============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 16 0.840 0.686 0.671 0.417 -99.200 -91.000 PHE 17 1.000 6.696 -7.109 3.922 -99.200 -91.000 PHE 23 1.000 6.259 -5.722 -3.645 -99.200 -91.000 TYR 47 0.840 4.855 -3.416 8.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzmA18 ASP 1 HA 0.00 -0.02 0.14 -0.75 4.63 4.00 2jzmA18 ASP 1 HB2 0.01 -0.11 0.15 -0.04 2.71 2.72 2jzmA18 ASP 1 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 2jzmA18 ARG 2 H 0.01 0.09 0.08 -0.55 8.46 8.08 2jzmA18 ARG 2 HA 0.01 0.11 0.34 -0.75 4.34 4.05 2jzmA18 ARG 2 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 2jzmA18 ARG 2 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 2jzmA18 ARG 2 HG2 0.02 -0.04 0.09 -0.04 1.67 1.70 2jzmA18 ARG 2 HG3 0.02 0.03 -0.15 -0.04 1.67 1.53 2jzmA18 ARG 2 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.19 2jzmA18 ARG 2 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2jzmA18 ILE 3 H 0.02 0.05 -0.32 -0.55 8.25 7.45 2jzmA18 ILE 3 HA 0.03 0.02 0.67 -0.75 4.18 4.15 2jzmA18 ILE 3 HB 0.04 -0.03 0.09 -0.04 1.89 1.96 2jzmA18 ILE 3 HG12 0.04 0.39 -0.05 -0.04 1.49 1.83 2jzmA18 ILE 3 HG13 0.03 -0.23 -0.13 -0.04 1.21 0.83 2jzmA18 ILE 3 HG23 0.01 0.03 -0.02 -0.04 0.93 0.92 2jzmA18 ILE 3 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 2jzmA18 CYS 4 H 0.02 0.33 0.22 -0.55 8.50 8.53 2jzmA18 CYS 4 HA -0.01 0.12 0.95 -0.75 4.58 4.89 2jzmA18 CYS 4 HB2 0.01 0.02 0.11 -0.04 2.97 3.07 2jzmA18 CYS 4 HB3 -0.00 -0.04 0.15 -0.04 2.97 3.04 2jzmA18 THR 5 H 0.01 0.12 -0.46 -0.55 8.28 7.40 2jzmA18 THR 5 HA -0.03 0.12 0.77 -0.75 4.39 4.49 2jzmA18 THR 5 HB 0.04 0.01 -0.08 -0.04 4.32 4.26 2jzmA18 THR 5 HG23 0.09 0.01 -0.01 -0.04 1.22 1.26 2jzmA18 ASN 6 H -0.15 0.19 0.25 -0.55 8.53 8.27 2jzmA18 ASN 6 HA -0.16 0.18 0.84 -0.75 4.76 4.87 2jzmA18 ASN 6 HB2 -0.10 -0.17 0.16 -0.04 2.88 2.73 2jzmA18 ASN 6 HB3 -0.08 0.43 0.04 -0.04 2.79 3.14 2jzmA18 ASN 6 HD21 -0.06 0.24 0.01 -0.04 7.03 7.18 2jzmA18 ASN 6 HD22 -0.05 -0.02 0.05 -0.04 7.74 7.68 2jzmA18 CYS 7 H -0.20 0.21 0.11 -0.55 8.50 8.07 2jzmA18 CYS 7 HA -0.63 0.17 0.57 -0.75 4.58 3.93 2jzmA18 CYS 7 HB2 -0.20 0.02 0.01 -0.04 2.97 2.76 2jzmA18 CYS 7 HB3 -0.13 0.05 -0.01 -0.04 2.97 2.84 2jzmA18 CYS 8 H -0.13 0.00 -0.18 -0.55 8.50 7.65 2jzmA18 CYS 8 HA -0.05 0.11 0.31 -0.75 4.58 4.20 2jzmA18 CYS 8 HB2 -0.06 -0.02 0.10 -0.04 2.97 2.95 2jzmA18 CYS 8 HB3 -0.05 -0.02 0.04 -0.04 2.97 2.90 2jzmA18 ALA 9 H -0.08 -0.00 -0.28 -0.55 8.40 7.49 2jzmA18 ALA 9 HA -0.01 0.20 0.77 -0.75 4.34 4.54 2jzmA18 ALA 9 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2jzmA18 GLY 10 H -0.05 0.05 0.07 -0.55 8.43 7.96 2jzmA18 GLY 10 HA2 0.08 0.02 0.33 -0.51 4.01 3.94 2jzmA18 GLY 10 HA3 0.03 -0.02 0.40 -0.51 4.01 3.91 2jzmA18 THR 11 H 0.44 0.12 0.14 -0.55 8.28 8.43 2jzmA18 THR 11 HA 0.09 0.30 0.82 -0.75 4.39 4.85 2jzmA18 THR 11 HB 0.08 0.08 -0.01 -0.04 4.32 4.43 2jzmA18 THR 11 HG23 0.08 -0.05 -0.01 -0.04 1.22 1.20 2jzmA18 LYS 12 H 0.07 0.57 0.03 -0.55 8.42 8.53 2jzmA18 LYS 12 HA 0.08 0.30 0.61 -0.75 4.32 4.55 2jzmA18 LYS 12 HB2 0.04 -0.12 -0.01 -0.04 1.87 1.74 2jzmA18 LYS 12 HB3 0.04 0.01 -0.06 -0.04 1.79 1.74 2jzmA18 LYS 12 HG2 0.05 0.17 -0.18 -0.04 1.46 1.46 2jzmA18 LYS 12 HG3 0.05 -0.09 -0.66 -0.04 1.46 0.71 2jzmA18 LYS 12 HD2 0.03 0.06 -0.11 -0.04 1.69 1.63 2jzmA18 LYS 12 HD3 0.03 -0.11 -0.08 -0.04 1.68 1.48 2jzmA18 LYS 12 HE2 0.03 0.06 -0.05 -0.04 2.99 2.98 2jzmA18 LYS 12 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 2jzmA18 GLY 13 H 0.06 0.79 0.36 -0.55 8.43 9.09 2jzmA18 GLY 13 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 2jzmA18 GLY 13 HA3 0.01 0.17 0.91 -0.51 4.01 4.60 2jzmA18 CYS 14 H -0.01 0.53 -0.02 -0.55 8.50 8.46 2jzmA18 CYS 14 HA -0.06 0.18 0.84 -0.75 4.58 4.79 2jzmA18 CYS 14 HB2 -0.24 0.01 0.01 -0.04 2.97 2.71 2jzmA18 CYS 14 HB3 -0.22 -0.06 -0.38 -0.04 2.97 2.26 2jzmA18 LYS 15 H -0.05 0.75 0.15 -0.55 8.42 8.72 2jzmA18 LYS 15 HA 0.25 0.01 0.38 -0.75 4.32 4.20 2jzmA18 LYS 15 HB2 0.01 0.02 0.27 -0.04 1.87 2.13 2jzmA18 LYS 15 HB3 0.39 -0.06 -0.04 -0.04 1.79 2.04 2jzmA18 LYS 15 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 2jzmA18 LYS 15 HG3 -0.03 0.14 0.19 -0.04 1.46 1.72 2jzmA18 LYS 15 HD2 -0.19 -0.02 0.02 -0.04 1.69 1.47 2jzmA18 LYS 15 HD3 -0.39 -0.04 -0.02 -0.04 1.68 1.20 2jzmA18 LYS 15 HE2 -0.12 0.02 0.07 -0.04 2.99 2.91 2jzmA18 LYS 15 HE3 -0.21 -0.03 0.01 -0.04 2.99 2.72 2jzmA18 TYR 16 H 0.10 0.60 0.53 -0.55 8.29 8.97 2jzmA18 TYR 16 HA 0.09 0.08 0.79 -0.75 4.56 4.76 2jzmA18 TYR 16 HB2 -0.04 0.10 0.34 -0.04 3.06 3.42 2jzmA18 TYR 16 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.87 2jzmA18 TYR 16 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.05 2jzmA18 TYR 16 HE2 0.04 -0.13 0.02 -0.04 6.85 6.74 2jzmA18 PHE 17 H 0.17 0.59 0.46 -0.55 8.34 9.01 2jzmA18 PHE 17 HA -0.01 0.11 1.12 -0.75 4.62 5.07 2jzmA18 PHE 17 HB2 0.18 -0.06 -0.17 -0.04 3.15 3.06 2jzmA18 PHE 17 HB3 0.01 0.18 0.00 -0.04 3.06 3.21 2jzmA18 PHE 17 HD2 -0.09 -0.04 -0.31 -0.04 7.28 6.80 2jzmA18 PHE 17 HE2 -0.03 -0.03 -0.18 -0.04 7.38 7.10 2jzmA18 PHE 17 HZ 0.00 0.03 -0.11 -0.04 7.32 7.20 2jzmA18 SER 18 H -0.28 0.85 0.38 -0.55 8.46 8.86 2jzmA18 SER 18 HA -0.34 0.08 0.91 -0.75 4.49 4.39 2jzmA18 SER 18 HB2 -0.16 0.17 0.27 -0.04 3.95 4.19 2jzmA18 SER 18 HB3 -0.24 -0.29 0.19 -0.04 3.93 3.55 2jzmA18 ASP 19 H -0.35 0.26 0.20 -0.55 8.40 7.95 2jzmA18 ASP 19 HA -0.57 0.11 0.16 -0.75 4.63 3.58 2jzmA18 ASP 19 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 2jzmA18 ASP 19 HB3 -0.15 0.01 0.13 -0.04 2.70 2.65 2jzmA18 ASP 20 H -0.23 0.02 -0.43 -0.55 8.40 7.21 2jzmA18 ASP 20 HA -0.05 0.15 0.50 -0.75 4.63 4.48 2jzmA18 ASP 20 HB2 -0.04 0.04 0.08 -0.04 2.71 2.76 2jzmA18 ASP 20 HB3 -0.08 -0.02 0.05 -0.04 2.70 2.61 2jzmA18 GLY 21 H -0.29 0.31 -0.24 -0.55 8.43 7.66 2jzmA18 GLY 21 HA2 0.29 0.02 0.20 -0.51 4.01 4.01 2jzmA18 GLY 21 HA3 0.09 0.22 0.92 -0.51 4.01 4.73 2jzmA18 THR 22 H -0.18 0.13 0.10 -0.55 8.28 7.78 2jzmA18 THR 22 HA 0.12 0.25 1.00 -0.75 4.39 5.00 2jzmA18 THR 22 HB -0.06 -0.09 0.16 -0.04 4.32 4.29 2jzmA18 THR 22 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 2jzmA18 PHE 23 H 0.34 0.24 0.08 -0.55 8.34 8.45 2jzmA18 PHE 23 HA 0.30 -0.00 0.69 -0.75 4.62 4.86 2jzmA18 PHE 23 HB2 0.09 0.01 0.03 -0.04 3.15 3.23 2jzmA18 PHE 23 HB3 0.07 0.03 0.11 -0.04 3.06 3.23 2jzmA18 PHE 23 HD2 0.04 0.00 -0.16 -0.04 7.28 7.12 2jzmA18 PHE 23 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 2jzmA18 PHE 23 HZ 0.02 -0.06 -0.11 -0.04 7.32 7.13 2jzmA18 VAL 24 H -0.25 0.47 0.35 -0.55 8.24 8.26 2jzmA18 VAL 24 HA -0.22 0.17 0.85 -0.75 4.13 4.17 2jzmA18 VAL 24 HB -0.11 0.00 0.19 -0.04 2.12 2.16 2jzmA18 VAL 24 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.71 2jzmA18 VAL 24 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.71 2jzmA18 CYS 25 H -0.34 0.45 0.33 -0.55 8.50 8.39 2jzmA18 CYS 25 HA -0.49 0.15 0.55 -0.75 4.58 4.04 2jzmA18 CYS 25 HB2 -0.02 0.01 -0.11 -0.04 2.97 2.82 2jzmA18 CYS 25 HB3 -0.11 0.17 -0.00 -0.04 2.97 2.98 2jzmA18 GLU 26 H 0.15 0.24 0.04 -0.55 8.60 8.49 2jzmA18 GLU 26 HA 0.21 0.11 0.51 -0.75 4.29 4.37 2jzmA18 GLU 26 HB2 0.42 -0.03 0.03 -0.04 2.09 2.47 2jzmA18 GLU 26 HB3 0.16 0.06 0.14 -0.04 1.99 2.31 2jzmA18 GLU 26 HG2 0.07 -0.10 -0.22 -0.04 2.34 2.05 2jzmA18 GLU 26 HG3 0.13 -0.04 -0.30 -0.04 2.34 2.09 2jzmA18 GLY 27 H 0.27 0.11 -0.64 -0.55 8.43 7.62 2jzmA18 GLY 27 HA2 0.28 -0.03 0.30 -0.51 4.01 4.05 2jzmA18 GLY 27 HA3 0.19 0.20 0.22 -0.51 4.01 4.11 2jzmA18 GLU 28 H 0.05 0.41 0.06 -0.55 8.60 8.57 2jzmA18 GLU 28 HA 0.03 0.09 0.73 -0.75 4.29 4.39 2jzmA18 GLU 28 HB2 -0.01 0.34 0.19 -0.04 2.09 2.57 2jzmA18 GLU 28 HB3 0.00 -0.07 0.10 -0.04 1.99 1.98 2jzmA18 GLU 28 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2jzmA18 GLU 28 HG3 -0.02 -0.10 -0.07 -0.04 2.34 2.11 2jzmA18 SER 29 H 0.05 0.39 0.02 -0.55 8.46 8.37 2jzmA18 SER 29 HA 0.03 0.14 0.87 -0.75 4.49 4.77 2jzmA18 SER 29 HB2 0.02 0.05 -0.08 -0.04 3.95 3.90 2jzmA18 SER 29 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2jzmA18 ASP 30 H 0.02 0.17 0.16 -0.55 8.40 8.21 2jzmA18 ASP 30 HA 0.04 0.11 0.96 -0.75 4.63 4.99 2jzmA18 ASP 30 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 2jzmA18 ASP 30 HB3 0.02 -0.03 0.19 -0.04 2.70 2.84 2jzmA18 PRO 31 HA 0.02 0.13 0.27 -0.51 4.44 4.35 2jzmA18 PRO 31 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2jzmA18 PRO 31 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 2jzmA18 PRO 31 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2jzmA18 PRO 31 HG3 0.04 0.03 0.10 -0.04 2.03 2.15 2jzmA18 PRO 31 HD2 0.03 0.06 0.30 -0.04 3.68 4.03 2jzmA18 PRO 31 HD3 0.05 0.20 0.43 -0.04 3.65 4.29 2jzmA18 ARG 32 H 0.02 -0.01 -0.55 -0.55 8.46 7.37 2jzmA18 ARG 32 HA 0.01 0.12 0.49 -0.75 4.34 4.20 2jzmA18 ARG 32 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 2jzmA18 ARG 32 HB3 0.01 0.01 0.02 -0.04 1.80 1.79 2jzmA18 ARG 32 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2jzmA18 ARG 32 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.56 2jzmA18 ARG 32 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2jzmA18 ARG 32 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2jzmA18 ASN 33 H 0.01 0.25 -0.12 -0.55 8.53 8.13 2jzmA18 ASN 33 HA 0.01 0.23 0.99 -0.75 4.76 5.24 2jzmA18 ASN 33 HB2 0.01 0.03 0.04 -0.04 2.88 2.91 2jzmA18 ASN 33 HB3 0.01 -0.06 0.05 -0.04 2.79 2.76 2jzmA18 ASN 33 HD21 0.01 -0.09 0.10 -0.04 7.03 7.01 2jzmA18 ASN 33 HD22 0.01 -0.18 0.14 -0.04 7.74 7.68 2jzmA18 PRO 34 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2jzmA18 PRO 34 HB2 0.00 -0.01 0.14 -0.04 2.28 2.37 2jzmA18 PRO 34 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2jzmA18 PRO 34 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 2jzmA18 PRO 34 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2jzmA18 PRO 34 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 2jzmA18 PRO 34 HD3 0.01 0.21 0.22 -0.04 3.65 4.04 2jzmA18 LYS 35 H 0.01 0.45 0.19 -0.55 8.42 8.51 2jzmA18 LYS 35 HA 0.00 0.09 0.68 -0.75 4.32 4.35 2jzmA18 LYS 35 HB2 0.00 0.01 -0.07 -0.04 1.87 1.78 2jzmA18 LYS 35 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2jzmA18 LYS 35 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.38 2jzmA18 LYS 35 HG3 -0.01 -0.12 -0.41 -0.04 1.46 0.88 2jzmA18 LYS 35 HD2 -0.01 -0.04 -0.23 -0.04 1.69 1.38 2jzmA18 LYS 35 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2jzmA18 LYS 35 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2jzmA18 LYS 35 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2jzmA18 ALA 36 H -0.00 0.22 0.05 -0.55 8.40 8.13 2jzmA18 ALA 36 HA -0.01 0.16 0.90 -0.75 4.34 4.65 2jzmA18 ALA 36 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 2jzmA18 CYS 37 H -0.01 0.17 -0.06 -0.55 8.50 8.05 2jzmA18 CYS 37 HA -0.02 0.21 0.80 -0.75 4.58 4.82 2jzmA18 CYS 37 HB2 -0.03 -0.01 -0.06 -0.04 2.97 2.83 2jzmA18 CYS 37 HB3 -0.03 -0.08 0.14 -0.04 2.97 2.96 2jzmA18 THR 38 H -0.02 0.09 0.13 -0.55 8.28 7.92 2jzmA18 THR 38 HA -0.02 0.16 0.59 -0.75 4.39 4.36 2jzmA18 THR 38 HB -0.03 -0.07 -0.04 -0.04 4.32 4.14 2jzmA18 THR 38 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 2jzmA18 LEU 39 H -0.02 0.20 0.01 -0.55 8.37 8.01 2jzmA18 LEU 39 HA -0.03 0.19 0.54 -0.75 4.35 4.30 2jzmA18 LEU 39 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 2jzmA18 LEU 39 HB3 -0.01 0.01 0.19 -0.04 1.64 1.78 2jzmA18 LEU 39 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2jzmA18 LEU 39 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2jzmA18 LEU 39 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2jzmA18 ASN 40 H -0.03 0.24 -1.21 -0.55 8.53 6.99 2jzmA18 ASN 40 HA -0.02 0.03 0.36 -0.75 4.76 4.37 2jzmA18 ASN 40 HB2 -0.05 -0.09 0.07 -0.04 2.88 2.77 2jzmA18 ASN 40 HB3 -0.04 0.04 -0.10 -0.04 2.79 2.65 2jzmA18 ASN 40 HD21 -0.05 -0.09 0.03 -0.04 7.03 6.88 2jzmA18 ASN 40 HD22 -0.03 0.02 0.01 -0.04 7.74 7.69 2jzmA18 CYS 41 H -0.02 0.15 0.14 -0.55 8.50 8.23 2jzmA18 CYS 41 HA -0.02 -0.02 0.82 -0.75 4.58 4.61 2jzmA18 CYS 41 HB2 -0.01 -0.09 0.23 -0.04 2.97 3.06 2jzmA18 CYS 41 HB3 -0.01 0.29 0.03 -0.04 2.97 3.24 2jzmA18 ASP 42 H -0.04 0.52 -0.29 -0.55 8.40 8.05 2jzmA18 ASP 42 HA -0.03 0.02 0.30 -0.75 4.63 4.16 2jzmA18 ASP 42 HB2 -0.06 -0.05 0.09 -0.04 2.71 2.64 2jzmA18 ASP 42 HB3 -0.06 0.13 0.20 -0.04 2.70 2.92 2jzmA18 PRO 43 HA -0.01 0.19 0.42 -0.51 4.44 4.52 2jzmA18 PRO 43 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 2jzmA18 PRO 43 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 2jzmA18 PRO 43 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.04 2jzmA18 PRO 43 HG3 -0.01 0.21 0.15 -0.04 2.03 2.33 2jzmA18 PRO 43 HD2 -0.03 -0.04 0.21 -0.04 3.68 3.78 2jzmA18 PRO 43 HD3 -0.02 0.30 0.34 -0.04 3.65 4.23 2jzmA18 ARG 44 H -0.04 0.06 -0.33 -0.55 8.46 7.60 2jzmA18 ARG 44 HA -0.05 0.07 0.36 -0.75 4.34 3.96 2jzmA18 ARG 44 HB2 -0.04 0.01 0.03 -0.04 1.90 1.86 2jzmA18 ARG 44 HB3 -0.05 -0.04 -0.04 -0.04 1.80 1.64 2jzmA18 ARG 44 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.50 2jzmA18 ARG 44 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 2jzmA18 ARG 44 HD2 -0.06 -0.04 -0.14 -0.04 3.22 2.94 2jzmA18 ARG 44 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 2jzmA18 ILE 45 H -0.04 0.29 -0.56 -0.55 8.25 7.39 2jzmA18 ILE 45 HA -0.05 0.06 0.63 -0.75 4.18 4.07 2jzmA18 ILE 45 HB -0.01 0.26 -0.00 -0.04 1.89 2.09 2jzmA18 ILE 45 HG12 0.05 -0.02 -0.26 -0.04 1.49 1.22 2jzmA18 ILE 45 HG13 -0.04 -0.09 -0.28 -0.04 1.21 0.76 2jzmA18 ILE 45 HG23 0.16 -0.01 -0.37 -0.04 0.93 0.66 2jzmA18 ILE 45 HD13 -0.18 0.00 -0.23 -0.04 0.88 0.44 2jzmA18 ALA 46 H -0.15 0.44 0.28 -0.55 8.40 8.42 2jzmA18 ALA 46 HA -0.01 0.20 0.87 -0.75 4.34 4.64 2jzmA18 ALA 46 HB3 -0.31 -0.05 0.22 -0.04 1.41 1.22 2jzmA18 TYR 47 H -0.21 0.49 0.34 -0.55 8.29 8.36 2jzmA18 TYR 47 HA 0.11 0.07 0.31 -0.75 4.56 4.31 2jzmA18 TYR 47 HB2 0.07 -0.00 0.02 -0.04 3.06 3.10 2jzmA18 TYR 47 HB3 0.06 0.17 0.09 -0.04 2.98 3.26 2jzmA18 TYR 47 HD2 0.07 0.08 -0.41 -0.04 7.15 6.85 2jzmA18 TYR 47 HE2 0.11 0.00 -0.10 -0.04 6.85 6.83 2jzmA18 GLY 48 H 0.21 0.19 0.06 -0.55 8.43 8.35 2jzmA18 GLY 48 HA2 -0.14 0.20 0.73 -0.51 4.01 4.29 2jzmA18 GLY 48 HA3 -0.32 0.02 0.18 -0.51 4.01 3.37 2jzmA18 VAL 49 H 0.05 0.82 0.18 -0.55 8.24 8.75 2jzmA18 VAL 49 HA 0.13 0.10 0.66 -0.75 4.13 4.25 2jzmA18 VAL 49 HB -0.09 0.03 0.18 -0.04 2.12 2.20 2jzmA18 VAL 49 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 2jzmA18 VAL 49 HG23 0.23 0.01 -0.09 -0.04 0.95 1.06 2jzmA18 CYS 50 H 0.00 0.25 0.12 -0.55 8.50 8.32 2jzmA18 CYS 50 HA -0.04 0.10 0.78 -0.75 4.58 4.66 2jzmA18 CYS 50 HB2 -0.01 -0.02 0.12 -0.04 2.97 3.01 2jzmA18 CYS 50 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 2jzmA18 PRO 51 HA -0.06 -0.06 0.30 -0.51 4.44 4.10 2jzmA18 PRO 51 HB2 -0.05 0.01 0.05 -0.04 2.28 2.24 2jzmA18 PRO 51 HB3 -0.08 0.01 0.14 -0.04 2.02 2.04 2jzmA18 PRO 51 HG2 -0.03 0.01 0.20 -0.04 2.03 2.16 2jzmA18 PRO 51 HG3 -0.04 0.06 0.20 -0.04 2.03 2.20 2jzmA18 PRO 51 HD2 -0.03 0.13 0.31 -0.04 3.68 4.04 2jzmA18 PRO 51 HD3 -0.04 0.11 0.49 -0.04 3.65 4.16 2jzmA18 ARG 52 H -0.04 0.15 0.11 -0.55 8.46 8.12 2jzmA18 ARG 52 HA -0.03 0.15 0.37 -0.75 4.34 4.08 2jzmA18 ARG 52 HB2 -0.02 0.11 -0.08 -0.04 1.90 1.87 2jzmA18 ARG 52 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.82 2jzmA18 ARG 52 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 2jzmA18 ARG 52 HG3 -0.02 -0.04 0.16 -0.04 1.67 1.72 2jzmA18 ARG 52 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.16 2jzmA18 ARG 52 HD3 -0.02 0.05 0.12 -0.04 3.22 3.33 2jzmA18 SER 53 H -0.05 0.16 -0.03 -0.55 8.46 7.99 2jzmA18 SER 53 HA -0.03 0.27 0.69 -0.75 4.49 4.66 2jzmA18 SER 53 HB2 -0.07 0.01 0.08 -0.04 3.95 3.93 2jzmA18 SER 53 HB3 -0.05 0.05 0.06 -0.04 3.93 3.95