============================================================================= 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 3.509 -3.997 5.322 -99.200 -91.000 HIS 15 0.900 0.367 -9.389 -3.649 -99.200 -91.000 PHE 20 1.000 6.201 7.161 -4.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA8 SER 1 HA -0.04 -0.05 0.20 -0.75 4.49 3.84 1ixtA8 SER 1 HB2 -0.03 -0.01 -0.12 -0.04 3.95 3.75 1ixtA8 SER 1 HB3 -0.03 0.01 0.01 -0.04 3.93 3.88 1ixtA8 CYS 2 H -0.05 0.23 0.11 -0.55 8.50 8.24 1ixtA8 CYS 2 HA -0.05 0.08 0.76 -0.75 4.58 4.61 1ixtA8 CYS 2 HB2 -0.08 -0.09 -0.15 -0.04 2.97 2.60 1ixtA8 CYS 2 HB3 -0.07 0.28 -0.10 -0.04 2.97 3.03 1ixtA8 ASN 3 H -0.05 0.08 0.07 -0.55 8.53 8.08 1ixtA8 ASN 3 HA -0.08 0.23 0.58 -0.75 4.76 4.74 1ixtA8 ASN 3 HB2 -0.05 0.00 0.22 -0.04 2.88 3.01 1ixtA8 ASN 3 HB3 -0.05 0.11 0.03 -0.04 2.79 2.83 1ixtA8 ASN 3 HD21 -0.03 0.01 0.08 -0.04 7.03 7.05 1ixtA8 ASN 3 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 1ixtA8 ASN 4 H -0.06 0.18 0.22 -0.55 8.53 8.32 1ixtA8 ASN 4 HA -0.04 0.22 0.99 -0.75 4.76 5.18 1ixtA8 ASN 4 HB2 -0.03 0.12 -0.01 -0.04 2.88 2.92 1ixtA8 ASN 4 HB3 -0.03 0.03 -0.06 -0.04 2.79 2.69 1ixtA8 ASN 4 HD21 -0.04 -0.21 0.04 -0.04 7.03 6.78 1ixtA8 ASN 4 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.61 1ixtA8 SER 5 H -0.03 0.16 0.13 -0.55 8.46 8.17 1ixtA8 SER 5 HA -0.05 -0.05 0.52 -0.75 4.49 4.17 1ixtA8 SER 5 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1ixtA8 SER 5 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 1ixtA8 CYS 6 H -0.04 0.08 0.12 -0.55 8.50 8.10 1ixtA8 CYS 6 HA -0.02 0.26 0.65 -0.75 4.58 4.71 1ixtA8 CYS 6 HB2 -0.03 -0.25 -0.24 -0.04 2.97 2.41 1ixtA8 CYS 6 HB3 -0.05 0.09 -0.30 -0.04 2.97 2.67 1ixtA8 GLN 7 H -0.00 -0.02 0.14 -0.55 8.47 8.04 1ixtA8 GLN 7 HA -0.00 0.27 0.87 -0.75 4.36 4.74 1ixtA8 GLN 7 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.15 1ixtA8 GLN 7 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.92 1ixtA8 GLN 7 HG2 0.00 0.05 0.11 -0.04 2.40 2.52 1ixtA8 GLN 7 HG3 0.00 0.02 -0.00 -0.04 2.39 2.36 1ixtA8 GLN 7 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1ixtA8 GLN 7 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1ixtA8 SER 8 H 0.01 -0.18 -0.03 -0.55 8.46 7.71 1ixtA8 SER 8 HA 0.03 0.31 0.82 -0.75 4.49 4.90 1ixtA8 SER 8 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 1ixtA8 SER 8 HB3 0.03 0.17 -0.06 -0.04 3.93 4.03 1ixtA8 HIS 9 H 0.09 -0.07 0.20 -0.55 8.41 8.08 1ixtA8 HIS 9 HA 0.00 0.15 0.63 -0.75 4.63 4.65 1ixtA8 HIS 9 HB2 0.01 0.11 -0.17 -0.04 3.26 3.17 1ixtA8 HIS 9 HB3 0.01 -0.00 0.03 -0.04 3.20 3.19 1ixtA8 HIS 9 HD2 0.01 0.05 0.05 -0.04 6.97 7.04 1ixtA8 HIS 9 HE1 0.02 0.07 -0.00 -0.04 7.75 7.80 1ixtA8 SER 10 H 0.11 0.05 0.20 -0.55 8.46 8.28 1ixtA8 SER 10 HA 0.11 0.27 0.64 -0.75 4.49 4.76 1ixtA8 SER 10 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 1ixtA8 SER 10 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 1ixtA8 ASP 11 H 0.04 -0.12 -0.70 -0.55 8.40 7.07 1ixtA8 ASP 11 HA 0.01 0.26 0.56 -0.75 4.63 4.71 1ixtA8 ASP 11 HB2 0.01 -0.33 0.11 -0.04 2.71 2.45 1ixtA8 ASP 11 HB3 -0.01 0.12 0.25 -0.04 2.70 3.02 1ixtA8 CYS 12 H 0.02 0.19 -0.96 -0.55 8.50 7.20 1ixtA8 CYS 12 HA -0.03 0.18 0.68 -0.75 4.58 4.67 1ixtA8 CYS 12 HB2 0.01 0.23 -0.04 -0.04 2.97 3.14 1ixtA8 CYS 12 HB3 -0.03 -0.32 0.02 -0.04 2.97 2.59 1ixtA8 ALA 13 H -0.04 0.02 0.08 -0.55 8.40 7.92 1ixtA8 ALA 13 HA -0.02 0.20 0.67 -0.75 4.34 4.44 1ixtA8 ALA 13 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1ixtA8 SER 14 H -0.05 -0.12 -0.08 -0.55 8.46 7.66 1ixtA8 SER 14 HA 0.01 0.25 0.58 -0.75 4.49 4.57 1ixtA8 SER 14 HB2 -0.07 0.17 -0.22 -0.04 3.95 3.78 1ixtA8 SER 14 HB3 -0.25 -0.05 0.02 -0.04 3.93 3.62 1ixtA8 HIS 15 H -0.32 0.21 0.05 -0.55 8.41 7.80 1ixtA8 HIS 15 HA 0.04 0.24 0.65 -0.75 4.63 4.80 1ixtA8 HIS 15 HB2 0.03 -0.01 0.22 -0.04 3.26 3.46 1ixtA8 HIS 15 HB3 0.02 0.05 0.09 -0.04 3.20 3.31 1ixtA8 HIS 15 HD2 0.01 0.02 0.05 -0.04 6.97 7.00 1ixtA8 HIS 15 HE1 0.01 0.07 -0.00 -0.04 7.75 7.78 1ixtA8 CYS 16 H -0.02 0.28 -0.95 -0.55 8.50 7.26 1ixtA8 CYS 16 HA -0.04 0.03 0.30 -0.75 4.58 4.11 1ixtA8 CYS 16 HB2 -0.05 0.01 -0.18 -0.04 2.97 2.71 1ixtA8 CYS 16 HB3 -0.07 -0.06 -0.36 -0.04 2.97 2.44 1ixtA8 ILE 17 H -0.05 0.72 0.11 -0.55 8.25 8.47 1ixtA8 ILE 17 HA -0.34 0.22 0.98 -0.75 4.18 4.28 1ixtA8 ILE 17 HB -0.13 0.05 0.05 -0.04 1.89 1.81 1ixtA8 ILE 17 HG12 0.00 -0.12 0.11 -0.04 1.49 1.45 1ixtA8 ILE 17 HG13 -0.04 0.03 0.05 -0.04 1.21 1.20 1ixtA8 ILE 17 HG23 0.11 0.01 -0.15 -0.04 0.93 0.85 1ixtA8 ILE 17 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1ixtA8 CYS 18 H -0.49 0.13 0.18 -0.55 8.50 7.77 1ixtA8 CYS 18 HA -0.11 0.20 0.57 -0.75 4.58 4.49 1ixtA8 CYS 18 HB2 -0.22 -0.02 0.25 -0.04 2.97 2.93 1ixtA8 CYS 18 HB3 -0.08 -0.00 0.11 -0.04 2.97 2.96 1ixtA8 THR 19 H -0.08 0.85 0.42 -0.55 8.28 8.93 1ixtA8 THR 19 HA 0.05 0.22 0.82 -0.75 4.39 4.72 1ixtA8 THR 19 HB 0.03 -0.21 0.08 -0.04 4.32 4.18 1ixtA8 THR 19 HG23 0.08 0.04 -0.09 -0.04 1.22 1.20 1ixtA8 PHE 20 H 0.41 0.20 0.13 -0.55 8.34 8.52 1ixtA8 PHE 20 HA -0.01 0.13 0.41 -0.75 4.62 4.39 1ixtA8 PHE 20 HB2 -0.01 0.04 0.11 -0.04 3.15 3.25 1ixtA8 PHE 20 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 1ixtA8 PHE 20 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1ixtA8 PHE 20 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1ixtA8 PHE 20 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 1ixtA8 ARG 21 H -0.59 0.01 -0.55 -0.55 8.46 6.77 1ixtA8 ARG 21 HA -0.39 0.20 0.63 -0.75 4.34 4.03 1ixtA8 ARG 21 HB2 -0.40 0.05 0.04 -0.04 1.90 1.55 1ixtA8 ARG 21 HB3 -1.11 -0.05 -0.07 -0.04 1.80 0.53 1ixtA8 ARG 21 HG2 -0.28 -0.05 -0.60 -0.04 1.67 0.70 1ixtA8 ARG 21 HG3 -0.21 0.08 -0.32 -0.04 1.67 1.17 1ixtA8 ARG 21 HD2 -0.14 0.05 -0.14 -0.04 3.22 2.95 1ixtA8 ARG 21 HD3 -0.26 0.01 -0.08 -0.04 3.22 2.85 1ixtA8 GLY 22 H -0.15 0.45 -0.54 -0.55 8.43 7.64 1ixtA8 GLY 22 HA2 -0.07 -0.00 0.37 -0.51 4.01 3.80 1ixtA8 GLY 22 HA3 -0.09 0.13 0.57 -0.51 4.01 4.11 1ixtA8 CYS 23 H -0.09 0.27 0.07 -0.55 8.50 8.20 1ixtA8 CYS 23 HA -0.09 0.28 0.90 -0.75 4.58 4.92 1ixtA8 CYS 23 HB2 -0.06 0.15 0.20 -0.04 2.97 3.23 1ixtA8 CYS 23 HB3 -0.06 -0.20 -0.09 -0.04 2.97 2.57 1ixtA8 GLY 24 H -0.08 0.55 0.15 -0.55 8.43 8.50 1ixtA8 GLY 24 HA2 -0.08 0.09 0.62 -0.51 4.01 4.14 1ixtA8 GLY 24 HA3 -0.08 0.10 0.19 -0.51 4.01 3.72 1ixtA8 ALA 25 H -0.07 0.19 0.07 -0.55 8.40 8.04 1ixtA8 ALA 25 HA -0.02 0.08 0.65 -0.75 4.34 4.30 1ixtA8 ALA 25 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.21 1ixtA8 VAL 26 H 0.05 0.23 0.23 -0.55 8.24 8.20 1ixtA8 VAL 26 HA 0.03 0.10 0.39 -0.75 4.13 3.90 1ixtA8 VAL 26 HB 0.05 0.02 -0.07 -0.04 2.12 2.08 1ixtA8 VAL 26 HG13 0.04 0.01 0.05 -0.04 0.97 1.02 1ixtA8 VAL 26 HG23 0.07 0.00 0.11 -0.04 0.95 1.09 1ixtA8 ASN 27 H 0.09 0.03 -0.31 -0.55 8.53 7.79 1ixtA8 ASN 27 HA 0.05 0.19 0.41 -0.75 4.76 4.66 1ixtA8 ASN 27 HB2 0.13 0.02 0.02 -0.04 2.88 3.01 1ixtA8 ASN 27 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 1ixtA8 ASN 27 HD21 0.04 0.05 -0.06 -0.04 7.03 7.02 1ixtA8 ASN 27 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77