============================================================================= 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 4.857 -2.553 6.236 -99.200 -91.000 HIS 15 0.900 1.584 -9.997 -1.317 -99.200 -91.000 PHE 20 1.000 6.516 6.938 -3.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA13 SER 1 HA -0.01 -0.01 0.15 -0.75 4.49 3.86 1ixtA13 SER 1 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1ixtA13 SER 1 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.76 1ixtA13 CYS 2 H -0.02 0.21 0.03 -0.55 8.50 8.17 1ixtA13 CYS 2 HA -0.02 0.02 0.78 -0.75 4.58 4.61 1ixtA13 CYS 2 HB2 -0.03 -0.05 0.21 -0.04 2.97 3.06 1ixtA13 CYS 2 HB3 -0.04 0.19 -0.04 -0.04 2.97 3.04 1ixtA13 ASN 3 H -0.03 0.09 0.03 -0.55 8.53 8.07 1ixtA13 ASN 3 HA -0.06 0.21 0.59 -0.75 4.76 4.75 1ixtA13 ASN 3 HB2 -0.04 0.01 0.21 -0.04 2.88 3.02 1ixtA13 ASN 3 HB3 -0.04 0.10 0.03 -0.04 2.79 2.84 1ixtA13 ASN 3 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1ixtA13 ASN 3 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 1ixtA13 ASN 4 H -0.04 0.24 0.19 -0.55 8.53 8.37 1ixtA13 ASN 4 HA -0.03 0.22 0.98 -0.75 4.76 5.17 1ixtA13 ASN 4 HB2 -0.02 0.12 0.01 -0.04 2.88 2.94 1ixtA13 ASN 4 HB3 -0.02 0.01 -0.08 -0.04 2.79 2.66 1ixtA13 ASN 4 HD21 -0.02 -0.42 0.11 -0.04 7.03 6.65 1ixtA13 ASN 4 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.67 1ixtA13 SER 5 H -0.03 0.15 0.12 -0.55 8.46 8.16 1ixtA13 SER 5 HA -0.04 -0.03 0.52 -0.75 4.49 4.18 1ixtA13 SER 5 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.90 1ixtA13 SER 5 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 1ixtA13 CYS 6 H -0.03 0.08 0.13 -0.55 8.50 8.12 1ixtA13 CYS 6 HA -0.02 0.28 0.63 -0.75 4.58 4.72 1ixtA13 CYS 6 HB2 -0.02 -0.30 -0.19 -0.04 2.97 2.42 1ixtA13 CYS 6 HB3 -0.05 0.09 -0.26 -0.04 2.97 2.71 1ixtA13 GLN 7 H 0.00 0.03 0.16 -0.55 8.47 8.11 1ixtA13 GLN 7 HA 0.01 0.26 0.85 -0.75 4.36 4.73 1ixtA13 GLN 7 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1ixtA13 GLN 7 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 1ixtA13 GLN 7 HG2 0.01 0.03 0.08 -0.04 2.40 2.47 1ixtA13 GLN 7 HG3 0.00 0.04 -0.08 -0.04 2.39 2.31 1ixtA13 GLN 7 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1ixtA13 GLN 7 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1ixtA13 SER 8 H 0.02 -0.16 -0.05 -0.55 8.46 7.72 1ixtA13 SER 8 HA 0.05 0.31 0.85 -0.75 4.49 4.94 1ixtA13 SER 8 HB2 0.06 0.06 0.10 -0.04 3.95 4.13 1ixtA13 SER 8 HB3 0.03 0.16 -0.07 -0.04 3.93 4.01 1ixtA13 HIS 9 H 0.09 -0.06 0.18 -0.55 8.41 8.07 1ixtA13 HIS 9 HA 0.01 0.17 0.67 -0.75 4.63 4.74 1ixtA13 HIS 9 HB2 0.01 0.08 -0.21 -0.04 3.26 3.11 1ixtA13 HIS 9 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 1ixtA13 HIS 9 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1ixtA13 HIS 9 HE1 0.02 0.06 0.06 -0.04 7.75 7.85 1ixtA13 SER 10 H 0.10 0.08 0.18 -0.55 8.46 8.27 1ixtA13 SER 10 HA 0.03 0.31 0.75 -0.75 4.49 4.82 1ixtA13 SER 10 HB2 0.03 0.06 0.17 -0.04 3.95 4.17 1ixtA13 SER 10 HB3 0.04 0.10 0.14 -0.04 3.93 4.18 1ixtA13 ASP 11 H 0.01 -0.06 -0.61 -0.55 8.40 7.19 1ixtA13 ASP 11 HA 0.00 0.26 0.56 -0.75 4.63 4.70 1ixtA13 ASP 11 HB2 0.01 -0.32 0.13 -0.04 2.71 2.49 1ixtA13 ASP 11 HB3 -0.01 0.12 0.29 -0.04 2.70 3.06 1ixtA13 CYS 12 H -0.01 0.33 -0.92 -0.55 8.50 7.36 1ixtA13 CYS 12 HA -0.02 0.16 0.66 -0.75 4.58 4.63 1ixtA13 CYS 12 HB2 -0.00 0.23 -0.15 -0.04 2.97 3.00 1ixtA13 CYS 12 HB3 -0.01 -0.25 -0.09 -0.04 2.97 2.58 1ixtA13 ALA 13 H -0.01 0.00 0.07 -0.55 8.40 7.92 1ixtA13 ALA 13 HA -0.01 0.17 0.65 -0.75 4.34 4.40 1ixtA13 ALA 13 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1ixtA13 SER 14 H 0.01 -0.06 0.03 -0.55 8.46 7.89 1ixtA13 SER 14 HA 0.01 0.30 0.87 -0.75 4.49 4.91 1ixtA13 SER 14 HB2 0.01 0.14 0.02 -0.04 3.95 4.08 1ixtA13 SER 14 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1ixtA13 HIS 15 H 0.11 0.19 0.05 -0.55 8.41 8.21 1ixtA13 HIS 15 HA -0.01 0.24 0.60 -0.75 4.63 4.70 1ixtA13 HIS 15 HB2 -0.00 0.01 0.11 -0.04 3.26 3.34 1ixtA13 HIS 15 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 1ixtA13 HIS 15 HD2 0.00 0.10 -0.06 -0.04 6.97 6.97 1ixtA13 HIS 15 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1ixtA13 CYS 16 H 0.06 0.26 -1.08 -0.55 8.50 7.19 1ixtA13 CYS 16 HA -0.01 0.06 0.10 -0.75 4.58 3.98 1ixtA13 CYS 16 HB2 -0.02 0.01 -0.29 -0.04 2.97 2.63 1ixtA13 CYS 16 HB3 -0.03 -0.04 -0.56 -0.04 2.97 2.30 1ixtA13 ILE 17 H -0.05 0.59 0.02 -0.55 8.25 8.26 1ixtA13 ILE 17 HA -0.14 0.25 0.95 -0.75 4.18 4.49 1ixtA13 ILE 17 HB -0.16 0.05 0.04 -0.04 1.89 1.78 1ixtA13 ILE 17 HG12 -0.04 -0.10 0.09 -0.04 1.49 1.40 1ixtA13 ILE 17 HG13 -0.06 -0.00 0.05 -0.04 1.21 1.16 1ixtA13 ILE 17 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1ixtA13 ILE 17 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 1ixtA13 CYS 18 H -0.46 0.20 0.21 -0.55 8.50 7.90 1ixtA13 CYS 18 HA -0.11 0.25 0.57 -0.75 4.58 4.53 1ixtA13 CYS 18 HB2 -0.29 -0.11 0.25 -0.04 2.97 2.78 1ixtA13 CYS 18 HB3 -0.15 0.00 0.20 -0.04 2.97 2.99 1ixtA13 THR 19 H -0.07 0.73 0.39 -0.55 8.28 8.79 1ixtA13 THR 19 HA 0.06 0.20 0.73 -0.75 4.39 4.63 1ixtA13 THR 19 HB 0.04 -0.21 0.09 -0.04 4.32 4.19 1ixtA13 THR 19 HG23 0.07 0.03 -0.07 -0.04 1.22 1.21 1ixtA13 PHE 20 H 0.40 0.21 0.13 -0.55 8.34 8.53 1ixtA13 PHE 20 HA -0.00 0.13 0.41 -0.75 4.62 4.41 1ixtA13 PHE 20 HB2 -0.00 0.05 0.11 -0.04 3.15 3.26 1ixtA13 PHE 20 HB3 -0.00 0.01 0.13 -0.04 3.06 3.17 1ixtA13 PHE 20 HD2 -0.00 0.00 -0.07 -0.04 7.28 7.16 1ixtA13 PHE 20 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1ixtA13 PHE 20 HZ -0.01 0.02 -0.04 -0.04 7.32 7.26 1ixtA13 ARG 21 H -0.62 0.01 -0.55 -0.55 8.46 6.75 1ixtA13 ARG 21 HA -0.44 0.20 0.61 -0.75 4.34 3.95 1ixtA13 ARG 21 HB2 -0.43 0.05 0.03 -0.04 1.90 1.52 1ixtA13 ARG 21 HB3 -1.11 -0.04 -0.06 -0.04 1.80 0.55 1ixtA13 ARG 21 HG2 -0.27 -0.05 -0.48 -0.04 1.67 0.83 1ixtA13 ARG 21 HG3 -0.20 0.00 -0.45 -0.04 1.67 0.98 1ixtA13 ARG 21 HD2 -0.12 -0.03 -0.19 -0.04 3.22 2.84 1ixtA13 ARG 21 HD3 -0.17 0.04 -0.06 -0.04 3.22 2.99 1ixtA13 GLY 22 H -0.15 0.46 -0.52 -0.55 8.43 7.68 1ixtA13 GLY 22 HA2 -0.06 -0.03 0.41 -0.51 4.01 3.82 1ixtA13 GLY 22 HA3 -0.08 0.17 0.68 -0.51 4.01 4.27 1ixtA13 CYS 23 H -0.09 0.29 -0.03 -0.55 8.50 8.13 1ixtA13 CYS 23 HA -0.08 0.32 0.79 -0.75 4.58 4.86 1ixtA13 CYS 23 HB2 -0.05 0.23 0.13 -0.04 2.97 3.24 1ixtA13 CYS 23 HB3 -0.04 -0.20 -0.13 -0.04 2.97 2.56 1ixtA13 GLY 24 H -0.07 0.63 0.14 -0.55 8.43 8.58 1ixtA13 GLY 24 HA2 -0.05 0.13 0.78 -0.51 4.01 4.36 1ixtA13 GLY 24 HA3 -0.07 0.10 0.21 -0.51 4.01 3.74 1ixtA13 ALA 25 H -0.03 0.16 0.08 -0.55 8.40 8.06 1ixtA13 ALA 25 HA -0.05 0.13 0.60 -0.75 4.34 4.27 1ixtA13 ALA 25 HB3 -0.03 0.12 -0.05 -0.04 1.41 1.40 1ixtA13 VAL 26 H -0.10 0.21 0.22 -0.55 8.24 8.02 1ixtA13 VAL 26 HA -0.03 0.09 0.41 -0.75 4.13 3.84 1ixtA13 VAL 26 HB -0.06 0.01 -0.07 -0.04 2.12 1.95 1ixtA13 VAL 26 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 1ixtA13 VAL 26 HG23 -0.11 0.00 0.10 -0.04 0.95 0.91 1ixtA13 ASN 27 H -0.10 0.04 -0.27 -0.55 8.53 7.66 1ixtA13 ASN 27 HA -0.03 0.27 0.65 -0.75 4.76 4.89 1ixtA13 ASN 27 HB2 -0.03 0.04 0.03 -0.04 2.88 2.87 1ixtA13 ASN 27 HB3 -0.07 0.01 -0.06 -0.04 2.79 2.64 1ixtA13 ASN 27 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 1ixtA13 ASN 27 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68