============================================================================= 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 4.781 -3.118 6.921 -99.200 -91.000 HIS 15 0.900 -0.673 -10.243 -4.124 -99.200 -91.000 PHE 20 1.000 6.974 6.446 -3.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA4 SER 1 HA 0.00 -0.05 0.17 -0.75 4.49 3.86 1ixtA4 SER 1 HB2 -0.00 0.01 -0.15 -0.04 3.95 3.76 1ixtA4 SER 1 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 1ixtA4 CYS 2 H -0.00 0.20 0.08 -0.55 8.50 8.22 1ixtA4 CYS 2 HA -0.00 0.10 0.94 -0.75 4.58 4.86 1ixtA4 CYS 2 HB2 -0.01 -0.09 0.25 -0.04 2.97 3.07 1ixtA4 CYS 2 HB3 -0.02 0.10 -0.16 -0.04 2.97 2.85 1ixtA4 ASN 3 H -0.01 0.08 0.06 -0.55 8.53 8.11 1ixtA4 ASN 3 HA -0.02 0.23 0.62 -0.75 4.76 4.84 1ixtA4 ASN 3 HB2 -0.00 0.02 0.23 -0.04 2.88 3.08 1ixtA4 ASN 3 HB3 -0.01 0.09 -0.01 -0.04 2.79 2.82 1ixtA4 ASN 3 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1ixtA4 ASN 3 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 1ixtA4 ASN 4 H -0.02 0.13 0.16 -0.55 8.53 8.25 1ixtA4 ASN 4 HA -0.01 0.29 0.96 -0.75 4.76 5.25 1ixtA4 ASN 4 HB2 -0.01 -0.07 0.20 -0.04 2.88 2.96 1ixtA4 ASN 4 HB3 -0.01 0.05 0.01 -0.04 2.79 2.81 1ixtA4 ASN 4 HD21 -0.01 -0.17 -0.01 -0.04 7.03 6.80 1ixtA4 ASN 4 HD22 -0.01 -0.22 0.09 -0.04 7.74 7.56 1ixtA4 SER 5 H -0.01 0.24 0.12 -0.55 8.46 8.27 1ixtA4 SER 5 HA -0.02 -0.03 0.85 -0.75 4.49 4.52 1ixtA4 SER 5 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1ixtA4 SER 5 HB3 -0.01 0.07 0.00 -0.04 3.93 3.95 1ixtA4 CYS 6 H -0.03 0.20 -0.04 -0.55 8.50 8.08 1ixtA4 CYS 6 HA -0.02 0.29 0.73 -0.75 4.58 4.83 1ixtA4 CYS 6 HB2 -0.04 -0.32 -0.19 -0.04 2.97 2.38 1ixtA4 CYS 6 HB3 -0.05 0.05 -0.32 -0.04 2.97 2.61 1ixtA4 GLN 7 H -0.01 0.05 0.16 -0.55 8.47 8.12 1ixtA4 GLN 7 HA -0.00 0.28 0.88 -0.75 4.36 4.76 1ixtA4 GLN 7 HB2 -0.00 0.01 0.03 -0.04 2.15 2.16 1ixtA4 GLN 7 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.97 1ixtA4 GLN 7 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 1ixtA4 GLN 7 HG3 0.00 0.03 0.11 -0.04 2.39 2.49 1ixtA4 GLN 7 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.95 1ixtA4 GLN 7 HE22 -0.00 -0.01 -0.12 -0.04 7.69 7.52 1ixtA4 SER 8 H 0.00 -0.15 -0.07 -0.55 8.46 7.69 1ixtA4 SER 8 HA 0.03 0.31 0.85 -0.75 4.49 4.92 1ixtA4 SER 8 HB2 0.05 0.06 0.08 -0.04 3.95 4.09 1ixtA4 SER 8 HB3 0.02 0.16 -0.07 -0.04 3.93 4.00 1ixtA4 HIS 9 H 0.07 -0.03 0.14 -0.55 8.41 8.05 1ixtA4 HIS 9 HA -0.01 0.17 0.64 -0.75 4.63 4.68 1ixtA4 HIS 9 HB2 -0.01 0.10 -0.21 -0.04 3.26 3.10 1ixtA4 HIS 9 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.18 1ixtA4 HIS 9 HD2 -0.01 0.01 -0.13 -0.04 6.97 6.79 1ixtA4 HIS 9 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 1ixtA4 SER 10 H 0.11 0.14 0.16 -0.55 8.46 8.32 1ixtA4 SER 10 HA 0.06 0.27 0.66 -0.75 4.49 4.73 1ixtA4 SER 10 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 1ixtA4 SER 10 HB3 0.02 0.10 0.15 -0.04 3.93 4.16 1ixtA4 ASP 11 H 0.02 -0.06 -0.67 -0.55 8.40 7.14 1ixtA4 ASP 11 HA 0.00 0.28 0.59 -0.75 4.63 4.75 1ixtA4 ASP 11 HB2 0.00 -0.31 0.14 -0.04 2.71 2.51 1ixtA4 ASP 11 HB3 -0.01 0.04 0.30 -0.04 2.70 3.00 1ixtA4 CYS 12 H -0.00 0.21 -1.04 -0.55 8.50 7.12 1ixtA4 CYS 12 HA -0.02 0.15 0.61 -0.75 4.58 4.57 1ixtA4 CYS 12 HB2 -0.01 0.22 -0.23 -0.04 2.97 2.91 1ixtA4 CYS 12 HB3 -0.02 -0.32 -0.13 -0.04 2.97 2.47 1ixtA4 ALA 13 H -0.01 -0.02 -0.01 -0.55 8.40 7.81 1ixtA4 ALA 13 HA -0.01 0.20 0.56 -0.75 4.34 4.33 1ixtA4 ALA 13 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 1ixtA4 SER 14 H 0.00 -0.09 0.03 -0.55 8.46 7.86 1ixtA4 SER 14 HA -0.07 0.30 0.80 -0.75 4.49 4.77 1ixtA4 SER 14 HB2 -0.03 0.14 -0.07 -0.04 3.95 3.95 1ixtA4 SER 14 HB3 0.03 -0.08 0.10 -0.04 3.93 3.94 1ixtA4 HIS 15 H 0.09 0.17 0.11 -0.55 8.41 8.24 1ixtA4 HIS 15 HA -0.00 0.24 0.61 -0.75 4.63 4.73 1ixtA4 HIS 15 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 1ixtA4 HIS 15 HB3 -0.01 -0.07 0.18 -0.04 3.20 3.26 1ixtA4 HIS 15 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.94 1ixtA4 HIS 15 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 1ixtA4 CYS 16 H 0.02 -0.11 -0.55 -0.55 8.50 7.32 1ixtA4 CYS 16 HA 0.00 0.10 0.07 -0.75 4.58 4.01 1ixtA4 CYS 16 HB2 -0.02 -0.05 -0.21 -0.04 2.97 2.66 1ixtA4 CYS 16 HB3 -0.02 0.01 -0.44 -0.04 2.97 2.48 1ixtA4 ILE 17 H -0.05 0.77 0.18 -0.55 8.25 8.61 1ixtA4 ILE 17 HA -0.05 0.24 0.86 -0.75 4.18 4.47 1ixtA4 ILE 17 HB -0.10 0.02 0.08 -0.04 1.89 1.85 1ixtA4 ILE 17 HG12 -0.02 -0.14 0.04 -0.04 1.49 1.33 1ixtA4 ILE 17 HG13 -0.07 0.19 0.08 -0.04 1.21 1.36 1ixtA4 ILE 17 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 1ixtA4 ILE 17 HD13 -0.07 0.03 -0.11 -0.04 0.88 0.69 1ixtA4 CYS 18 H -0.29 0.15 0.16 -0.55 8.50 7.98 1ixtA4 CYS 18 HA -0.13 0.17 0.54 -0.75 4.58 4.40 1ixtA4 CYS 18 HB2 -0.45 -0.04 0.23 -0.04 2.97 2.66 1ixtA4 CYS 18 HB3 -0.17 0.05 -0.01 -0.04 2.97 2.80 1ixtA4 THR 19 H -0.14 0.55 0.26 -0.55 8.28 8.41 1ixtA4 THR 19 HA -0.18 0.22 0.76 -0.75 4.39 4.44 1ixtA4 THR 19 HB -0.70 -0.20 -0.05 -0.04 4.32 3.33 1ixtA4 THR 19 HG23 -0.31 0.05 -0.09 -0.04 1.22 0.83 1ixtA4 PHE 20 H -0.61 0.21 0.11 -0.55 8.34 7.50 1ixtA4 PHE 20 HA -0.01 0.13 0.43 -0.75 4.62 4.41 1ixtA4 PHE 20 HB2 -0.01 0.05 0.10 -0.04 3.15 3.25 1ixtA4 PHE 20 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 1ixtA4 PHE 20 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.12 1ixtA4 PHE 20 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 1ixtA4 PHE 20 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1ixtA4 ARG 21 H -0.41 -0.03 -0.71 -0.55 8.46 6.76 1ixtA4 ARG 21 HA 0.07 0.24 0.76 -0.75 4.34 4.65 1ixtA4 ARG 21 HB2 0.00 0.06 0.10 -0.04 1.90 2.02 1ixtA4 ARG 21 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.63 1ixtA4 ARG 21 HG2 -0.20 -0.05 -0.55 -0.04 1.67 0.83 1ixtA4 ARG 21 HG3 -0.10 0.10 -0.16 -0.04 1.67 1.47 1ixtA4 ARG 21 HD2 -0.78 -0.09 -0.11 -0.04 3.22 2.21 1ixtA4 ARG 21 HD3 -0.30 -0.02 -0.18 -0.04 3.22 2.68 1ixtA4 GLY 22 H -0.06 0.37 -0.43 -0.55 8.43 7.77 1ixtA4 GLY 22 HA2 -0.03 -0.03 0.46 -0.51 4.01 3.90 1ixtA4 GLY 22 HA3 -0.03 0.50 0.94 -0.51 4.01 4.90 1ixtA4 CYS 23 H -0.05 0.73 0.05 -0.55 8.50 8.68 1ixtA4 CYS 23 HA -0.08 0.33 0.76 -0.75 4.58 4.84 1ixtA4 CYS 23 HB2 -0.03 -0.11 -0.28 -0.04 2.97 2.50 1ixtA4 CYS 23 HB3 -0.03 -0.14 -0.19 -0.04 2.97 2.56 1ixtA4 GLY 24 H -0.09 0.63 0.14 -0.55 8.43 8.56 1ixtA4 GLY 24 HA2 -0.05 0.13 0.73 -0.51 4.01 4.32 1ixtA4 GLY 24 HA3 -0.10 0.11 0.19 -0.51 4.01 3.71 1ixtA4 ALA 25 H -0.02 0.17 0.11 -0.55 8.40 8.11 1ixtA4 ALA 25 HA 0.02 0.32 0.60 -0.75 4.34 4.53 1ixtA4 ALA 25 HB3 0.02 0.01 -0.01 -0.04 1.41 1.38 1ixtA4 VAL 26 H 0.02 0.33 0.26 -0.55 8.24 8.30 1ixtA4 VAL 26 HA -0.01 0.11 0.41 -0.75 4.13 3.88 1ixtA4 VAL 26 HB 0.02 0.02 -0.08 -0.04 2.12 2.04 1ixtA4 VAL 26 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1ixtA4 VAL 26 HG23 0.03 0.00 0.10 -0.04 0.95 1.04 1ixtA4 ASN 27 H 0.01 0.04 -0.24 -0.55 8.53 7.79 1ixtA4 ASN 27 HA -0.01 0.23 0.54 -0.75 4.76 4.77 1ixtA4 ASN 27 HB2 -0.05 0.03 0.03 -0.04 2.88 2.86 1ixtA4 ASN 27 HB3 -0.01 0.04 -0.00 -0.04 2.79 2.77 1ixtA4 ASN 27 HD21 0.01 0.03 -0.01 -0.04 7.03 7.03 1ixtA4 ASN 27 HD22 0.10 0.01 0.03 -0.04 7.74 7.84