============================================================================= 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 4.776 -3.160 6.911 -99.200 -91.000 HIS 15 0.900 1.331 -9.768 -2.569 -99.200 -91.000 PHE 20 1.000 6.301 6.819 -3.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA16 SER 1 HA -0.01 -0.03 0.20 -0.75 4.49 3.90 1ixtA16 SER 1 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 1ixtA16 SER 1 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1ixtA16 CYS 2 H -0.02 0.25 0.09 -0.55 8.50 8.27 1ixtA16 CYS 2 HA -0.02 0.05 0.78 -0.75 4.58 4.63 1ixtA16 CYS 2 HB2 -0.02 -0.20 0.17 -0.04 2.97 2.87 1ixtA16 CYS 2 HB3 -0.03 0.10 -0.19 -0.04 2.97 2.80 1ixtA16 ASN 3 H -0.03 0.08 0.06 -0.55 8.53 8.09 1ixtA16 ASN 3 HA -0.06 0.29 0.85 -0.75 4.76 5.08 1ixtA16 ASN 3 HB2 -0.04 0.04 0.25 -0.04 2.88 3.09 1ixtA16 ASN 3 HB3 -0.04 0.04 0.00 -0.04 2.79 2.76 1ixtA16 ASN 3 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 1ixtA16 ASN 3 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1ixtA16 ASN 4 H -0.05 0.15 0.06 -0.55 8.53 8.15 1ixtA16 ASN 4 HA -0.03 0.23 0.72 -0.75 4.76 4.93 1ixtA16 ASN 4 HB2 -0.03 -0.10 0.06 -0.04 2.88 2.78 1ixtA16 ASN 4 HB3 -0.04 -0.03 -0.01 -0.04 2.79 2.68 1ixtA16 ASN 4 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 1ixtA16 ASN 4 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 1ixtA16 SER 5 H -0.03 0.22 0.00 -0.55 8.46 8.11 1ixtA16 SER 5 HA -0.05 -0.09 0.62 -0.75 4.49 4.23 1ixtA16 SER 5 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1ixtA16 SER 5 HB3 -0.02 0.06 0.00 -0.04 3.93 3.92 1ixtA16 CYS 6 H -0.04 0.28 -0.09 -0.55 8.50 8.10 1ixtA16 CYS 6 HA -0.02 0.30 0.68 -0.75 4.58 4.78 1ixtA16 CYS 6 HB2 -0.04 -0.36 -0.17 -0.04 2.97 2.36 1ixtA16 CYS 6 HB3 -0.06 0.05 -0.26 -0.04 2.97 2.65 1ixtA16 GLN 7 H -0.01 0.01 0.20 -0.55 8.47 8.13 1ixtA16 GLN 7 HA -0.00 0.28 0.88 -0.75 4.36 4.76 1ixtA16 GLN 7 HB2 -0.00 0.03 0.05 -0.04 2.15 2.18 1ixtA16 GLN 7 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.96 1ixtA16 GLN 7 HG2 0.00 0.06 0.09 -0.04 2.40 2.51 1ixtA16 GLN 7 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.35 1ixtA16 GLN 7 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1ixtA16 GLN 7 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1ixtA16 SER 8 H 0.01 -0.18 -0.01 -0.55 8.46 7.72 1ixtA16 SER 8 HA 0.03 0.32 0.90 -0.75 4.49 4.99 1ixtA16 SER 8 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 1ixtA16 SER 8 HB3 0.02 0.15 -0.04 -0.04 3.93 4.02 1ixtA16 HIS 9 H 0.07 -0.04 0.15 -0.55 8.41 8.04 1ixtA16 HIS 9 HA -0.01 0.19 0.65 -0.75 4.63 4.70 1ixtA16 HIS 9 HB2 -0.01 0.11 -0.22 -0.04 3.26 3.10 1ixtA16 HIS 9 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.17 1ixtA16 HIS 9 HD2 -0.02 0.01 -0.12 -0.04 6.97 6.79 1ixtA16 HIS 9 HE1 -0.01 0.04 0.03 -0.04 7.75 7.77 1ixtA16 SER 10 H 0.10 0.14 0.16 -0.55 8.46 8.32 1ixtA16 SER 10 HA 0.01 0.30 0.76 -0.75 4.49 4.80 1ixtA16 SER 10 HB2 0.03 0.05 0.17 -0.04 3.95 4.15 1ixtA16 SER 10 HB3 0.03 0.10 0.15 -0.04 3.93 4.17 1ixtA16 ASP 11 H -0.00 -0.06 -0.56 -0.55 8.40 7.23 1ixtA16 ASP 11 HA -0.00 0.27 0.61 -0.75 4.63 4.75 1ixtA16 ASP 11 HB2 0.00 -0.32 0.18 -0.04 2.71 2.53 1ixtA16 ASP 11 HB3 -0.01 0.04 0.36 -0.04 2.70 3.05 1ixtA16 CYS 12 H -0.02 0.40 -0.83 -0.55 8.50 7.50 1ixtA16 CYS 12 HA -0.03 0.12 0.64 -0.75 4.58 4.56 1ixtA16 CYS 12 HB2 -0.04 0.24 -0.18 -0.04 2.97 2.95 1ixtA16 CYS 12 HB3 -0.03 -0.30 -0.10 -0.04 2.97 2.50 1ixtA16 ALA 13 H -0.02 -0.02 0.02 -0.55 8.40 7.84 1ixtA16 ALA 13 HA -0.00 0.21 0.64 -0.75 4.34 4.43 1ixtA16 ALA 13 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1ixtA16 SER 14 H 0.01 -0.08 -0.01 -0.55 8.46 7.83 1ixtA16 SER 14 HA 0.03 0.32 0.88 -0.75 4.49 4.97 1ixtA16 SER 14 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 1ixtA16 SER 14 HB3 0.06 -0.15 0.21 -0.04 3.93 4.01 1ixtA16 HIS 15 H 0.11 0.20 0.07 -0.55 8.41 8.25 1ixtA16 HIS 15 HA -0.00 0.23 0.60 -0.75 4.63 4.70 1ixtA16 HIS 15 HB2 -0.00 0.02 0.11 -0.04 3.26 3.35 1ixtA16 HIS 15 HB3 -0.01 -0.02 0.16 -0.04 3.20 3.30 1ixtA16 HIS 15 HD2 0.00 0.03 -0.03 -0.04 6.97 6.92 1ixtA16 HIS 15 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 1ixtA16 CYS 16 H -0.01 0.11 -1.00 -0.55 8.50 7.05 1ixtA16 CYS 16 HA -0.03 0.13 0.13 -0.75 4.58 4.06 1ixtA16 CYS 16 HB2 -0.04 -0.03 -0.26 -0.04 2.97 2.60 1ixtA16 CYS 16 HB3 -0.04 0.00 -0.49 -0.04 2.97 2.40 1ixtA16 ILE 17 H -0.08 0.72 0.13 -0.55 8.25 8.47 1ixtA16 ILE 17 HA -0.15 0.25 0.88 -0.75 4.18 4.40 1ixtA16 ILE 17 HB -0.19 0.01 0.09 -0.04 1.89 1.76 1ixtA16 ILE 17 HG12 -0.06 -0.12 0.01 -0.04 1.49 1.28 1ixtA16 ILE 17 HG13 -0.07 0.16 0.03 -0.04 1.21 1.30 1ixtA16 ILE 17 HG23 -0.11 0.01 -0.20 -0.04 0.93 0.59 1ixtA16 ILE 17 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1ixtA16 CYS 18 H -0.35 0.18 0.17 -0.55 8.50 7.95 1ixtA16 CYS 18 HA -0.11 0.15 0.50 -0.75 4.58 4.37 1ixtA16 CYS 18 HB2 -0.36 -0.04 0.23 -0.04 2.97 2.76 1ixtA16 CYS 18 HB3 -0.09 0.05 -0.01 -0.04 2.97 2.87 1ixtA16 THR 19 H -0.08 0.41 0.16 -0.55 8.28 8.22 1ixtA16 THR 19 HA 0.03 0.23 0.72 -0.75 4.39 4.62 1ixtA16 THR 19 HB -0.18 -0.19 -0.04 -0.04 4.32 3.87 1ixtA16 THR 19 HG23 0.05 0.05 -0.09 -0.04 1.22 1.19 1ixtA16 PHE 20 H 0.32 0.22 0.10 -0.55 8.34 8.42 1ixtA16 PHE 20 HA -0.01 0.13 0.41 -0.75 4.62 4.40 1ixtA16 PHE 20 HB2 -0.01 0.04 0.13 -0.04 3.15 3.28 1ixtA16 PHE 20 HB3 -0.01 0.01 0.12 -0.04 3.06 3.14 1ixtA16 PHE 20 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1ixtA16 PHE 20 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.32 1ixtA16 PHE 20 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1ixtA16 ARG 21 H -0.48 -0.03 -0.74 -0.55 8.46 6.66 1ixtA16 ARG 21 HA -0.25 0.26 0.83 -0.75 4.34 4.42 1ixtA16 ARG 21 HB2 -0.30 0.06 0.13 -0.04 1.90 1.75 1ixtA16 ARG 21 HB3 -0.92 -0.02 -0.08 -0.04 1.80 0.73 1ixtA16 ARG 21 HG2 -0.33 -0.11 -0.41 -0.04 1.67 0.79 1ixtA16 ARG 21 HG3 -0.23 0.12 -0.12 -0.04 1.67 1.41 1ixtA16 ARG 21 HD2 -0.61 -0.08 -0.10 -0.04 3.22 2.38 1ixtA16 ARG 21 HD3 -0.21 0.03 -0.09 -0.04 3.22 2.91 1ixtA16 GLY 22 H -0.12 0.39 -0.36 -0.55 8.43 7.79 1ixtA16 GLY 22 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 1ixtA16 GLY 22 HA3 -0.07 0.46 0.86 -0.51 4.01 4.75 1ixtA16 CYS 23 H -0.10 0.73 -0.21 -0.55 8.50 8.37 1ixtA16 CYS 23 HA -0.08 0.34 0.62 -0.75 4.58 4.70 1ixtA16 CYS 23 HB2 -0.05 -0.16 -0.30 -0.04 2.97 2.41 1ixtA16 CYS 23 HB3 -0.05 -0.13 -0.23 -0.04 2.97 2.52 1ixtA16 GLY 24 H -0.08 0.62 0.12 -0.55 8.43 8.55 1ixtA16 GLY 24 HA2 -0.05 0.13 0.74 -0.51 4.01 4.31 1ixtA16 GLY 24 HA3 -0.08 0.11 0.22 -0.51 4.01 3.75 1ixtA16 ALA 25 H -0.01 0.16 0.10 -0.55 8.40 8.10 1ixtA16 ALA 25 HA 0.01 0.24 0.59 -0.75 4.34 4.43 1ixtA16 ALA 25 HB3 0.05 0.06 0.01 -0.04 1.41 1.49 1ixtA16 VAL 26 H 0.00 0.23 0.24 -0.55 8.24 8.17 1ixtA16 VAL 26 HA 0.01 0.13 0.52 -0.75 4.13 4.05 1ixtA16 VAL 26 HB -0.03 -0.00 0.10 -0.04 2.12 2.15 1ixtA16 VAL 26 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 1ixtA16 VAL 26 HG23 0.01 0.00 0.06 -0.04 0.95 0.99 1ixtA16 ASN 27 H 0.08 0.02 -0.27 -0.55 8.53 7.81 1ixtA16 ASN 27 HA 0.04 0.26 0.66 -0.75 4.76 4.97 1ixtA16 ASN 27 HB2 0.04 0.04 0.04 -0.04 2.88 2.95 1ixtA16 ASN 27 HB3 0.09 0.01 -0.05 -0.04 2.79 2.80 1ixtA16 ASN 27 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1ixtA16 ASN 27 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71