============================================================================= 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 4.874 -2.663 6.935 -99.200 -91.000 HIS 15 0.900 1.748 -9.942 -3.338 -99.200 -91.000 PHE 20 1.000 6.524 6.677 -3.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA20 SER 1 HA -0.01 -0.10 0.21 -0.75 4.49 3.83 1ixtA20 SER 1 HB2 -0.02 0.01 -0.10 -0.04 3.95 3.81 1ixtA20 SER 1 HB3 -0.02 0.01 0.01 -0.04 3.93 3.90 1ixtA20 CYS 2 H -0.02 0.08 0.12 -0.55 8.50 8.13 1ixtA20 CYS 2 HA -0.02 0.12 0.83 -0.75 4.58 4.76 1ixtA20 CYS 2 HB2 -0.02 -0.07 0.09 -0.04 2.97 2.93 1ixtA20 CYS 2 HB3 -0.03 0.08 -0.07 -0.04 2.97 2.90 1ixtA20 ASN 3 H -0.03 0.09 0.11 -0.55 8.53 8.15 1ixtA20 ASN 3 HA -0.06 0.27 0.68 -0.75 4.76 4.89 1ixtA20 ASN 3 HB2 -0.03 -0.04 -0.32 -0.04 2.88 2.45 1ixtA20 ASN 3 HB3 -0.03 -0.03 0.22 -0.04 2.79 2.91 1ixtA20 ASN 3 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.96 1ixtA20 ASN 3 HD22 -0.03 -0.04 0.05 -0.04 7.74 7.68 1ixtA20 ASN 4 H -0.04 0.15 0.16 -0.55 8.53 8.24 1ixtA20 ASN 4 HA -0.03 0.28 0.95 -0.75 4.76 5.21 1ixtA20 ASN 4 HB2 -0.02 -0.09 0.23 -0.04 2.88 2.96 1ixtA20 ASN 4 HB3 -0.02 0.05 0.06 -0.04 2.79 2.84 1ixtA20 ASN 4 HD21 -0.02 0.19 -0.05 -0.04 7.03 7.11 1ixtA20 ASN 4 HD22 -0.02 -0.18 -0.08 -0.04 7.74 7.43 1ixtA20 SER 5 H -0.02 0.21 0.16 -0.55 8.46 8.27 1ixtA20 SER 5 HA -0.04 0.06 1.00 -0.75 4.49 4.76 1ixtA20 SER 5 HB2 -0.01 0.08 -0.09 -0.04 3.95 3.89 1ixtA20 SER 5 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.93 1ixtA20 CYS 6 H -0.03 0.16 0.03 -0.55 8.50 8.11 1ixtA20 CYS 6 HA -0.02 0.33 0.79 -0.75 4.58 4.92 1ixtA20 CYS 6 HB2 -0.03 -0.29 -0.18 -0.04 2.97 2.44 1ixtA20 CYS 6 HB3 -0.04 0.05 -0.36 -0.04 2.97 2.58 1ixtA20 GLN 7 H -0.00 -0.00 0.15 -0.55 8.47 8.07 1ixtA20 GLN 7 HA 0.00 0.29 0.91 -0.75 4.36 4.80 1ixtA20 GLN 7 HB2 0.00 0.04 -0.04 -0.04 2.15 2.10 1ixtA20 GLN 7 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.94 1ixtA20 GLN 7 HG2 0.01 0.04 0.14 -0.04 2.40 2.54 1ixtA20 GLN 7 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 1ixtA20 GLN 7 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1ixtA20 GLN 7 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ixtA20 SER 8 H 0.01 -0.18 -0.02 -0.55 8.46 7.73 1ixtA20 SER 8 HA 0.04 0.31 0.86 -0.75 4.49 4.95 1ixtA20 SER 8 HB2 0.06 0.06 0.08 -0.04 3.95 4.10 1ixtA20 SER 8 HB3 0.03 0.16 -0.07 -0.04 3.93 4.01 1ixtA20 HIS 9 H 0.08 -0.02 0.14 -0.55 8.41 8.07 1ixtA20 HIS 9 HA 0.00 0.19 0.70 -0.75 4.63 4.77 1ixtA20 HIS 9 HB2 0.00 0.07 -0.22 -0.04 3.26 3.08 1ixtA20 HIS 9 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 1ixtA20 HIS 9 HD2 0.00 0.01 -0.08 -0.04 6.97 6.86 1ixtA20 HIS 9 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 1ixtA20 SER 10 H 0.11 0.14 0.16 -0.55 8.46 8.33 1ixtA20 SER 10 HA 0.04 0.27 0.67 -0.75 4.49 4.72 1ixtA20 SER 10 HB2 0.03 0.06 0.18 -0.04 3.95 4.18 1ixtA20 SER 10 HB3 0.04 0.10 0.14 -0.04 3.93 4.17 1ixtA20 ASP 11 H 0.01 -0.04 -0.72 -0.55 8.40 7.10 1ixtA20 ASP 11 HA 0.00 0.27 0.58 -0.75 4.63 4.73 1ixtA20 ASP 11 HB2 0.01 -0.30 0.12 -0.04 2.71 2.49 1ixtA20 ASP 11 HB3 -0.01 0.12 0.31 -0.04 2.70 3.08 1ixtA20 CYS 12 H -0.00 0.24 -1.04 -0.55 8.50 7.16 1ixtA20 CYS 12 HA -0.02 0.17 0.63 -0.75 4.58 4.61 1ixtA20 CYS 12 HB2 -0.01 0.23 -0.26 -0.04 2.97 2.88 1ixtA20 CYS 12 HB3 -0.01 -0.30 -0.15 -0.04 2.97 2.47 1ixtA20 ALA 13 H -0.01 0.01 -0.03 -0.55 8.40 7.82 1ixtA20 ALA 13 HA -0.00 0.18 0.48 -0.75 4.34 4.25 1ixtA20 ALA 13 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ixtA20 SER 14 H 0.01 -0.11 -0.00 -0.55 8.46 7.81 1ixtA20 SER 14 HA -0.01 0.29 0.73 -0.75 4.49 4.75 1ixtA20 SER 14 HB2 0.01 -0.03 -0.10 -0.04 3.95 3.78 1ixtA20 SER 14 HB3 0.01 -0.03 0.08 -0.04 3.93 3.96 1ixtA20 HIS 15 H 0.09 0.14 0.12 -0.55 8.41 8.22 1ixtA20 HIS 15 HA -0.00 0.24 0.62 -0.75 4.63 4.73 1ixtA20 HIS 15 HB2 -0.00 0.01 0.12 -0.04 3.26 3.35 1ixtA20 HIS 15 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.21 1ixtA20 HIS 15 HD2 -0.00 0.02 0.01 -0.04 6.97 6.96 1ixtA20 HIS 15 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 1ixtA20 CYS 16 H 0.05 -0.12 -0.57 -0.55 8.50 7.30 1ixtA20 CYS 16 HA 0.02 0.13 0.17 -0.75 4.58 4.15 1ixtA20 CYS 16 HB2 -0.01 -0.04 -0.22 -0.04 2.97 2.65 1ixtA20 CYS 16 HB3 -0.02 0.03 -0.38 -0.04 2.97 2.55 1ixtA20 ILE 17 H -0.03 0.80 0.20 -0.55 8.25 8.66 1ixtA20 ILE 17 HA -0.08 0.23 0.89 -0.75 4.18 4.47 1ixtA20 ILE 17 HB -0.12 0.05 0.03 -0.04 1.89 1.80 1ixtA20 ILE 17 HG12 -0.00 -0.12 0.05 -0.04 1.49 1.38 1ixtA20 ILE 17 HG13 -0.05 0.12 0.08 -0.04 1.21 1.33 1ixtA20 ILE 17 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 1ixtA20 ILE 17 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1ixtA20 CYS 18 H -0.30 0.19 0.17 -0.55 8.50 8.00 1ixtA20 CYS 18 HA -0.10 0.16 0.51 -0.75 4.58 4.39 1ixtA20 CYS 18 HB2 -0.28 -0.07 0.20 -0.04 2.97 2.78 1ixtA20 CYS 18 HB3 -0.22 0.02 0.16 -0.04 2.97 2.89 1ixtA20 THR 19 H -0.09 0.74 0.36 -0.55 8.28 8.74 1ixtA20 THR 19 HA 0.01 0.21 0.79 -0.75 4.39 4.65 1ixtA20 THR 19 HB -0.27 -0.20 0.03 -0.04 4.32 3.84 1ixtA20 THR 19 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 1ixtA20 PHE 20 H 0.25 0.20 0.12 -0.55 8.34 8.36 1ixtA20 PHE 20 HA -0.01 0.12 0.41 -0.75 4.62 4.39 1ixtA20 PHE 20 HB2 -0.01 0.04 0.11 -0.04 3.15 3.26 1ixtA20 PHE 20 HB3 -0.01 0.01 0.13 -0.04 3.06 3.16 1ixtA20 PHE 20 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1ixtA20 PHE 20 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1ixtA20 PHE 20 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1ixtA20 ARG 21 H -0.66 0.00 -0.59 -0.55 8.46 6.66 1ixtA20 ARG 21 HA -0.22 0.21 0.70 -0.75 4.34 4.28 1ixtA20 ARG 21 HB2 -0.28 0.05 0.08 -0.04 1.90 1.71 1ixtA20 ARG 21 HB3 -0.98 -0.05 -0.06 -0.04 1.80 0.67 1ixtA20 ARG 21 HG2 -0.31 -0.05 -0.58 -0.04 1.67 0.69 1ixtA20 ARG 21 HG3 -0.21 0.10 -0.19 -0.04 1.67 1.33 1ixtA20 ARG 21 HD2 -0.64 -0.06 -0.10 -0.04 3.22 2.37 1ixtA20 ARG 21 HD3 -0.23 -0.02 -0.18 -0.04 3.22 2.75 1ixtA20 GLY 22 H -0.13 0.40 -0.50 -0.55 8.43 7.65 1ixtA20 GLY 22 HA2 -0.05 -0.08 0.45 -0.51 4.01 3.82 1ixtA20 GLY 22 HA3 -0.07 0.54 0.96 -0.51 4.01 4.93 1ixtA20 CYS 23 H -0.08 0.77 0.08 -0.55 8.50 8.72 1ixtA20 CYS 23 HA -0.08 0.31 0.82 -0.75 4.58 4.87 1ixtA20 CYS 23 HB2 -0.04 -0.09 -0.22 -0.04 2.97 2.57 1ixtA20 CYS 23 HB3 -0.04 -0.14 -0.22 -0.04 2.97 2.53 1ixtA20 GLY 24 H -0.08 0.54 0.13 -0.55 8.43 8.48 1ixtA20 GLY 24 HA2 -0.06 0.13 0.68 -0.51 4.01 4.25 1ixtA20 GLY 24 HA3 -0.09 0.13 0.21 -0.51 4.01 3.75 1ixtA20 ALA 25 H -0.03 0.15 0.14 -0.55 8.40 8.11 1ixtA20 ALA 25 HA 0.01 0.20 0.63 -0.75 4.34 4.43 1ixtA20 ALA 25 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1ixtA20 VAL 26 H 0.01 0.28 0.28 -0.55 8.24 8.27 1ixtA20 VAL 26 HA -0.01 0.09 0.43 -0.75 4.13 3.89 1ixtA20 VAL 26 HB 0.01 -0.00 -0.07 -0.04 2.12 2.02 1ixtA20 VAL 26 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 1ixtA20 VAL 26 HG23 0.06 0.01 0.11 -0.04 0.95 1.09 1ixtA20 ASN 27 H -0.13 0.01 -0.22 -0.55 8.53 7.65 1ixtA20 ASN 27 HA -0.07 0.20 0.43 -0.75 4.76 4.56 1ixtA20 ASN 27 HB2 -0.15 0.04 0.04 -0.04 2.88 2.78 1ixtA20 ASN 27 HB3 -0.24 0.00 0.02 -0.04 2.79 2.52 1ixtA20 ASN 27 HD21 -0.14 0.04 0.01 -0.04 7.03 6.90 1ixtA20 ASN 27 HD22 -0.19 -0.02 0.01 -0.04 7.74 7.50