============================================================================= 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 4.860 -2.657 6.433 -99.200 -91.000 HIS 15 0.900 -0.291 -10.573 -2.414 -99.200 -91.000 PHE 20 1.000 5.965 7.013 -4.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA2 SER 1 HA 0.00 -0.02 0.15 -0.75 4.49 3.87 1ixtA2 SER 1 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1ixtA2 SER 1 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1ixtA2 CYS 2 H -0.01 0.20 0.03 -0.55 8.50 8.18 1ixtA2 CYS 2 HA -0.01 0.12 0.73 -0.75 4.58 4.67 1ixtA2 CYS 2 HB2 -0.00 -0.05 0.04 -0.04 2.97 2.91 1ixtA2 CYS 2 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.82 1ixtA2 ASN 3 H -0.02 0.22 0.01 -0.55 8.53 8.19 1ixtA2 ASN 3 HA -0.05 0.27 0.91 -0.75 4.76 5.14 1ixtA2 ASN 3 HB2 -0.02 -0.06 -0.08 -0.04 2.88 2.68 1ixtA2 ASN 3 HB3 -0.02 0.02 0.05 -0.04 2.79 2.79 1ixtA2 ASN 3 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.96 1ixtA2 ASN 3 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 1ixtA2 ASN 4 H -0.06 0.25 0.18 -0.55 8.53 8.35 1ixtA2 ASN 4 HA -0.03 0.18 0.45 -0.75 4.76 4.60 1ixtA2 ASN 4 HB2 -0.03 0.04 -0.32 -0.04 2.88 2.53 1ixtA2 ASN 4 HB3 -0.04 -0.04 -0.17 -0.04 2.79 2.50 1ixtA2 ASN 4 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 1ixtA2 ASN 4 HD22 -0.02 0.08 0.11 -0.04 7.74 7.86 1ixtA2 SER 5 H -0.04 0.26 -0.07 -0.55 8.46 8.06 1ixtA2 SER 5 HA -0.05 -0.09 0.65 -0.75 4.49 4.25 1ixtA2 SER 5 HB2 -0.03 -0.05 -0.06 -0.04 3.95 3.77 1ixtA2 SER 5 HB3 -0.03 0.09 0.03 -0.04 3.93 3.98 1ixtA2 CYS 6 H -0.05 0.55 -0.02 -0.55 8.50 8.43 1ixtA2 CYS 6 HA -0.03 0.32 0.58 -0.75 4.58 4.70 1ixtA2 CYS 6 HB2 -0.04 -0.39 -0.17 -0.04 2.97 2.33 1ixtA2 CYS 6 HB3 -0.06 0.02 -0.23 -0.04 2.97 2.66 1ixtA2 GLN 7 H -0.01 -0.02 0.19 -0.55 8.47 8.08 1ixtA2 GLN 7 HA -0.00 0.28 0.86 -0.75 4.36 4.74 1ixtA2 GLN 7 HB2 -0.01 0.07 -0.00 -0.04 2.15 2.17 1ixtA2 GLN 7 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1ixtA2 GLN 7 HG2 0.00 0.04 0.16 -0.04 2.40 2.56 1ixtA2 GLN 7 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1ixtA2 GLN 7 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1ixtA2 GLN 7 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1ixtA2 SER 8 H 0.01 -0.18 -0.03 -0.55 8.46 7.72 1ixtA2 SER 8 HA 0.04 0.30 0.85 -0.75 4.49 4.93 1ixtA2 SER 8 HB2 0.05 0.06 0.08 -0.04 3.95 4.10 1ixtA2 SER 8 HB3 0.02 0.15 -0.06 -0.04 3.93 4.01 1ixtA2 HIS 9 H 0.07 -0.05 0.16 -0.55 8.41 8.05 1ixtA2 HIS 9 HA -0.00 0.20 0.67 -0.75 4.63 4.75 1ixtA2 HIS 9 HB2 0.00 0.10 -0.19 -0.04 3.26 3.13 1ixtA2 HIS 9 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1ixtA2 HIS 9 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 1ixtA2 HIS 9 HE1 0.01 0.07 0.06 -0.04 7.75 7.85 1ixtA2 SER 10 H 0.09 0.12 0.16 -0.55 8.46 8.29 1ixtA2 SER 10 HA -0.02 0.32 0.82 -0.75 4.49 4.85 1ixtA2 SER 10 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1ixtA2 SER 10 HB3 0.02 0.10 0.18 -0.04 3.93 4.19 1ixtA2 ASP 11 H -0.01 -0.03 -0.57 -0.55 8.40 7.23 1ixtA2 ASP 11 HA -0.01 0.28 0.62 -0.75 4.63 4.76 1ixtA2 ASP 11 HB2 -0.01 -0.32 0.17 -0.04 2.71 2.51 1ixtA2 ASP 11 HB3 -0.02 0.08 0.35 -0.04 2.70 3.07 1ixtA2 CYS 12 H -0.03 0.32 -0.91 -0.55 8.50 7.33 1ixtA2 CYS 12 HA -0.04 0.12 0.60 -0.75 4.58 4.50 1ixtA2 CYS 12 HB2 -0.05 0.25 -0.17 -0.04 2.97 2.96 1ixtA2 CYS 12 HB3 -0.04 -0.32 -0.10 -0.04 2.97 2.47 1ixtA2 ALA 13 H -0.03 -0.02 -0.04 -0.55 8.40 7.75 1ixtA2 ALA 13 HA -0.03 0.20 0.61 -0.75 4.34 4.36 1ixtA2 ALA 13 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1ixtA2 SER 14 H -0.03 -0.10 -0.03 -0.55 8.46 7.75 1ixtA2 SER 14 HA -0.09 0.33 0.88 -0.75 4.49 4.85 1ixtA2 SER 14 HB2 -0.02 0.10 -0.05 -0.04 3.95 3.94 1ixtA2 SER 14 HB3 0.00 -0.05 0.17 -0.04 3.93 4.02 1ixtA2 HIS 15 H 0.05 0.21 0.07 -0.55 8.41 8.20 1ixtA2 HIS 15 HA -0.01 0.25 0.59 -0.75 4.63 4.70 1ixtA2 HIS 15 HB2 -0.01 0.02 0.13 -0.04 3.26 3.37 1ixtA2 HIS 15 HB3 -0.01 -0.09 0.23 -0.04 3.20 3.29 1ixtA2 HIS 15 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1ixtA2 HIS 15 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1ixtA2 CYS 16 H -0.01 0.09 -1.02 -0.55 8.50 7.02 1ixtA2 CYS 16 HA 0.00 0.06 0.08 -0.75 4.58 3.97 1ixtA2 CYS 16 HB2 -0.04 0.00 -0.26 -0.04 2.97 2.64 1ixtA2 CYS 16 HB3 -0.04 -0.01 -0.43 -0.04 2.97 2.45 1ixtA2 ILE 17 H -0.05 0.75 0.13 -0.55 8.25 8.53 1ixtA2 ILE 17 HA -0.16 0.28 0.91 -0.75 4.18 4.45 1ixtA2 ILE 17 HB -0.16 0.02 0.08 -0.04 1.89 1.79 1ixtA2 ILE 17 HG12 -0.01 -0.14 0.05 -0.04 1.49 1.35 1ixtA2 ILE 17 HG13 -0.04 0.10 0.02 -0.04 1.21 1.25 1ixtA2 ILE 17 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1ixtA2 ILE 17 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 1ixtA2 CYS 18 H -0.43 0.17 0.17 -0.55 8.50 7.85 1ixtA2 CYS 18 HA -0.11 0.15 0.58 -0.75 4.58 4.45 1ixtA2 CYS 18 HB2 -0.24 -0.06 0.26 -0.04 2.97 2.89 1ixtA2 CYS 18 HB3 -0.04 0.11 0.01 -0.04 2.97 3.01 1ixtA2 THR 19 H -0.09 0.32 0.16 -0.55 8.28 8.11 1ixtA2 THR 19 HA 0.04 0.22 0.85 -0.75 4.39 4.74 1ixtA2 THR 19 HB 0.00 0.06 -0.15 -0.04 4.32 4.19 1ixtA2 THR 19 HG23 -0.22 -0.00 -0.09 -0.04 1.22 0.86 1ixtA2 PHE 20 H 0.31 0.11 0.12 -0.55 8.34 8.33 1ixtA2 PHE 20 HA 0.00 0.11 0.40 -0.75 4.62 4.38 1ixtA2 PHE 20 HB2 0.00 0.02 0.09 -0.04 3.15 3.22 1ixtA2 PHE 20 HB3 0.00 -0.00 0.12 -0.04 3.06 3.14 1ixtA2 PHE 20 HD2 -0.00 0.00 -0.02 -0.04 7.28 7.22 1ixtA2 PHE 20 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1ixtA2 PHE 20 HZ -0.00 0.01 -0.02 -0.04 7.32 7.28 1ixtA2 ARG 21 H -0.81 -0.07 -0.31 -0.55 8.46 6.73 1ixtA2 ARG 21 HA -0.31 0.21 0.74 -0.75 4.34 4.23 1ixtA2 ARG 21 HB2 -0.39 0.03 0.09 -0.04 1.90 1.59 1ixtA2 ARG 21 HB3 -1.26 -0.03 0.00 -0.04 1.80 0.47 1ixtA2 ARG 21 HG2 -0.36 -0.05 -0.29 -0.04 1.67 0.92 1ixtA2 ARG 21 HG3 -0.23 -0.12 -0.47 -0.04 1.67 0.81 1ixtA2 ARG 21 HD2 -0.13 0.23 0.04 -0.04 3.22 3.32 1ixtA2 ARG 21 HD3 -0.17 -0.01 0.04 -0.04 3.22 3.04 1ixtA2 GLY 22 H -0.14 0.13 0.16 -0.55 8.43 8.04 1ixtA2 GLY 22 HA2 -0.07 0.07 0.43 -0.51 4.01 3.93 1ixtA2 GLY 22 HA3 -0.08 0.40 0.68 -0.51 4.01 4.51 1ixtA2 CYS 23 H -0.11 0.21 -0.16 -0.55 8.50 7.90 1ixtA2 CYS 23 HA -0.09 0.33 0.53 -0.75 4.58 4.60 1ixtA2 CYS 23 HB2 -0.06 -0.20 -0.35 -0.04 2.97 2.33 1ixtA2 CYS 23 HB3 -0.06 -0.10 -0.32 -0.04 2.97 2.45 1ixtA2 GLY 24 H -0.08 0.60 0.15 -0.55 8.43 8.56 1ixtA2 GLY 24 HA2 -0.04 0.19 0.67 -0.51 4.01 4.32 1ixtA2 GLY 24 HA3 -0.06 0.09 0.27 -0.51 4.01 3.79 1ixtA2 ALA 25 H -0.01 0.17 0.09 -0.55 8.40 8.11 1ixtA2 ALA 25 HA 0.02 0.23 0.62 -0.75 4.34 4.46 1ixtA2 ALA 25 HB3 0.03 -0.03 -0.08 -0.04 1.41 1.28 1ixtA2 VAL 26 H 0.02 0.28 0.26 -0.55 8.24 8.25 1ixtA2 VAL 26 HA 0.02 0.15 0.53 -0.75 4.13 4.08 1ixtA2 VAL 26 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1ixtA2 VAL 26 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1ixtA2 VAL 26 HG23 0.02 0.01 0.04 -0.04 0.95 0.97 1ixtA2 ASN 27 H -0.00 0.04 -0.17 -0.55 8.53 7.86 1ixtA2 ASN 27 HA -0.02 0.25 0.61 -0.75 4.76 4.85 1ixtA2 ASN 27 HB2 -0.07 0.04 0.04 -0.04 2.88 2.85 1ixtA2 ASN 27 HB3 -0.06 0.03 -0.02 -0.04 2.79 2.70 1ixtA2 ASN 27 HD21 -0.09 0.02 -0.00 -0.04 7.03 6.91 1ixtA2 ASN 27 HD22 -0.14 0.03 0.06 -0.04 7.74 7.65