============================================================================= 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 3.611 -4.018 5.614 -99.200 -91.000 HIS 15 0.900 0.110 -10.782 -2.608 -99.200 -91.000 PHE 20 1.000 6.843 6.508 -3.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA17 SER 1 HA -0.00 -0.06 0.20 -0.75 4.49 3.88 1ixtA17 SER 1 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 1ixtA17 SER 1 HB3 -0.00 0.02 0.00 -0.04 3.93 3.92 1ixtA17 CYS 2 H -0.01 0.21 0.06 -0.55 8.50 8.22 1ixtA17 CYS 2 HA -0.02 0.06 0.87 -0.75 4.58 4.74 1ixtA17 CYS 2 HB2 -0.02 -0.05 0.24 -0.04 2.97 3.10 1ixtA17 CYS 2 HB3 -0.04 0.10 -0.26 -0.04 2.97 2.74 1ixtA17 ASN 3 H -0.02 0.10 -0.02 -0.55 8.53 8.05 1ixtA17 ASN 3 HA -0.03 0.20 0.58 -0.75 4.76 4.76 1ixtA17 ASN 3 HB2 -0.01 -0.02 -0.31 -0.04 2.88 2.50 1ixtA17 ASN 3 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 1ixtA17 ASN 3 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 1ixtA17 ASN 3 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1ixtA17 ASN 4 H -0.03 0.25 0.22 -0.55 8.53 8.42 1ixtA17 ASN 4 HA -0.02 0.17 0.77 -0.75 4.76 4.93 1ixtA17 ASN 4 HB2 -0.02 0.11 -0.02 -0.04 2.88 2.91 1ixtA17 ASN 4 HB3 -0.01 0.07 -0.12 -0.04 2.79 2.68 1ixtA17 ASN 4 HD21 -0.02 -0.21 0.03 -0.04 7.03 6.78 1ixtA17 ASN 4 HD22 -0.02 -0.12 -0.10 -0.04 7.74 7.46 1ixtA17 SER 5 H -0.01 0.17 0.11 -0.55 8.46 8.18 1ixtA17 SER 5 HA -0.03 -0.06 0.60 -0.75 4.49 4.25 1ixtA17 SER 5 HB2 -0.01 0.02 0.08 -0.04 3.95 4.01 1ixtA17 SER 5 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 1ixtA17 CYS 6 H -0.04 0.08 0.06 -0.55 8.50 8.05 1ixtA17 CYS 6 HA -0.03 0.23 0.49 -0.75 4.58 4.52 1ixtA17 CYS 6 HB2 -0.05 -0.33 -0.18 -0.04 2.97 2.38 1ixtA17 CYS 6 HB3 -0.06 0.08 -0.28 -0.04 2.97 2.66 1ixtA17 GLN 7 H -0.01 -0.04 0.13 -0.55 8.47 8.00 1ixtA17 GLN 7 HA -0.00 0.28 0.88 -0.75 4.36 4.76 1ixtA17 GLN 7 HB2 -0.00 0.03 -0.01 -0.04 2.15 2.12 1ixtA17 GLN 7 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1ixtA17 GLN 7 HG2 0.00 0.02 0.12 -0.04 2.40 2.50 1ixtA17 GLN 7 HG3 -0.00 0.04 -0.04 -0.04 2.39 2.35 1ixtA17 GLN 7 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1ixtA17 GLN 7 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1ixtA17 SER 8 H -0.00 -0.18 -0.04 -0.55 8.46 7.70 1ixtA17 SER 8 HA 0.02 0.29 0.79 -0.75 4.49 4.84 1ixtA17 SER 8 HB2 0.04 0.05 0.09 -0.04 3.95 4.10 1ixtA17 SER 8 HB3 0.02 0.18 -0.07 -0.04 3.93 4.01 1ixtA17 HIS 9 H 0.07 -0.02 0.16 -0.55 8.41 8.08 1ixtA17 HIS 9 HA -0.02 0.15 0.64 -0.75 4.63 4.65 1ixtA17 HIS 9 HB2 -0.01 0.11 -0.17 -0.04 3.26 3.15 1ixtA17 HIS 9 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.19 1ixtA17 HIS 9 HD2 -0.01 0.06 0.07 -0.04 6.97 7.05 1ixtA17 HIS 9 HE1 -0.01 0.04 0.01 -0.04 7.75 7.74 1ixtA17 SER 10 H 0.10 0.11 0.18 -0.55 8.46 8.31 1ixtA17 SER 10 HA 0.07 0.26 0.61 -0.75 4.49 4.67 1ixtA17 SER 10 HB2 0.01 0.08 0.17 -0.04 3.95 4.16 1ixtA17 SER 10 HB3 0.03 0.09 0.14 -0.04 3.93 4.14 1ixtA17 ASP 11 H 0.01 -0.09 -0.81 -0.55 8.40 6.95 1ixtA17 ASP 11 HA -0.00 0.27 0.59 -0.75 4.63 4.72 1ixtA17 ASP 11 HB2 -0.01 -0.32 0.08 -0.04 2.71 2.42 1ixtA17 ASP 11 HB3 -0.02 0.12 0.19 -0.04 2.70 2.95 1ixtA17 CYS 12 H -0.02 0.06 -0.84 -0.55 8.50 7.15 1ixtA17 CYS 12 HA -0.03 0.14 0.57 -0.75 4.58 4.50 1ixtA17 CYS 12 HB2 -0.03 0.21 -0.08 -0.04 2.97 3.02 1ixtA17 CYS 12 HB3 -0.04 -0.29 -0.05 -0.04 2.97 2.56 1ixtA17 ALA 13 H -0.02 -0.01 0.03 -0.55 8.40 7.86 1ixtA17 ALA 13 HA -0.01 0.18 0.58 -0.75 4.34 4.33 1ixtA17 ALA 13 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1ixtA17 SER 14 H -0.00 -0.03 -0.02 -0.55 8.46 7.86 1ixtA17 SER 14 HA -0.04 0.31 0.88 -0.75 4.49 4.88 1ixtA17 SER 14 HB2 0.03 0.10 -0.09 -0.04 3.95 3.95 1ixtA17 SER 14 HB3 0.08 -0.14 0.16 -0.04 3.93 3.99 1ixtA17 HIS 15 H 0.16 0.20 0.06 -0.55 8.41 8.28 1ixtA17 HIS 15 HA 0.01 0.24 0.60 -0.75 4.63 4.72 1ixtA17 HIS 15 HB2 -0.00 0.01 0.14 -0.04 3.26 3.36 1ixtA17 HIS 15 HB3 0.00 -0.03 0.21 -0.04 3.20 3.34 1ixtA17 HIS 15 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 1ixtA17 HIS 15 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1ixtA17 CYS 16 H 0.00 0.20 -0.95 -0.55 8.50 7.20 1ixtA17 CYS 16 HA -0.01 0.08 0.25 -0.75 4.58 4.14 1ixtA17 CYS 16 HB2 -0.04 0.01 -0.19 -0.04 2.97 2.70 1ixtA17 CYS 16 HB3 -0.04 -0.03 -0.39 -0.04 2.97 2.47 1ixtA17 ILE 17 H -0.07 0.74 0.15 -0.55 8.25 8.52 1ixtA17 ILE 17 HA -0.27 0.22 0.93 -0.75 4.18 4.31 1ixtA17 ILE 17 HB -0.14 0.03 0.09 -0.04 1.89 1.84 1ixtA17 ILE 17 HG12 -0.04 -0.13 0.11 -0.04 1.49 1.38 1ixtA17 ILE 17 HG13 -0.10 0.03 0.01 -0.04 1.21 1.10 1ixtA17 ILE 17 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1ixtA17 ILE 17 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.71 1ixtA17 CYS 18 H -0.44 0.12 0.18 -0.55 8.50 7.82 1ixtA17 CYS 18 HA -0.15 0.28 0.66 -0.75 4.58 4.62 1ixtA17 CYS 18 HB2 -0.19 -0.03 0.24 -0.04 2.97 2.94 1ixtA17 CYS 18 HB3 -0.09 0.05 0.01 -0.04 2.97 2.90 1ixtA17 THR 19 H -0.14 0.67 0.29 -0.55 8.28 8.54 1ixtA17 THR 19 HA -0.11 0.22 0.76 -0.75 4.39 4.50 1ixtA17 THR 19 HB -0.79 -0.21 0.01 -0.04 4.32 3.29 1ixtA17 THR 19 HG23 -0.21 0.03 -0.05 -0.04 1.22 0.95 1ixtA17 PHE 20 H -0.41 0.21 0.11 -0.55 8.34 7.70 1ixtA17 PHE 20 HA -0.01 0.13 0.40 -0.75 4.62 4.39 1ixtA17 PHE 20 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 1ixtA17 PHE 20 HB3 -0.01 0.03 0.11 -0.04 3.06 3.16 1ixtA17 PHE 20 HD2 -0.01 0.00 0.01 -0.04 7.28 7.25 1ixtA17 PHE 20 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.31 1ixtA17 PHE 20 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1ixtA17 ARG 21 H -0.53 -0.00 -0.63 -0.55 8.46 6.75 1ixtA17 ARG 21 HA 0.02 0.23 0.69 -0.75 4.34 4.53 1ixtA17 ARG 21 HB2 -0.04 0.05 0.07 -0.04 1.90 1.93 1ixtA17 ARG 21 HB3 -0.15 -0.02 -0.07 -0.04 1.80 1.52 1ixtA17 ARG 21 HG2 -0.23 -0.04 -0.62 -0.04 1.67 0.74 1ixtA17 ARG 21 HG3 -0.13 0.10 -0.19 -0.04 1.67 1.41 1ixtA17 ARG 21 HD2 -0.91 -0.10 -0.12 -0.04 3.22 2.04 1ixtA17 ARG 21 HD3 -0.32 0.00 -0.20 -0.04 3.22 2.67 1ixtA17 GLY 22 H -0.09 0.46 -0.50 -0.55 8.43 7.75 1ixtA17 GLY 22 HA2 -0.05 0.01 0.40 -0.51 4.01 3.87 1ixtA17 GLY 22 HA3 -0.05 0.14 0.56 -0.51 4.01 4.15 1ixtA17 CYS 23 H -0.07 0.31 0.11 -0.55 8.50 8.31 1ixtA17 CYS 23 HA -0.11 0.30 0.86 -0.75 4.58 4.87 1ixtA17 CYS 23 HB2 -0.05 0.18 0.19 -0.04 2.97 3.26 1ixtA17 CYS 23 HB3 -0.05 -0.19 -0.09 -0.04 2.97 2.59 1ixtA17 GLY 24 H -0.11 0.68 0.18 -0.55 8.43 8.62 1ixtA17 GLY 24 HA2 -0.06 0.11 0.69 -0.51 4.01 4.24 1ixtA17 GLY 24 HA3 -0.11 0.10 0.19 -0.51 4.01 3.68 1ixtA17 ALA 25 H -0.03 0.18 0.10 -0.55 8.40 8.11 1ixtA17 ALA 25 HA 0.01 0.25 0.68 -0.75 4.34 4.53 1ixtA17 ALA 25 HB3 0.01 -0.02 0.00 -0.04 1.41 1.37 1ixtA17 VAL 26 H 0.01 0.25 0.28 -0.55 8.24 8.22 1ixtA17 VAL 26 HA -0.01 0.12 0.44 -0.75 4.13 3.92 1ixtA17 VAL 26 HB 0.00 0.01 0.13 -0.04 2.12 2.22 1ixtA17 VAL 26 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1ixtA17 VAL 26 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1ixtA17 ASN 27 H 0.01 0.04 -0.30 -0.55 8.53 7.72 1ixtA17 ASN 27 HA -0.00 0.28 0.70 -0.75 4.76 4.98 1ixtA17 ASN 27 HB2 -0.02 0.02 0.04 -0.04 2.88 2.87 1ixtA17 ASN 27 HB3 -0.00 0.06 -0.05 -0.04 2.79 2.76 1ixtA17 ASN 27 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1ixtA17 ASN 27 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73