============================================================================= 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 0.668 -0.907 -2.865 -99.200 -91.000 PHE 17 1.000 6.694 -6.586 3.954 -99.200 -91.000 PHE 23 1.000 6.627 -6.763 -4.917 -99.200 -91.000 TYR 47 0.840 2.787 -2.757 7.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzmA20 ASP 1 HA 0.02 -0.05 0.14 -0.75 4.63 3.99 2jzmA20 ASP 1 HB2 0.04 -0.00 0.05 -0.04 2.71 2.75 2jzmA20 ASP 1 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 2jzmA20 ARG 2 H 0.02 0.10 0.05 -0.55 8.46 8.08 2jzmA20 ARG 2 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 2jzmA20 ARG 2 HB2 0.02 0.04 -0.32 -0.04 1.90 1.59 2jzmA20 ARG 2 HB3 0.02 0.00 0.27 -0.04 1.80 2.05 2jzmA20 ARG 2 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 2jzmA20 ARG 2 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2jzmA20 ARG 2 HD2 0.01 0.02 -0.08 -0.04 3.22 3.12 2jzmA20 ARG 2 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 2jzmA20 ILE 3 H 0.01 0.07 0.02 -0.55 8.25 7.80 2jzmA20 ILE 3 HA 0.03 0.12 0.60 -0.75 4.18 4.18 2jzmA20 ILE 3 HB 0.01 0.03 0.10 -0.04 1.89 2.00 2jzmA20 ILE 3 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.40 2jzmA20 ILE 3 HG13 -0.06 -0.01 0.12 -0.04 1.21 1.23 2jzmA20 ILE 3 HG23 -0.01 -0.02 0.12 -0.04 0.93 0.98 2jzmA20 ILE 3 HD13 -0.05 0.05 -0.13 -0.04 0.88 0.72 2jzmA20 CYS 4 H 0.02 0.42 0.20 -0.55 8.50 8.59 2jzmA20 CYS 4 HA -0.01 0.04 0.71 -0.75 4.58 4.57 2jzmA20 CYS 4 HB2 0.01 0.06 0.02 -0.04 2.97 3.02 2jzmA20 CYS 4 HB3 -0.00 0.18 0.02 -0.04 2.97 3.12 2jzmA20 THR 5 H 0.01 0.09 -0.11 -0.55 8.28 7.71 2jzmA20 THR 5 HA 0.02 0.16 0.64 -0.75 4.39 4.45 2jzmA20 THR 5 HB 0.03 -0.07 -0.29 -0.04 4.32 3.95 2jzmA20 THR 5 HG23 0.12 -0.01 0.05 -0.04 1.22 1.34 2jzmA20 ASN 6 H -0.06 0.32 0.15 -0.55 8.53 8.40 2jzmA20 ASN 6 HA -0.13 0.13 0.40 -0.75 4.76 4.41 2jzmA20 ASN 6 HB2 -0.11 -0.21 0.12 -0.04 2.88 2.64 2jzmA20 ASN 6 HB3 -0.07 0.36 -0.07 -0.04 2.79 2.97 2jzmA20 ASN 6 HD21 -0.04 0.62 -0.24 -0.04 7.03 7.33 2jzmA20 ASN 6 HD22 -0.03 0.52 0.07 -0.04 7.74 8.26 2jzmA20 CYS 7 H -0.24 0.18 0.06 -0.55 8.50 7.96 2jzmA20 CYS 7 HA -1.36 0.13 0.21 -0.75 4.58 2.81 2jzmA20 CYS 7 HB2 -0.27 0.01 0.03 -0.04 2.97 2.70 2jzmA20 CYS 7 HB3 -0.21 0.02 -0.01 -0.04 2.97 2.73 2jzmA20 CYS 8 H -0.16 0.04 -0.17 -0.55 8.50 7.66 2jzmA20 CYS 8 HA -0.04 0.10 0.45 -0.75 4.58 4.33 2jzmA20 CYS 8 HB2 -0.06 -0.02 0.06 -0.04 2.97 2.91 2jzmA20 CYS 8 HB3 -0.04 0.03 0.01 -0.04 2.97 2.93 2jzmA20 ALA 9 H -0.09 -0.05 -0.34 -0.55 8.40 7.37 2jzmA20 ALA 9 HA 0.01 0.11 0.26 -0.75 4.34 3.97 2jzmA20 ALA 9 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 2jzmA20 GLY 10 H 0.11 0.52 -0.37 -0.55 8.43 8.15 2jzmA20 GLY 10 HA2 0.19 0.19 0.78 -0.51 4.01 4.66 2jzmA20 GLY 10 HA3 0.56 -0.08 0.28 -0.51 4.01 4.26 2jzmA20 THR 11 H 0.08 0.19 0.14 -0.55 8.28 8.14 2jzmA20 THR 11 HA 0.06 0.44 0.95 -0.75 4.39 5.09 2jzmA20 THR 11 HB 0.00 -0.08 0.01 -0.04 4.32 4.22 2jzmA20 THR 11 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 2jzmA20 LYS 12 H 0.04 0.71 0.19 -0.55 8.42 8.80 2jzmA20 LYS 12 HA 0.02 -0.10 0.48 -0.75 4.32 3.96 2jzmA20 LYS 12 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 2jzmA20 LYS 12 HB3 0.02 0.04 -0.05 -0.04 1.79 1.75 2jzmA20 LYS 12 HG2 0.05 -0.10 -0.57 -0.04 1.46 0.80 2jzmA20 LYS 12 HG3 0.03 -0.02 -0.14 -0.04 1.46 1.29 2jzmA20 LYS 12 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2jzmA20 LYS 12 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2jzmA20 LYS 12 HE2 0.05 0.11 -0.11 -0.04 2.99 2.99 2jzmA20 LYS 12 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.86 2jzmA20 GLY 13 H -0.02 0.04 0.21 -0.55 8.43 8.11 2jzmA20 GLY 13 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.86 2jzmA20 GLY 13 HA3 -0.02 0.27 0.94 -0.51 4.01 4.68 2jzmA20 CYS 14 H -0.10 0.47 -0.09 -0.55 8.50 8.23 2jzmA20 CYS 14 HA -0.08 0.18 0.76 -0.75 4.58 4.69 2jzmA20 CYS 14 HB2 -0.16 0.07 0.05 -0.04 2.97 2.90 2jzmA20 CYS 14 HB3 -0.14 -0.08 -0.46 -0.04 2.97 2.25 2jzmA20 LYS 15 H -0.05 0.68 0.25 -0.55 8.42 8.75 2jzmA20 LYS 15 HA 0.02 0.04 0.73 -0.75 4.32 4.35 2jzmA20 LYS 15 HB2 0.15 0.01 0.22 -0.04 1.87 2.20 2jzmA20 LYS 15 HB3 0.59 -0.01 0.06 -0.04 1.79 2.38 2jzmA20 LYS 15 HG2 0.02 0.10 0.24 -0.04 1.46 1.78 2jzmA20 LYS 15 HG3 0.05 -0.02 0.08 -0.04 1.46 1.54 2jzmA20 LYS 15 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 2jzmA20 LYS 15 HD3 0.20 -0.08 -0.09 -0.04 1.68 1.66 2jzmA20 LYS 15 HE2 0.03 -0.11 -0.04 -0.04 2.99 2.83 2jzmA20 LYS 15 HE3 0.00 0.35 0.01 -0.04 2.99 3.31 2jzmA20 TYR 16 H -0.18 0.54 0.37 -0.55 8.29 8.47 2jzmA20 TYR 16 HA 0.09 0.08 0.77 -0.75 4.56 4.75 2jzmA20 TYR 16 HB2 -0.12 -0.09 0.14 -0.04 3.06 2.95 2jzmA20 TYR 16 HB3 -0.03 -0.01 -0.12 -0.04 2.98 2.78 2jzmA20 TYR 16 HD2 -0.01 -0.00 -0.35 -0.04 7.15 6.75 2jzmA20 TYR 16 HE2 0.01 0.00 -0.19 -0.04 6.85 6.63 2jzmA20 PHE 17 H 0.29 0.76 0.56 -0.55 8.34 9.40 2jzmA20 PHE 17 HA 0.02 0.17 1.21 -0.75 4.62 5.26 2jzmA20 PHE 17 HB2 0.13 -0.01 -0.11 -0.04 3.15 3.13 2jzmA20 PHE 17 HB3 0.11 0.07 0.12 -0.04 3.06 3.32 2jzmA20 PHE 17 HD2 0.15 -0.04 -0.20 -0.04 7.28 7.14 2jzmA20 PHE 17 HE2 0.15 -0.03 -0.10 -0.04 7.38 7.35 2jzmA20 PHE 17 HZ 0.08 0.06 -0.07 -0.04 7.32 7.34 2jzmA20 SER 18 H -0.35 0.87 0.43 -0.55 8.46 8.87 2jzmA20 SER 18 HA -0.37 0.07 0.86 -0.75 4.49 4.29 2jzmA20 SER 18 HB2 -0.19 0.27 0.14 -0.04 3.95 4.13 2jzmA20 SER 18 HB3 -0.28 -0.12 0.14 -0.04 3.93 3.63 2jzmA20 ASP 19 H -0.44 0.25 0.12 -0.55 8.40 7.78 2jzmA20 ASP 19 HA -0.44 0.09 0.16 -0.75 4.63 3.69 2jzmA20 ASP 19 HB2 0.11 0.04 0.10 -0.04 2.71 2.92 2jzmA20 ASP 19 HB3 -0.36 0.00 0.10 -0.04 2.70 2.40 2jzmA20 ASP 20 H -0.28 0.03 -0.55 -0.55 8.40 7.05 2jzmA20 ASP 20 HA -0.05 0.18 0.65 -0.75 4.63 4.65 2jzmA20 ASP 20 HB2 -0.05 0.03 0.09 -0.04 2.71 2.74 2jzmA20 ASP 20 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.56 2jzmA20 GLY 21 H -0.41 0.37 -0.28 -0.55 8.43 7.57 2jzmA20 GLY 21 HA2 0.23 -0.01 0.24 -0.51 4.01 3.97 2jzmA20 GLY 21 HA3 0.07 0.17 0.75 -0.51 4.01 4.49 2jzmA20 THR 22 H -0.36 0.40 0.23 -0.55 8.28 8.00 2jzmA20 THR 22 HA 0.09 0.16 0.71 -0.75 4.39 4.59 2jzmA20 THR 22 HB -0.11 -0.10 0.04 -0.04 4.32 4.11 2jzmA20 THR 22 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2jzmA20 PHE 23 H 0.27 0.20 0.11 -0.55 8.34 8.36 2jzmA20 PHE 23 HA 0.19 0.10 0.81 -0.75 4.62 4.97 2jzmA20 PHE 23 HB2 0.11 0.00 0.05 -0.04 3.15 3.28 2jzmA20 PHE 23 HB3 0.07 0.01 0.14 -0.04 3.06 3.24 2jzmA20 PHE 23 HD2 0.07 0.01 -0.11 -0.04 7.28 7.21 2jzmA20 PHE 23 HE2 0.03 -0.02 -0.13 -0.04 7.38 7.23 2jzmA20 PHE 23 HZ 0.04 -0.06 -0.21 -0.04 7.32 7.05 2jzmA20 VAL 24 H -0.22 0.68 0.41 -0.55 8.24 8.56 2jzmA20 VAL 24 HA -0.13 0.14 0.70 -0.75 4.13 4.08 2jzmA20 VAL 24 HB -0.08 -0.00 -0.07 -0.04 2.12 1.93 2jzmA20 VAL 24 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.60 2jzmA20 VAL 24 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.61 2jzmA20 CYS 25 H -0.49 0.46 0.30 -0.55 8.50 8.22 2jzmA20 CYS 25 HA -0.40 0.08 0.40 -0.75 4.58 3.91 2jzmA20 CYS 25 HB2 0.01 0.08 0.11 -0.04 2.97 3.13 2jzmA20 CYS 25 HB3 -0.09 0.16 0.06 -0.04 2.97 3.06 2jzmA20 GLU 26 H 0.09 0.15 0.13 -0.55 8.60 8.42 2jzmA20 GLU 26 HA 0.10 0.14 0.92 -0.75 4.29 4.70 2jzmA20 GLU 26 HB2 0.30 -0.00 0.07 -0.04 2.09 2.42 2jzmA20 GLU 26 HB3 0.13 0.10 -0.02 -0.04 1.99 2.16 2jzmA20 GLU 26 HG2 0.17 0.04 0.01 -0.04 2.34 2.52 2jzmA20 GLU 26 HG3 0.15 0.04 0.00 -0.04 2.34 2.49 2jzmA20 GLY 27 H 0.00 0.02 0.12 -0.55 8.43 8.03 2jzmA20 GLY 27 HA2 0.19 0.05 0.20 -0.51 4.01 3.94 2jzmA20 GLY 27 HA3 0.03 -0.11 0.27 -0.51 4.01 3.69 2jzmA20 GLU 28 H 0.35 0.24 0.14 -0.55 8.60 8.79 2jzmA20 GLU 28 HA 0.08 0.16 0.79 -0.75 4.29 4.57 2jzmA20 GLU 28 HB2 0.03 0.25 -0.02 -0.04 2.09 2.30 2jzmA20 GLU 28 HB3 0.02 -0.05 0.01 -0.04 1.99 1.92 2jzmA20 GLU 28 HG2 0.09 0.16 -0.13 -0.04 2.34 2.41 2jzmA20 GLU 28 HG3 -0.05 -0.14 -0.19 -0.04 2.34 1.92 2jzmA20 SER 29 H 0.14 -0.00 -0.10 -0.55 8.46 7.95 2jzmA20 SER 29 HA 0.04 0.24 0.98 -0.75 4.49 5.01 2jzmA20 SER 29 HB2 0.09 0.01 0.06 -0.04 3.95 4.07 2jzmA20 SER 29 HB3 0.05 0.05 -0.04 -0.04 3.93 3.94 2jzmA20 ASP 30 H 0.03 0.26 0.05 -0.55 8.40 8.19 2jzmA20 ASP 30 HA 0.03 0.14 0.93 -0.75 4.63 4.97 2jzmA20 ASP 30 HB2 0.02 0.02 0.12 -0.04 2.71 2.84 2jzmA20 ASP 30 HB3 0.02 0.01 0.24 -0.04 2.70 2.92 2jzmA20 PRO 31 HA 0.02 0.15 0.16 -0.51 4.44 4.25 2jzmA20 PRO 31 HB2 0.02 0.03 0.15 -0.04 2.28 2.43 2jzmA20 PRO 31 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2jzmA20 PRO 31 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 2jzmA20 PRO 31 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2jzmA20 PRO 31 HD2 0.02 0.05 0.21 -0.04 3.68 3.91 2jzmA20 PRO 31 HD3 0.03 0.27 0.33 -0.04 3.65 4.24 2jzmA20 ARG 32 H 0.01 0.11 -0.93 -0.55 8.46 7.10 2jzmA20 ARG 32 HA 0.01 0.14 0.64 -0.75 4.34 4.37 2jzmA20 ARG 32 HB2 0.01 -0.01 0.00 -0.04 1.90 1.86 2jzmA20 ARG 32 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 2jzmA20 ARG 32 HG2 0.01 0.02 -0.21 -0.04 1.67 1.44 2jzmA20 ARG 32 HG3 0.01 0.01 -0.01 -0.04 1.67 1.63 2jzmA20 ARG 32 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2jzmA20 ARG 32 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2jzmA20 ASN 33 H 0.01 0.11 0.08 -0.55 8.53 8.19 2jzmA20 ASN 33 HA 0.01 0.22 0.93 -0.75 4.76 5.16 2jzmA20 ASN 33 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 2jzmA20 ASN 33 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 2jzmA20 ASN 33 HD21 0.01 -0.08 0.11 -0.04 7.03 7.04 2jzmA20 ASN 33 HD22 0.01 -0.03 0.08 -0.04 7.74 7.77 2jzmA20 PRO 34 HA 0.01 0.06 0.33 -0.51 4.44 4.33 2jzmA20 PRO 34 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 2jzmA20 PRO 34 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 2jzmA20 PRO 34 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 2jzmA20 PRO 34 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2jzmA20 PRO 34 HD2 0.01 0.02 0.26 -0.04 3.68 3.92 2jzmA20 PRO 34 HD3 0.01 0.27 0.22 -0.04 3.65 4.10 2jzmA20 LYS 35 H 0.01 0.31 0.22 -0.55 8.42 8.40 2jzmA20 LYS 35 HA 0.01 0.08 0.47 -0.75 4.32 4.12 2jzmA20 LYS 35 HB2 0.01 -0.08 -0.04 -0.04 1.87 1.72 2jzmA20 LYS 35 HB3 0.01 0.13 -0.03 -0.04 1.79 1.86 2jzmA20 LYS 35 HG2 0.01 0.22 -0.14 -0.04 1.46 1.51 2jzmA20 LYS 35 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.30 2jzmA20 LYS 35 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.54 2jzmA20 LYS 35 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.58 2jzmA20 LYS 35 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 2jzmA20 LYS 35 HE3 0.02 -0.02 0.11 -0.04 2.99 3.06 2jzmA20 ALA 36 H 0.00 0.18 0.02 -0.55 8.40 8.06 2jzmA20 ALA 36 HA 0.00 0.25 0.87 -0.75 4.34 4.71 2jzmA20 ALA 36 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2jzmA20 CYS 37 H 0.00 0.32 -0.09 -0.55 8.50 8.19 2jzmA20 CYS 37 HA -0.01 0.04 0.79 -0.75 4.58 4.65 2jzmA20 CYS 37 HB2 0.00 0.09 -0.07 -0.04 2.97 2.95 2jzmA20 CYS 37 HB3 -0.02 -0.12 -0.17 -0.04 2.97 2.62 2jzmA20 THR 38 H -0.01 0.08 0.13 -0.55 8.28 7.93 2jzmA20 THR 38 HA -0.01 0.11 0.27 -0.75 4.39 4.01 2jzmA20 THR 38 HB -0.01 -0.05 0.00 -0.04 4.32 4.22 2jzmA20 THR 38 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 2jzmA20 LEU 39 H -0.01 0.13 0.06 -0.55 8.37 8.01 2jzmA20 LEU 39 HA -0.00 0.29 0.61 -0.75 4.35 4.49 2jzmA20 LEU 39 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 2jzmA20 LEU 39 HB3 0.00 0.05 0.20 -0.04 1.64 1.85 2jzmA20 LEU 39 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 2jzmA20 LEU 39 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2jzmA20 LEU 39 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 2jzmA20 ASN 40 H -0.02 0.06 -1.05 -0.55 8.53 6.97 2jzmA20 ASN 40 HA -0.02 -0.00 0.42 -0.75 4.76 4.41 2jzmA20 ASN 40 HB2 -0.04 -0.04 -0.04 -0.04 2.88 2.72 2jzmA20 ASN 40 HB3 -0.03 0.06 -0.15 -0.04 2.79 2.62 2jzmA20 ASN 40 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 2jzmA20 ASN 40 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2jzmA20 CYS 41 H -0.02 0.09 0.17 -0.55 8.50 8.19 2jzmA20 CYS 41 HA -0.02 0.00 0.46 -0.75 4.58 4.28 2jzmA20 CYS 41 HB2 -0.02 -0.10 0.23 -0.04 2.97 3.05 2jzmA20 CYS 41 HB3 -0.01 0.43 0.29 -0.04 2.97 3.63 2jzmA20 ASP 42 H -0.04 0.73 0.10 -0.55 8.40 8.64 2jzmA20 ASP 42 HA -0.04 0.16 0.89 -0.75 4.63 4.88 2jzmA20 ASP 42 HB2 -0.07 0.03 0.09 -0.04 2.71 2.72 2jzmA20 ASP 42 HB3 -0.08 -0.04 0.19 -0.04 2.70 2.73 2jzmA20 PRO 43 HA -0.06 0.19 0.35 -0.51 4.44 4.41 2jzmA20 PRO 43 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 2jzmA20 PRO 43 HB3 -0.04 0.03 0.11 -0.04 2.02 2.07 2jzmA20 PRO 43 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 2jzmA20 PRO 43 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 2jzmA20 PRO 43 HD2 -0.04 0.02 0.17 -0.04 3.68 3.78 2jzmA20 PRO 43 HD3 -0.04 0.57 0.29 -0.04 3.65 4.43 2jzmA20 ARG 44 H -0.06 0.02 -0.59 -0.55 8.46 7.28 2jzmA20 ARG 44 HA -0.07 0.11 0.54 -0.75 4.34 4.17 2jzmA20 ARG 44 HB2 -0.05 -0.01 0.02 -0.04 1.90 1.81 2jzmA20 ARG 44 HB3 -0.07 -0.03 -0.06 -0.04 1.80 1.60 2jzmA20 ARG 44 HG2 -0.07 -0.01 -0.12 -0.04 1.67 1.43 2jzmA20 ARG 44 HG3 -0.06 0.01 0.03 -0.04 1.67 1.62 2jzmA20 ARG 44 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 2jzmA20 ARG 44 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2jzmA20 ILE 45 H -0.08 0.38 -0.27 -0.55 8.25 7.73 2jzmA20 ILE 45 HA -0.11 0.08 0.49 -0.75 4.18 3.89 2jzmA20 ILE 45 HB -0.07 0.22 -0.19 -0.04 1.89 1.82 2jzmA20 ILE 45 HG12 -0.06 0.01 -0.33 -0.04 1.49 1.07 2jzmA20 ILE 45 HG13 -0.09 -0.12 -0.34 -0.04 1.21 0.62 2jzmA20 ILE 45 HG23 0.03 -0.03 -0.30 -0.04 0.93 0.60 2jzmA20 ILE 45 HD13 -0.17 0.00 -0.25 -0.04 0.88 0.42 2jzmA20 ALA 46 H -0.16 0.40 0.19 -0.55 8.40 8.28 2jzmA20 ALA 46 HA -0.23 0.24 0.94 -0.75 4.34 4.54 2jzmA20 ALA 46 HB3 -0.71 -0.03 0.19 -0.04 1.41 0.82 2jzmA20 TYR 47 H -0.15 0.50 0.39 -0.55 8.29 8.48 2jzmA20 TYR 47 HA 0.11 0.12 0.48 -0.75 4.56 4.51 2jzmA20 TYR 47 HB2 0.09 0.03 0.02 -0.04 3.06 3.16 2jzmA20 TYR 47 HB3 0.07 0.13 0.09 -0.04 2.98 3.23 2jzmA20 TYR 47 HD2 0.14 0.05 -0.23 -0.04 7.15 7.08 2jzmA20 TYR 47 HE2 0.20 0.02 -0.09 -0.04 6.85 6.95 2jzmA20 GLY 48 H 0.27 0.24 0.11 -0.55 8.43 8.50 2jzmA20 GLY 48 HA2 0.13 0.13 0.83 -0.51 4.01 4.59 2jzmA20 GLY 48 HA3 0.04 0.02 0.21 -0.51 4.01 3.78 2jzmA20 VAL 49 H 0.10 0.82 0.23 -0.55 8.24 8.83 2jzmA20 VAL 49 HA -0.01 0.15 0.85 -0.75 4.13 4.37 2jzmA20 VAL 49 HB -0.17 0.04 0.13 -0.04 2.12 2.07 2jzmA20 VAL 49 HG13 -0.20 -0.01 -0.25 -0.04 0.97 0.47 2jzmA20 VAL 49 HG23 0.17 -0.00 -0.17 -0.04 0.95 0.91 2jzmA20 CYS 50 H -0.05 0.24 0.11 -0.55 8.50 8.25 2jzmA20 CYS 50 HA -0.05 0.18 1.08 -0.75 4.58 5.03 2jzmA20 CYS 50 HB2 -0.04 -0.02 0.17 -0.04 2.97 3.04 2jzmA20 CYS 50 HB3 -0.04 0.09 0.07 -0.04 2.97 3.04 2jzmA20 PRO 51 HA -0.08 0.10 0.36 -0.51 4.44 4.31 2jzmA20 PRO 51 HB2 -0.06 -0.12 0.03 -0.04 2.28 2.09 2jzmA20 PRO 51 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 2jzmA20 PRO 51 HG2 -0.06 0.10 0.07 -0.04 2.03 2.10 2jzmA20 PRO 51 HG3 -0.10 0.06 0.02 -0.04 2.03 1.97 2jzmA20 PRO 51 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 2jzmA20 PRO 51 HD3 -0.05 0.33 0.36 -0.04 3.65 4.26 2jzmA20 ARG 52 H -0.05 0.15 0.13 -0.55 8.46 8.13 2jzmA20 ARG 52 HA -0.03 0.14 0.36 -0.75 4.34 4.05 2jzmA20 ARG 52 HB2 -0.03 -0.00 0.11 -0.04 1.90 1.93 2jzmA20 ARG 52 HB3 -0.03 0.00 0.02 -0.04 1.80 1.75 2jzmA20 ARG 52 HG2 -0.02 0.01 0.06 -0.04 1.67 1.67 2jzmA20 ARG 52 HG3 -0.02 0.02 0.08 -0.04 1.67 1.70 2jzmA20 ARG 52 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2jzmA20 ARG 52 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2jzmA20 SER 53 H -0.04 0.03 -0.42 -0.55 8.46 7.49 2jzmA20 SER 53 HA -0.03 0.22 0.32 -0.75 4.49 4.25 2jzmA20 SER 53 HB2 -0.03 -0.04 -0.04 -0.04 3.95 3.80 2jzmA20 SER 53 HB3 -0.03 0.02 0.04 -0.04 3.93 3.93