============================================================================= 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 0.524 -0.186 -3.279 -99.200 -91.000 PHE 17 1.000 6.893 -7.535 1.990 -99.200 -91.000 PHE 23 1.000 4.932 -6.855 -5.545 -99.200 -91.000 TYR 47 0.840 5.524 -3.065 7.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzmA6 ASP 1 HA -0.01 -0.08 0.20 -0.75 4.63 3.98 2jzmA6 ASP 1 HB2 -0.01 0.01 0.00 -0.04 2.71 2.66 2jzmA6 ASP 1 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 2jzmA6 ARG 2 H -0.01 0.14 -0.00 -0.55 8.46 8.04 2jzmA6 ARG 2 HA -0.00 0.06 0.29 -0.75 4.34 3.94 2jzmA6 ARG 2 HB2 -0.00 0.25 0.08 -0.04 1.90 2.19 2jzmA6 ARG 2 HB3 -0.00 -0.09 -0.05 -0.04 1.80 1.62 2jzmA6 ARG 2 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 2jzmA6 ARG 2 HG3 0.00 -0.04 -0.16 -0.04 1.67 1.43 2jzmA6 ARG 2 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2jzmA6 ARG 2 HD3 -0.00 -0.01 0.10 -0.04 3.22 3.27 2jzmA6 ILE 3 H -0.01 0.14 0.09 -0.55 8.25 7.92 2jzmA6 ILE 3 HA 0.00 0.10 0.76 -0.75 4.18 4.29 2jzmA6 ILE 3 HB 0.00 0.01 0.13 -0.04 1.89 1.99 2jzmA6 ILE 3 HG12 -0.02 0.22 0.09 -0.04 1.49 1.74 2jzmA6 ILE 3 HG13 -0.01 -0.21 -0.15 -0.04 1.21 0.79 2jzmA6 ILE 3 HG23 -0.02 0.01 0.03 -0.04 0.93 0.90 2jzmA6 ILE 3 HD13 0.04 -0.02 0.08 -0.04 0.88 0.94 2jzmA6 CYS 4 H -0.00 0.20 0.11 -0.55 8.50 8.26 2jzmA6 CYS 4 HA -0.02 0.12 1.04 -0.75 4.58 4.97 2jzmA6 CYS 4 HB2 -0.01 0.00 0.08 -0.04 2.97 3.00 2jzmA6 CYS 4 HB3 -0.01 0.05 0.05 -0.04 2.97 3.02 2jzmA6 THR 5 H -0.02 0.10 -0.34 -0.55 8.28 7.47 2jzmA6 THR 5 HA -0.05 0.25 0.86 -0.75 4.39 4.71 2jzmA6 THR 5 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 2jzmA6 THR 5 HG23 -0.02 -0.01 -0.36 -0.04 1.22 0.78 2jzmA6 ASN 6 H -0.11 0.31 0.04 -0.55 8.53 8.22 2jzmA6 ASN 6 HA -0.05 0.10 0.31 -0.75 4.76 4.37 2jzmA6 ASN 6 HB2 -0.03 -0.19 0.12 -0.04 2.88 2.74 2jzmA6 ASN 6 HB3 -0.03 0.30 -0.14 -0.04 2.79 2.87 2jzmA6 ASN 6 HD21 -0.03 0.64 -0.25 -0.04 7.03 7.34 2jzmA6 ASN 6 HD22 -0.03 0.35 0.03 -0.04 7.74 8.05 2jzmA6 CYS 7 H -0.02 0.18 0.08 -0.55 8.50 8.19 2jzmA6 CYS 7 HA 0.13 0.10 0.24 -0.75 4.58 4.29 2jzmA6 CYS 7 HB2 0.02 -0.01 0.05 -0.04 2.97 2.98 2jzmA6 CYS 7 HB3 0.03 0.01 0.01 -0.04 2.97 2.97 2jzmA6 CYS 8 H -0.02 -0.04 -0.29 -0.55 8.50 7.60 2jzmA6 CYS 8 HA 0.08 0.24 0.83 -0.75 4.58 4.97 2jzmA6 CYS 8 HB2 0.01 -0.02 0.07 -0.04 2.97 3.00 2jzmA6 CYS 8 HB3 -0.01 -0.07 0.15 -0.04 2.97 3.00 2jzmA6 ALA 9 H -0.07 -0.05 -0.10 -0.55 8.40 7.63 2jzmA6 ALA 9 HA -0.06 0.13 0.23 -0.75 4.34 3.89 2jzmA6 ALA 9 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 2jzmA6 GLY 10 H -0.32 0.45 -0.60 -0.55 8.43 7.41 2jzmA6 GLY 10 HA2 -0.38 0.14 0.84 -0.51 4.01 4.10 2jzmA6 GLY 10 HA3 -1.54 -0.01 0.20 -0.51 4.01 2.14 2jzmA6 THR 11 H -0.01 0.10 0.09 -0.55 8.28 7.91 2jzmA6 THR 11 HA 0.07 0.32 0.98 -0.75 4.39 5.01 2jzmA6 THR 11 HB 0.07 -0.07 0.07 -0.04 4.32 4.35 2jzmA6 THR 11 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 2jzmA6 LYS 12 H 0.12 0.71 0.31 -0.55 8.42 9.01 2jzmA6 LYS 12 HA 0.11 -0.13 0.53 -0.75 4.32 4.08 2jzmA6 LYS 12 HB2 0.07 0.16 -0.09 -0.04 1.87 1.97 2jzmA6 LYS 12 HB3 0.05 0.00 0.01 -0.04 1.79 1.81 2jzmA6 LYS 12 HG2 0.05 -0.07 -0.50 -0.04 1.46 0.90 2jzmA6 LYS 12 HG3 0.04 -0.00 -0.20 -0.04 1.46 1.25 2jzmA6 LYS 12 HD2 0.03 -0.11 0.02 -0.04 1.69 1.59 2jzmA6 LYS 12 HD3 0.01 0.16 -0.00 -0.04 1.68 1.80 2jzmA6 LYS 12 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 2jzmA6 LYS 12 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2jzmA6 GLY 13 H 0.06 0.13 0.19 -0.55 8.43 8.26 2jzmA6 GLY 13 HA2 0.03 -0.00 0.38 -0.51 4.01 3.90 2jzmA6 GLY 13 HA3 0.04 0.21 0.80 -0.51 4.01 4.55 2jzmA6 CYS 14 H 0.13 0.49 0.02 -0.55 8.50 8.59 2jzmA6 CYS 14 HA 0.07 0.26 0.73 -0.75 4.58 4.88 2jzmA6 CYS 14 HB2 0.18 0.05 -0.04 -0.04 2.97 3.12 2jzmA6 CYS 14 HB3 0.16 -0.15 -0.57 -0.04 2.97 2.37 2jzmA6 LYS 15 H 0.11 0.81 0.25 -0.55 8.42 9.04 2jzmA6 LYS 15 HA 0.15 0.07 0.81 -0.75 4.32 4.59 2jzmA6 LYS 15 HB2 0.11 -0.04 0.21 -0.04 1.87 2.11 2jzmA6 LYS 15 HB3 0.44 0.01 -0.00 -0.04 1.79 2.19 2jzmA6 LYS 15 HG2 0.02 0.04 0.09 -0.04 1.46 1.56 2jzmA6 LYS 15 HG3 -0.07 -0.00 0.07 -0.04 1.46 1.42 2jzmA6 LYS 15 HD2 -0.32 -0.01 -0.02 -0.04 1.69 1.30 2jzmA6 LYS 15 HD3 0.09 -0.05 -0.00 -0.04 1.68 1.68 2jzmA6 LYS 15 HE2 -0.14 0.01 0.01 -0.04 2.99 2.83 2jzmA6 LYS 15 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.73 2jzmA6 TYR 16 H -0.01 0.64 0.30 -0.55 8.29 8.67 2jzmA6 TYR 16 HA 0.12 0.06 0.60 -0.75 4.56 4.58 2jzmA6 TYR 16 HB2 -0.05 -0.15 0.23 -0.04 3.06 3.04 2jzmA6 TYR 16 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.85 2jzmA6 TYR 16 HD2 0.03 -0.08 -0.18 -0.04 7.15 6.87 2jzmA6 TYR 16 HE2 0.03 0.21 -0.14 -0.04 6.85 6.90 2jzmA6 PHE 17 H 0.31 0.58 0.40 -0.55 8.34 9.08 2jzmA6 PHE 17 HA 0.02 0.06 1.09 -0.75 4.62 5.04 2jzmA6 PHE 17 HB2 0.22 -0.05 -0.17 -0.04 3.15 3.12 2jzmA6 PHE 17 HB3 0.18 0.12 -0.08 -0.04 3.06 3.23 2jzmA6 PHE 17 HD2 0.14 -0.04 -0.39 -0.04 7.28 6.94 2jzmA6 PHE 17 HE2 0.10 0.04 -0.29 -0.04 7.38 7.19 2jzmA6 PHE 17 HZ 0.06 0.06 -0.16 -0.04 7.32 7.24 2jzmA6 SER 18 H -0.43 0.83 0.35 -0.55 8.46 8.66 2jzmA6 SER 18 HA -0.37 -0.01 1.18 -0.75 4.49 4.54 2jzmA6 SER 18 HB2 -0.25 0.03 0.17 -0.04 3.95 3.86 2jzmA6 SER 18 HB3 -0.20 0.12 0.04 -0.04 3.93 3.84 2jzmA6 ASP 19 H -0.44 0.24 0.20 -0.55 8.40 7.86 2jzmA6 ASP 19 HA -0.19 0.09 0.13 -0.75 4.63 3.91 2jzmA6 ASP 19 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 2jzmA6 ASP 19 HB3 -0.36 0.00 0.10 -0.04 2.70 2.40 2jzmA6 ASP 20 H -0.29 0.01 -0.61 -0.55 8.40 6.97 2jzmA6 ASP 20 HA -0.06 0.12 0.50 -0.75 4.63 4.44 2jzmA6 ASP 20 HB2 -0.07 0.04 0.09 -0.04 2.71 2.74 2jzmA6 ASP 20 HB3 -0.12 -0.01 0.06 -0.04 2.70 2.59 2jzmA6 GLY 21 H -0.43 0.48 -0.11 -0.55 8.43 7.82 2jzmA6 GLY 21 HA2 0.25 0.01 0.17 -0.51 4.01 3.93 2jzmA6 GLY 21 HA3 0.06 0.22 0.91 -0.51 4.01 4.69 2jzmA6 THR 22 H -0.32 0.09 0.12 -0.55 8.28 7.62 2jzmA6 THR 22 HA 0.08 0.18 0.61 -0.75 4.39 4.51 2jzmA6 THR 22 HB -0.12 -0.09 0.10 -0.04 4.32 4.17 2jzmA6 THR 22 HG23 -0.00 0.05 -0.11 -0.04 1.22 1.11 2jzmA6 PHE 23 H 0.32 0.24 0.20 -0.55 8.34 8.55 2jzmA6 PHE 23 HA 0.34 0.01 0.73 -0.75 4.62 4.95 2jzmA6 PHE 23 HB2 0.17 0.02 0.05 -0.04 3.15 3.35 2jzmA6 PHE 23 HB3 0.10 0.01 0.15 -0.04 3.06 3.28 2jzmA6 PHE 23 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.16 2jzmA6 PHE 23 HE2 -0.03 -0.02 -0.17 -0.04 7.38 7.12 2jzmA6 PHE 23 HZ -0.06 -0.08 -0.23 -0.04 7.32 6.91 2jzmA6 VAL 24 H -0.20 0.41 0.36 -0.55 8.24 8.26 2jzmA6 VAL 24 HA -0.22 0.15 0.76 -0.75 4.13 4.07 2jzmA6 VAL 24 HB -0.08 0.07 0.10 -0.04 2.12 2.17 2jzmA6 VAL 24 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 2jzmA6 VAL 24 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.67 2jzmA6 CYS 25 H -0.36 0.52 0.33 -0.55 8.50 8.43 2jzmA6 CYS 25 HA -0.45 0.18 0.86 -0.75 4.58 4.41 2jzmA6 CYS 25 HB2 -0.15 0.19 0.07 -0.04 2.97 3.04 2jzmA6 CYS 25 HB3 -0.11 0.05 0.02 -0.04 2.97 2.90 2jzmA6 GLU 26 H -0.14 0.16 0.15 -0.55 8.60 8.22 2jzmA6 GLU 26 HA -0.07 0.10 0.84 -0.75 4.29 4.40 2jzmA6 GLU 26 HB2 0.15 -0.00 0.09 -0.04 2.09 2.29 2jzmA6 GLU 26 HB3 -0.02 0.12 -0.05 -0.04 1.99 2.00 2jzmA6 GLU 26 HG2 0.19 -0.01 0.01 -0.04 2.34 2.49 2jzmA6 GLU 26 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 2jzmA6 GLY 27 H -0.16 0.12 0.14 -0.55 8.43 7.99 2jzmA6 GLY 27 HA2 -0.18 0.04 0.27 -0.51 4.01 3.63 2jzmA6 GLY 27 HA3 -0.01 -0.12 0.39 -0.51 4.01 3.76 2jzmA6 GLU 28 H 0.20 0.15 0.21 -0.55 8.60 8.62 2jzmA6 GLU 28 HA 0.04 0.17 0.79 -0.75 4.29 4.53 2jzmA6 GLU 28 HB2 0.08 0.07 0.08 -0.04 2.09 2.28 2jzmA6 GLU 28 HB3 0.05 -0.03 0.16 -0.04 1.99 2.13 2jzmA6 GLU 28 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2jzmA6 GLU 28 HG3 -0.03 0.06 -0.39 -0.04 2.34 1.94 2jzmA6 SER 29 H 0.20 0.00 0.09 -0.55 8.46 8.21 2jzmA6 SER 29 HA 0.06 0.21 1.07 -0.75 4.49 5.08 2jzmA6 SER 29 HB2 0.10 0.20 0.28 -0.04 3.95 4.49 2jzmA6 SER 29 HB3 0.04 0.02 0.08 -0.04 3.93 4.03 2jzmA6 ASP 30 H 0.04 0.29 0.15 -0.55 8.40 8.33 2jzmA6 ASP 30 HA 0.04 0.20 0.99 -0.75 4.63 5.10 2jzmA6 ASP 30 HB2 0.04 0.04 -0.04 -0.04 2.71 2.70 2jzmA6 ASP 30 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 2jzmA6 PRO 31 HA 0.01 0.11 0.32 -0.51 4.44 4.37 2jzmA6 PRO 31 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2jzmA6 PRO 31 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2jzmA6 PRO 31 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 2jzmA6 PRO 31 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2jzmA6 PRO 31 HD2 0.03 0.08 0.30 -0.04 3.68 4.05 2jzmA6 PRO 31 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 2jzmA6 ARG 32 H 0.02 -0.03 -0.54 -0.55 8.46 7.35 2jzmA6 ARG 32 HA 0.01 0.18 0.68 -0.75 4.34 4.45 2jzmA6 ARG 32 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 2jzmA6 ARG 32 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 2jzmA6 ARG 32 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2jzmA6 ARG 32 HG3 0.01 -0.02 -0.16 -0.04 1.67 1.46 2jzmA6 ARG 32 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2jzmA6 ARG 32 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2jzmA6 ASN 33 H 0.02 0.23 -0.10 -0.55 8.53 8.13 2jzmA6 ASN 33 HA 0.01 0.24 0.98 -0.75 4.76 5.24 2jzmA6 ASN 33 HB2 0.02 0.07 0.01 -0.04 2.88 2.93 2jzmA6 ASN 33 HB3 0.02 -0.04 0.03 -0.04 2.79 2.75 2jzmA6 ASN 33 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2jzmA6 ASN 33 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2jzmA6 PRO 34 HA 0.01 0.05 0.44 -0.51 4.44 4.42 2jzmA6 PRO 34 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 2jzmA6 PRO 34 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2jzmA6 PRO 34 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2jzmA6 PRO 34 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2jzmA6 PRO 34 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2jzmA6 PRO 34 HD3 0.01 0.48 0.40 -0.04 3.65 4.51 2jzmA6 LYS 35 H 0.01 0.27 0.18 -0.55 8.42 8.33 2jzmA6 LYS 35 HA 0.01 0.10 0.77 -0.75 4.32 4.45 2jzmA6 LYS 35 HB2 0.02 0.07 -0.20 -0.04 1.87 1.72 2jzmA6 LYS 35 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 2jzmA6 LYS 35 HG2 0.02 -0.07 -0.38 -0.04 1.46 0.98 2jzmA6 LYS 35 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 2jzmA6 LYS 35 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 2jzmA6 LYS 35 HD3 0.03 -0.06 -0.07 -0.04 1.68 1.53 2jzmA6 LYS 35 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2jzmA6 LYS 35 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2jzmA6 ALA 36 H 0.01 0.18 0.03 -0.55 8.40 8.07 2jzmA6 ALA 36 HA 0.00 0.11 0.65 -0.75 4.34 4.35 2jzmA6 ALA 36 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2jzmA6 CYS 37 H -0.00 0.28 0.17 -0.55 8.50 8.40 2jzmA6 CYS 37 HA 0.00 0.09 0.57 -0.75 4.58 4.49 2jzmA6 CYS 37 HB2 -0.01 0.09 0.02 -0.04 2.97 3.03 2jzmA6 CYS 37 HB3 -0.01 -0.13 0.06 -0.04 2.97 2.85 2jzmA6 THR 38 H -0.01 0.01 0.15 -0.55 8.28 7.89 2jzmA6 THR 38 HA -0.01 0.14 0.51 -0.75 4.39 4.28 2jzmA6 THR 38 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 2jzmA6 THR 38 HG23 -0.00 0.04 0.03 -0.04 1.22 1.24 2jzmA6 LEU 39 H -0.01 0.17 0.09 -0.55 8.37 8.07 2jzmA6 LEU 39 HA -0.01 0.27 0.76 -0.75 4.35 4.61 2jzmA6 LEU 39 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2jzmA6 LEU 39 HB3 -0.01 0.03 0.20 -0.04 1.64 1.82 2jzmA6 LEU 39 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 2jzmA6 LEU 39 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 2jzmA6 LEU 39 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2jzmA6 ASN 40 H -0.02 -0.02 -0.94 -0.55 8.53 7.01 2jzmA6 ASN 40 HA -0.01 0.09 0.47 -0.75 4.76 4.55 2jzmA6 ASN 40 HB2 -0.02 -0.10 -0.05 -0.04 2.88 2.68 2jzmA6 ASN 40 HB3 -0.02 0.04 -0.22 -0.04 2.79 2.55 2jzmA6 ASN 40 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 2jzmA6 ASN 40 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2jzmA6 CYS 41 H -0.02 0.14 0.06 -0.55 8.50 8.14 2jzmA6 CYS 41 HA -0.02 0.14 0.91 -0.75 4.58 4.86 2jzmA6 CYS 41 HB2 -0.01 -0.06 0.20 -0.04 2.97 3.05 2jzmA6 CYS 41 HB3 -0.01 0.25 -0.02 -0.04 2.97 3.15 2jzmA6 ASP 42 H -0.03 0.88 0.10 -0.55 8.40 8.80 2jzmA6 ASP 42 HA -0.03 0.07 0.56 -0.75 4.63 4.48 2jzmA6 ASP 42 HB2 -0.03 -0.07 0.15 -0.04 2.71 2.72 2jzmA6 ASP 42 HB3 -0.04 0.06 0.10 -0.04 2.70 2.78 2jzmA6 PRO 43 HA -0.04 0.13 0.21 -0.51 4.44 4.23 2jzmA6 PRO 43 HB2 -0.03 0.01 0.04 -0.04 2.28 2.25 2jzmA6 PRO 43 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2jzmA6 PRO 43 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.96 2jzmA6 PRO 43 HG3 -0.02 0.08 0.11 -0.04 2.03 2.15 2jzmA6 PRO 43 HD2 -0.03 -0.04 0.24 -0.04 3.68 3.80 2jzmA6 PRO 43 HD3 -0.02 0.54 0.46 -0.04 3.65 4.59 2jzmA6 ARG 44 H -0.05 -0.02 -0.62 -0.55 8.46 7.22 2jzmA6 ARG 44 HA -0.07 0.15 0.64 -0.75 4.34 4.30 2jzmA6 ARG 44 HB2 -0.05 0.03 0.02 -0.04 1.90 1.86 2jzmA6 ARG 44 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.67 2jzmA6 ARG 44 HG2 -0.08 -0.02 -0.37 -0.04 1.67 1.16 2jzmA6 ARG 44 HG3 -0.07 0.00 -0.03 -0.04 1.67 1.53 2jzmA6 ARG 44 HD2 -0.06 0.01 -0.09 -0.04 3.22 3.04 2jzmA6 ARG 44 HD3 -0.05 0.03 -0.04 -0.04 3.22 3.12 2jzmA6 ILE 45 H -0.06 0.10 -0.21 -0.55 8.25 7.53 2jzmA6 ILE 45 HA -0.11 -0.01 0.19 -0.75 4.18 3.50 2jzmA6 ILE 45 HB -0.04 0.07 -0.14 -0.04 1.89 1.73 2jzmA6 ILE 45 HG12 -0.03 0.02 -0.31 -0.04 1.49 1.13 2jzmA6 ILE 45 HG13 -0.04 -0.07 -0.17 -0.04 1.21 0.89 2jzmA6 ILE 45 HG23 0.01 0.01 -0.39 -0.04 0.93 0.51 2jzmA6 ILE 45 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.55 2jzmA6 ALA 46 H -0.20 0.33 0.34 -0.55 8.40 8.33 2jzmA6 ALA 46 HA -0.21 0.18 0.66 -0.75 4.34 4.22 2jzmA6 ALA 46 HB3 -0.66 -0.02 0.23 -0.04 1.41 0.92 2jzmA6 TYR 47 H -0.13 0.53 0.34 -0.55 8.29 8.47 2jzmA6 TYR 47 HA 0.03 0.07 0.36 -0.75 4.56 4.27 2jzmA6 TYR 47 HB2 0.06 0.03 0.02 -0.04 3.06 3.13 2jzmA6 TYR 47 HB3 0.04 0.14 0.12 -0.04 2.98 3.24 2jzmA6 TYR 47 HD2 0.11 0.05 -0.26 -0.04 7.15 7.00 2jzmA6 TYR 47 HE2 0.14 0.01 -0.08 -0.04 6.85 6.88 2jzmA6 GLY 48 H 0.20 0.19 0.11 -0.55 8.43 8.39 2jzmA6 GLY 48 HA2 0.29 0.28 0.85 -0.51 4.01 4.92 2jzmA6 GLY 48 HA3 0.19 -0.01 0.23 -0.51 4.01 3.92 2jzmA6 VAL 49 H 0.24 0.80 0.32 -0.55 8.24 9.05 2jzmA6 VAL 49 HA 0.08 0.12 0.69 -0.75 4.13 4.28 2jzmA6 VAL 49 HB -0.10 0.00 0.16 -0.04 2.12 2.14 2jzmA6 VAL 49 HG13 -0.10 0.00 -0.22 -0.04 0.97 0.61 2jzmA6 VAL 49 HG23 0.31 0.03 -0.13 -0.04 0.95 1.12 2jzmA6 CYS 50 H 0.01 0.27 0.12 -0.55 8.50 8.36 2jzmA6 CYS 50 HA 0.01 0.25 0.98 -0.75 4.58 5.07 2jzmA6 CYS 50 HB2 0.01 -0.02 0.13 -0.04 2.97 3.05 2jzmA6 CYS 50 HB3 0.00 0.05 0.02 -0.04 2.97 3.00 2jzmA6 PRO 51 HA -0.05 -0.02 0.26 -0.51 4.44 4.12 2jzmA6 PRO 51 HB2 -0.03 0.01 0.12 -0.04 2.28 2.33 2jzmA6 PRO 51 HB3 -0.05 0.04 0.01 -0.04 2.02 1.99 2jzmA6 PRO 51 HG2 -0.05 0.05 0.08 -0.04 2.03 2.06 2jzmA6 PRO 51 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2jzmA6 PRO 51 HD2 -0.03 0.15 0.22 -0.04 3.68 3.99 2jzmA6 PRO 51 HD3 -0.04 0.26 0.01 -0.04 3.65 3.83 2jzmA6 ARG 52 H -0.03 0.12 0.09 -0.55 8.46 8.08 2jzmA6 ARG 52 HA -0.02 0.15 0.62 -0.75 4.34 4.33 2jzmA6 ARG 52 HB2 -0.02 -0.02 0.23 -0.04 1.90 2.05 2jzmA6 ARG 52 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 2jzmA6 ARG 52 HG2 -0.03 0.11 0.05 -0.04 1.67 1.76 2jzmA6 ARG 52 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 2jzmA6 ARG 52 HD2 -0.03 0.00 0.04 -0.04 3.22 3.19 2jzmA6 ARG 52 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 2jzmA6 SER 53 H -0.02 0.61 -0.18 -0.55 8.46 8.33 2jzmA6 SER 53 HA -0.01 0.20 0.55 -0.75 4.49 4.47 2jzmA6 SER 53 HB2 -0.02 0.03 -0.04 -0.04 3.95 3.88 2jzmA6 SER 53 HB3 -0.02 0.01 0.01 -0.04 3.93 3.90