============================================================================= 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 4.790 -2.274 5.828 -99.200 -91.000 HIS 15 0.900 -0.081 -11.073 -2.971 -99.200 -91.000 PHE 20 1.000 6.497 5.922 -3.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA6 SER 1 HA -0.01 0.02 0.19 -0.75 4.49 3.94 1ixtA6 SER 1 HB2 -0.01 -0.08 -0.04 -0.04 3.95 3.77 1ixtA6 SER 1 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1ixtA6 CYS 2 H -0.01 0.26 0.08 -0.55 8.50 8.28 1ixtA6 CYS 2 HA -0.02 0.02 0.26 -0.75 4.58 4.08 1ixtA6 CYS 2 HB2 -0.01 -0.01 -0.35 -0.04 2.97 2.56 1ixtA6 CYS 2 HB3 -0.03 0.04 0.14 -0.04 2.97 3.08 1ixtA6 ASN 3 H -0.02 0.05 -0.18 -0.55 8.53 7.82 1ixtA6 ASN 3 HA -0.05 0.29 0.48 -0.75 4.76 4.72 1ixtA6 ASN 3 HB2 -0.03 0.01 0.19 -0.04 2.88 3.01 1ixtA6 ASN 3 HB3 -0.03 0.03 0.06 -0.04 2.79 2.81 1ixtA6 ASN 3 HD21 -0.02 0.03 0.10 -0.04 7.03 7.10 1ixtA6 ASN 3 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1ixtA6 ASN 4 H -0.05 0.57 0.17 -0.55 8.53 8.67 1ixtA6 ASN 4 HA -0.03 0.23 0.88 -0.75 4.76 5.09 1ixtA6 ASN 4 HB2 -0.03 -0.08 0.14 -0.04 2.88 2.87 1ixtA6 ASN 4 HB3 -0.02 -0.01 -0.14 -0.04 2.79 2.57 1ixtA6 ASN 4 HD21 -0.03 -0.17 -0.10 -0.04 7.03 6.69 1ixtA6 ASN 4 HD22 -0.03 -0.15 -0.36 -0.04 7.74 7.17 1ixtA6 SER 5 H -0.03 0.22 0.09 -0.55 8.46 8.20 1ixtA6 SER 5 HA -0.05 -0.04 0.97 -0.75 4.49 4.62 1ixtA6 SER 5 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1ixtA6 SER 5 HB3 -0.02 0.14 0.01 -0.04 3.93 4.02 1ixtA6 CYS 6 H -0.05 0.21 0.14 -0.55 8.50 8.26 1ixtA6 CYS 6 HA -0.03 0.23 0.60 -0.75 4.58 4.63 1ixtA6 CYS 6 HB2 -0.04 -0.35 -0.12 -0.04 2.97 2.42 1ixtA6 CYS 6 HB3 -0.07 0.12 -0.04 -0.04 2.97 2.95 1ixtA6 GLN 7 H -0.01 -0.11 0.17 -0.55 8.47 7.98 1ixtA6 GLN 7 HA -0.00 0.27 0.88 -0.75 4.36 4.76 1ixtA6 GLN 7 HB2 -0.00 0.05 -0.05 -0.04 2.15 2.11 1ixtA6 GLN 7 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 1ixtA6 GLN 7 HG2 0.00 0.03 0.16 -0.04 2.40 2.55 1ixtA6 GLN 7 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 1ixtA6 GLN 7 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1ixtA6 GLN 7 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1ixtA6 SER 8 H 0.01 -0.23 0.01 -0.55 8.46 7.70 1ixtA6 SER 8 HA 0.03 0.29 0.82 -0.75 4.49 4.88 1ixtA6 SER 8 HB2 0.05 0.04 0.14 -0.04 3.95 4.13 1ixtA6 SER 8 HB3 0.02 0.16 -0.03 -0.04 3.93 4.04 1ixtA6 HIS 9 H 0.06 -0.04 0.19 -0.55 8.41 8.08 1ixtA6 HIS 9 HA -0.01 0.27 0.78 -0.75 4.63 4.92 1ixtA6 HIS 9 HB2 -0.00 0.12 -0.12 -0.04 3.26 3.21 1ixtA6 HIS 9 HB3 -0.01 -0.04 0.07 -0.04 3.20 3.18 1ixtA6 HIS 9 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.83 1ixtA6 HIS 9 HE1 0.01 0.06 0.04 -0.04 7.75 7.81 1ixtA6 SER 10 H 0.07 0.09 0.19 -0.55 8.46 8.27 1ixtA6 SER 10 HA -0.06 0.28 0.75 -0.75 4.49 4.71 1ixtA6 SER 10 HB2 0.01 0.05 0.19 -0.04 3.95 4.16 1ixtA6 SER 10 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 1ixtA6 ASP 11 H -0.04 -0.01 -0.70 -0.55 8.40 7.10 1ixtA6 ASP 11 HA -0.02 0.24 0.58 -0.75 4.63 4.68 1ixtA6 ASP 11 HB2 -0.01 -0.32 0.14 -0.04 2.71 2.48 1ixtA6 ASP 11 HB3 -0.02 0.13 0.30 -0.04 2.70 3.07 1ixtA6 CYS 12 H -0.04 0.22 -1.00 -0.55 8.50 7.14 1ixtA6 CYS 12 HA -0.04 0.19 0.63 -0.75 4.58 4.61 1ixtA6 CYS 12 HB2 -0.06 0.26 -0.25 -0.04 2.97 2.87 1ixtA6 CYS 12 HB3 -0.04 -0.33 -0.09 -0.04 2.97 2.47 1ixtA6 ALA 13 H -0.02 0.00 -0.03 -0.55 8.40 7.81 1ixtA6 ALA 13 HA -0.01 0.22 0.62 -0.75 4.34 4.42 1ixtA6 ALA 13 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1ixtA6 SER 14 H 0.02 -0.02 0.07 -0.55 8.46 7.99 1ixtA6 SER 14 HA 0.04 0.34 0.94 -0.75 4.49 5.05 1ixtA6 SER 14 HB2 0.06 0.09 0.01 -0.04 3.95 4.07 1ixtA6 SER 14 HB3 0.09 -0.11 0.20 -0.04 3.93 4.07 1ixtA6 HIS 15 H 0.20 0.13 0.12 -0.55 8.41 8.32 1ixtA6 HIS 15 HA -0.01 0.26 0.63 -0.75 4.63 4.75 1ixtA6 HIS 15 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.33 1ixtA6 HIS 15 HB3 -0.01 -0.05 0.21 -0.04 3.20 3.31 1ixtA6 HIS 15 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1ixtA6 HIS 15 HE1 -0.00 0.02 -0.03 -0.04 7.75 7.70 1ixtA6 CYS 16 H 0.02 -0.03 -0.74 -0.55 8.50 7.21 1ixtA6 CYS 16 HA -0.01 0.07 0.23 -0.75 4.58 4.12 1ixtA6 CYS 16 HB2 -0.04 -0.03 -0.16 -0.04 2.97 2.70 1ixtA6 CYS 16 HB3 -0.04 0.04 -0.15 -0.04 2.97 2.78 1ixtA6 ILE 17 H -0.06 0.75 0.15 -0.55 8.25 8.55 1ixtA6 ILE 17 HA -0.21 0.25 0.93 -0.75 4.18 4.38 1ixtA6 ILE 17 HB -0.17 0.05 -0.02 -0.04 1.89 1.70 1ixtA6 ILE 17 HG12 -0.01 -0.14 0.09 -0.04 1.49 1.39 1ixtA6 ILE 17 HG13 -0.06 0.14 0.13 -0.04 1.21 1.38 1ixtA6 ILE 17 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1ixtA6 ILE 17 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1ixtA6 CYS 18 H -0.55 0.24 0.18 -0.55 8.50 7.82 1ixtA6 CYS 18 HA -0.13 0.28 0.74 -0.75 4.58 4.71 1ixtA6 CYS 18 HB2 -0.13 -0.18 0.04 -0.04 2.97 2.66 1ixtA6 CYS 18 HB3 -0.25 -0.10 0.36 -0.04 2.97 2.94 1ixtA6 THR 19 H -0.12 0.30 0.07 -0.55 8.28 7.98 1ixtA6 THR 19 HA 0.05 0.19 0.80 -0.75 4.39 4.68 1ixtA6 THR 19 HB 0.01 0.03 -0.10 -0.04 4.32 4.21 1ixtA6 THR 19 HG23 -0.27 -0.04 -0.06 -0.04 1.22 0.81 1ixtA6 PHE 20 H 0.27 0.10 0.11 -0.55 8.34 8.27 1ixtA6 PHE 20 HA 0.01 0.10 0.38 -0.75 4.62 4.35 1ixtA6 PHE 20 HB2 0.01 0.02 0.08 -0.04 3.15 3.21 1ixtA6 PHE 20 HB3 0.01 -0.01 0.12 -0.04 3.06 3.14 1ixtA6 PHE 20 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 1ixtA6 PHE 20 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 1ixtA6 PHE 20 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1ixtA6 ARG 21 H -0.77 -0.06 -0.40 -0.55 8.46 6.68 1ixtA6 ARG 21 HA -0.24 0.18 0.75 -0.75 4.34 4.28 1ixtA6 ARG 21 HB2 -0.35 0.02 0.04 -0.04 1.90 1.56 1ixtA6 ARG 21 HB3 -1.17 -0.06 -0.03 -0.04 1.80 0.49 1ixtA6 ARG 21 HG2 -0.33 -0.08 -0.43 -0.04 1.67 0.80 1ixtA6 ARG 21 HG3 -0.20 -0.06 -0.24 -0.04 1.67 1.13 1ixtA6 ARG 21 HD2 -0.23 -0.06 -0.10 -0.04 3.22 2.79 1ixtA6 ARG 21 HD3 -0.13 0.25 -0.01 -0.04 3.22 3.28 1ixtA6 GLY 22 H -0.12 0.12 0.14 -0.55 8.43 8.02 1ixtA6 GLY 22 HA2 -0.07 -0.02 0.46 -0.51 4.01 3.88 1ixtA6 GLY 22 HA3 -0.07 0.33 0.75 -0.51 4.01 4.51 1ixtA6 CYS 23 H -0.10 0.33 0.01 -0.55 8.50 8.19 1ixtA6 CYS 23 HA -0.11 0.25 0.59 -0.75 4.58 4.55 1ixtA6 CYS 23 HB2 -0.06 -0.16 -0.35 -0.04 2.97 2.36 1ixtA6 CYS 23 HB3 -0.06 -0.07 -0.11 -0.04 2.97 2.69 1ixtA6 GLY 24 H -0.08 0.28 0.14 -0.55 8.43 8.22 1ixtA6 GLY 24 HA2 -0.05 0.16 0.46 -0.51 4.01 4.08 1ixtA6 GLY 24 HA3 -0.08 0.10 0.38 -0.51 4.01 3.90 1ixtA6 ALA 25 H -0.01 0.29 0.10 -0.55 8.40 8.22 1ixtA6 ALA 25 HA 0.02 0.16 0.59 -0.75 4.34 4.35 1ixtA6 ALA 25 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 1ixtA6 VAL 26 H 0.02 0.29 0.32 -0.55 8.24 8.32 1ixtA6 VAL 26 HA 0.03 0.15 0.56 -0.75 4.13 4.12 1ixtA6 VAL 26 HB 0.02 0.02 0.11 -0.04 2.12 2.23 1ixtA6 VAL 26 HG13 0.03 0.01 -0.08 -0.04 0.97 0.90 1ixtA6 VAL 26 HG23 0.04 -0.00 0.06 -0.04 0.95 1.02 1ixtA6 ASN 27 H 0.05 0.08 -0.16 -0.55 8.53 7.95 1ixtA6 ASN 27 HA 0.04 0.20 0.43 -0.75 4.76 4.67 1ixtA6 ASN 27 HB2 0.11 -0.02 0.08 -0.04 2.88 3.01 1ixtA6 ASN 27 HB3 0.05 0.02 0.05 -0.04 2.79 2.86 1ixtA6 ASN 27 HD21 0.13 -0.01 0.01 -0.04 7.03 7.12 1ixtA6 ASN 27 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77