============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 10 1.040 1.982 5.081 2.079 -99.200 -91.000 TRP6 10 1.020 1.943 3.065 0.785 -99.200 -91.000 HIS 12 0.900 8.210 5.400 -8.854 -99.200 -91.000 HIS 15 0.900 2.133 2.976 -6.434 -99.200 -91.000 PHE 18 1.000 -0.509 -1.005 -2.087 -99.200 -91.000 HIS 24 0.900 2.746 -13.127 -5.405 -99.200 -91.000 HIS 52 0.900 -2.553 3.992 -1.182 -99.200 -91.000 PHE 56 1.000 -8.612 1.022 -6.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irzA12 THR 1 HA 0.01 -0.06 0.20 -0.75 4.39 3.79 1irzA12 THR 1 HB 0.01 -0.03 -0.14 -0.04 4.32 4.12 1irzA12 THR 1 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.18 1irzA12 ALA 2 H 0.01 0.25 0.10 -0.55 8.40 8.21 1irzA12 ALA 2 HA 0.00 0.04 0.53 -0.75 4.34 4.16 1irzA12 ALA 2 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 1irzA12 GLN 3 H 0.00 0.09 0.08 -0.55 8.47 8.09 1irzA12 GLN 3 HA 0.00 -0.07 0.41 -0.75 4.36 3.95 1irzA12 GLN 3 HB2 0.01 0.06 -0.42 -0.04 2.15 1.76 1irzA12 GLN 3 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1irzA12 GLN 3 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1irzA12 GLN 3 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 1irzA12 GLN 3 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1irzA12 GLN 3 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1irzA12 LYS 4 H 0.00 0.01 0.04 -0.55 8.42 7.91 1irzA12 LYS 4 HA 0.01 0.12 0.39 -0.75 4.32 4.08 1irzA12 LYS 4 HB2 0.00 -0.11 0.15 -0.04 1.87 1.88 1irzA12 LYS 4 HB3 0.00 0.01 0.05 -0.04 1.79 1.82 1irzA12 LYS 4 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 1irzA12 LYS 4 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.31 1irzA12 LYS 4 HD2 -0.01 0.13 -0.07 -0.04 1.69 1.71 1irzA12 LYS 4 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1irzA12 LYS 4 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1irzA12 LYS 4 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1irzA12 LYS 5 H 0.01 0.03 0.10 -0.55 8.42 8.00 1irzA12 LYS 5 HA 0.02 0.15 0.43 -0.75 4.32 4.16 1irzA12 LYS 5 HB2 0.02 0.06 -0.04 -0.04 1.87 1.87 1irzA12 LYS 5 HB3 0.03 -0.02 0.10 -0.04 1.79 1.85 1irzA12 LYS 5 HG2 0.00 -0.06 0.13 -0.04 1.46 1.49 1irzA12 LYS 5 HG3 -0.00 -0.01 -0.16 -0.04 1.46 1.25 1irzA12 LYS 5 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1irzA12 LYS 5 HD3 0.02 -0.10 0.01 -0.04 1.68 1.57 1irzA12 LYS 5 HE2 0.02 -0.01 0.08 -0.04 2.99 3.04 1irzA12 LYS 5 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 1irzA12 PRO 6 HA 0.00 0.04 0.46 -0.51 4.44 4.42 1irzA12 PRO 6 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1irzA12 PRO 6 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1irzA12 PRO 6 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 1irzA12 PRO 6 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1irzA12 PRO 6 HD2 0.02 0.01 0.20 -0.04 3.68 3.87 1irzA12 PRO 6 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 1irzA12 ARG 7 H -0.01 0.12 0.11 -0.55 8.46 8.12 1irzA12 ARG 7 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 1irzA12 ARG 7 HB2 -0.01 -0.00 0.01 -0.04 1.90 1.85 1irzA12 ARG 7 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 1irzA12 ARG 7 HG2 0.00 -0.18 -0.72 -0.04 1.67 0.73 1irzA12 ARG 7 HG3 0.01 0.23 -0.10 -0.04 1.67 1.76 1irzA12 ARG 7 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1irzA12 ARG 7 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1irzA12 VAL 8 H -0.04 0.12 -0.05 -0.55 8.24 7.72 1irzA12 VAL 8 HA -0.03 0.03 0.45 -0.75 4.13 3.82 1irzA12 VAL 8 HB -0.07 0.03 0.15 -0.04 2.12 2.19 1irzA12 VAL 8 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 1irzA12 VAL 8 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 1irzA12 LEU 9 H -0.03 0.33 0.24 -0.55 8.37 8.36 1irzA12 LEU 9 HA -0.24 0.20 0.78 -0.75 4.35 4.33 1irzA12 LEU 9 HB2 -0.02 0.03 -0.04 -0.04 1.64 1.56 1irzA12 LEU 9 HB3 0.06 0.00 0.04 -0.04 1.64 1.70 1irzA12 LEU 9 HG 0.08 -0.00 -0.06 -0.04 1.64 1.62 1irzA12 LEU 9 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.80 1irzA12 LEU 9 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 1irzA12 TRP 10 H 0.06 0.04 0.00 -0.55 7.97 7.53 1irzA12 TRP 10 HA -0.03 0.06 0.38 -0.75 4.62 4.28 1irzA12 TRP 10 HB2 -0.01 -0.05 -0.16 -0.04 3.23 2.97 1irzA12 TRP 10 HB3 -0.01 -0.01 0.12 -0.04 3.23 3.30 1irzA12 TRP 10 HD1 -0.01 -0.10 -0.12 -0.04 7.22 6.95 1irzA12 TRP 10 HE1 -0.05 -0.03 -0.01 -0.04 10.20 10.07 1irzA12 TRP 10 HE3 -0.12 -0.07 -0.16 -0.04 7.59 7.20 1irzA12 TRP 10 HZ2 -0.31 -0.05 -0.02 -0.04 7.44 7.02 1irzA12 TRP 10 HZ3 -0.26 0.04 -0.16 -0.04 7.13 6.71 1irzA12 TRP 10 HH2 -0.89 -0.01 -0.03 -0.04 7.19 6.21 1irzA12 THR 11 H 0.11 0.04 0.09 -0.55 8.28 7.97 1irzA12 THR 11 HA 0.17 0.36 0.93 -0.75 4.39 5.09 1irzA12 THR 11 HB 0.11 -0.03 0.18 -0.04 4.32 4.54 1irzA12 THR 11 HG23 0.07 0.04 -0.01 -0.04 1.22 1.29 1irzA12 HIS 12 H 0.22 0.25 0.16 -0.55 8.41 8.50 1irzA12 HIS 12 HA 0.20 0.11 0.33 -0.75 4.63 4.51 1irzA12 HIS 12 HB2 0.09 0.07 0.14 -0.04 3.26 3.52 1irzA12 HIS 12 HB3 0.07 -0.02 0.09 -0.04 3.20 3.31 1irzA12 HIS 12 HD2 0.04 -0.00 -0.11 -0.04 6.97 6.85 1irzA12 HIS 12 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 1irzA12 GLU 13 H 0.10 -0.03 -0.62 -0.55 8.60 7.50 1irzA12 GLU 13 HA -0.10 0.16 0.52 -0.75 4.29 4.12 1irzA12 GLU 13 HB2 0.04 0.02 0.07 -0.04 2.09 2.17 1irzA12 GLU 13 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 1irzA12 GLU 13 HG2 -0.02 0.03 -0.07 -0.04 2.34 2.25 1irzA12 GLU 13 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 1irzA12 LEU 14 H 0.04 -0.00 -0.02 -0.55 8.37 7.84 1irzA12 LEU 14 HA -0.05 0.09 0.36 -0.75 4.35 4.00 1irzA12 LEU 14 HB2 -0.00 -0.30 0.08 -0.04 1.64 1.38 1irzA12 LEU 14 HB3 -0.36 0.11 -0.06 -0.04 1.64 1.28 1irzA12 LEU 14 HG -0.15 -0.09 -0.06 -0.04 1.64 1.29 1irzA12 LEU 14 HD13 -0.57 0.03 -0.48 -0.04 0.93 -0.14 1irzA12 LEU 14 HD23 -0.25 0.02 -0.01 -0.04 0.89 0.61 1irzA12 HIS 15 H 0.20 0.32 -0.76 -0.55 8.41 7.62 1irzA12 HIS 15 HA 0.34 0.07 0.41 -0.75 4.63 4.69 1irzA12 HIS 15 HB2 0.18 0.01 -0.11 -0.04 3.26 3.30 1irzA12 HIS 15 HB3 0.01 0.14 -0.02 -0.04 3.20 3.29 1irzA12 HIS 15 HD2 0.14 -0.01 -0.06 -0.04 6.97 7.00 1irzA12 HIS 15 HE1 0.14 0.02 -0.05 -0.04 7.75 7.81 1irzA12 ASN 16 H -0.02 0.42 -0.21 -0.55 8.53 8.18 1irzA12 ASN 16 HA -0.11 0.06 0.48 -0.75 4.76 4.43 1irzA12 ASN 16 HB2 -0.10 0.18 0.26 -0.04 2.88 3.18 1irzA12 ASN 16 HB3 -0.07 -0.02 0.01 -0.04 2.79 2.68 1irzA12 ASN 16 HD21 -0.13 -0.03 0.06 -0.04 7.03 6.88 1irzA12 ASN 16 HD22 -0.15 -0.03 0.02 -0.04 7.74 7.54 1irzA12 LYS 17 H 0.04 0.30 -0.14 -0.55 8.42 8.07 1irzA12 LYS 17 HA 0.00 0.09 0.47 -0.75 4.32 4.13 1irzA12 LYS 17 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 1irzA12 LYS 17 HB3 0.01 0.10 0.03 -0.04 1.79 1.88 1irzA12 LYS 17 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1irzA12 LYS 17 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1irzA12 LYS 17 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 1irzA12 LYS 17 HD3 -0.03 0.08 0.01 -0.04 1.68 1.69 1irzA12 LYS 17 HE2 -0.04 -0.07 -0.14 -0.04 2.99 2.70 1irzA12 LYS 17 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1irzA12 PHE 18 H 0.28 0.38 -0.26 -0.55 8.34 8.19 1irzA12 PHE 18 HA 0.08 0.06 0.42 -0.75 4.62 4.42 1irzA12 PHE 18 HB2 0.30 0.02 0.07 -0.04 3.15 3.50 1irzA12 PHE 18 HB3 0.33 0.06 0.09 -0.04 3.06 3.51 1irzA12 PHE 18 HD2 0.09 0.02 -0.10 -0.04 7.28 7.25 1irzA12 PHE 18 HE2 -0.11 -0.00 -0.09 -0.04 7.38 7.14 1irzA12 PHE 18 HZ -0.12 0.02 -0.10 -0.04 7.32 7.09 1irzA12 LEU 19 H 0.11 0.31 -0.53 -0.55 8.37 7.71 1irzA12 LEU 19 HA -0.20 0.07 0.61 -0.75 4.35 4.07 1irzA12 LEU 19 HB2 -0.10 0.17 0.24 -0.04 1.64 1.90 1irzA12 LEU 19 HB3 -0.12 -0.06 -0.01 -0.04 1.64 1.42 1irzA12 LEU 19 HG 0.16 -0.01 -0.02 -0.04 1.64 1.73 1irzA12 LEU 19 HD13 -0.92 -0.03 -0.06 -0.04 0.93 -0.12 1irzA12 LEU 19 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1irzA12 ALA 20 H -0.05 0.50 -0.07 -0.55 8.40 8.24 1irzA12 ALA 20 HA -0.05 0.05 0.52 -0.75 4.34 4.10 1irzA12 ALA 20 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1irzA12 ALA 21 H -0.08 0.31 -0.42 -0.55 8.40 7.66 1irzA12 ALA 21 HA 0.01 0.10 0.48 -0.75 4.34 4.17 1irzA12 ALA 21 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 1irzA12 VAL 22 H -0.29 0.33 -0.34 -0.55 8.24 7.39 1irzA12 VAL 22 HA -0.16 0.06 0.35 -0.75 4.13 3.62 1irzA12 VAL 22 HB -0.34 0.03 0.11 -0.04 2.12 1.87 1irzA12 VAL 22 HG13 -0.21 -0.02 -0.11 -0.04 0.97 0.59 1irzA12 VAL 22 HG23 -1.04 -0.02 0.05 -0.04 0.95 -0.11 1irzA12 ASP 23 H -0.13 0.53 -0.16 -0.55 8.40 8.09 1irzA12 ASP 23 HA -0.06 -0.11 0.40 -0.75 4.63 4.11 1irzA12 ASP 23 HB2 -0.07 0.19 0.19 -0.04 2.71 2.98 1irzA12 ASP 23 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1irzA12 HIS 24 H 0.05 0.37 -0.53 -0.55 8.41 7.76 1irzA12 HIS 24 HA -0.04 -0.02 0.34 -0.75 4.63 4.16 1irzA12 HIS 24 HB2 -0.04 0.15 0.17 -0.04 3.26 3.50 1irzA12 HIS 24 HB3 -0.05 0.11 0.06 -0.04 3.20 3.28 1irzA12 HIS 24 HD2 -0.02 -0.02 0.07 -0.04 6.97 6.95 1irzA12 HIS 24 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1irzA12 LEU 25 H -0.04 0.28 -0.73 -0.55 8.37 7.33 1irzA12 LEU 25 HA -0.19 0.12 0.77 -0.75 4.35 4.31 1irzA12 LEU 25 HB2 -0.06 0.01 -0.06 -0.04 1.64 1.49 1irzA12 LEU 25 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 1irzA12 LEU 25 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 1irzA12 LEU 25 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1irzA12 LEU 25 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.69 1irzA12 GLY 26 H -0.06 0.26 -0.24 -0.55 8.43 7.84 1irzA12 GLY 26 HA2 -0.04 -0.02 0.43 -0.51 4.01 3.87 1irzA12 GLY 26 HA3 -0.04 0.09 0.66 -0.51 4.01 4.21 1irzA12 VAL 27 H -0.04 0.16 0.08 -0.55 8.24 7.88 1irzA12 VAL 27 HA -0.08 0.07 0.27 -0.75 4.13 3.64 1irzA12 VAL 27 HB -0.08 -0.01 0.07 -0.04 2.12 2.06 1irzA12 VAL 27 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 1irzA12 VAL 27 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 1irzA12 GLU 28 H -0.01 -0.06 -0.73 -0.55 8.60 7.25 1irzA12 GLU 28 HA 0.04 0.08 0.43 -0.75 4.29 4.09 1irzA12 GLU 28 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1irzA12 GLU 28 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 1irzA12 GLU 28 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 1irzA12 GLU 28 HG3 0.02 0.03 0.04 -0.04 2.34 2.40 1irzA12 ARG 29 H -0.01 0.27 -0.04 -0.55 8.46 8.13 1irzA12 ARG 29 HA 0.01 0.15 0.79 -0.75 4.34 4.54 1irzA12 ARG 29 HB2 -0.02 0.15 0.13 -0.04 1.90 2.12 1irzA12 ARG 29 HB3 -0.01 -0.08 0.18 -0.04 1.80 1.85 1irzA12 ARG 29 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1irzA12 ARG 29 HG3 -0.00 -0.06 -0.26 -0.04 1.67 1.31 1irzA12 ARG 29 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1irzA12 ARG 29 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 1irzA12 ALA 30 H -0.01 0.23 -0.43 -0.55 8.40 7.64 1irzA12 ALA 30 HA -0.02 -0.01 0.47 -0.75 4.34 4.02 1irzA12 ALA 30 HB3 -0.07 0.00 -0.16 -0.04 1.41 1.15 1irzA12 VAL 31 H 0.01 0.12 0.22 -0.55 8.24 8.04 1irzA12 VAL 31 HA 0.05 0.31 0.85 -0.75 4.13 4.58 1irzA12 VAL 31 HB 0.04 -0.20 0.12 -0.04 2.12 2.03 1irzA12 VAL 31 HG13 0.03 0.06 -0.12 -0.04 0.97 0.90 1irzA12 VAL 31 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 1irzA12 PRO 32 HA 0.15 0.15 0.37 -0.51 4.44 4.60 1irzA12 PRO 32 HB2 0.09 0.01 -0.10 -0.04 2.28 2.24 1irzA12 PRO 32 HB3 0.13 0.14 -0.07 -0.04 2.02 2.17 1irzA12 PRO 32 HG2 0.06 0.01 0.08 -0.04 2.03 2.15 1irzA12 PRO 32 HG3 0.08 0.12 0.09 -0.04 2.03 2.28 1irzA12 PRO 32 HD2 0.06 0.07 0.24 -0.04 3.68 4.00 1irzA12 PRO 32 HD3 0.08 0.31 0.22 -0.04 3.65 4.21 1irzA12 LYS 33 H 0.05 0.17 -0.10 -0.55 8.42 7.99 1irzA12 LYS 33 HA 0.04 0.08 0.46 -0.75 4.32 4.15 1irzA12 LYS 33 HB2 0.03 0.03 0.09 -0.04 1.87 1.99 1irzA12 LYS 33 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 1irzA12 LYS 33 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 1irzA12 LYS 33 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1irzA12 LYS 33 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1irzA12 LYS 33 HD3 0.02 0.02 -0.66 -0.04 1.68 1.02 1irzA12 LYS 33 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1irzA12 LYS 33 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1irzA12 LYS 34 H 0.04 0.08 -0.16 -0.55 8.42 7.82 1irzA12 LYS 34 HA 0.03 0.11 0.46 -0.75 4.32 4.16 1irzA12 LYS 34 HB2 0.02 -0.02 0.14 -0.04 1.87 1.96 1irzA12 LYS 34 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 1irzA12 LYS 34 HG2 0.02 -0.07 -0.01 -0.04 1.46 1.36 1irzA12 LYS 34 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 1irzA12 LYS 34 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1irzA12 LYS 34 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1irzA12 LYS 34 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1irzA12 LYS 34 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1irzA12 ILE 35 H 0.05 0.39 -0.22 -0.55 8.25 7.92 1irzA12 ILE 35 HA 0.05 0.07 0.35 -0.75 4.18 3.89 1irzA12 ILE 35 HB 0.13 0.02 0.06 -0.04 1.89 2.06 1irzA12 ILE 35 HG12 0.00 0.02 -0.15 -0.04 1.49 1.33 1irzA12 ILE 35 HG13 0.02 0.24 -0.02 -0.04 1.21 1.40 1irzA12 ILE 35 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 1irzA12 ILE 35 HD13 -0.15 -0.04 -0.29 -0.04 0.88 0.35 1irzA12 LEU 36 H 0.07 0.25 -0.79 -0.55 8.37 7.35 1irzA12 LEU 36 HA 0.07 -0.03 0.32 -0.75 4.35 3.95 1irzA12 LEU 36 HB2 0.05 0.00 0.14 -0.04 1.64 1.79 1irzA12 LEU 36 HB3 0.04 0.33 0.17 -0.04 1.64 2.14 1irzA12 LEU 36 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 1irzA12 LEU 36 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.79 1irzA12 LEU 36 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 1irzA12 ASP 37 H 0.04 0.40 -0.43 -0.55 8.40 7.86 1irzA12 ASP 37 HA 0.02 0.03 0.49 -0.75 4.63 4.41 1irzA12 ASP 37 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1irzA12 ASP 37 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1irzA12 LEU 38 H 0.04 0.18 -0.22 -0.55 8.37 7.82 1irzA12 LEU 38 HA 0.02 0.02 0.34 -0.75 4.35 3.97 1irzA12 LEU 38 HB2 0.05 0.08 0.21 -0.04 1.64 1.94 1irzA12 LEU 38 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.57 1irzA12 LEU 38 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 1irzA12 LEU 38 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 1irzA12 LEU 38 HD23 0.06 -0.00 0.02 -0.04 0.89 0.92 1irzA12 MET 39 H 0.04 0.42 -0.36 -0.55 8.47 8.02 1irzA12 MET 39 HA 0.00 0.04 0.50 -0.75 4.52 4.31 1irzA12 MET 39 HB2 0.03 0.13 0.13 -0.04 2.15 2.40 1irzA12 MET 39 HB3 -0.04 -0.14 0.00 -0.04 2.03 1.81 1irzA12 MET 39 HG2 0.11 0.01 -0.14 -0.04 2.63 2.58 1irzA12 MET 39 HG3 0.05 -0.03 -0.05 -0.04 2.56 2.49 1irzA12 MET 39 HE3 -0.10 0.02 -0.01 -0.04 2.10 1.96 1irzA12 ASN 40 H 0.00 0.44 -0.00 -0.55 8.53 8.43 1irzA12 ASN 40 HA -0.01 -0.02 0.34 -0.75 4.76 4.32 1irzA12 ASN 40 HB2 -0.01 0.16 -0.06 -0.04 2.88 2.93 1irzA12 ASN 40 HB3 -0.01 0.17 -0.17 -0.04 2.79 2.74 1irzA12 ASN 40 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 1irzA12 ASN 40 HD22 -0.01 -0.08 0.05 -0.04 7.74 7.65 1irzA12 VAL 41 H -0.03 -0.05 -0.59 -0.55 8.24 7.01 1irzA12 VAL 41 HA -0.05 0.12 0.62 -0.75 4.13 4.07 1irzA12 VAL 41 HB -0.10 -0.06 -0.04 -0.04 2.12 1.88 1irzA12 VAL 41 HG13 -0.10 0.04 0.06 -0.04 0.97 0.93 1irzA12 VAL 41 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.75 1irzA12 ASP 42 H -0.05 0.13 0.17 -0.55 8.40 8.10 1irzA12 ASP 42 HA -0.03 0.13 0.65 -0.75 4.63 4.63 1irzA12 ASP 42 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 1irzA12 ASP 42 HB3 -0.03 0.06 0.08 -0.04 2.70 2.78 1irzA12 LYS 43 H -0.02 0.17 0.11 -0.55 8.42 8.13 1irzA12 LYS 43 HA -0.02 -0.01 0.32 -0.75 4.32 3.86 1irzA12 LYS 43 HB2 -0.04 -0.08 -0.36 -0.04 1.87 1.36 1irzA12 LYS 43 HB3 -0.06 0.20 0.25 -0.04 1.79 2.15 1irzA12 LYS 43 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 1irzA12 LYS 43 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.47 1irzA12 LYS 43 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 1irzA12 LYS 43 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1irzA12 LYS 43 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1irzA12 LYS 43 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1irzA12 LEU 44 H -0.04 0.17 -0.86 -0.55 8.37 7.09 1irzA12 LEU 44 HA -0.04 0.11 0.79 -0.75 4.35 4.46 1irzA12 LEU 44 HB2 -0.07 0.09 -0.08 -0.04 1.64 1.54 1irzA12 LEU 44 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.55 1irzA12 LEU 44 HG -0.16 0.07 -0.23 -0.04 1.64 1.28 1irzA12 LEU 44 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.57 1irzA12 LEU 44 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 1irzA12 THR 45 H 0.01 0.18 0.07 -0.55 8.28 7.99 1irzA12 THR 45 HA 0.01 0.27 0.66 -0.75 4.39 4.57 1irzA12 THR 45 HB 0.02 -0.09 0.18 -0.04 4.32 4.40 1irzA12 THR 45 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1irzA12 ARG 46 H 0.03 0.23 0.17 -0.55 8.46 8.33 1irzA12 ARG 46 HA 0.05 0.18 0.44 -0.75 4.34 4.26 1irzA12 ARG 46 HB2 0.03 0.02 0.01 -0.04 1.90 1.93 1irzA12 ARG 46 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 1irzA12 ARG 46 HG2 0.03 0.08 0.06 -0.04 1.67 1.80 1irzA12 ARG 46 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 1irzA12 ARG 46 HD2 0.02 0.04 0.03 -0.04 3.22 3.27 1irzA12 ARG 46 HD3 0.02 0.07 0.05 -0.04 3.22 3.32 1irzA12 GLU 47 H 0.03 0.04 -0.24 -0.55 8.60 7.89 1irzA12 GLU 47 HA 0.04 0.17 0.52 -0.75 4.29 4.26 1irzA12 GLU 47 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 1irzA12 GLU 47 HB3 0.03 0.07 -0.08 -0.04 1.99 1.97 1irzA12 GLU 47 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 1irzA12 GLU 47 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1irzA12 ASN 48 H 0.05 0.05 -0.24 -0.55 8.53 7.85 1irzA12 ASN 48 HA 0.09 0.13 0.49 -0.75 4.76 4.72 1irzA12 ASN 48 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 1irzA12 ASN 48 HB3 0.12 0.10 0.02 -0.04 2.79 2.98 1irzA12 ASN 48 HD21 0.04 -0.20 0.02 -0.04 7.03 6.85 1irzA12 ASN 48 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 1irzA12 VAL 49 H 0.10 0.33 -0.20 -0.55 8.24 7.91 1irzA12 VAL 49 HA 0.23 0.13 0.57 -0.75 4.13 4.30 1irzA12 VAL 49 HB 0.11 0.04 0.01 -0.04 2.12 2.24 1irzA12 VAL 49 HG13 0.18 -0.00 -0.04 -0.04 0.97 1.06 1irzA12 VAL 49 HG23 0.12 0.06 -0.08 -0.04 0.95 1.01 1irzA12 ALA 50 H 0.08 0.22 -0.44 -0.55 8.40 7.72 1irzA12 ALA 50 HA 0.08 0.02 0.45 -0.75 4.34 4.13 1irzA12 ALA 50 HB3 0.05 -0.02 0.15 -0.04 1.41 1.56 1irzA12 SER 51 H 0.06 0.23 -0.63 -0.55 8.46 7.57 1irzA12 SER 51 HA 0.01 0.07 0.52 -0.75 4.49 4.34 1irzA12 SER 51 HB2 0.05 0.17 0.16 -0.04 3.95 4.28 1irzA12 SER 51 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 1irzA12 HIS 52 H 0.04 0.30 -0.11 -0.55 8.41 8.10 1irzA12 HIS 52 HA -0.25 0.03 0.35 -0.75 4.63 4.00 1irzA12 HIS 52 HB2 -0.58 0.04 0.13 -0.04 3.26 2.81 1irzA12 HIS 52 HB3 -0.43 0.11 0.05 -0.04 3.20 2.89 1irzA12 HIS 52 HD2 -1.80 0.01 0.00 -0.04 6.97 5.13 1irzA12 HIS 52 HE1 -0.31 0.01 -0.05 -0.04 7.75 7.35 1irzA12 LEU 53 H 0.07 0.23 -0.72 -0.55 8.37 7.39 1irzA12 LEU 53 HA 0.18 0.08 0.48 -0.75 4.35 4.33 1irzA12 LEU 53 HB2 0.13 0.01 0.06 -0.04 1.64 1.80 1irzA12 LEU 53 HB3 0.09 0.14 0.10 -0.04 1.64 1.93 1irzA12 LEU 53 HG 0.15 -0.05 -0.09 -0.04 1.64 1.62 1irzA12 LEU 53 HD13 0.16 0.02 0.02 -0.04 0.93 1.09 1irzA12 LEU 53 HD23 0.09 -0.01 0.02 -0.04 0.89 0.96 1irzA12 GLN 54 H 0.04 0.38 -0.17 -0.55 8.47 8.17 1irzA12 GLN 54 HA 0.04 0.02 0.47 -0.75 4.36 4.15 1irzA12 GLN 54 HB2 0.00 0.16 0.26 -0.04 2.15 2.53 1irzA12 GLN 54 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 1irzA12 GLN 54 HG2 0.03 -0.03 0.08 -0.04 2.40 2.44 1irzA12 GLN 54 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 1irzA12 GLN 54 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1irzA12 GLN 54 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1irzA12 LYS 55 H -0.04 0.40 -0.38 -0.55 8.42 7.85 1irzA12 LYS 55 HA -0.05 0.03 0.45 -0.75 4.32 3.99 1irzA12 LYS 55 HB2 -0.25 0.18 0.05 -0.04 1.87 1.81 1irzA12 LYS 55 HB3 -0.15 -0.04 0.05 -0.04 1.79 1.62 1irzA12 LYS 55 HG2 -0.13 -0.03 -0.01 -0.04 1.46 1.25 1irzA12 LYS 55 HG3 -0.10 -0.00 -0.02 -0.04 1.46 1.29 1irzA12 LYS 55 HD2 -0.20 -0.02 -0.25 -0.04 1.69 1.17 1irzA12 LYS 55 HD3 -0.49 0.04 0.03 -0.04 1.68 1.22 1irzA12 LYS 55 HE2 -0.36 -0.01 -0.03 -0.04 2.99 2.56 1irzA12 LYS 55 HE3 -0.20 -0.00 -0.02 -0.04 2.99 2.73 1irzA12 PHE 56 H 0.15 0.33 -0.52 -0.55 8.34 7.75 1irzA12 PHE 56 HA -0.01 0.05 0.43 -0.75 4.62 4.33 1irzA12 PHE 56 HB2 0.07 0.02 0.13 -0.04 3.15 3.33 1irzA12 PHE 56 HB3 0.04 0.16 0.16 -0.04 3.06 3.37 1irzA12 PHE 56 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 1irzA12 PHE 56 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1irzA12 PHE 56 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.25 1irzA12 ARG 57 H 0.05 0.34 -0.14 -0.55 8.46 8.16 1irzA12 ARG 57 HA -0.23 0.09 0.41 -0.75 4.34 3.85 1irzA12 ARG 57 HB2 -0.02 0.11 0.17 -0.04 1.90 2.11 1irzA12 ARG 57 HB3 -0.05 0.01 0.05 -0.04 1.80 1.76 1irzA12 ARG 57 HG2 -0.00 0.00 0.06 -0.04 1.67 1.69 1irzA12 ARG 57 HG3 0.02 -0.01 0.05 -0.04 1.67 1.68 1irzA12 ARG 57 HD2 0.05 0.07 0.17 -0.04 3.22 3.47 1irzA12 ARG 57 HD3 0.03 -0.04 0.06 -0.04 3.22 3.22 1irzA12 VAL 58 H -0.05 0.31 -0.28 -0.55 8.24 7.67 1irzA12 VAL 58 HA -0.06 0.00 0.45 -0.75 4.13 3.76 1irzA12 VAL 58 HB -0.05 0.12 0.14 -0.04 2.12 2.29 1irzA12 VAL 58 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.83 1irzA12 VAL 58 HG23 -0.04 0.02 0.05 -0.04 0.95 0.95 1irzA12 ALA 59 H -0.10 0.35 -0.45 -0.55 8.40 7.65 1irzA12 ALA 59 HA -0.06 0.04 0.61 -0.75 4.34 4.17 1irzA12 ALA 59 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1irzA12 LEU 60 H -0.26 0.25 -0.57 -0.55 8.37 7.25 1irzA12 LEU 60 HA -0.32 0.03 0.44 -0.75 4.35 3.75 1irzA12 LEU 60 HB2 -0.30 0.18 0.24 -0.04 1.64 1.72 1irzA12 LEU 60 HB3 -0.22 -0.07 0.07 -0.04 1.64 1.38 1irzA12 LEU 60 HG -1.48 0.15 -0.12 -0.04 1.64 0.16 1irzA12 LEU 60 HD13 -0.30 -0.03 -0.08 -0.04 0.93 0.49 1irzA12 LEU 60 HD23 -0.37 -0.01 -0.00 -0.04 0.89 0.47 1irzA12 LYS 61 H -0.11 0.13 -0.93 -0.55 8.42 6.96 1irzA12 LYS 61 HA -0.05 -0.01 0.24 -0.75 4.32 3.75 1irzA12 LYS 61 HB2 -0.04 -0.04 -0.14 -0.04 1.87 1.61 1irzA12 LYS 61 HB3 -0.06 0.29 0.25 -0.04 1.79 2.23 1irzA12 LYS 61 HG2 -0.03 0.02 0.13 -0.04 1.46 1.54 1irzA12 LYS 61 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.36 1irzA12 LYS 61 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1irzA12 LYS 61 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.59 1irzA12 LYS 61 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 1irzA12 LYS 61 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1irzA12 LYS 62 H -0.07 0.17 0.00 -0.55 8.42 7.97 1irzA12 LYS 62 HA -0.05 -0.01 0.29 -0.75 4.32 3.80 1irzA12 LYS 62 HB2 -0.03 -0.06 -0.16 -0.04 1.87 1.58 1irzA12 LYS 62 HB3 -0.03 0.03 0.20 -0.04 1.79 1.94 1irzA12 LYS 62 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 1irzA12 LYS 62 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1irzA12 LYS 62 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1irzA12 LYS 62 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.60 1irzA12 LYS 62 HE2 -0.02 0.03 0.02 -0.04 2.99 2.97 1irzA12 LYS 62 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1irzA12 VAL 63 H -0.07 0.12 -0.16 -0.55 8.24 7.59 1irzA12 VAL 63 HA -0.03 0.16 0.90 -0.75 4.13 4.39 1irzA12 VAL 63 HB -0.08 -0.03 -0.07 -0.04 2.12 1.91 1irzA12 VAL 63 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 1irzA12 VAL 63 HG23 -0.05 0.14 -0.12 -0.04 0.95 0.88 1irzA12 SER 64 H -0.02 0.13 0.04 -0.55 8.46 8.07 1irzA12 SER 64 HA -0.02 0.21 0.60 -0.75 4.49 4.53 1irzA12 SER 64 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 1irzA12 SER 64 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98