============================================================================= 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 1.228 1.005 -0.040 -99.200 -91.000 PHE 17 1.000 7.808 -6.122 3.598 -99.200 -91.000 PHE 23 1.000 6.580 -5.473 -4.302 -99.200 -91.000 TYR 47 0.840 5.739 -2.717 7.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzmA9 ASP 1 HA 0.01 -0.05 0.20 -0.75 4.63 4.03 2jzmA9 ASP 1 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2jzmA9 ASP 1 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2jzmA9 ARG 2 H 0.01 0.34 0.19 -0.55 8.46 8.44 2jzmA9 ARG 2 HA 0.01 0.08 0.41 -0.75 4.34 4.09 2jzmA9 ARG 2 HB2 0.01 0.15 -0.37 -0.04 1.90 1.65 2jzmA9 ARG 2 HB3 0.01 -0.05 -0.21 -0.04 1.80 1.51 2jzmA9 ARG 2 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.54 2jzmA9 ARG 2 HG3 0.01 -0.11 0.05 -0.04 1.67 1.57 2jzmA9 ARG 2 HD2 0.01 0.19 0.08 -0.04 3.22 3.45 2jzmA9 ARG 2 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 2jzmA9 ILE 3 H 0.01 0.18 0.06 -0.55 8.25 7.95 2jzmA9 ILE 3 HA 0.03 0.13 0.86 -0.75 4.18 4.45 2jzmA9 ILE 3 HB 0.02 0.00 0.12 -0.04 1.89 1.99 2jzmA9 ILE 3 HG12 0.02 0.01 -0.08 -0.04 1.49 1.39 2jzmA9 ILE 3 HG13 0.03 0.05 0.10 -0.04 1.21 1.34 2jzmA9 ILE 3 HG23 0.01 -0.00 0.11 -0.04 0.93 1.00 2jzmA9 ILE 3 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2jzmA9 CYS 4 H 0.03 0.45 0.03 -0.55 8.50 8.46 2jzmA9 CYS 4 HA 0.02 0.07 0.97 -0.75 4.58 4.88 2jzmA9 CYS 4 HB2 0.02 0.07 -0.03 -0.04 2.97 2.99 2jzmA9 CYS 4 HB3 0.02 0.03 -0.01 -0.04 2.97 2.96 2jzmA9 THR 5 H 0.04 0.13 -0.15 -0.55 8.28 7.76 2jzmA9 THR 5 HA 0.10 0.10 0.72 -0.75 4.39 4.55 2jzmA9 THR 5 HB 0.13 -0.06 -0.22 -0.04 4.32 4.14 2jzmA9 THR 5 HG23 0.11 0.00 -0.00 -0.04 1.22 1.28 2jzmA9 ASN 6 H 0.15 0.13 0.18 -0.55 8.53 8.44 2jzmA9 ASN 6 HA 0.01 0.22 1.13 -0.75 4.76 5.37 2jzmA9 ASN 6 HB2 -0.03 -0.16 0.14 -0.04 2.88 2.79 2jzmA9 ASN 6 HB3 0.01 0.51 0.02 -0.04 2.79 3.28 2jzmA9 ASN 6 HD21 0.03 0.25 0.10 -0.04 7.03 7.37 2jzmA9 ASN 6 HD22 0.01 -0.08 0.09 -0.04 7.74 7.72 2jzmA9 CYS 7 H -0.05 0.23 0.09 -0.55 8.50 8.22 2jzmA9 CYS 7 HA -0.30 0.16 0.55 -0.75 4.58 4.24 2jzmA9 CYS 7 HB2 -0.06 -0.02 -0.08 -0.04 2.97 2.77 2jzmA9 CYS 7 HB3 -0.07 0.00 0.00 -0.04 2.97 2.87 2jzmA9 CYS 8 H -0.11 -0.05 -0.45 -0.55 8.50 7.35 2jzmA9 CYS 8 HA -0.07 0.19 0.48 -0.75 4.58 4.43 2jzmA9 CYS 8 HB2 -0.04 -0.04 0.03 -0.04 2.97 2.88 2jzmA9 CYS 8 HB3 -0.05 -0.13 0.12 -0.04 2.97 2.86 2jzmA9 ALA 9 H -0.08 -0.02 0.01 -0.55 8.40 7.76 2jzmA9 ALA 9 HA -0.06 0.23 0.90 -0.75 4.34 4.65 2jzmA9 ALA 9 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2jzmA9 GLY 10 H -0.09 0.03 0.09 -0.55 8.43 7.91 2jzmA9 GLY 10 HA2 -0.10 0.07 0.31 -0.51 4.01 3.77 2jzmA9 GLY 10 HA3 -0.52 0.07 0.47 -0.51 4.01 3.51 2jzmA9 THR 11 H 0.27 0.12 0.05 -0.55 8.28 8.17 2jzmA9 THR 11 HA 0.08 0.30 0.94 -0.75 4.39 4.95 2jzmA9 THR 11 HB 0.20 -0.08 0.16 -0.04 4.32 4.56 2jzmA9 THR 11 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 2jzmA9 LYS 12 H 0.04 0.88 -0.18 -0.55 8.42 8.60 2jzmA9 LYS 12 HA 0.05 0.39 0.19 -0.75 4.32 4.20 2jzmA9 LYS 12 HB2 0.02 0.10 -0.69 -0.04 1.87 1.26 2jzmA9 LYS 12 HB3 0.03 -0.15 -0.13 -0.04 1.79 1.50 2jzmA9 LYS 12 HG2 0.04 0.02 -0.17 -0.04 1.46 1.31 2jzmA9 LYS 12 HG3 0.02 0.07 -0.08 -0.04 1.46 1.43 2jzmA9 LYS 12 HD2 0.03 -0.05 -0.16 -0.04 1.69 1.47 2jzmA9 LYS 12 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 2jzmA9 LYS 12 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 2jzmA9 LYS 12 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 2jzmA9 GLY 13 H 0.08 0.26 0.14 -0.55 8.43 8.37 2jzmA9 GLY 13 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 2jzmA9 GLY 13 HA3 0.05 0.19 0.87 -0.51 4.01 4.61 2jzmA9 CYS 14 H 0.13 0.51 -0.13 -0.55 8.50 8.46 2jzmA9 CYS 14 HA 0.07 0.11 0.72 -0.75 4.58 4.72 2jzmA9 CYS 14 HB2 0.13 0.03 -0.00 -0.04 2.97 3.09 2jzmA9 CYS 14 HB3 0.01 -0.04 -0.39 -0.04 2.97 2.51 2jzmA9 LYS 15 H 0.08 0.77 0.20 -0.55 8.42 8.92 2jzmA9 LYS 15 HA 0.37 0.03 0.85 -0.75 4.32 4.81 2jzmA9 LYS 15 HB2 0.13 -0.00 0.19 -0.04 1.87 2.15 2jzmA9 LYS 15 HB3 0.52 -0.01 -0.00 -0.04 1.79 2.26 2jzmA9 LYS 15 HG2 0.09 0.01 -0.05 -0.04 1.46 1.48 2jzmA9 LYS 15 HG3 0.03 0.08 0.20 -0.04 1.46 1.74 2jzmA9 LYS 15 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.57 2jzmA9 LYS 15 HD3 -0.15 -0.03 -0.00 -0.04 1.68 1.46 2jzmA9 LYS 15 HE2 -0.45 -0.01 -0.03 -0.04 2.99 2.46 2jzmA9 LYS 15 HE3 -0.64 -0.01 -0.06 -0.04 2.99 2.24 2jzmA9 TYR 16 H 0.41 0.56 0.45 -0.55 8.29 9.16 2jzmA9 TYR 16 HA 0.10 0.02 0.67 -0.75 4.56 4.60 2jzmA9 TYR 16 HB2 -0.03 0.15 0.10 -0.04 3.06 3.24 2jzmA9 TYR 16 HB3 -0.02 -0.05 -0.11 -0.04 2.98 2.76 2jzmA9 TYR 16 HD2 0.04 0.03 -0.18 -0.04 7.15 6.99 2jzmA9 TYR 16 HE2 0.04 0.03 0.02 -0.04 6.85 6.90 2jzmA9 PHE 17 H 0.08 0.68 0.48 -0.55 8.34 9.03 2jzmA9 PHE 17 HA -0.02 0.08 1.11 -0.75 4.62 5.04 2jzmA9 PHE 17 HB2 0.16 -0.02 -0.17 -0.04 3.15 3.07 2jzmA9 PHE 17 HB3 -0.02 0.09 0.08 -0.04 3.06 3.17 2jzmA9 PHE 17 HD2 -0.18 -0.03 -0.29 -0.04 7.28 6.74 2jzmA9 PHE 17 HE2 -0.03 -0.02 -0.17 -0.04 7.38 7.12 2jzmA9 PHE 17 HZ 0.01 0.07 -0.13 -0.04 7.32 7.22 2jzmA9 SER 18 H -0.40 0.92 0.40 -0.55 8.46 8.84 2jzmA9 SER 18 HA -0.40 -0.03 1.05 -0.75 4.49 4.36 2jzmA9 SER 18 HB2 -0.21 0.19 0.27 -0.04 3.95 4.16 2jzmA9 SER 18 HB3 -0.29 -0.21 0.20 -0.04 3.93 3.59 2jzmA9 ASP 19 H -0.40 0.20 0.20 -0.55 8.40 7.85 2jzmA9 ASP 19 HA -0.49 0.09 0.14 -0.75 4.63 3.61 2jzmA9 ASP 19 HB2 0.13 0.05 0.09 -0.04 2.71 2.94 2jzmA9 ASP 19 HB3 -0.07 -0.01 0.14 -0.04 2.70 2.72 2jzmA9 ASP 20 H -0.27 0.03 -0.43 -0.55 8.40 7.18 2jzmA9 ASP 20 HA -0.05 0.13 0.48 -0.75 4.63 4.44 2jzmA9 ASP 20 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 2jzmA9 ASP 20 HB3 -0.08 -0.02 0.05 -0.04 2.70 2.60 2jzmA9 GLY 21 H -0.43 0.44 -0.14 -0.55 8.43 7.75 2jzmA9 GLY 21 HA2 0.41 0.01 0.21 -0.51 4.01 4.12 2jzmA9 GLY 21 HA3 0.10 0.23 0.94 -0.51 4.01 4.77 2jzmA9 THR 22 H -0.28 0.14 0.12 -0.55 8.28 7.70 2jzmA9 THR 22 HA 0.07 0.22 0.95 -0.75 4.39 4.89 2jzmA9 THR 22 HB -0.12 -0.09 0.17 -0.04 4.32 4.25 2jzmA9 THR 22 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 2jzmA9 PHE 23 H 0.29 0.24 0.11 -0.55 8.34 8.42 2jzmA9 PHE 23 HA 0.23 -0.00 0.67 -0.75 4.62 4.77 2jzmA9 PHE 23 HB2 0.14 0.00 0.03 -0.04 3.15 3.27 2jzmA9 PHE 23 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 2jzmA9 PHE 23 HD2 0.08 -0.00 -0.16 -0.04 7.28 7.15 2jzmA9 PHE 23 HE2 0.05 -0.03 -0.19 -0.04 7.38 7.17 2jzmA9 PHE 23 HZ 0.04 -0.04 -0.21 -0.04 7.32 7.07 2jzmA9 VAL 24 H -0.23 0.47 0.39 -0.55 8.24 8.32 2jzmA9 VAL 24 HA -0.20 0.14 0.75 -0.75 4.13 4.07 2jzmA9 VAL 24 HB -0.11 0.03 0.05 -0.04 2.12 2.05 2jzmA9 VAL 24 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.63 2jzmA9 VAL 24 HG23 -0.08 -0.02 -0.21 -0.04 0.95 0.59 2jzmA9 CYS 25 H -0.43 0.53 0.32 -0.55 8.50 8.37 2jzmA9 CYS 25 HA -0.43 0.12 0.62 -0.75 4.58 4.14 2jzmA9 CYS 25 HB2 -0.11 0.13 0.04 -0.04 2.97 2.99 2jzmA9 CYS 25 HB3 -0.16 0.11 -0.15 -0.04 2.97 2.72 2jzmA9 GLU 26 H 0.06 0.20 0.14 -0.55 8.60 8.45 2jzmA9 GLU 26 HA 0.30 0.02 1.13 -0.75 4.29 4.98 2jzmA9 GLU 26 HB2 0.39 -0.03 0.02 -0.04 2.09 2.43 2jzmA9 GLU 26 HB3 0.16 0.04 0.03 -0.04 1.99 2.18 2jzmA9 GLU 26 HG2 0.12 0.04 -0.13 -0.04 2.34 2.33 2jzmA9 GLU 26 HG3 0.20 0.04 -0.26 -0.04 2.34 2.27 2jzmA9 GLY 27 H 0.25 0.78 0.26 -0.55 8.43 9.18 2jzmA9 GLY 27 HA2 -0.21 -0.07 0.23 -0.51 4.01 3.45 2jzmA9 GLY 27 HA3 0.11 0.15 -0.18 -0.51 4.01 3.58 2jzmA9 GLU 28 H -0.13 0.29 0.11 -0.55 8.60 8.32 2jzmA9 GLU 28 HA -0.01 0.07 0.49 -0.75 4.29 4.08 2jzmA9 GLU 28 HB2 -0.07 0.02 0.12 -0.04 2.09 2.12 2jzmA9 GLU 28 HB3 -0.06 0.14 0.23 -0.04 1.99 2.26 2jzmA9 GLU 28 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 2jzmA9 GLU 28 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2jzmA9 SER 29 H -0.05 0.60 0.05 -0.55 8.46 8.52 2jzmA9 SER 29 HA -0.01 0.11 0.51 -0.75 4.49 4.34 2jzmA9 SER 29 HB2 -0.02 -0.03 -0.11 -0.04 3.95 3.75 2jzmA9 SER 29 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 2jzmA9 ASP 30 H 0.01 0.16 0.22 -0.55 8.40 8.24 2jzmA9 ASP 30 HA 0.02 0.18 0.85 -0.75 4.63 4.93 2jzmA9 ASP 30 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 2jzmA9 ASP 30 HB3 0.01 -0.06 0.18 -0.04 2.70 2.79 2jzmA9 PRO 31 HA 0.02 0.11 0.28 -0.51 4.44 4.33 2jzmA9 PRO 31 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 2jzmA9 PRO 31 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2jzmA9 PRO 31 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 2jzmA9 PRO 31 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2jzmA9 PRO 31 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 2jzmA9 PRO 31 HD3 0.03 0.18 0.31 -0.04 3.65 4.14 2jzmA9 ARG 32 H 0.01 -0.02 -0.62 -0.55 8.46 7.28 2jzmA9 ARG 32 HA 0.01 0.16 0.60 -0.75 4.34 4.35 2jzmA9 ARG 32 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 2jzmA9 ARG 32 HB3 0.01 0.02 0.00 -0.04 1.80 1.79 2jzmA9 ARG 32 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.51 2jzmA9 ARG 32 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 2jzmA9 ARG 32 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 2jzmA9 ARG 32 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jzmA9 ASN 33 H 0.01 0.52 -0.08 -0.55 8.53 8.42 2jzmA9 ASN 33 HA 0.00 0.29 1.08 -0.75 4.76 5.38 2jzmA9 ASN 33 HB2 0.00 0.03 0.02 -0.04 2.88 2.89 2jzmA9 ASN 33 HB3 0.00 -0.04 0.04 -0.04 2.79 2.76 2jzmA9 ASN 33 HD21 -0.00 0.04 -0.17 -0.04 7.03 6.85 2jzmA9 ASN 33 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 2jzmA9 PRO 34 HA 0.00 0.09 0.23 -0.51 4.44 4.25 2jzmA9 PRO 34 HB2 -0.00 -0.00 0.21 -0.04 2.28 2.45 2jzmA9 PRO 34 HB3 0.00 0.06 0.10 -0.04 2.02 2.13 2jzmA9 PRO 34 HG2 -0.00 0.00 0.12 -0.04 2.03 2.12 2jzmA9 PRO 34 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 2jzmA9 PRO 34 HD2 0.00 0.04 0.15 -0.04 3.68 3.83 2jzmA9 PRO 34 HD3 0.00 0.35 0.33 -0.04 3.65 4.29 2jzmA9 LYS 35 H -0.00 0.60 0.19 -0.55 8.42 8.65 2jzmA9 LYS 35 HA -0.01 0.22 0.60 -0.75 4.32 4.37 2jzmA9 LYS 35 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 2jzmA9 LYS 35 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 2jzmA9 LYS 35 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.29 2jzmA9 LYS 35 HG3 -0.01 0.01 0.00 -0.04 1.46 1.41 2jzmA9 LYS 35 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 2jzmA9 LYS 35 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2jzmA9 LYS 35 HE2 -0.03 -0.06 0.00 -0.04 2.99 2.86 2jzmA9 LYS 35 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 2jzmA9 ALA 36 H -0.00 0.15 -0.18 -0.55 8.40 7.82 2jzmA9 ALA 36 HA -0.01 -0.02 0.58 -0.75 4.34 4.13 2jzmA9 ALA 36 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2jzmA9 CYS 37 H -0.01 0.02 0.15 -0.55 8.50 8.11 2jzmA9 CYS 37 HA -0.01 0.15 0.38 -0.75 4.58 4.35 2jzmA9 CYS 37 HB2 -0.01 -0.03 -0.08 -0.04 2.97 2.81 2jzmA9 CYS 37 HB3 -0.01 -0.04 0.06 -0.04 2.97 2.94 2jzmA9 THR 38 H -0.01 0.08 0.07 -0.55 8.28 7.88 2jzmA9 THR 38 HA -0.00 0.13 0.34 -0.75 4.39 4.11 2jzmA9 THR 38 HB -0.00 -0.20 0.15 -0.04 4.32 4.22 2jzmA9 THR 38 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.18 2jzmA9 LEU 39 H -0.00 -0.09 -0.08 -0.55 8.37 7.64 2jzmA9 LEU 39 HA 0.01 0.24 0.50 -0.75 4.35 4.35 2jzmA9 LEU 39 HB2 0.00 -0.01 -0.29 -0.04 1.64 1.30 2jzmA9 LEU 39 HB3 0.00 -0.12 -0.05 -0.04 1.64 1.43 2jzmA9 LEU 39 HG 0.01 -0.03 -0.05 -0.04 1.64 1.52 2jzmA9 LEU 39 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 2jzmA9 LEU 39 HD23 0.01 0.02 0.08 -0.04 0.89 0.96 2jzmA9 ASN 40 H -0.00 0.04 0.07 -0.55 8.53 8.09 2jzmA9 ASN 40 HA -0.00 0.02 0.31 -0.75 4.76 4.34 2jzmA9 ASN 40 HB2 -0.01 0.14 -0.11 -0.04 2.88 2.86 2jzmA9 ASN 40 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 2jzmA9 ASN 40 HD21 -0.01 0.08 -0.00 -0.04 7.03 7.05 2jzmA9 ASN 40 HD22 -0.01 -0.24 -0.02 -0.04 7.74 7.43 2jzmA9 CYS 41 H 0.00 0.05 -0.02 -0.55 8.50 7.98 2jzmA9 CYS 41 HA 0.01 0.10 0.83 -0.75 4.58 4.77 2jzmA9 CYS 41 HB2 0.00 -0.06 0.20 -0.04 2.97 3.07 2jzmA9 CYS 41 HB3 0.01 0.25 0.08 -0.04 2.97 3.26 2jzmA9 ASP 42 H 0.01 0.72 0.10 -0.55 8.40 8.69 2jzmA9 ASP 42 HA -0.01 0.08 0.52 -0.75 4.63 4.47 2jzmA9 ASP 42 HB2 -0.00 0.06 0.18 -0.04 2.71 2.91 2jzmA9 ASP 42 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 2jzmA9 PRO 43 HA -0.01 0.14 0.30 -0.51 4.44 4.36 2jzmA9 PRO 43 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 2jzmA9 PRO 43 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2jzmA9 PRO 43 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 2jzmA9 PRO 43 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 2jzmA9 PRO 43 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2jzmA9 PRO 43 HD3 -0.01 0.42 0.47 -0.04 3.65 4.49 2jzmA9 ARG 44 H -0.02 0.00 -0.62 -0.55 8.46 7.27 2jzmA9 ARG 44 HA -0.05 0.11 0.48 -0.75 4.34 4.12 2jzmA9 ARG 44 HB2 -0.03 -0.06 -0.03 -0.04 1.90 1.74 2jzmA9 ARG 44 HB3 -0.05 0.02 -0.06 -0.04 1.80 1.66 2jzmA9 ARG 44 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 2jzmA9 ARG 44 HG3 -0.03 -0.03 -0.06 -0.04 1.67 1.51 2jzmA9 ARG 44 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 2jzmA9 ARG 44 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.06 2jzmA9 ILE 45 H -0.01 0.32 -0.25 -0.55 8.25 7.76 2jzmA9 ILE 45 HA -0.07 0.12 0.48 -0.75 4.18 3.96 2jzmA9 ILE 45 HB 0.04 -0.05 -0.30 -0.04 1.89 1.53 2jzmA9 ILE 45 HG12 0.03 0.04 -0.28 -0.04 1.49 1.24 2jzmA9 ILE 45 HG13 0.32 -0.05 -0.31 -0.04 1.21 1.13 2jzmA9 ILE 45 HG23 0.09 -0.02 -0.30 -0.04 0.93 0.66 2jzmA9 ILE 45 HD13 0.09 -0.02 -0.63 -0.04 0.88 0.28 2jzmA9 ALA 46 H -0.17 0.33 0.17 -0.55 8.40 8.19 2jzmA9 ALA 46 HA -0.02 0.18 0.84 -0.75 4.34 4.59 2jzmA9 ALA 46 HB3 -0.23 0.01 0.25 -0.04 1.41 1.40 2jzmA9 TYR 47 H -0.34 0.59 0.39 -0.55 8.29 8.38 2jzmA9 TYR 47 HA -0.06 0.12 0.56 -0.75 4.56 4.43 2jzmA9 TYR 47 HB2 -0.03 0.01 0.06 -0.04 3.06 3.06 2jzmA9 TYR 47 HB3 -0.01 0.13 -0.02 -0.04 2.98 3.04 2jzmA9 TYR 47 HD2 0.04 0.03 -0.33 -0.04 7.15 6.85 2jzmA9 TYR 47 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 2jzmA9 GLY 48 H -0.05 0.20 0.11 -0.55 8.43 8.14 2jzmA9 GLY 48 HA2 -0.27 0.18 0.87 -0.51 4.01 4.28 2jzmA9 GLY 48 HA3 -0.61 0.00 0.20 -0.51 4.01 3.09 2jzmA9 VAL 49 H 0.04 0.71 0.30 -0.55 8.24 8.74 2jzmA9 VAL 49 HA 0.06 0.12 0.84 -0.75 4.13 4.39 2jzmA9 VAL 49 HB -0.20 0.02 0.15 -0.04 2.12 2.05 2jzmA9 VAL 49 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 2jzmA9 VAL 49 HG23 0.10 0.00 -0.09 -0.04 0.95 0.92 2jzmA9 CYS 50 H -0.00 0.21 0.16 -0.55 8.50 8.32 2jzmA9 CYS 50 HA 0.02 0.07 0.86 -0.75 4.58 4.77 2jzmA9 CYS 50 HB2 -0.00 -0.00 0.05 -0.04 2.97 2.97 2jzmA9 CYS 50 HB3 0.01 0.09 -0.00 -0.04 2.97 3.03 2jzmA9 PRO 51 HA -0.05 -0.03 0.33 -0.51 4.44 4.18 2jzmA9 PRO 51 HB2 -0.03 0.03 0.21 -0.04 2.28 2.45 2jzmA9 PRO 51 HB3 -0.04 0.02 0.15 -0.04 2.02 2.10 2jzmA9 PRO 51 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2jzmA9 PRO 51 HG3 -0.00 0.10 0.17 -0.04 2.03 2.26 2jzmA9 PRO 51 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2jzmA9 PRO 51 HD3 0.01 0.12 0.35 -0.04 3.65 4.09 2jzmA9 ARG 52 H -0.04 0.31 0.34 -0.55 8.46 8.52 2jzmA9 ARG 52 HA -0.02 0.20 0.82 -0.75 4.34 4.59 2jzmA9 ARG 52 HB2 -0.02 0.09 -0.05 -0.04 1.90 1.88 2jzmA9 ARG 52 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 2jzmA9 ARG 52 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.64 2jzmA9 ARG 52 HG3 -0.02 0.02 0.11 -0.04 1.67 1.74 2jzmA9 ARG 52 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.06 2jzmA9 ARG 52 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2jzmA9 SER 53 H -0.05 0.03 -0.20 -0.55 8.46 7.71 2jzmA9 SER 53 HA -0.03 0.22 0.49 -0.75 4.49 4.42 2jzmA9 SER 53 HB2 -0.07 -0.02 -0.01 -0.04 3.95 3.81 2jzmA9 SER 53 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92