============================================================================= 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 4.969 -2.623 6.579 -99.200 -91.000 HIS 15 0.900 -0.462 -10.792 -1.813 -99.200 -91.000 PHE 20 1.000 6.437 6.309 -3.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA15 SER 1 HA -0.01 -0.03 0.18 -0.75 4.49 3.88 1ixtA15 SER 1 HB2 -0.01 -0.03 -0.13 -0.04 3.95 3.74 1ixtA15 SER 1 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 1ixtA15 CYS 2 H -0.01 0.21 0.03 -0.55 8.50 8.18 1ixtA15 CYS 2 HA -0.02 0.10 0.88 -0.75 4.58 4.79 1ixtA15 CYS 2 HB2 -0.03 -0.03 0.20 -0.04 2.97 3.08 1ixtA15 CYS 2 HB3 -0.04 0.09 -0.09 -0.04 2.97 2.89 1ixtA15 ASN 3 H -0.02 0.17 -0.06 -0.55 8.53 8.08 1ixtA15 ASN 3 HA -0.04 0.25 0.90 -0.75 4.76 5.12 1ixtA15 ASN 3 HB2 -0.02 0.03 0.21 -0.04 2.88 3.07 1ixtA15 ASN 3 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 1ixtA15 ASN 3 HD21 -0.01 0.02 0.12 -0.04 7.03 7.13 1ixtA15 ASN 3 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1ixtA15 ASN 4 H -0.04 0.15 -0.10 -0.55 8.53 8.00 1ixtA15 ASN 4 HA -0.02 0.27 0.76 -0.75 4.76 5.02 1ixtA15 ASN 4 HB2 -0.03 -0.09 0.01 -0.04 2.88 2.73 1ixtA15 ASN 4 HB3 -0.04 -0.01 -0.07 -0.04 2.79 2.64 1ixtA15 ASN 4 HD21 -0.01 0.09 -0.03 -0.04 7.03 7.03 1ixtA15 ASN 4 HD22 -0.02 0.03 0.00 -0.04 7.74 7.72 1ixtA15 SER 5 H -0.03 0.23 -0.07 -0.55 8.46 8.05 1ixtA15 SER 5 HA -0.04 -0.09 0.59 -0.75 4.49 4.19 1ixtA15 SER 5 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 1ixtA15 SER 5 HB3 -0.02 0.08 0.04 -0.04 3.93 3.99 1ixtA15 CYS 6 H -0.05 0.59 -0.01 -0.55 8.50 8.48 1ixtA15 CYS 6 HA -0.03 0.32 0.66 -0.75 4.58 4.78 1ixtA15 CYS 6 HB2 -0.04 -0.40 -0.16 -0.04 2.97 2.33 1ixtA15 CYS 6 HB3 -0.06 -0.00 -0.30 -0.04 2.97 2.56 1ixtA15 GLN 7 H -0.01 -0.04 0.19 -0.55 8.47 8.07 1ixtA15 GLN 7 HA -0.00 0.29 0.88 -0.75 4.36 4.77 1ixtA15 GLN 7 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 1ixtA15 GLN 7 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 1ixtA15 GLN 7 HG2 0.00 0.06 0.12 -0.04 2.40 2.54 1ixtA15 GLN 7 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.36 1ixtA15 GLN 7 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1ixtA15 GLN 7 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1ixtA15 SER 8 H 0.01 -0.20 0.01 -0.55 8.46 7.74 1ixtA15 SER 8 HA 0.03 0.32 0.93 -0.75 4.49 5.02 1ixtA15 SER 8 HB2 0.04 0.07 0.09 -0.04 3.95 4.11 1ixtA15 SER 8 HB3 0.02 0.14 -0.03 -0.04 3.93 4.02 1ixtA15 HIS 9 H 0.06 -0.07 0.18 -0.55 8.41 8.03 1ixtA15 HIS 9 HA -0.02 0.20 0.66 -0.75 4.63 4.71 1ixtA15 HIS 9 HB2 -0.01 0.10 -0.20 -0.04 3.26 3.11 1ixtA15 HIS 9 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 1ixtA15 HIS 9 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.84 1ixtA15 HIS 9 HE1 -0.01 0.06 0.06 -0.04 7.75 7.82 1ixtA15 SER 10 H 0.07 0.10 0.18 -0.55 8.46 8.26 1ixtA15 SER 10 HA -0.05 0.32 0.85 -0.75 4.49 4.84 1ixtA15 SER 10 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 1ixtA15 SER 10 HB3 -0.02 0.10 0.19 -0.04 3.93 4.17 1ixtA15 ASP 11 H -0.02 -0.05 -0.46 -0.55 8.40 7.33 1ixtA15 ASP 11 HA -0.01 0.28 0.63 -0.75 4.63 4.77 1ixtA15 ASP 11 HB2 -0.01 -0.34 0.19 -0.04 2.71 2.51 1ixtA15 ASP 11 HB3 -0.02 0.09 0.36 -0.04 2.70 3.09 1ixtA15 CYS 12 H -0.04 0.29 -0.91 -0.55 8.50 7.30 1ixtA15 CYS 12 HA -0.04 0.08 0.60 -0.75 4.58 4.47 1ixtA15 CYS 12 HB2 -0.06 0.25 -0.17 -0.04 2.97 2.95 1ixtA15 CYS 12 HB3 -0.04 -0.28 -0.13 -0.04 2.97 2.47 1ixtA15 ALA 13 H -0.02 -0.05 -0.02 -0.55 8.40 7.76 1ixtA15 ALA 13 HA -0.01 0.20 0.62 -0.75 4.34 4.40 1ixtA15 ALA 13 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1ixtA15 SER 14 H 0.01 -0.00 0.05 -0.55 8.46 7.97 1ixtA15 SER 14 HA 0.07 0.26 0.66 -0.75 4.49 4.72 1ixtA15 SER 14 HB2 0.06 -0.29 0.21 -0.04 3.95 3.89 1ixtA15 SER 14 HB3 0.04 0.11 0.12 -0.04 3.93 4.16 1ixtA15 HIS 15 H 0.16 0.18 0.05 -0.55 8.41 8.25 1ixtA15 HIS 15 HA -0.02 0.28 0.63 -0.75 4.63 4.76 1ixtA15 HIS 15 HB2 -0.01 0.00 0.14 -0.04 3.26 3.35 1ixtA15 HIS 15 HB3 -0.01 -0.04 0.22 -0.04 3.20 3.32 1ixtA15 HIS 15 HD2 -0.01 -0.06 -0.19 -0.04 6.97 6.66 1ixtA15 HIS 15 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1ixtA15 CYS 16 H 0.01 0.22 -1.10 -0.55 8.50 7.08 1ixtA15 CYS 16 HA -0.02 0.03 0.15 -0.75 4.58 3.98 1ixtA15 CYS 16 HB2 -0.05 -0.02 -0.25 -0.04 2.97 2.61 1ixtA15 CYS 16 HB3 -0.05 -0.03 -0.41 -0.04 2.97 2.44 1ixtA15 ILE 17 H -0.08 0.71 0.02 -0.55 8.25 8.35 1ixtA15 ILE 17 HA -0.19 0.27 0.91 -0.75 4.18 4.41 1ixtA15 ILE 17 HB -0.22 0.03 0.09 -0.04 1.89 1.75 1ixtA15 ILE 17 HG12 -0.05 -0.16 0.04 -0.04 1.49 1.28 1ixtA15 ILE 17 HG13 -0.09 0.17 0.03 -0.04 1.21 1.28 1ixtA15 ILE 17 HG23 -0.08 0.00 -0.18 -0.04 0.93 0.63 1ixtA15 ILE 17 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1ixtA15 CYS 18 H -0.43 0.19 0.19 -0.55 8.50 7.90 1ixtA15 CYS 18 HA -0.13 0.12 0.53 -0.75 4.58 4.35 1ixtA15 CYS 18 HB2 -0.23 -0.06 0.24 -0.04 2.97 2.88 1ixtA15 CYS 18 HB3 -0.04 0.11 -0.02 -0.04 2.97 2.98 1ixtA15 THR 19 H -0.13 0.36 0.15 -0.55 8.28 8.11 1ixtA15 THR 19 HA -0.03 0.20 0.76 -0.75 4.39 4.57 1ixtA15 THR 19 HB -0.13 0.10 -0.24 -0.04 4.32 4.00 1ixtA15 THR 19 HG23 -0.54 -0.02 -0.10 -0.04 1.22 0.52 1ixtA15 PHE 20 H -0.05 0.13 0.12 -0.55 8.34 7.98 1ixtA15 PHE 20 HA 0.00 0.11 0.40 -0.75 4.62 4.37 1ixtA15 PHE 20 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1ixtA15 PHE 20 HB3 0.00 0.00 0.11 -0.04 3.06 3.14 1ixtA15 PHE 20 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.23 1ixtA15 PHE 20 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1ixtA15 PHE 20 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1ixtA15 ARG 21 H -0.64 -0.06 -0.48 -0.55 8.46 6.72 1ixtA15 ARG 21 HA -0.06 0.23 0.82 -0.75 4.34 4.58 1ixtA15 ARG 21 HB2 -0.12 0.02 0.07 -0.04 1.90 1.84 1ixtA15 ARG 21 HB3 -0.53 -0.03 -0.07 -0.04 1.80 1.13 1ixtA15 ARG 21 HG2 -0.37 -0.09 -0.43 -0.04 1.67 0.75 1ixtA15 ARG 21 HG3 -0.17 -0.03 -0.24 -0.04 1.67 1.19 1ixtA15 ARG 21 HD2 -0.47 -0.06 -0.09 -0.04 3.22 2.56 1ixtA15 ARG 21 HD3 -0.17 0.17 -0.07 -0.04 3.22 3.10 1ixtA15 GLY 22 H -0.07 0.14 0.10 -0.55 8.43 8.06 1ixtA15 GLY 22 HA2 -0.05 0.05 0.41 -0.51 4.01 3.92 1ixtA15 GLY 22 HA3 -0.05 0.44 0.61 -0.51 4.01 4.50 1ixtA15 CYS 23 H -0.09 0.30 -0.21 -0.55 8.50 7.95 1ixtA15 CYS 23 HA -0.11 0.30 0.51 -0.75 4.58 4.53 1ixtA15 CYS 23 HB2 -0.06 -0.23 -0.32 -0.04 2.97 2.33 1ixtA15 CYS 23 HB3 -0.06 -0.10 -0.26 -0.04 2.97 2.51 1ixtA15 GLY 24 H -0.12 0.70 0.14 -0.55 8.43 8.60 1ixtA15 GLY 24 HA2 -0.07 0.11 0.75 -0.51 4.01 4.28 1ixtA15 GLY 24 HA3 -0.13 0.10 0.26 -0.51 4.01 3.73 1ixtA15 ALA 25 H -0.03 0.14 0.10 -0.55 8.40 8.06 1ixtA15 ALA 25 HA -0.01 0.16 0.58 -0.75 4.34 4.32 1ixtA15 ALA 25 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1ixtA15 VAL 26 H 0.01 0.27 0.25 -0.55 8.24 8.21 1ixtA15 VAL 26 HA 0.01 0.16 0.54 -0.75 4.13 4.08 1ixtA15 VAL 26 HB -0.00 0.02 0.11 -0.04 2.12 2.20 1ixtA15 VAL 26 HG13 0.02 0.01 -0.03 -0.04 0.97 0.92 1ixtA15 VAL 26 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1ixtA15 ASN 27 H 0.02 0.05 -0.16 -0.55 8.53 7.89 1ixtA15 ASN 27 HA 0.02 0.25 0.59 -0.75 4.76 4.86 1ixtA15 ASN 27 HB2 0.01 0.03 0.04 -0.04 2.88 2.92 1ixtA15 ASN 27 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 1ixtA15 ASN 27 HD21 0.06 0.03 0.00 -0.04 7.03 7.09 1ixtA15 ASN 27 HD22 0.15 0.02 0.05 -0.04 7.74 7.92