1jkzA20 ALA 7 H -0.08 0.70 0.35 -0.55 8.40 8.82 1jkzA20 ALA 7 HA -0.01 0.10 0.71 -0.75 4.34 4.38 1jkzA20 ALA 7 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1jkzA20 ASP 8 H 0.03 0.21 0.16 -0.55 8.40 8.26 1jkzA20 ASP 8 HA 0.08 0.13 0.48 -0.75 4.63 4.56 1jkzA20 ASP 8 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 1jkzA20 ASP 8 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 1jkzA20 THR 9 H 0.15 0.02 -0.39 -0.55 8.28 7.52 1jkzA20 THR 9 HA 0.10 0.25 0.88 -0.75 4.39 4.86 1jkzA20 THR 9 HB 0.08 -0.02 0.01 -0.04 4.32 4.35 1jkzA20 THR 9 HG23 0.16 -0.00 0.04 -0.04 1.22 1.38 1jkzA20 TYR 10 H 0.18 0.26 -0.44 -0.55 8.29 7.74 1jkzA20 TYR 10 HA -0.53 0.15 0.73 -0.75 4.56 4.15 1jkzA20 TYR 10 HB2 0.12 0.07 -0.06 -0.04 3.06 3.15 1jkzA20 TYR 10 HB3 0.02 0.15 0.03 -0.04 2.98 3.13 1jkzA20 TYR 10 HD2 -0.61 0.17 -0.06 -0.04 7.15 6.61 1jkzA20 TYR 10 HE2 -0.03 0.05 -0.36 -0.04 6.85 6.47 1jkzA20 ARG 11 H -1.82 0.03 -0.04 -0.55 8.46 6.07 1jkzA20 ARG 11 HA -0.22 0.24 0.78 -0.75 4.34 4.38 1jkzA20 ARG 11 HB2 -0.59 0.01 0.01 -0.04 1.90 1.29 1jkzA20 ARG 11 HB3 -0.24 -0.02 0.12 -0.04 1.80 1.62 1jkzA20 ARG 11 HG2 -0.25 0.11 -0.21 -0.04 1.67 1.28 1jkzA20 ARG 11 HG3 -0.65 -0.04 -0.09 -0.04 1.67 0.86 1jkzA20 ARG 11 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.06 1jkzA20 ARG 11 HD3 -0.20 -0.05 -0.03 -0.04 3.22 2.91 1jkzA20 GLY 12 H -0.18 0.06 0.03 -0.55 8.43 7.80 1jkzA20 GLY 12 HA2 0.03 0.25 0.77 -0.51 4.01 4.55 1jkzA20 GLY 12 HA3 0.02 -0.06 0.39 -0.51 4.01 3.86 1jkzA20 VAL 13 H 0.10 0.09 0.14 -0.55 8.24 8.02 1jkzA20 VAL 13 HA -0.03 0.16 0.71 -0.75 4.13 4.21 1jkzA20 VAL 13 HB 0.17 -0.03 0.06 -0.04 2.12 2.29 1jkzA20 VAL 13 HG13 -0.83 0.01 -0.05 -0.04 0.97 0.05 1jkzA20 VAL 13 HG23 0.41 0.02 0.00 -0.04 0.95 1.34 1jkzA20 CYS 14 H -0.71 0.13 0.15 -0.55 8.50 7.52 1jkzA20 CYS 14 HA 0.09 0.13 0.76 -0.75 4.58 4.80 1jkzA20 CYS 14 HB2 0.13 0.07 -0.13 -0.04 2.97 3.00 1jkzA20 CYS 14 HB3 -0.27 -0.05 0.02 -0.04 2.97 2.63 1jkzA20 PHE 15 H 0.22 0.04 0.15 -0.55 8.34 8.19 1jkzA20 PHE 15 HA -0.17 0.26 0.94 -0.75 4.62 4.89 1jkzA20 PHE 15 HB2 -0.07 -0.07 0.11 -0.04 3.15 3.09 1jkzA20 PHE 15 HB3 -0.07 0.04 0.02 -0.04 3.06 3.00 1jkzA20 PHE 15 HD2 -0.09 -0.05 -0.16 -0.04 7.28 6.94 1jkzA20 PHE 15 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.22 1jkzA20 PHE 15 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 1jkzA20 THR 16 H 0.12 0.06 0.21 -0.55 8.28 8.13 1jkzA20 THR 16 HA 0.01 0.29 1.01 -0.75 4.39 4.95 1jkzA20 THR 16 HB 0.01 0.00 0.12 -0.04 4.32 4.42 1jkzA20 THR 16 HG23 0.03 0.07 -0.10 -0.04 1.22 1.18 1jkzA20 ASN 17 H -0.01 0.28 0.18 -0.55 8.53 8.44 1jkzA20 ASN 17 HA -0.03 0.01 0.42 -0.75 4.76 4.40 1jkzA20 ASN 17 HB2 -0.02 0.02 0.13 -0.04 2.88 2.98 1jkzA20 ASN 17 HB3 -0.03 0.07 0.13 -0.04 2.79 2.92 1jkzA20 ASN 17 HD21 -0.05 0.01 0.08 -0.04 7.03 7.03 1jkzA20 ASN 17 HD22 -0.06 0.07 0.06 -0.04 7.74 7.78 1jkzA20 ALA 18 H 0.01 0.06 -0.40 -0.55 8.40 7.52 1jkzA20 ALA 18 HA 0.02 0.07 0.40 -0.75 4.34 4.08 1jkzA20 ALA 18 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 1jkzA20 SER 19 H 0.06 0.41 -0.18 -0.55 8.46 8.20 1jkzA20 SER 19 HA 0.11 0.06 0.33 -0.75 4.49 4.24 1jkzA20 SER 19 HB2 0.24 0.04 -0.01 -0.04 3.95 4.18 1jkzA20 SER 19 HB3 0.10 -0.06 0.15 -0.04 3.93 4.08 1jkzA20 CYS 20 H 0.07 0.25 -0.29 -0.55 8.50 7.98 1jkzA20 CYS 20 HA 0.13 0.08 0.46 -0.75 4.58 4.50 1jkzA20 CYS 20 HB2 -0.02 0.18 -0.13 -0.04 2.97 2.96 1jkzA20 CYS 20 HB3 -0.02 -0.03 -0.53 -0.04 2.97 2.35 1jkzA20 ASP 21 H 0.03 0.32 0.05 -0.55 8.40 8.26 1jkzA20 ASP 21 HA 0.01 -0.07 0.41 -0.75 4.63 4.22 1jkzA20 ASP 21 HB2 0.01 0.05 0.18 -0.04 2.71 2.91 1jkzA20 ASP 21 HB3 0.02 -0.05 0.23 -0.04 2.70 2.86 1jkzA20 ASP 22 H 0.06 0.44 -0.02 -0.55 8.40 8.33 1jkzA20 ASP 22 HA 0.05 0.05 0.32 -0.75 4.63 4.29 1jkzA20 ASP 22 HB2 0.05 -0.03 0.09 -0.04 2.71 2.77 1jkzA20 ASP 22 HB3 0.09 0.03 0.06 -0.04 2.70 2.84 1jkzA20 HIS 23 H 0.19 0.23 -0.38 -0.55 8.41 7.91 1jkzA20 HIS 23 HA 0.08 -0.00 0.32 -0.75 4.63 4.27 1jkzA20 HIS 23 HB2 0.19 0.08 0.19 -0.04 3.26 3.68 1jkzA20 HIS 23 HB3 0.06 -0.01 0.28 -0.04 3.20 3.48 1jkzA20 HIS 23 HD2 0.12 -0.02 0.02 -0.04 6.97 7.05 1jkzA20 HIS 23 HE1 0.00 0.03 -0.14 -0.04 7.75 7.60 1jkzA20 CYS 24 H -0.02 1.08 -0.08 -0.55 8.50 8.93 1jkzA20 CYS 24 HA -0.27 -0.08 0.32 -0.75 4.58 3.80 1jkzA20 CYS 24 HB2 -0.04 0.09 -0.08 -0.04 2.97 2.89 1jkzA20 CYS 24 HB3 -0.06 0.02 -0.17 -0.04 2.97 2.71 1jkzA20 LYS 25 H -0.01 0.70 -0.17 -0.55 8.42 8.40 1jkzA20 LYS 25 HA -0.01 -0.01 0.29 -0.75 4.32 3.83 1jkzA20 LYS 25 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 1jkzA20 LYS 25 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.70 1jkzA20 LYS 25 HG2 -0.02 0.16 -0.02 -0.04 1.46 1.54 1jkzA20 LYS 25 HG3 -0.01 0.07 -0.05 -0.04 1.46 1.43 1jkzA20 LYS 25 HD2 0.02 -0.12 -0.19 -0.04 1.69 1.36 1jkzA20 LYS 25 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1jkzA20 LYS 25 HE2 -0.01 0.10 0.06 -0.04 2.99 3.10 1jkzA20 LYS 25 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 1jkzA20 ASN 26 H 0.05 0.74 -0.12 -0.55 8.53 8.65 1jkzA20 ASN 26 HA 0.06 0.03 0.52 -0.75 4.76 4.62 1jkzA20 ASN 26 HB2 0.09 0.06 0.05 -0.04 2.88 3.03 1jkzA20 ASN 26 HB3 0.06 -0.06 -0.03 -0.04 2.79 2.73 1jkzA20 ASN 26 HD21 0.07 0.01 -0.21 -0.04 7.03 6.87 1jkzA20 ASN 26 HD22 0.05 -0.10 -0.05 -0.04 7.74 7.60 1jkzA20 LYS 27 H 0.01 0.81 0.02 -0.55 8.42 8.71 1jkzA20 LYS 27 HA 0.04 0.03 0.57 -0.75 4.32 4.22 1jkzA20 LYS 27 HB2 -0.18 -0.00 0.09 -0.04 1.87 1.74 1jkzA20 LYS 27 HB3 0.00 -0.11 -0.01 -0.04 1.79 1.63 1jkzA20 LYS 27 HG2 0.24 0.03 0.08 -0.04 1.46 1.77 1jkzA20 LYS 27 HG3 0.34 -0.03 -0.01 -0.04 1.46 1.72 1jkzA20 LYS 27 HD2 0.13 -0.07 0.05 -0.04 1.69 1.75 1jkzA20 LYS 27 HD3 0.11 -0.01 -0.04 -0.04 1.68 1.70 1jkzA20 LYS 27 HE2 0.18 -0.10 -0.00 -0.04 2.99 3.03 1jkzA20 LYS 27 HE3 0.25 0.48 0.13 -0.04 2.99 3.82 1jkzA20 ALA 28 H -0.06 0.42 0.02 -0.55 8.40 8.23 1jkzA20 ALA 28 HA 0.02 0.15 0.88 -0.75 4.34 4.63 1jkzA20 ALA 28 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 1jkzA20 HIS 29 H 0.12 0.19 -0.20 -0.55 8.41 7.97 1jkzA20 HIS 29 HA -0.01 0.29 0.39 -0.75 4.63 4.54 1jkzA20 HIS 29 HB2 -0.00 0.05 0.13 -0.04 3.26 3.41 1jkzA20 HIS 29 HB3 -0.00 -0.08 0.16 -0.04 3.20 3.23 1jkzA20 HIS 29 HD2 0.00 -0.05 0.06 -0.04 6.97 6.93 1jkzA20 HIS 29 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 1jkzA20 LEU 30 H -0.07 0.21 0.22 -0.55 8.37 8.18 1jkzA20 LEU 30 HA -0.14 0.14 0.92 -0.75 4.35 4.52 1jkzA20 LEU 30 HB2 -0.04 0.15 0.10 -0.04 1.64 1.81 1jkzA20 LEU 30 HB3 -0.04 -0.15 0.25 -0.04 1.64 1.66 1jkzA20 LEU 30 HG 0.00 -0.10 -0.12 -0.04 1.64 1.38 1jkzA20 LEU 30 HD13 -0.02 -0.04 0.17 -0.04 0.93 1.00 1jkzA20 LEU 30 HD23 0.00 0.02 -0.46 -0.04 0.89 0.41 1jkzA20 ILE 31 H -0.06 0.19 0.24 -0.55 8.25 8.07 1jkzA20 ILE 31 HA -0.08 0.13 0.58 -0.75 4.18 4.06 1jkzA20 ILE 31 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 1jkzA20 ILE 31 HG12 -0.03 0.16 0.24 -0.04 1.49 1.81 1jkzA20 ILE 31 HG13 -0.02 -0.09 0.11 -0.04 1.21 1.17 1jkzA20 ILE 31 HG23 -0.05 0.01 0.06 -0.04 0.93 0.90 1jkzA20 ILE 31 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1jkzA20 SER 32 H -0.03 0.16 0.16 -0.55 8.46 8.21 1jkzA20 SER 32 HA -0.02 0.19 0.52 -0.75 4.49 4.43 1jkzA20 SER 32 HB2 -0.01 -0.11 0.16 -0.04 3.95 3.95 1jkzA20 SER 32 HB3 -0.01 0.14 -0.20 -0.04 3.93 3.82 1jkzA20 GLY 33 H -0.01 0.18 0.12 -0.55 8.43 8.18 1jkzA20 GLY 33 HA2 0.02 0.13 0.62 -0.51 4.01 4.28 1jkzA20 GLY 33 HA3 -0.01 0.09 0.21 -0.51 4.01 3.79 1jkzA20 THR 34 H 0.02 0.48 0.25 -0.55 8.28 8.48 1jkzA20 THR 34 HA -0.08 0.13 1.02 -0.75 4.39 4.70 1jkzA20 THR 34 HB -0.15 0.04 0.02 -0.04 4.32 4.19 1jkzA20 THR 34 HG23 -0.27 0.04 0.02 -0.04 1.22 0.97 1jkzA20 CYS 35 H -0.17 0.06 0.18 -0.55 8.50 8.02 1jkzA20 CYS 35 HA -0.10 0.43 0.75 -0.75 4.58 4.91 1jkzA20 CYS 35 HB2 -0.13 -0.02 0.05 -0.04 2.97 2.82 1jkzA20 CYS 35 HB3 -0.08 -0.07 -0.05 -0.04 2.97 2.73 1jkzA20 HIS 36 H 0.07 0.84 0.20 -0.55 8.41 8.98 1jkzA20 HIS 36 HA -0.09 0.12 0.82 -0.75 4.63 4.73 1jkzA20 HIS 36 HB2 -0.68 -0.01 -0.01 -0.04 3.26 2.53 1jkzA20 HIS 36 HB3 -0.45 0.04 -0.02 -0.04 3.20 2.72 1jkzA20 HIS 36 HD2 -0.21 -0.01 0.01 -0.04 6.97 6.71 1jkzA20 HIS 36 HE1 -0.16 -0.03 -0.12 -0.04 7.75 7.40 1jkzA20 ASN 37 H 0.16 0.16 0.02 -0.55 8.53 8.33 1jkzA20 ASN 37 HA 0.61 0.02 0.34 -0.75 4.76 4.98 1jkzA20 ASN 37 HB2 0.20 0.19 -0.08 -0.04 2.88 3.15 1jkzA20 ASN 37 HB3 0.17 0.03 0.14 -0.04 2.79 3.09 1jkzA20 ASN 37 HD21 0.06 0.01 -0.04 -0.04 7.03 7.01 1jkzA20 ASN 37 HD22 0.07 0.04 -0.05 -0.04 7.74 7.76 1jkzA20 TRP 38 H 0.34 0.03 -0.03 -0.55 7.97 7.75 1jkzA20 TRP 38 HA 0.11 -0.14 0.30 -0.75 4.62 4.14 1jkzA20 TRP 38 HB2 0.07 0.22 -0.10 -0.04 3.23 3.37 1jkzA20 TRP 38 HB3 0.08 0.14 0.25 -0.04 3.23 3.66 1jkzA20 TRP 38 HD1 0.01 0.06 -0.05 -0.04 7.22 7.20 1jkzA20 TRP 38 HE1 -0.06 0.01 0.01 -0.04 10.20 10.12 1jkzA20 TRP 38 HE3 0.01 -0.35 -0.12 -0.04 7.59 7.10 1jkzA20 TRP 38 HZ2 -0.08 0.02 0.01 -0.04 7.44 7.34 1jkzA20 TRP 38 HZ3 -0.02 -0.00 0.02 -0.04 7.13 7.08 1jkzA20 TRP 38 HH2 -0.05 0.02 0.01 -0.04 7.19 7.13 1jkzA20 LYS 39 H 0.26 -0.13 -0.50 -0.55 8.42 7.50 1jkzA20 LYS 39 HA 0.31 0.23 0.71 -0.75 4.32 4.81 1jkzA20 LYS 39 HB2 0.55 0.19 -0.03 -0.04 1.87 2.54 1jkzA20 LYS 39 HB3 0.33 -0.07 0.01 -0.04 1.79 2.02 1jkzA20 LYS 39 HG2 0.25 0.05 -0.06 -0.04 1.46 1.66 1jkzA20 LYS 39 HG3 0.32 0.28 -0.50 -0.04 1.46 1.51 1jkzA20 LYS 39 HD2 0.34 0.01 -0.02 -0.04 1.69 1.98 1jkzA20 LYS 39 HD3 0.21 -0.08 -0.04 -0.04 1.68 1.72 1jkzA20 LYS 39 HE2 0.13 -0.07 -0.01 -0.04 2.99 2.99 1jkzA20 LYS 39 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.06 1jkzA20 CYS 40 H -0.00 0.30 0.11 -0.55 8.50 8.36 1jkzA20 CYS 40 HA 0.01 0.22 0.96 -0.75 4.58 5.02 1jkzA20 CYS 40 HB2 -0.42 0.06 0.07 -0.04 2.97 2.64 1jkzA20 CYS 40 HB3 -0.07 0.06 -0.14 -0.04 2.97 2.77 1jkzA20 PHE 41 H 0.36 0.64 0.24 -0.55 8.34 9.02 1jkzA20 PHE 41 HA 0.03 0.22 0.87 -0.75 4.62 4.99 1jkzA20 PHE 41 HB2 0.31 -0.01 0.03 -0.04 3.15 3.44 1jkzA20 PHE 41 HB3 0.05 0.03 -0.15 -0.04 3.06 2.96 1jkzA20 PHE 41 HD2 0.05 -0.10 -0.36 -0.04 7.28 6.82 1jkzA20 PHE 41 HE2 0.03 0.05 -0.12 -0.04 7.38 7.30 1jkzA20 PHE 41 HZ 0.03 0.05 -0.07 -0.04 7.32 7.28 1jkzA20 CYS 42 H 0.05 0.86 0.37 -0.55 8.50 9.23 1jkzA20 CYS 42 HA 0.02 0.18 1.11 -0.75 4.58 5.13 1jkzA20 CYS 42 HB2 0.01 -0.01 0.12 -0.04 2.97 3.05 1jkzA20 CYS 42 HB3 -0.02 0.10 0.13 -0.04 2.97 3.14 1jkzA20 THR 43 H 0.00 0.50 0.27 -0.55 8.28 8.50 1jkzA20 THR 43 HA -0.01 0.15 0.89 -0.75 4.39 4.66 1jkzA20 THR 43 HB -0.01 0.04 -0.06 -0.04 4.32 4.25 1jkzA20 THR 43 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 1jkzA20 GLN 44 H -0.05 0.50 0.24 -0.55 8.47 8.61 1jkzA20 GLN 44 HA -0.00 0.10 1.00 -0.75 4.36 4.70 1jkzA20 GLN 44 HB2 0.05 -0.01 -0.13 -0.04 2.15 2.03 1jkzA20 GLN 44 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1jkzA20 GLN 44 HG2 0.04 0.06 -0.34 -0.04 2.40 2.13 1jkzA20 GLN 44 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1jkzA20 GLN 44 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1jkzA20 GLN 44 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 1jkzA20 ASN 45 H -0.00 0.15 0.16 -0.55 8.53 8.29 1jkzA20 ASN 45 HA -0.01 0.03 0.64 -0.75 4.76 4.67 1jkzA20 ASN 45 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 1jkzA20 ASN 45 HB3 -0.00 0.04 0.06 -0.04 2.79 2.85 1jkzA20 ASN 45 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 1jkzA20 ASN 45 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1jkzA20 CYS 46 H -0.00 0.16 0.19 -0.55 8.50 8.30 1jkzA20 CYS 46 HA 0.01 0.19 0.52 -0.75 4.58 4.54 1jkzA20 CYS 46 HB2 0.02 0.01 0.02 -0.04 2.97 2.98 1jkzA20 CYS 46 HB3 0.03 0.09 -0.23 -0.04 2.97 2.82