============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 9 0.900 3.848 -4.006 6.040 -99.200 -91.000 HIS 15 0.900 1.865 -9.367 -2.200 -99.200 -91.000 PHE 20 1.000 5.561 6.627 -4.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA11 SER 1 HA -0.00 -0.04 0.16 -0.75 4.49 3.86 1ixtA11 SER 1 HB2 -0.01 0.00 -0.09 -0.04 3.95 3.82 1ixtA11 SER 1 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1ixtA11 CYS 2 H -0.02 0.18 0.06 -0.55 8.50 8.18 1ixtA11 CYS 2 HA -0.02 0.17 0.91 -0.75 4.58 4.88 1ixtA11 CYS 2 HB2 -0.02 -0.10 0.16 -0.04 2.97 2.96 1ixtA11 CYS 2 HB3 -0.05 -0.00 -0.01 -0.04 2.97 2.86 1ixtA11 ASN 3 H -0.03 0.22 0.05 -0.55 8.53 8.23 1ixtA11 ASN 3 HA -0.07 0.33 1.04 -0.75 4.76 5.30 1ixtA11 ASN 3 HB2 -0.03 -0.02 0.10 -0.04 2.88 2.89 1ixtA11 ASN 3 HB3 -0.04 0.05 0.07 -0.04 2.79 2.82 1ixtA11 ASN 3 HD21 -0.05 0.04 0.06 -0.04 7.03 7.03 1ixtA11 ASN 3 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.61 1ixtA11 ASN 4 H -0.08 0.40 0.32 -0.55 8.53 8.63 1ixtA11 ASN 4 HA -0.04 0.14 0.44 -0.75 4.76 4.55 1ixtA11 ASN 4 HB2 -0.04 0.01 -0.34 -0.04 2.88 2.48 1ixtA11 ASN 4 HB3 -0.05 -0.06 -0.09 -0.04 2.79 2.55 1ixtA11 ASN 4 HD21 -0.04 0.12 -0.05 -0.04 7.03 7.02 1ixtA11 ASN 4 HD22 -0.03 0.09 -0.09 -0.04 7.74 7.67 1ixtA11 SER 5 H -0.04 0.26 -0.03 -0.55 8.46 8.10 1ixtA11 SER 5 HA -0.05 -0.08 0.62 -0.75 4.49 4.22 1ixtA11 SER 5 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.94 1ixtA11 SER 5 HB3 -0.03 0.06 0.04 -0.04 3.93 3.96 1ixtA11 CYS 6 H -0.06 0.23 -0.14 -0.55 8.50 7.99 1ixtA11 CYS 6 HA -0.04 0.30 0.60 -0.75 4.58 4.68 1ixtA11 CYS 6 HB2 -0.06 -0.27 -0.21 -0.04 2.97 2.39 1ixtA11 CYS 6 HB3 -0.08 0.10 -0.16 -0.04 2.97 2.79 1ixtA11 GLN 7 H -0.01 -0.03 0.18 -0.55 8.47 8.06 1ixtA11 GLN 7 HA -0.00 0.27 0.86 -0.75 4.36 4.73 1ixtA11 GLN 7 HB2 -0.01 0.05 0.01 -0.04 2.15 2.17 1ixtA11 GLN 7 HB3 -0.00 -0.03 -0.00 -0.04 2.02 1.94 1ixtA11 GLN 7 HG2 -0.00 0.01 0.02 -0.04 2.40 2.38 1ixtA11 GLN 7 HG3 0.00 -0.02 0.07 -0.04 2.39 2.41 1ixtA11 GLN 7 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.79 1ixtA11 GLN 7 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1ixtA11 SER 8 H -0.00 -0.19 -0.04 -0.55 8.46 7.68 1ixtA11 SER 8 HA 0.03 0.29 0.78 -0.75 4.49 4.83 1ixtA11 SER 8 HB2 0.05 0.05 0.09 -0.04 3.95 4.09 1ixtA11 SER 8 HB3 0.02 0.17 -0.05 -0.04 3.93 4.04 1ixtA11 HIS 9 H 0.06 -0.02 0.15 -0.55 8.41 8.05 1ixtA11 HIS 9 HA -0.02 0.16 0.64 -0.75 4.63 4.66 1ixtA11 HIS 9 HB2 -0.01 0.11 -0.20 -0.04 3.26 3.12 1ixtA11 HIS 9 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.18 1ixtA11 HIS 9 HD2 -0.01 0.09 0.11 -0.04 6.97 7.12 1ixtA11 HIS 9 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 1ixtA11 SER 10 H 0.09 0.13 0.16 -0.55 8.46 8.29 1ixtA11 SER 10 HA -0.01 0.29 0.69 -0.75 4.49 4.70 1ixtA11 SER 10 HB2 0.03 0.05 0.15 -0.04 3.95 4.13 1ixtA11 SER 10 HB3 0.04 0.10 0.15 -0.04 3.93 4.18 1ixtA11 ASP 11 H -0.03 -0.07 -0.76 -0.55 8.40 6.98 1ixtA11 ASP 11 HA -0.01 0.28 0.59 -0.75 4.63 4.73 1ixtA11 ASP 11 HB2 -0.02 -0.32 0.13 -0.04 2.71 2.47 1ixtA11 ASP 11 HB3 -0.02 0.12 0.32 -0.04 2.70 3.07 1ixtA11 CYS 12 H -0.04 0.26 -0.97 -0.55 8.50 7.21 1ixtA11 CYS 12 HA -0.05 0.12 0.60 -0.75 4.58 4.49 1ixtA11 CYS 12 HB2 -0.07 0.22 -0.16 -0.04 2.97 2.92 1ixtA11 CYS 12 HB3 -0.06 -0.28 -0.14 -0.04 2.97 2.45 1ixtA11 ALA 13 H -0.04 0.01 -0.06 -0.55 8.40 7.77 1ixtA11 ALA 13 HA -0.01 0.18 0.53 -0.75 4.34 4.28 1ixtA11 ALA 13 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 1ixtA11 SER 14 H -0.01 -0.09 -0.09 -0.55 8.46 7.73 1ixtA11 SER 14 HA 0.02 0.32 0.81 -0.75 4.49 4.89 1ixtA11 SER 14 HB2 0.02 0.04 -0.01 -0.04 3.95 3.95 1ixtA11 SER 14 HB3 0.05 -0.40 0.21 -0.04 3.93 3.75 1ixtA11 HIS 15 H 0.11 0.20 0.04 -0.55 8.41 8.21 1ixtA11 HIS 15 HA -0.01 0.24 0.57 -0.75 4.63 4.68 1ixtA11 HIS 15 HB2 -0.00 0.04 0.09 -0.04 3.26 3.35 1ixtA11 HIS 15 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.27 1ixtA11 HIS 15 HD2 0.01 0.05 -0.01 -0.04 6.97 6.98 1ixtA11 HIS 15 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1ixtA11 CYS 16 H -0.04 0.25 -1.02 -0.55 8.50 7.14 1ixtA11 CYS 16 HA -0.09 0.07 0.23 -0.75 4.58 4.03 1ixtA11 CYS 16 HB2 -0.08 0.01 -0.31 -0.04 2.97 2.54 1ixtA11 CYS 16 HB3 -0.08 0.02 -0.50 -0.04 2.97 2.37 1ixtA11 ILE 17 H -0.13 0.64 -0.02 -0.55 8.25 8.19 1ixtA11 ILE 17 HA -0.32 0.25 0.88 -0.75 4.18 4.24 1ixtA11 ILE 17 HB -0.17 0.02 0.10 -0.04 1.89 1.80 1ixtA11 ILE 17 HG12 -0.08 -0.17 0.05 -0.04 1.49 1.25 1ixtA11 ILE 17 HG13 -0.09 0.14 0.01 -0.04 1.21 1.22 1ixtA11 ILE 17 HG23 -0.14 0.00 -0.21 -0.04 0.93 0.55 1ixtA11 ILE 17 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 1ixtA11 CYS 18 H -0.34 0.13 0.16 -0.55 8.50 7.90 1ixtA11 CYS 18 HA -0.11 0.31 0.59 -0.75 4.58 4.62 1ixtA11 CYS 18 HB2 -0.05 -0.01 0.15 -0.04 2.97 3.01 1ixtA11 CYS 18 HB3 -0.05 0.08 0.04 -0.04 2.97 3.00 1ixtA11 THR 19 H -0.09 0.39 0.05 -0.55 8.28 8.08 1ixtA11 THR 19 HA 0.03 0.18 0.52 -0.75 4.39 4.36 1ixtA11 THR 19 HB -0.03 0.18 -0.32 -0.04 4.32 4.11 1ixtA11 THR 19 HG23 -0.26 -0.09 -0.28 -0.04 1.22 0.54 1ixtA11 PHE 20 H 0.28 0.20 0.10 -0.55 8.34 8.37 1ixtA11 PHE 20 HA -0.01 0.11 0.40 -0.75 4.62 4.37 1ixtA11 PHE 20 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1ixtA11 PHE 20 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 1ixtA11 PHE 20 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1ixtA11 PHE 20 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 1ixtA11 PHE 20 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 1ixtA11 ARG 21 H -0.71 0.01 -0.55 -0.55 8.46 6.66 1ixtA11 ARG 21 HA -0.22 0.26 0.85 -0.75 4.34 4.47 1ixtA11 ARG 21 HB2 -0.27 0.04 0.18 -0.04 1.90 1.81 1ixtA11 ARG 21 HB3 -0.87 -0.02 -0.02 -0.04 1.80 0.86 1ixtA11 ARG 21 HG2 -0.44 -0.10 -0.33 -0.04 1.67 0.76 1ixtA11 ARG 21 HG3 -0.26 0.14 -0.01 -0.04 1.67 1.50 1ixtA11 ARG 21 HD2 -0.27 0.04 0.01 -0.04 3.22 2.96 1ixtA11 ARG 21 HD3 -1.08 -0.04 -0.05 -0.04 3.22 2.01 1ixtA11 GLY 22 H -0.12 0.37 -0.49 -0.55 8.43 7.65 1ixtA11 GLY 22 HA2 -0.06 0.02 0.46 -0.51 4.01 3.92 1ixtA11 GLY 22 HA3 -0.08 0.46 0.74 -0.51 4.01 4.62 1ixtA11 CYS 23 H -0.12 0.76 0.05 -0.55 8.50 8.65 1ixtA11 CYS 23 HA -0.12 0.31 0.58 -0.75 4.58 4.60 1ixtA11 CYS 23 HB2 -0.07 -0.13 -0.26 -0.04 2.97 2.46 1ixtA11 CYS 23 HB3 -0.08 -0.12 -0.32 -0.04 2.97 2.41 1ixtA11 GLY 24 H -0.12 0.80 0.14 -0.55 8.43 8.70 1ixtA11 GLY 24 HA2 -0.08 0.20 0.69 -0.51 4.01 4.31 1ixtA11 GLY 24 HA3 -0.12 0.08 0.25 -0.51 4.01 3.71 1ixtA11 ALA 25 H -0.04 0.15 0.13 -0.55 8.40 8.10 1ixtA11 ALA 25 HA -0.07 0.19 0.64 -0.75 4.34 4.34 1ixtA11 ALA 25 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1ixtA11 VAL 26 H -0.08 0.22 0.24 -0.55 8.24 8.07 1ixtA11 VAL 26 HA 0.00 0.14 0.47 -0.75 4.13 3.99 1ixtA11 VAL 26 HB -0.04 0.01 0.12 -0.04 2.12 2.17 1ixtA11 VAL 26 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1ixtA11 VAL 26 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1ixtA11 ASN 27 H 0.05 0.02 -0.29 -0.55 8.53 7.76 1ixtA11 ASN 27 HA 0.04 0.24 0.57 -0.75 4.76 4.85 1ixtA11 ASN 27 HB2 0.06 0.04 0.03 -0.04 2.88 2.97 1ixtA11 ASN 27 HB3 0.11 0.00 -0.03 -0.04 2.79 2.83 1ixtA11 ASN 27 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 1ixtA11 ASN 27 HD22 0.07 -0.01 0.00 -0.04 7.74 7.77