============================================================================= 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 5.277 -2.543 7.387 -99.200 -91.000 HIS 15 0.900 -0.929 -8.836 -4.653 -99.200 -91.000 PHE 20 1.000 6.342 6.439 -4.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA12 SER 1 HA -0.03 0.01 0.16 -0.75 4.49 3.87 1ixtA12 SER 1 HB2 -0.05 -0.07 -0.07 -0.04 3.95 3.71 1ixtA12 SER 1 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1ixtA12 CYS 2 H -0.06 0.22 0.09 -0.55 8.50 8.20 1ixtA12 CYS 2 HA -0.09 0.03 0.68 -0.75 4.58 4.45 1ixtA12 CYS 2 HB2 -0.08 -0.10 0.27 -0.04 2.97 3.02 1ixtA12 CYS 2 HB3 -0.09 0.08 -0.11 -0.04 2.97 2.81 1ixtA12 ASN 3 H -0.06 0.15 0.07 -0.55 8.53 8.14 1ixtA12 ASN 3 HA -0.07 0.24 0.82 -0.75 4.76 5.00 1ixtA12 ASN 3 HB2 -0.05 0.05 -0.20 -0.04 2.88 2.64 1ixtA12 ASN 3 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.80 1ixtA12 ASN 3 HD21 -0.07 0.09 0.19 -0.04 7.03 7.19 1ixtA12 ASN 3 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.64 1ixtA12 ASN 4 H -0.07 0.32 0.21 -0.55 8.53 8.44 1ixtA12 ASN 4 HA -0.04 0.22 0.69 -0.75 4.76 4.88 1ixtA12 ASN 4 HB2 -0.05 -0.06 -0.21 -0.04 2.88 2.52 1ixtA12 ASN 4 HB3 -0.05 -0.05 -0.06 -0.04 2.79 2.58 1ixtA12 ASN 4 HD21 -0.03 0.08 -0.08 -0.04 7.03 6.96 1ixtA12 ASN 4 HD22 -0.02 0.11 -0.11 -0.04 7.74 7.68 1ixtA12 SER 5 H -0.03 0.23 -0.03 -0.55 8.46 8.08 1ixtA12 SER 5 HA -0.04 -0.05 0.67 -0.75 4.49 4.31 1ixtA12 SER 5 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.96 1ixtA12 SER 5 HB3 -0.02 0.06 0.04 -0.04 3.93 3.97 1ixtA12 CYS 6 H -0.04 0.25 -0.13 -0.55 8.50 8.03 1ixtA12 CYS 6 HA -0.02 0.33 0.56 -0.75 4.58 4.70 1ixtA12 CYS 6 HB2 -0.03 -0.18 -0.25 -0.04 2.97 2.47 1ixtA12 CYS 6 HB3 -0.05 0.23 -0.01 -0.04 2.97 3.09 1ixtA12 GLN 7 H -0.00 -0.00 0.21 -0.55 8.47 8.13 1ixtA12 GLN 7 HA -0.00 0.27 0.85 -0.75 4.36 4.73 1ixtA12 GLN 7 HB2 -0.00 0.05 0.03 -0.04 2.15 2.19 1ixtA12 GLN 7 HB3 0.00 -0.03 0.01 -0.04 2.02 1.97 1ixtA12 GLN 7 HG2 0.00 0.01 0.14 -0.04 2.40 2.52 1ixtA12 GLN 7 HG3 -0.00 0.05 0.01 -0.04 2.39 2.41 1ixtA12 GLN 7 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1ixtA12 GLN 7 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1ixtA12 SER 8 H 0.01 -0.17 -0.03 -0.55 8.46 7.72 1ixtA12 SER 8 HA 0.04 0.30 0.84 -0.75 4.49 4.91 1ixtA12 SER 8 HB2 0.06 0.06 0.07 -0.04 3.95 4.09 1ixtA12 SER 8 HB3 0.03 0.16 -0.05 -0.04 3.93 4.03 1ixtA12 HIS 9 H 0.08 -0.05 0.15 -0.55 8.41 8.05 1ixtA12 HIS 9 HA 0.00 0.20 0.67 -0.75 4.63 4.75 1ixtA12 HIS 9 HB2 0.00 0.08 -0.24 -0.04 3.26 3.07 1ixtA12 HIS 9 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1ixtA12 HIS 9 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.84 1ixtA12 HIS 9 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 1ixtA12 SER 10 H 0.12 0.14 0.16 -0.55 8.46 8.33 1ixtA12 SER 10 HA 0.06 0.31 0.84 -0.75 4.49 4.94 1ixtA12 SER 10 HB2 0.04 0.05 0.19 -0.04 3.95 4.19 1ixtA12 SER 10 HB3 0.06 0.10 0.15 -0.04 3.93 4.20 1ixtA12 ASP 11 H 0.02 -0.03 -0.48 -0.55 8.40 7.36 1ixtA12 ASP 11 HA 0.01 0.28 0.61 -0.75 4.63 4.77 1ixtA12 ASP 11 HB2 0.01 -0.31 0.19 -0.04 2.71 2.56 1ixtA12 ASP 11 HB3 -0.01 0.06 0.36 -0.04 2.70 3.07 1ixtA12 CYS 12 H -0.00 0.43 -0.78 -0.55 8.50 7.61 1ixtA12 CYS 12 HA -0.03 0.11 0.59 -0.75 4.58 4.50 1ixtA12 CYS 12 HB2 -0.02 0.26 -0.14 -0.04 2.97 3.03 1ixtA12 CYS 12 HB3 -0.05 -0.30 -0.09 -0.04 2.97 2.50 1ixtA12 ALA 13 H -0.05 -0.00 -0.00 -0.55 8.40 7.80 1ixtA12 ALA 13 HA -0.03 0.21 0.65 -0.75 4.34 4.42 1ixtA12 ALA 13 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1ixtA12 SER 14 H -0.08 -0.12 -0.08 -0.55 8.46 7.63 1ixtA12 SER 14 HA -0.03 0.32 0.78 -0.75 4.49 4.81 1ixtA12 SER 14 HB2 -0.11 0.12 -0.14 -0.04 3.95 3.78 1ixtA12 SER 14 HB3 -0.30 -0.05 0.03 -0.04 3.93 3.56 1ixtA12 HIS 15 H -0.47 0.19 0.04 -0.55 8.41 7.61 1ixtA12 HIS 15 HA 0.00 0.25 0.61 -0.75 4.63 4.74 1ixtA12 HIS 15 HB2 0.00 -0.01 0.21 -0.04 3.26 3.43 1ixtA12 HIS 15 HB3 0.00 0.06 0.08 -0.04 3.20 3.30 1ixtA12 HIS 15 HD2 -0.00 -0.12 0.04 -0.04 6.97 6.84 1ixtA12 HIS 15 HE1 -0.00 0.05 0.00 -0.04 7.75 7.76 1ixtA12 CYS 16 H -0.06 0.28 -1.06 -0.55 8.50 7.12 1ixtA12 CYS 16 HA -0.04 0.07 0.22 -0.75 4.58 4.08 1ixtA12 CYS 16 HB2 -0.06 -0.02 -0.29 -0.04 2.97 2.56 1ixtA12 CYS 16 HB3 -0.08 0.00 -0.50 -0.04 2.97 2.35 1ixtA12 ILE 17 H -0.04 0.78 0.12 -0.55 8.25 8.57 1ixtA12 ILE 17 HA -0.03 0.24 0.93 -0.75 4.18 4.57 1ixtA12 ILE 17 HB -0.06 0.06 0.07 -0.04 1.89 1.92 1ixtA12 ILE 17 HG12 0.01 -0.15 0.05 -0.04 1.49 1.36 1ixtA12 ILE 17 HG13 -0.03 0.20 0.11 -0.04 1.21 1.44 1ixtA12 ILE 17 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 1ixtA12 ILE 17 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 1ixtA12 CYS 18 H -0.18 0.25 0.20 -0.55 8.50 8.22 1ixtA12 CYS 18 HA -0.09 0.24 0.55 -0.75 4.58 4.53 1ixtA12 CYS 18 HB2 -0.23 -0.01 0.19 -0.04 2.97 2.87 1ixtA12 CYS 18 HB3 -0.19 0.01 0.08 -0.04 2.97 2.82 1ixtA12 THR 19 H -0.09 0.39 0.06 -0.55 8.28 8.10 1ixtA12 THR 19 HA 0.01 0.22 0.67 -0.75 4.39 4.53 1ixtA12 THR 19 HB -0.30 -0.17 0.01 -0.04 4.32 3.83 1ixtA12 THR 19 HG23 0.04 0.07 -0.06 -0.04 1.22 1.23 1ixtA12 PHE 20 H 0.30 0.21 0.10 -0.55 8.34 8.40 1ixtA12 PHE 20 HA -0.02 0.12 0.39 -0.75 4.62 4.37 1ixtA12 PHE 20 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 1ixtA12 PHE 20 HB3 -0.01 0.02 0.12 -0.04 3.06 3.15 1ixtA12 PHE 20 HD2 -0.01 0.00 -0.01 -0.04 7.28 7.22 1ixtA12 PHE 20 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1ixtA12 PHE 20 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1ixtA12 ARG 21 H -0.57 -0.02 -0.67 -0.55 8.46 6.65 1ixtA12 ARG 21 HA -0.16 0.26 0.83 -0.75 4.34 4.51 1ixtA12 ARG 21 HB2 -0.22 0.06 0.16 -0.04 1.90 1.86 1ixtA12 ARG 21 HB3 -0.59 -0.01 -0.04 -0.04 1.80 1.12 1ixtA12 ARG 21 HG2 -0.37 -0.11 -0.36 -0.04 1.67 0.79 1ixtA12 ARG 21 HG3 -0.23 0.14 -0.09 -0.04 1.67 1.44 1ixtA12 ARG 21 HD2 -0.78 -0.08 -0.10 -0.04 3.22 2.22 1ixtA12 ARG 21 HD3 -0.27 0.05 -0.06 -0.04 3.22 2.89 1ixtA12 GLY 22 H -0.10 0.40 -0.43 -0.55 8.43 7.76 1ixtA12 GLY 22 HA2 -0.06 0.03 0.46 -0.51 4.01 3.93 1ixtA12 GLY 22 HA3 -0.07 0.48 0.78 -0.51 4.01 4.69 1ixtA12 CYS 23 H -0.10 0.73 -0.02 -0.55 8.50 8.56 1ixtA12 CYS 23 HA -0.09 0.30 0.58 -0.75 4.58 4.62 1ixtA12 CYS 23 HB2 -0.06 -0.14 -0.25 -0.04 2.97 2.48 1ixtA12 CYS 23 HB3 -0.07 -0.12 -0.27 -0.04 2.97 2.48 1ixtA12 GLY 24 H -0.09 0.70 0.13 -0.55 8.43 8.62 1ixtA12 GLY 24 HA2 -0.09 0.16 0.72 -0.51 4.01 4.29 1ixtA12 GLY 24 HA3 -0.11 0.11 0.23 -0.51 4.01 3.73 1ixtA12 ALA 25 H -0.06 0.17 0.14 -0.55 8.40 8.11 1ixtA12 ALA 25 HA 0.01 0.16 0.62 -0.75 4.34 4.38 1ixtA12 ALA 25 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1ixtA12 VAL 26 H 0.05 0.25 0.26 -0.55 8.24 8.25 1ixtA12 VAL 26 HA 0.03 0.13 0.46 -0.75 4.13 4.00 1ixtA12 VAL 26 HB 0.03 0.01 0.12 -0.04 2.12 2.24 1ixtA12 VAL 26 HG13 0.04 0.00 -0.04 -0.04 0.97 0.94 1ixtA12 VAL 26 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1ixtA12 ASN 27 H 0.08 0.04 -0.23 -0.55 8.53 7.87 1ixtA12 ASN 27 HA 0.03 0.26 0.64 -0.75 4.76 4.93 1ixtA12 ASN 27 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 1ixtA12 ASN 27 HB3 0.01 0.04 -0.02 -0.04 2.79 2.77 1ixtA12 ASN 27 HD21 -0.02 0.03 -0.00 -0.04 7.03 6.99 1ixtA12 ASN 27 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70