============================================================================= 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 4.115 -4.016 5.408 -99.200 -91.000 HIS 15 0.900 -0.263 -8.526 -4.630 -99.200 -91.000 PHE 20 1.000 6.282 6.486 -4.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA7 SER 1 HA -0.03 0.02 0.08 -0.75 4.49 3.82 1ixtA7 SER 1 HB2 -0.06 -0.37 0.13 -0.04 3.95 3.60 1ixtA7 SER 1 HB3 -0.04 0.06 0.04 -0.04 3.93 3.95 1ixtA7 CYS 2 H -0.06 0.02 0.02 -0.55 8.50 7.94 1ixtA7 CYS 2 HA -0.06 -0.19 0.34 -0.75 4.58 3.92 1ixtA7 CYS 2 HB2 -0.04 0.30 0.34 -0.04 2.97 3.52 1ixtA7 CYS 2 HB3 -0.06 -0.06 -0.14 -0.04 2.97 2.67 1ixtA7 ASN 3 H -0.05 -0.04 0.04 -0.55 8.53 7.94 1ixtA7 ASN 3 HA -0.05 0.26 0.55 -0.75 4.76 4.77 1ixtA7 ASN 3 HB2 -0.03 -0.01 -0.43 -0.04 2.88 2.37 1ixtA7 ASN 3 HB3 -0.03 -0.06 0.17 -0.04 2.79 2.83 1ixtA7 ASN 3 HD21 -0.02 0.06 -0.05 -0.04 7.03 6.98 1ixtA7 ASN 3 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.66 1ixtA7 ASN 4 H -0.05 0.23 0.25 -0.55 8.53 8.40 1ixtA7 ASN 4 HA -0.03 0.19 0.90 -0.75 4.76 5.07 1ixtA7 ASN 4 HB2 -0.03 0.13 0.05 -0.04 2.88 2.99 1ixtA7 ASN 4 HB3 -0.03 0.03 -0.05 -0.04 2.79 2.70 1ixtA7 ASN 4 HD21 -0.05 -0.21 0.06 -0.04 7.03 6.79 1ixtA7 ASN 4 HD22 -0.04 -0.09 -0.02 -0.04 7.74 7.54 1ixtA7 SER 5 H -0.03 0.14 0.15 -0.55 8.46 8.18 1ixtA7 SER 5 HA -0.04 -0.01 0.50 -0.75 4.49 4.19 1ixtA7 SER 5 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.86 1ixtA7 SER 5 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1ixtA7 CYS 6 H -0.04 0.14 0.17 -0.55 8.50 8.22 1ixtA7 CYS 6 HA -0.03 0.20 0.85 -0.75 4.58 4.85 1ixtA7 CYS 6 HB2 -0.06 0.20 -0.03 -0.04 2.97 3.04 1ixtA7 CYS 6 HB3 -0.07 0.02 -0.28 -0.04 2.97 2.60 1ixtA7 GLN 7 H -0.01 0.10 0.16 -0.55 8.47 8.17 1ixtA7 GLN 7 HA -0.01 0.23 0.84 -0.75 4.36 4.67 1ixtA7 GLN 7 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 1ixtA7 GLN 7 HB3 0.00 0.01 0.03 -0.04 2.02 2.01 1ixtA7 GLN 7 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1ixtA7 GLN 7 HG3 -0.01 0.03 -0.15 -0.04 2.39 2.23 1ixtA7 GLN 7 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1ixtA7 GLN 7 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1ixtA7 SER 8 H -0.01 -0.05 0.03 -0.55 8.46 7.88 1ixtA7 SER 8 HA 0.03 0.27 0.59 -0.75 4.49 4.61 1ixtA7 SER 8 HB2 0.04 -0.18 0.21 -0.04 3.95 3.98 1ixtA7 SER 8 HB3 0.02 0.20 -0.08 -0.04 3.93 4.03 1ixtA7 HIS 9 H 0.11 0.17 0.17 -0.55 8.41 8.32 1ixtA7 HIS 9 HA -0.01 0.18 0.78 -0.75 4.63 4.83 1ixtA7 HIS 9 HB2 -0.00 0.02 0.12 -0.04 3.26 3.35 1ixtA7 HIS 9 HB3 -0.00 0.05 0.02 -0.04 3.20 3.22 1ixtA7 HIS 9 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 1ixtA7 HIS 9 HE1 0.01 0.04 0.03 -0.04 7.75 7.77 1ixtA7 SER 10 H 0.08 0.00 0.04 -0.55 8.46 8.04 1ixtA7 SER 10 HA 0.06 0.28 0.72 -0.75 4.49 4.79 1ixtA7 SER 10 HB2 0.02 0.05 0.08 -0.04 3.95 4.07 1ixtA7 SER 10 HB3 0.04 0.08 0.12 -0.04 3.93 4.13 1ixtA7 ASP 11 H -0.01 0.07 -0.70 -0.55 8.40 7.21 1ixtA7 ASP 11 HA -0.01 0.23 0.59 -0.75 4.63 4.69 1ixtA7 ASP 11 HB2 -0.01 -0.25 0.06 -0.04 2.71 2.47 1ixtA7 ASP 11 HB3 -0.03 0.08 0.17 -0.04 2.70 2.88 1ixtA7 CYS 12 H -0.02 0.07 -0.86 -0.55 8.50 7.15 1ixtA7 CYS 12 HA -0.05 0.16 0.61 -0.75 4.58 4.54 1ixtA7 CYS 12 HB2 -0.04 0.22 -0.06 -0.04 2.97 3.06 1ixtA7 CYS 12 HB3 -0.06 -0.33 -0.01 -0.04 2.97 2.53 1ixtA7 ALA 13 H -0.06 0.00 0.08 -0.55 8.40 7.87 1ixtA7 ALA 13 HA -0.04 0.24 0.65 -0.75 4.34 4.43 1ixtA7 ALA 13 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 1ixtA7 SER 14 H -0.10 -0.11 -0.09 -0.55 8.46 7.61 1ixtA7 SER 14 HA -0.07 0.26 0.59 -0.75 4.49 4.51 1ixtA7 SER 14 HB2 -0.17 0.13 -0.21 -0.04 3.95 3.66 1ixtA7 SER 14 HB3 -0.44 -0.05 0.06 -0.04 3.93 3.45 1ixtA7 HIS 15 H -0.66 0.19 0.05 -0.55 8.41 7.44 1ixtA7 HIS 15 HA 0.01 0.23 0.60 -0.75 4.63 4.72 1ixtA7 HIS 15 HB2 0.01 -0.01 0.22 -0.04 3.26 3.43 1ixtA7 HIS 15 HB3 0.01 0.05 0.09 -0.04 3.20 3.30 1ixtA7 HIS 15 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 1ixtA7 HIS 15 HE1 -0.01 0.08 -0.02 -0.04 7.75 7.76 1ixtA7 CYS 16 H -0.05 0.21 -0.94 -0.55 8.50 7.17 1ixtA7 CYS 16 HA 0.00 0.12 0.29 -0.75 4.58 4.24 1ixtA7 CYS 16 HB2 -0.07 0.02 -0.20 -0.04 2.97 2.67 1ixtA7 CYS 16 HB3 -0.07 0.02 -0.38 -0.04 2.97 2.50 1ixtA7 ILE 17 H -0.07 0.80 0.22 -0.55 8.25 8.65 1ixtA7 ILE 17 HA -0.32 0.22 0.97 -0.75 4.18 4.31 1ixtA7 ILE 17 HB -0.13 0.03 0.06 -0.04 1.89 1.80 1ixtA7 ILE 17 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.40 1ixtA7 ILE 17 HG13 -0.08 0.07 0.09 -0.04 1.21 1.25 1ixtA7 ILE 17 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.81 1ixtA7 ILE 17 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1ixtA7 CYS 18 H -0.47 0.11 0.17 -0.55 8.50 7.76 1ixtA7 CYS 18 HA -0.14 0.24 0.65 -0.75 4.58 4.57 1ixtA7 CYS 18 HB2 -0.21 0.00 0.14 -0.04 2.97 2.87 1ixtA7 CYS 18 HB3 -0.10 -0.05 0.11 -0.04 2.97 2.89 1ixtA7 THR 19 H -0.13 0.96 0.42 -0.55 8.28 8.98 1ixtA7 THR 19 HA -0.03 0.18 0.71 -0.75 4.39 4.50 1ixtA7 THR 19 HB -0.12 0.10 -0.28 -0.04 4.32 3.97 1ixtA7 THR 19 HG23 -0.44 -0.08 -0.21 -0.04 1.22 0.45 1ixtA7 PHE 20 H 0.03 0.19 0.12 -0.55 8.34 8.13 1ixtA7 PHE 20 HA -0.01 0.11 0.41 -0.75 4.62 4.38 1ixtA7 PHE 20 HB2 -0.00 0.04 0.07 -0.04 3.15 3.22 1ixtA7 PHE 20 HB3 -0.00 0.02 0.12 -0.04 3.06 3.16 1ixtA7 PHE 20 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1ixtA7 PHE 20 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 1ixtA7 PHE 20 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 1ixtA7 ARG 21 H -0.80 0.05 -0.46 -0.55 8.46 6.70 1ixtA7 ARG 21 HA -0.06 0.19 0.64 -0.75 4.34 4.35 1ixtA7 ARG 21 HB2 -0.13 0.04 0.04 -0.04 1.90 1.81 1ixtA7 ARG 21 HB3 -0.69 -0.05 -0.06 -0.04 1.80 0.96 1ixtA7 ARG 21 HG2 -0.34 -0.05 -0.56 -0.04 1.67 0.68 1ixtA7 ARG 21 HG3 -0.17 0.07 -0.24 -0.04 1.67 1.29 1ixtA7 ARG 21 HD2 -0.13 0.12 -0.05 -0.04 3.22 3.12 1ixtA7 ARG 21 HD3 -0.22 -0.02 -0.06 -0.04 3.22 2.88 1ixtA7 GLY 22 H -0.12 0.41 -0.62 -0.55 8.43 7.55 1ixtA7 GLY 22 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1ixtA7 GLY 22 HA3 -0.07 0.11 0.53 -0.51 4.01 4.08 1ixtA7 CYS 23 H -0.08 0.38 0.18 -0.55 8.50 8.43 1ixtA7 CYS 23 HA -0.12 0.35 0.86 -0.75 4.58 4.92 1ixtA7 CYS 23 HB2 -0.07 0.15 0.17 -0.04 2.97 3.18 1ixtA7 CYS 23 HB3 -0.08 -0.22 -0.10 -0.04 2.97 2.53 1ixtA7 GLY 24 H -0.12 0.64 0.22 -0.55 8.43 8.63 1ixtA7 GLY 24 HA2 -0.07 0.22 0.74 -0.51 4.01 4.38 1ixtA7 GLY 24 HA3 -0.12 0.09 0.19 -0.51 4.01 3.66 1ixtA7 ALA 25 H -0.02 0.29 0.13 -0.55 8.40 8.26 1ixtA7 ALA 25 HA 0.08 0.11 0.59 -0.75 4.34 4.37 1ixtA7 ALA 25 HB3 0.16 0.05 0.03 -0.04 1.41 1.61 1ixtA7 VAL 26 H 0.04 0.19 0.29 -0.55 8.24 8.21 1ixtA7 VAL 26 HA 0.01 0.16 0.60 -0.75 4.13 4.15 1ixtA7 VAL 26 HB 0.02 0.00 0.11 -0.04 2.12 2.21 1ixtA7 VAL 26 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 1ixtA7 VAL 26 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 1ixtA7 ASN 27 H 0.02 -0.02 -0.15 -0.55 8.53 7.84 1ixtA7 ASN 27 HA -0.01 0.14 0.28 -0.75 4.76 4.41 1ixtA7 ASN 27 HB2 -0.08 0.04 0.05 -0.04 2.88 2.84 1ixtA7 ASN 27 HB3 -0.08 0.00 0.05 -0.04 2.79 2.72 1ixtA7 ASN 27 HD21 -0.09 0.03 -0.00 -0.04 7.03 6.93 1ixtA7 ASN 27 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.63