============================================================================= 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 3.892 -4.087 5.605 -99.200 -91.000 HIS 15 0.900 1.689 -10.112 -1.962 -99.200 -91.000 PHE 20 1.000 6.829 6.404 -3.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA14 SER 1 HA -0.00 -0.14 0.16 -0.75 4.49 3.75 1ixtA14 SER 1 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1ixtA14 SER 1 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.88 1ixtA14 CYS 2 H -0.01 0.01 0.04 -0.55 8.50 7.99 1ixtA14 CYS 2 HA -0.03 -0.21 0.36 -0.75 4.58 3.95 1ixtA14 CYS 2 HB2 -0.02 0.29 0.18 -0.04 2.97 3.38 1ixtA14 CYS 2 HB3 -0.04 0.03 0.07 -0.04 2.97 2.98 1ixtA14 ASN 3 H -0.03 -0.05 0.04 -0.55 8.53 7.94 1ixtA14 ASN 3 HA -0.03 0.19 0.53 -0.75 4.76 4.69 1ixtA14 ASN 3 HB2 -0.02 0.10 -0.46 -0.04 2.88 2.47 1ixtA14 ASN 3 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.81 1ixtA14 ASN 3 HD21 -0.01 0.05 -0.02 -0.04 7.03 7.01 1ixtA14 ASN 3 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 1ixtA14 ASN 4 H -0.04 0.19 0.24 -0.55 8.53 8.37 1ixtA14 ASN 4 HA -0.02 0.21 0.84 -0.75 4.76 5.03 1ixtA14 ASN 4 HB2 -0.02 0.12 -0.02 -0.04 2.88 2.92 1ixtA14 ASN 4 HB3 -0.02 0.07 -0.10 -0.04 2.79 2.71 1ixtA14 ASN 4 HD21 -0.02 -0.26 0.05 -0.04 7.03 6.76 1ixtA14 ASN 4 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1ixtA14 SER 5 H -0.02 0.16 0.12 -0.55 8.46 8.18 1ixtA14 SER 5 HA -0.03 -0.04 0.60 -0.75 4.49 4.27 1ixtA14 SER 5 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1ixtA14 SER 5 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1ixtA14 CYS 6 H -0.04 0.10 0.09 -0.55 8.50 8.09 1ixtA14 CYS 6 HA -0.03 0.27 0.58 -0.75 4.58 4.65 1ixtA14 CYS 6 HB2 -0.05 -0.32 -0.18 -0.04 2.97 2.38 1ixtA14 CYS 6 HB3 -0.07 0.08 -0.26 -0.04 2.97 2.68 1ixtA14 GLN 7 H -0.01 -0.03 0.15 -0.55 8.47 8.04 1ixtA14 GLN 7 HA -0.00 0.28 0.88 -0.75 4.36 4.76 1ixtA14 GLN 7 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 1ixtA14 GLN 7 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1ixtA14 GLN 7 HG2 0.00 -0.01 0.07 -0.04 2.40 2.42 1ixtA14 GLN 7 HG3 -0.00 0.07 0.03 -0.04 2.39 2.45 1ixtA14 GLN 7 HE21 -0.00 0.05 -0.10 -0.04 6.97 6.88 1ixtA14 GLN 7 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1ixtA14 SER 8 H -0.00 -0.18 -0.02 -0.55 8.46 7.71 1ixtA14 SER 8 HA 0.03 0.30 0.83 -0.75 4.49 4.89 1ixtA14 SER 8 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 1ixtA14 SER 8 HB3 0.02 0.17 -0.07 -0.04 3.93 4.00 1ixtA14 HIS 9 H 0.06 -0.05 0.17 -0.55 8.41 8.06 1ixtA14 HIS 9 HA -0.02 0.15 0.63 -0.75 4.63 4.63 1ixtA14 HIS 9 HB2 -0.01 0.11 -0.18 -0.04 3.26 3.14 1ixtA14 HIS 9 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.17 1ixtA14 HIS 9 HD2 -0.02 0.08 0.09 -0.04 6.97 7.07 1ixtA14 HIS 9 HE1 -0.06 0.03 0.01 -0.04 7.75 7.68 1ixtA14 SER 10 H 0.10 0.09 0.18 -0.55 8.46 8.29 1ixtA14 SER 10 HA 0.05 0.28 0.67 -0.75 4.49 4.75 1ixtA14 SER 10 HB2 0.03 0.06 0.15 -0.04 3.95 4.15 1ixtA14 SER 10 HB3 0.06 0.09 0.14 -0.04 3.93 4.18 1ixtA14 ASP 11 H -0.01 -0.09 -0.69 -0.55 8.40 7.07 1ixtA14 ASP 11 HA -0.00 0.27 0.58 -0.75 4.63 4.72 1ixtA14 ASP 11 HB2 -0.01 -0.32 0.12 -0.04 2.71 2.46 1ixtA14 ASP 11 HB3 -0.02 0.12 0.28 -0.04 2.70 3.04 1ixtA14 CYS 12 H -0.01 0.24 -0.99 -0.55 8.50 7.19 1ixtA14 CYS 12 HA -0.03 0.17 0.67 -0.75 4.58 4.63 1ixtA14 CYS 12 HB2 -0.04 0.21 -0.11 -0.04 2.97 2.99 1ixtA14 CYS 12 HB3 -0.04 -0.33 -0.03 -0.04 2.97 2.53 1ixtA14 ALA 13 H -0.02 -0.01 0.06 -0.55 8.40 7.88 1ixtA14 ALA 13 HA -0.00 0.22 0.62 -0.75 4.34 4.43 1ixtA14 ALA 13 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1ixtA14 SER 14 H 0.01 -0.11 -0.04 -0.55 8.46 7.77 1ixtA14 SER 14 HA 0.03 0.32 0.81 -0.75 4.49 4.90 1ixtA14 SER 14 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 1ixtA14 SER 14 HB3 0.05 -0.41 0.21 -0.04 3.93 3.74 1ixtA14 HIS 15 H 0.11 0.18 0.06 -0.55 8.41 8.21 1ixtA14 HIS 15 HA 0.00 0.23 0.60 -0.75 4.63 4.70 1ixtA14 HIS 15 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.32 1ixtA14 HIS 15 HB3 -0.01 0.05 0.20 -0.04 3.20 3.41 1ixtA14 HIS 15 HD2 0.01 0.04 -0.05 -0.04 6.97 6.93 1ixtA14 HIS 15 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1ixtA14 CYS 16 H 0.01 0.13 -1.02 -0.55 8.50 7.07 1ixtA14 CYS 16 HA -0.05 0.10 0.13 -0.75 4.58 4.00 1ixtA14 CYS 16 HB2 -0.06 0.02 -0.21 -0.04 2.97 2.68 1ixtA14 CYS 16 HB3 -0.06 0.02 -0.45 -0.04 2.97 2.43 1ixtA14 ILE 17 H -0.12 0.75 0.18 -0.55 8.25 8.51 1ixtA14 ILE 17 HA -0.33 0.24 0.93 -0.75 4.18 4.27 1ixtA14 ILE 17 HB -0.19 0.01 0.11 -0.04 1.89 1.78 1ixtA14 ILE 17 HG12 -0.09 -0.12 0.09 -0.04 1.49 1.33 1ixtA14 ILE 17 HG13 -0.13 0.04 0.03 -0.04 1.21 1.11 1ixtA14 ILE 17 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1ixtA14 ILE 17 HD13 -0.06 0.02 -0.10 -0.04 0.88 0.69 1ixtA14 CYS 18 H -0.43 0.12 0.18 -0.55 8.50 7.82 1ixtA14 CYS 18 HA -0.14 0.25 0.61 -0.75 4.58 4.55 1ixtA14 CYS 18 HB2 -0.16 -0.04 0.23 -0.04 2.97 2.96 1ixtA14 CYS 18 HB3 -0.07 0.04 0.01 -0.04 2.97 2.91 1ixtA14 THR 19 H -0.14 0.67 0.32 -0.55 8.28 8.58 1ixtA14 THR 19 HA -0.10 0.22 0.79 -0.75 4.39 4.54 1ixtA14 THR 19 HB -0.75 -0.21 -0.00 -0.04 4.32 3.31 1ixtA14 THR 19 HG23 -0.20 0.03 -0.06 -0.04 1.22 0.95 1ixtA14 PHE 20 H -0.38 0.21 0.11 -0.55 8.34 7.74 1ixtA14 PHE 20 HA -0.01 0.13 0.40 -0.75 4.62 4.39 1ixtA14 PHE 20 HB2 -0.01 0.05 0.08 -0.04 3.15 3.23 1ixtA14 PHE 20 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 1ixtA14 PHE 20 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.18 1ixtA14 PHE 20 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.34 1ixtA14 PHE 20 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1ixtA14 ARG 21 H -0.52 -0.01 -0.64 -0.55 8.46 6.74 1ixtA14 ARG 21 HA -0.00 0.24 0.74 -0.75 4.34 4.55 1ixtA14 ARG 21 HB2 -0.06 0.06 0.07 -0.04 1.90 1.92 1ixtA14 ARG 21 HB3 -0.17 -0.02 -0.08 -0.04 1.80 1.49 1ixtA14 ARG 21 HG2 -0.25 -0.06 -0.58 -0.04 1.67 0.75 1ixtA14 ARG 21 HG3 -0.14 0.11 -0.17 -0.04 1.67 1.43 1ixtA14 ARG 21 HD2 -0.81 -0.12 -0.14 -0.04 3.22 2.12 1ixtA14 ARG 21 HD3 -0.27 0.02 -0.15 -0.04 3.22 2.78 1ixtA14 GLY 22 H -0.10 0.46 -0.46 -0.55 8.43 7.79 1ixtA14 GLY 22 HA2 -0.05 -0.01 0.41 -0.51 4.01 3.85 1ixtA14 GLY 22 HA3 -0.05 0.17 0.59 -0.51 4.01 4.20 1ixtA14 CYS 23 H -0.08 0.34 0.09 -0.55 8.50 8.30 1ixtA14 CYS 23 HA -0.12 0.32 0.87 -0.75 4.58 4.90 1ixtA14 CYS 23 HB2 -0.05 0.12 0.19 -0.04 2.97 3.19 1ixtA14 CYS 23 HB3 -0.06 -0.23 -0.07 -0.04 2.97 2.56 1ixtA14 GLY 24 H -0.13 0.66 0.18 -0.55 8.43 8.59 1ixtA14 GLY 24 HA2 -0.07 0.21 0.80 -0.51 4.01 4.43 1ixtA14 GLY 24 HA3 -0.13 0.08 0.19 -0.51 4.01 3.65 1ixtA14 ALA 25 H -0.04 0.23 0.09 -0.55 8.40 8.14 1ixtA14 ALA 25 HA -0.03 0.19 0.64 -0.75 4.34 4.38 1ixtA14 ALA 25 HB3 0.02 0.02 -0.03 -0.04 1.41 1.37 1ixtA14 VAL 26 H -0.05 0.23 0.28 -0.55 8.24 8.15 1ixtA14 VAL 26 HA -0.02 0.11 0.49 -0.75 4.13 3.95 1ixtA14 VAL 26 HB -0.04 0.01 0.11 -0.04 2.12 2.15 1ixtA14 VAL 26 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.89 1ixtA14 VAL 26 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93 1ixtA14 ASN 27 H 0.02 0.20 -0.14 -0.55 8.53 8.05 1ixtA14 ASN 27 HA 0.03 0.20 0.30 -0.75 4.76 4.54 1ixtA14 ASN 27 HB2 0.04 0.03 0.05 -0.04 2.88 2.95 1ixtA14 ASN 27 HB3 0.02 0.08 -0.34 -0.04 2.79 2.52 1ixtA14 ASN 27 HD21 0.06 0.02 0.01 -0.04 7.03 7.09 1ixtA14 ASN 27 HD22 0.13 -0.00 0.00 -0.04 7.74 7.82