============================================================================= 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 2.625 5.712 3.005 -99.200 -91.000 TRP6 10 1.020 2.231 3.697 1.767 -99.200 -91.000 HIS 12 0.900 7.390 7.559 -7.579 -99.200 -91.000 HIS 15 0.900 2.427 3.498 -5.451 -99.200 -91.000 PHE 18 1.000 -0.402 -1.076 -1.237 -99.200 -91.000 HIS 24 0.900 2.240 -12.998 -6.282 -99.200 -91.000 HIS 52 0.900 -4.124 4.436 -2.030 -99.200 -91.000 PHE 56 1.000 -9.585 2.356 -6.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irzA11 THR 1 HA 0.01 -0.09 0.19 -0.75 4.39 3.74 1irzA11 THR 1 HB 0.01 0.06 -0.15 -0.04 4.32 4.21 1irzA11 THR 1 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1irzA11 ALA 2 H 0.00 0.05 0.05 -0.55 8.40 7.96 1irzA11 ALA 2 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1irzA11 ALA 2 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 1irzA11 GLN 3 H 0.00 0.09 0.15 -0.55 8.47 8.17 1irzA11 GLN 3 HA 0.01 0.08 0.54 -0.75 4.36 4.24 1irzA11 GLN 3 HB2 0.00 -0.00 0.22 -0.04 2.15 2.33 1irzA11 GLN 3 HB3 0.00 -0.03 0.22 -0.04 2.02 2.17 1irzA11 GLN 3 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1irzA11 GLN 3 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1irzA11 GLN 3 HE21 0.01 -0.07 -0.00 -0.04 6.97 6.87 1irzA11 GLN 3 HE22 0.01 0.04 -0.02 -0.04 7.69 7.69 1irzA11 LYS 4 H 0.01 0.37 0.03 -0.55 8.42 8.28 1irzA11 LYS 4 HA 0.00 0.10 0.53 -0.75 4.32 4.20 1irzA11 LYS 4 HB2 0.00 -0.00 -0.10 -0.04 1.87 1.73 1irzA11 LYS 4 HB3 0.00 -0.02 0.11 -0.04 1.79 1.83 1irzA11 LYS 4 HG2 0.00 0.12 0.12 -0.04 1.46 1.66 1irzA11 LYS 4 HG3 0.00 -0.09 -0.52 -0.04 1.46 0.81 1irzA11 LYS 4 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1irzA11 LYS 4 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1irzA11 LYS 4 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 1irzA11 LYS 4 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1irzA11 LYS 5 H 0.00 0.14 -0.03 -0.55 8.42 7.98 1irzA11 LYS 5 HA 0.01 0.25 0.93 -0.75 4.32 4.75 1irzA11 LYS 5 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 1irzA11 LYS 5 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1irzA11 LYS 5 HG2 0.01 -0.04 -0.29 -0.04 1.46 1.10 1irzA11 LYS 5 HG3 0.01 0.19 -0.13 -0.04 1.46 1.49 1irzA11 LYS 5 HD2 0.03 -0.09 -0.01 -0.04 1.69 1.58 1irzA11 LYS 5 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 1irzA11 LYS 5 HE2 0.04 -0.08 0.04 -0.04 2.99 2.95 1irzA11 LYS 5 HE3 0.02 0.13 0.02 -0.04 2.99 3.12 1irzA11 PRO 6 HA -0.00 0.01 0.47 -0.51 4.44 4.41 1irzA11 PRO 6 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1irzA11 PRO 6 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1irzA11 PRO 6 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 1irzA11 PRO 6 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1irzA11 PRO 6 HD2 0.00 0.06 0.28 -0.04 3.68 3.98 1irzA11 PRO 6 HD3 0.00 0.41 0.11 -0.04 3.65 4.13 1irzA11 ARG 7 H -0.01 0.09 0.13 -0.55 8.46 8.11 1irzA11 ARG 7 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 1irzA11 ARG 7 HB2 -0.00 0.29 0.13 -0.04 1.90 2.28 1irzA11 ARG 7 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 1irzA11 ARG 7 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1irzA11 ARG 7 HG3 -0.01 -0.10 -0.21 -0.04 1.67 1.31 1irzA11 ARG 7 HD2 -0.00 0.04 -0.17 -0.04 3.22 3.05 1irzA11 ARG 7 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 1irzA11 VAL 8 H -0.04 0.18 0.01 -0.55 8.24 7.84 1irzA11 VAL 8 HA -0.02 0.11 0.78 -0.75 4.13 4.25 1irzA11 VAL 8 HB -0.05 0.03 0.03 -0.04 2.12 2.09 1irzA11 VAL 8 HG13 -0.08 -0.03 -0.08 -0.04 0.97 0.74 1irzA11 VAL 8 HG23 -0.00 0.05 -0.10 -0.04 0.95 0.85 1irzA11 LEU 9 H -0.03 0.13 0.02 -0.55 8.37 7.95 1irzA11 LEU 9 HA -0.27 0.25 0.87 -0.75 4.35 4.44 1irzA11 LEU 9 HB2 -0.04 -0.01 -0.03 -0.04 1.64 1.53 1irzA11 LEU 9 HB3 0.04 0.02 0.00 -0.04 1.64 1.66 1irzA11 LEU 9 HG -0.20 -0.00 0.06 -0.04 1.64 1.46 1irzA11 LEU 9 HD13 -0.07 0.01 0.01 -0.04 0.93 0.83 1irzA11 LEU 9 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 1irzA11 TRP 10 H 0.07 -0.03 -0.03 -0.55 7.97 7.43 1irzA11 TRP 10 HA 0.01 0.10 0.40 -0.75 4.62 4.37 1irzA11 TRP 10 HB2 -0.02 -0.05 -0.13 -0.04 3.23 2.98 1irzA11 TRP 10 HB3 -0.03 0.01 0.13 -0.04 3.23 3.30 1irzA11 TRP 10 HD1 -0.03 -0.08 -0.12 -0.04 7.22 6.94 1irzA11 TRP 10 HE1 -0.05 -0.08 -0.00 -0.04 10.20 10.03 1irzA11 TRP 10 HE3 0.03 -0.06 -0.11 -0.04 7.59 7.41 1irzA11 TRP 10 HZ2 -0.15 -0.08 -0.18 -0.04 7.44 6.98 1irzA11 TRP 10 HZ3 0.13 0.03 -0.13 -0.04 7.13 7.12 1irzA11 TRP 10 HH2 -0.51 -0.03 -0.03 -0.04 7.19 6.58 1irzA11 THR 11 H 0.14 0.06 0.07 -0.55 8.28 8.00 1irzA11 THR 11 HA 0.17 0.35 0.93 -0.75 4.39 5.09 1irzA11 THR 11 HB 0.11 -0.02 0.18 -0.04 4.32 4.55 1irzA11 THR 11 HG23 0.07 0.03 -0.02 -0.04 1.22 1.25 1irzA11 HIS 12 H 0.25 0.26 0.16 -0.55 8.41 8.53 1irzA11 HIS 12 HA 0.15 0.10 0.33 -0.75 4.63 4.46 1irzA11 HIS 12 HB2 0.06 -0.00 0.16 -0.04 3.26 3.44 1irzA11 HIS 12 HB3 0.07 0.07 -0.04 -0.04 3.20 3.26 1irzA11 HIS 12 HD2 0.05 0.03 0.00 -0.04 6.97 7.01 1irzA11 HIS 12 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1irzA11 GLU 13 H 0.16 0.02 -0.48 -0.55 8.60 7.75 1irzA11 GLU 13 HA 0.09 0.15 0.45 -0.75 4.29 4.22 1irzA11 GLU 13 HB2 0.07 0.04 0.06 -0.04 2.09 2.22 1irzA11 GLU 13 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1irzA11 GLU 13 HG2 0.03 0.05 -0.03 -0.04 2.34 2.34 1irzA11 GLU 13 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 1irzA11 LEU 14 H 0.11 0.02 -0.09 -0.55 8.37 7.87 1irzA11 LEU 14 HA 0.03 0.10 0.39 -0.75 4.35 4.12 1irzA11 LEU 14 HB2 0.08 -0.27 0.07 -0.04 1.64 1.48 1irzA11 LEU 14 HB3 -0.12 0.08 -0.07 -0.04 1.64 1.50 1irzA11 LEU 14 HG -0.08 -0.05 -0.07 -0.04 1.64 1.40 1irzA11 LEU 14 HD13 -0.43 0.05 -0.46 -0.04 0.93 0.05 1irzA11 LEU 14 HD23 -0.19 0.02 0.01 -0.04 0.89 0.68 1irzA11 HIS 15 H 0.27 0.34 -0.67 -0.55 8.41 7.80 1irzA11 HIS 15 HA 0.34 0.07 0.48 -0.75 4.63 4.76 1irzA11 HIS 15 HB2 0.12 0.01 -0.09 -0.04 3.26 3.26 1irzA11 HIS 15 HB3 -0.06 0.13 -0.00 -0.04 3.20 3.22 1irzA11 HIS 15 HD2 -0.17 0.01 -0.05 -0.04 6.97 6.72 1irzA11 HIS 15 HE1 0.11 0.01 -0.04 -0.04 7.75 7.78 1irzA11 ASN 16 H 0.11 0.42 -0.23 -0.55 8.53 8.28 1irzA11 ASN 16 HA -0.07 0.08 0.57 -0.75 4.76 4.58 1irzA11 ASN 16 HB2 0.04 0.15 0.23 -0.04 2.88 3.27 1irzA11 ASN 16 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1irzA11 ASN 16 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1irzA11 ASN 16 HD22 0.02 0.00 0.02 -0.04 7.74 7.73 1irzA11 LYS 17 H 0.08 0.29 -0.16 -0.55 8.42 8.08 1irzA11 LYS 17 HA 0.03 0.13 0.56 -0.75 4.32 4.29 1irzA11 LYS 17 HB2 0.07 0.02 0.07 -0.04 1.87 2.00 1irzA11 LYS 17 HB3 0.05 0.09 0.03 -0.04 1.79 1.92 1irzA11 LYS 17 HG2 0.03 0.01 -0.03 -0.04 1.46 1.42 1irzA11 LYS 17 HG3 0.04 0.10 0.06 -0.04 1.46 1.62 1irzA11 LYS 17 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1irzA11 LYS 17 HD3 0.01 0.09 0.01 -0.04 1.68 1.75 1irzA11 LYS 17 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1irzA11 LYS 17 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1irzA11 PHE 18 H 0.24 0.33 -0.20 -0.55 8.34 8.16 1irzA11 PHE 18 HA 0.07 0.09 0.46 -0.75 4.62 4.48 1irzA11 PHE 18 HB2 0.24 0.03 0.08 -0.04 3.15 3.46 1irzA11 PHE 18 HB3 0.25 0.07 0.09 -0.04 3.06 3.43 1irzA11 PHE 18 HD2 0.23 0.02 -0.01 -0.04 7.28 7.47 1irzA11 PHE 18 HE2 0.14 -0.01 -0.06 -0.04 7.38 7.42 1irzA11 PHE 18 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1irzA11 LEU 19 H -0.07 0.24 -0.53 -0.55 8.37 7.45 1irzA11 LEU 19 HA -0.42 0.07 0.58 -0.75 4.35 3.83 1irzA11 LEU 19 HB2 -0.27 0.19 0.23 -0.04 1.64 1.74 1irzA11 LEU 19 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.31 1irzA11 LEU 19 HG -0.84 0.01 0.03 -0.04 1.64 0.80 1irzA11 LEU 19 HD13 -0.53 -0.01 -0.02 -0.04 0.93 0.33 1irzA11 LEU 19 HD23 -0.29 -0.02 0.02 -0.04 0.89 0.55 1irzA11 ALA 20 H -0.07 0.37 -0.23 -0.55 8.40 7.92 1irzA11 ALA 20 HA -0.06 0.05 0.50 -0.75 4.34 4.08 1irzA11 ALA 20 HB3 -0.03 0.09 0.10 -0.04 1.41 1.53 1irzA11 ALA 21 H -0.02 0.28 -0.43 -0.55 8.40 7.69 1irzA11 ALA 21 HA 0.08 0.10 0.46 -0.75 4.34 4.23 1irzA11 ALA 21 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 1irzA11 VAL 22 H -0.18 0.32 -0.32 -0.55 8.24 7.51 1irzA11 VAL 22 HA -0.07 0.06 0.30 -0.75 4.13 3.66 1irzA11 VAL 22 HB -0.31 0.04 0.10 -0.04 2.12 1.91 1irzA11 VAL 22 HG13 -0.16 -0.03 -0.12 -0.04 0.97 0.62 1irzA11 VAL 22 HG23 -0.73 -0.02 0.06 -0.04 0.95 0.21 1irzA11 ASP 23 H -0.11 0.52 -0.20 -0.55 8.40 8.06 1irzA11 ASP 23 HA -0.05 -0.09 0.41 -0.75 4.63 4.15 1irzA11 ASP 23 HB2 -0.09 0.18 0.18 -0.04 2.71 2.94 1irzA11 ASP 23 HB3 -0.03 0.07 0.06 -0.04 2.70 2.76 1irzA11 HIS 24 H 0.07 0.41 -0.46 -0.55 8.41 7.88 1irzA11 HIS 24 HA -0.02 -0.01 0.35 -0.75 4.63 4.19 1irzA11 HIS 24 HB2 -0.02 0.12 0.16 -0.04 3.26 3.48 1irzA11 HIS 24 HB3 -0.02 0.10 0.07 -0.04 3.20 3.31 1irzA11 HIS 24 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1irzA11 HIS 24 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 1irzA11 LEU 25 H 0.01 0.27 -0.75 -0.55 8.37 7.35 1irzA11 LEU 25 HA -0.09 0.14 0.81 -0.75 4.35 4.45 1irzA11 LEU 25 HB2 -0.03 -0.00 -0.05 -0.04 1.64 1.51 1irzA11 LEU 25 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.55 1irzA11 LEU 25 HG -0.10 0.04 -0.19 -0.04 1.64 1.35 1irzA11 LEU 25 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1irzA11 LEU 25 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.57 1irzA11 GLY 26 H -0.01 0.28 -0.18 -0.55 8.43 7.98 1irzA11 GLY 26 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.90 1irzA11 GLY 26 HA3 -0.01 0.07 0.56 -0.51 4.01 4.13 1irzA11 VAL 27 H -0.03 0.16 0.08 -0.55 8.24 7.89 1irzA11 VAL 27 HA -0.03 0.08 0.29 -0.75 4.13 3.71 1irzA11 VAL 27 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 1irzA11 VAL 27 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1irzA11 VAL 27 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 1irzA11 GLU 28 H 0.00 -0.06 -0.71 -0.55 8.60 7.28 1irzA11 GLU 28 HA 0.02 0.09 0.48 -0.75 4.29 4.13 1irzA11 GLU 28 HB2 0.01 -0.04 0.04 -0.04 2.09 2.07 1irzA11 GLU 28 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1irzA11 GLU 28 HG2 0.01 0.00 -0.11 -0.04 2.34 2.20 1irzA11 GLU 28 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 1irzA11 ARG 29 H 0.00 0.28 -0.02 -0.55 8.46 8.16 1irzA11 ARG 29 HA 0.00 0.15 0.84 -0.75 4.34 4.58 1irzA11 ARG 29 HB2 -0.01 0.17 0.12 -0.04 1.90 2.15 1irzA11 ARG 29 HB3 -0.00 -0.07 0.18 -0.04 1.80 1.86 1irzA11 ARG 29 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.57 1irzA11 ARG 29 HG3 0.00 -0.10 -0.46 -0.04 1.67 1.06 1irzA11 ARG 29 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.09 1irzA11 ARG 29 HD3 -0.00 0.09 0.03 -0.04 3.22 3.29 1irzA11 ALA 30 H 0.00 0.21 -0.31 -0.55 8.40 7.76 1irzA11 ALA 30 HA -0.00 0.04 0.68 -0.75 4.34 4.31 1irzA11 ALA 30 HB3 -0.01 -0.01 -0.25 -0.04 1.41 1.10 1irzA11 VAL 31 H 0.02 0.11 0.17 -0.55 8.24 7.99 1irzA11 VAL 31 HA 0.04 0.31 0.86 -0.75 4.13 4.59 1irzA11 VAL 31 HB 0.03 -0.19 0.11 -0.04 2.12 2.03 1irzA11 VAL 31 HG13 0.02 0.05 -0.12 -0.04 0.97 0.88 1irzA11 VAL 31 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1irzA11 PRO 32 HA 0.14 0.15 0.40 -0.51 4.44 4.62 1irzA11 PRO 32 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 1irzA11 PRO 32 HB3 0.10 0.11 -0.01 -0.04 2.02 2.18 1irzA11 PRO 32 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1irzA11 PRO 32 HG3 0.06 0.12 0.09 -0.04 2.03 2.26 1irzA11 PRO 32 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 1irzA11 PRO 32 HD3 0.06 0.31 0.23 -0.04 3.65 4.20 1irzA11 LYS 33 H 0.04 0.17 -0.09 -0.55 8.42 7.99 1irzA11 LYS 33 HA 0.03 0.10 0.46 -0.75 4.32 4.15 1irzA11 LYS 33 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1irzA11 LYS 33 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1irzA11 LYS 33 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 1irzA11 LYS 33 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1irzA11 LYS 33 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1irzA11 LYS 33 HD3 0.01 0.03 -0.70 -0.04 1.68 0.97 1irzA11 LYS 33 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 1irzA11 LYS 33 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1irzA11 LYS 34 H 0.03 0.09 -0.14 -0.55 8.42 7.84 1irzA11 LYS 34 HA 0.02 0.11 0.42 -0.75 4.32 4.11 1irzA11 LYS 34 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1irzA11 LYS 34 HB3 0.00 0.09 -0.03 -0.04 1.79 1.80 1irzA11 LYS 34 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 1irzA11 LYS 34 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 1irzA11 LYS 34 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1irzA11 LYS 34 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1irzA11 LYS 34 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 1irzA11 LYS 34 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1irzA11 ILE 35 H 0.06 0.30 -0.33 -0.55 8.25 7.72 1irzA11 ILE 35 HA 0.07 0.08 0.38 -0.75 4.18 3.95 1irzA11 ILE 35 HB 0.17 0.02 0.08 -0.04 1.89 2.12 1irzA11 ILE 35 HG12 0.06 0.01 -0.12 -0.04 1.49 1.40 1irzA11 ILE 35 HG13 0.08 0.25 -0.01 -0.04 1.21 1.49 1irzA11 ILE 35 HG23 0.34 -0.01 -0.14 -0.04 0.93 1.08 1irzA11 ILE 35 HD13 0.11 -0.03 -0.30 -0.04 0.88 0.61 1irzA11 LEU 36 H 0.06 0.29 -0.66 -0.55 8.37 7.51 1irzA11 LEU 36 HA 0.03 -0.05 0.33 -0.75 4.35 3.91 1irzA11 LEU 36 HB2 0.03 0.01 0.18 -0.04 1.64 1.82 1irzA11 LEU 36 HB3 0.02 0.31 0.18 -0.04 1.64 2.12 1irzA11 LEU 36 HG 0.01 0.04 -0.23 -0.04 1.64 1.42 1irzA11 LEU 36 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 1irzA11 LEU 36 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 1irzA11 ASP 37 H 0.03 0.36 -0.48 -0.55 8.40 7.76 1irzA11 ASP 37 HA 0.01 0.02 0.46 -0.75 4.63 4.36 1irzA11 ASP 37 HB2 0.02 0.21 0.14 -0.04 2.71 3.03 1irzA11 ASP 37 HB3 0.01 -0.01 0.00 -0.04 2.70 2.66 1irzA11 LEU 38 H 0.04 0.18 -0.23 -0.55 8.37 7.82 1irzA11 LEU 38 HA 0.04 0.01 0.32 -0.75 4.35 3.97 1irzA11 LEU 38 HB2 0.09 0.13 0.22 -0.04 1.64 2.04 1irzA11 LEU 38 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1irzA11 LEU 38 HG 0.03 -0.00 0.01 -0.04 1.64 1.64 1irzA11 LEU 38 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1irzA11 LEU 38 HD23 0.08 -0.00 0.02 -0.04 0.89 0.94 1irzA11 MET 39 H 0.05 0.37 -0.39 -0.55 8.47 7.95 1irzA11 MET 39 HA 0.02 0.04 0.47 -0.75 4.52 4.30 1irzA11 MET 39 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1irzA11 MET 39 HB3 -0.05 -0.13 0.01 -0.04 2.03 1.82 1irzA11 MET 39 HG2 0.10 0.07 -0.08 -0.04 2.63 2.68 1irzA11 MET 39 HG3 -0.04 -0.07 -0.03 -0.04 2.56 2.38 1irzA11 MET 39 HE3 -0.15 0.00 -0.00 -0.04 2.10 1.91 1irzA11 ASN 40 H -0.00 0.45 0.03 -0.55 8.53 8.46 1irzA11 ASN 40 HA -0.01 -0.03 0.32 -0.75 4.76 4.29 1irzA11 ASN 40 HB2 0.00 0.21 -0.08 -0.04 2.88 2.97 1irzA11 ASN 40 HB3 -0.00 0.15 -0.11 -0.04 2.79 2.79 1irzA11 ASN 40 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 1irzA11 ASN 40 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 1irzA11 VAL 41 H -0.04 -0.09 -0.64 -0.55 8.24 6.91 1irzA11 VAL 41 HA -0.05 0.12 0.55 -0.75 4.13 3.99 1irzA11 VAL 41 HB -0.11 -0.10 -0.01 -0.04 2.12 1.85 1irzA11 VAL 41 HG13 -0.12 0.00 -0.02 -0.04 0.97 0.79 1irzA11 VAL 41 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.81 1irzA11 ASP 42 H -0.05 0.13 0.19 -0.55 8.40 8.12 1irzA11 ASP 42 HA -0.04 0.14 0.71 -0.75 4.63 4.70 1irzA11 ASP 42 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.71 1irzA11 ASP 42 HB3 -0.03 0.07 0.10 -0.04 2.70 2.80 1irzA11 LYS 43 H -0.03 0.20 0.16 -0.55 8.42 8.18 1irzA11 LYS 43 HA -0.03 -0.00 0.33 -0.75 4.32 3.86 1irzA11 LYS 43 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1irzA11 LYS 43 HB3 -0.05 -0.00 -0.47 -0.04 1.79 1.23 1irzA11 LYS 43 HG2 -0.10 0.19 -0.01 -0.04 1.46 1.50 1irzA11 LYS 43 HG3 -0.07 -0.11 -0.07 -0.04 1.46 1.17 1irzA11 LYS 43 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 1irzA11 LYS 43 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.53 1irzA11 LYS 43 HE2 -0.06 0.12 0.00 -0.04 2.99 3.01 1irzA11 LYS 43 HE3 -0.08 0.02 0.06 -0.04 2.99 2.94 1irzA11 LEU 44 H -0.07 0.13 -0.77 -0.55 8.37 7.12 1irzA11 LEU 44 HA -0.09 0.09 0.69 -0.75 4.35 4.28 1irzA11 LEU 44 HB2 -0.10 0.11 -0.10 -0.04 1.64 1.51 1irzA11 LEU 44 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 1irzA11 LEU 44 HG -0.20 0.08 -0.17 -0.04 1.64 1.30 1irzA11 LEU 44 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 1irzA11 LEU 44 HD23 -0.35 -0.01 0.04 -0.04 0.89 0.53 1irzA11 THR 45 H -0.02 0.12 0.21 -0.55 8.28 8.04 1irzA11 THR 45 HA -0.01 0.30 0.92 -0.75 4.39 4.86 1irzA11 THR 45 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 1irzA11 THR 45 HG23 -0.00 0.08 -0.18 -0.04 1.22 1.08 1irzA11 ARG 46 H 0.01 0.26 0.18 -0.55 8.46 8.35 1irzA11 ARG 46 HA 0.02 0.15 0.51 -0.75 4.34 4.27 1irzA11 ARG 46 HB2 0.01 0.10 0.12 -0.04 1.90 2.08 1irzA11 ARG 46 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 1irzA11 ARG 46 HG2 0.03 -0.02 -0.15 -0.04 1.67 1.48 1irzA11 ARG 46 HG3 0.03 0.04 0.00 -0.04 1.67 1.70 1irzA11 ARG 46 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1irzA11 ARG 46 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1irzA11 GLU 47 H 0.03 0.08 -0.21 -0.55 8.60 7.94 1irzA11 GLU 47 HA 0.03 0.15 0.49 -0.75 4.29 4.21 1irzA11 GLU 47 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1irzA11 GLU 47 HB3 0.04 0.06 -0.08 -0.04 1.99 1.97 1irzA11 GLU 47 HG2 0.03 0.05 -0.00 -0.04 2.34 2.37 1irzA11 GLU 47 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1irzA11 ASN 48 H 0.06 0.12 -0.35 -0.55 8.53 7.81 1irzA11 ASN 48 HA 0.12 0.13 0.48 -0.75 4.76 4.74 1irzA11 ASN 48 HB2 0.10 0.08 0.21 -0.04 2.88 3.23 1irzA11 ASN 48 HB3 0.35 0.09 0.03 -0.04 2.79 3.22 1irzA11 ASN 48 HD21 0.16 0.02 0.05 -0.04 7.03 7.23 1irzA11 ASN 48 HD22 0.10 0.04 0.01 -0.04 7.74 7.85 1irzA11 VAL 49 H 0.08 0.25 -0.11 -0.55 8.24 7.91 1irzA11 VAL 49 HA 0.04 0.13 0.59 -0.75 4.13 4.14 1irzA11 VAL 49 HB -0.01 0.05 0.09 -0.04 2.12 2.20 1irzA11 VAL 49 HG13 -0.29 -0.01 -0.02 -0.04 0.97 0.62 1irzA11 VAL 49 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 1irzA11 ALA 50 H 0.05 0.26 -0.32 -0.55 8.40 7.84 1irzA11 ALA 50 HA 0.06 0.05 0.51 -0.75 4.34 4.20 1irzA11 ALA 50 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 1irzA11 SER 51 H 0.06 0.22 -0.61 -0.55 8.46 7.58 1irzA11 SER 51 HA 0.04 0.07 0.50 -0.75 4.49 4.34 1irzA11 SER 51 HB2 0.04 0.15 0.19 -0.04 3.95 4.29 1irzA11 SER 51 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.87 1irzA11 HIS 52 H 0.08 0.30 -0.12 -0.55 8.41 8.12 1irzA11 HIS 52 HA -0.05 0.06 0.38 -0.75 4.63 4.26 1irzA11 HIS 52 HB2 -0.26 0.03 0.12 -0.04 3.26 3.12 1irzA11 HIS 52 HB3 -0.06 0.07 0.09 -0.04 3.20 3.26 1irzA11 HIS 52 HD2 0.18 0.00 -0.05 -0.04 6.97 7.06 1irzA11 HIS 52 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.64 1irzA11 LEU 53 H 0.07 0.29 -0.42 -0.55 8.37 7.76 1irzA11 LEU 53 HA -0.06 0.06 0.42 -0.75 4.35 4.01 1irzA11 LEU 53 HB2 0.10 0.04 0.10 -0.04 1.64 1.85 1irzA11 LEU 53 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 1irzA11 LEU 53 HG 0.07 -0.04 -0.09 -0.04 1.64 1.54 1irzA11 LEU 53 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1irzA11 LEU 53 HD23 0.06 -0.00 0.01 -0.04 0.89 0.91 1irzA11 GLN 54 H 0.05 0.42 -0.23 -0.55 8.47 8.16 1irzA11 GLN 54 HA 0.03 0.02 0.47 -0.75 4.36 4.13 1irzA11 GLN 54 HB2 0.04 0.14 0.23 -0.04 2.15 2.51 1irzA11 GLN 54 HB3 0.03 -0.04 0.03 -0.04 2.02 1.99 1irzA11 GLN 54 HG2 0.02 -0.03 0.08 -0.04 2.40 2.42 1irzA11 GLN 54 HG3 0.03 0.06 0.09 -0.04 2.39 2.53 1irzA11 GLN 54 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1irzA11 GLN 54 HE22 0.02 -0.02 0.00 -0.04 7.69 7.64 1irzA11 LYS 55 H 0.08 0.39 -0.46 -0.55 8.42 7.88 1irzA11 LYS 55 HA 0.06 0.03 0.46 -0.75 4.32 4.11 1irzA11 LYS 55 HB2 0.19 0.12 0.18 -0.04 1.87 2.33 1irzA11 LYS 55 HB3 0.14 -0.04 -0.01 -0.04 1.79 1.84 1irzA11 LYS 55 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1irzA11 LYS 55 HG3 0.06 0.02 -0.07 -0.04 1.46 1.43 1irzA11 LYS 55 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1irzA11 LYS 55 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1irzA11 LYS 55 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1irzA11 LYS 55 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1irzA11 PHE 56 H 0.15 0.40 -0.31 -0.55 8.34 8.03 1irzA11 PHE 56 HA -0.00 0.04 0.44 -0.75 4.62 4.34 1irzA11 PHE 56 HB2 -0.15 0.03 0.13 -0.04 3.15 3.12 1irzA11 PHE 56 HB3 -0.07 0.12 0.16 -0.04 3.06 3.23 1irzA11 PHE 56 HD2 -0.03 0.01 0.00 -0.04 7.28 7.23 1irzA11 PHE 56 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1irzA11 PHE 56 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.21 1irzA11 ARG 57 H 0.03 0.38 -0.10 -0.55 8.46 8.22 1irzA11 ARG 57 HA -0.27 0.05 0.35 -0.75 4.34 3.71 1irzA11 ARG 57 HB2 -0.02 0.11 0.15 -0.04 1.90 2.10 1irzA11 ARG 57 HB3 -0.06 -0.01 -0.00 -0.04 1.80 1.68 1irzA11 ARG 57 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 1irzA11 ARG 57 HG3 -0.10 -0.00 0.05 -0.04 1.67 1.58 1irzA11 ARG 57 HD2 0.04 -0.03 0.12 -0.04 3.22 3.31 1irzA11 ARG 57 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1irzA11 VAL 58 H -0.02 0.33 -0.53 -0.55 8.24 7.47 1irzA11 VAL 58 HA -0.04 -0.01 0.44 -0.75 4.13 3.76 1irzA11 VAL 58 HB 0.02 0.23 0.17 -0.04 2.12 2.50 1irzA11 VAL 58 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 1irzA11 VAL 58 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 1irzA11 ALA 59 H -0.02 0.42 -0.23 -0.55 8.40 8.03 1irzA11 ALA 59 HA -0.00 0.05 0.34 -0.75 4.34 3.97 1irzA11 ALA 59 HB3 0.11 0.00 0.09 -0.04 1.41 1.57 1irzA11 LEU 60 H -0.22 0.28 -0.72 -0.55 8.37 7.17 1irzA11 LEU 60 HA -0.20 0.05 0.62 -0.75 4.35 4.08 1irzA11 LEU 60 HB2 -0.36 0.04 0.16 -0.04 1.64 1.43 1irzA11 LEU 60 HB3 -0.23 -0.06 0.02 -0.04 1.64 1.33 1irzA11 LEU 60 HG -1.08 0.01 -0.16 -0.04 1.64 0.37 1irzA11 LEU 60 HD13 -0.77 -0.03 -0.09 -0.04 0.93 -0.00 1irzA11 LEU 60 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 1irzA11 LYS 61 H -0.10 0.30 -0.20 -0.55 8.42 7.87 1irzA11 LYS 61 HA -0.06 0.08 0.70 -0.75 4.32 4.29 1irzA11 LYS 61 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 1irzA11 LYS 61 HB3 -0.04 -0.07 0.21 -0.04 1.79 1.86 1irzA11 LYS 61 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1irzA11 LYS 61 HG3 -0.03 0.00 0.06 -0.04 1.46 1.45 1irzA11 LYS 61 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1irzA11 LYS 61 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1irzA11 LYS 61 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1irzA11 LYS 61 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1irzA11 LYS 62 H -0.03 0.36 0.10 -0.55 8.42 8.29 1irzA11 LYS 62 HA -0.02 0.11 0.71 -0.75 4.32 4.37 1irzA11 LYS 62 HB2 -0.01 0.02 0.21 -0.04 1.87 2.05 1irzA11 LYS 62 HB3 -0.01 0.00 0.17 -0.04 1.79 1.92 1irzA11 LYS 62 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1irzA11 LYS 62 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 1irzA11 LYS 62 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1irzA11 LYS 62 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1irzA11 LYS 62 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 1irzA11 LYS 62 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 1irzA11 VAL 63 H -0.03 0.32 -0.52 -0.55 8.24 7.46 1irzA11 VAL 63 HA -0.01 0.14 0.29 -0.75 4.13 3.80 1irzA11 VAL 63 HB -0.00 -0.11 0.12 -0.04 2.12 2.09 1irzA11 VAL 63 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1irzA11 VAL 63 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.72 1irzA11 SER 64 H 0.01 0.13 0.06 -0.55 8.46 8.11 1irzA11 SER 64 HA 0.00 0.24 0.54 -0.75 4.49 4.51 1irzA11 SER 64 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1irzA11 SER 64 HB3 0.01 0.01 0.06 -0.04 3.93 3.97