============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 13 0.900 -3.783 -8.298 2.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA13 ARG 1 HA 0.00 -0.10 0.21 -0.75 4.34 3.70 1zlcA13 ARG 1 HB2 0.00 0.04 -0.03 -0.04 1.90 1.87 1zlcA13 ARG 1 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1zlcA13 ARG 1 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 1zlcA13 ARG 1 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1zlcA13 ARG 1 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1zlcA13 ARG 1 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1zlcA13 ASP 2 H 0.00 0.08 0.05 -0.55 8.40 7.98 1zlcA13 ASP 2 HA 0.00 0.12 0.39 -0.75 4.63 4.39 1zlcA13 ASP 2 HB2 0.01 -0.06 -0.04 -0.04 2.71 2.57 1zlcA13 ASP 2 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 1zlcA13 PRO 3 HA 0.00 0.23 0.63 -0.51 4.44 4.80 1zlcA13 PRO 3 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1zlcA13 PRO 3 HB3 0.00 0.12 0.10 -0.04 2.02 2.20 1zlcA13 PRO 3 HG2 0.01 -0.02 0.15 -0.04 2.03 2.12 1zlcA13 PRO 3 HG3 0.00 0.12 0.11 -0.04 2.03 2.21 1zlcA13 PRO 3 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1zlcA13 PRO 3 HD3 0.00 0.24 0.24 -0.04 3.65 4.09 1zlcA13 CYS 4 H 0.01 0.22 0.08 -0.55 8.50 8.27 1zlcA13 CYS 4 HA 0.02 0.05 0.39 -0.75 4.58 4.28 1zlcA13 CYS 4 HB2 0.02 0.00 0.05 -0.04 2.97 3.00 1zlcA13 CYS 4 HB3 0.03 0.09 -0.16 -0.04 2.97 2.88 1zlcA13 CYS 5 H 0.01 -0.02 -1.08 -0.55 8.50 6.87 1zlcA13 CYS 5 HA 0.01 0.15 0.47 -0.75 4.58 4.45 1zlcA13 CYS 5 HB2 0.01 -0.02 -0.18 -0.04 2.97 2.74 1zlcA13 CYS 5 HB3 0.00 0.07 -0.15 -0.04 2.97 2.85 1zlcA13 SER 6 H 0.01 0.31 -0.25 -0.55 8.46 7.98 1zlcA13 SER 6 HA 0.00 0.08 0.43 -0.75 4.49 4.25 1zlcA13 SER 6 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.83 1zlcA13 SER 6 HB3 0.00 -0.02 0.09 -0.04 3.93 3.97 1zlcA13 ASN 7 H 0.01 0.13 -0.34 -0.55 8.53 7.79 1zlcA13 ASN 7 HA 0.01 0.25 0.82 -0.75 4.76 5.08 1zlcA13 ASN 7 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1zlcA13 ASN 7 HB3 0.02 -0.26 0.04 -0.04 2.79 2.54 1zlcA13 ASN 7 HD21 0.01 -0.07 -0.47 -0.04 7.03 6.46 1zlcA13 ASN 7 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 1zlcA13 PRO 8 HA 0.00 0.17 0.40 -0.51 4.44 4.51 1zlcA13 PRO 8 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 1zlcA13 PRO 8 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1zlcA13 PRO 8 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1zlcA13 PRO 8 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1zlcA13 PRO 8 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 1zlcA13 PRO 8 HD3 0.01 0.29 0.23 -0.04 3.65 4.13 1zlcA13 VAL 9 H 0.02 0.09 -0.19 -0.55 8.24 7.61 1zlcA13 VAL 9 HA 0.02 0.15 0.49 -0.75 4.13 4.03 1zlcA13 VAL 9 HB 0.04 -0.06 0.07 -0.04 2.12 2.14 1zlcA13 VAL 9 HG13 0.08 0.01 -0.04 -0.04 0.97 0.99 1zlcA13 VAL 9 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1zlcA13 CYS 10 H 0.04 0.03 -0.14 -0.55 8.50 7.88 1zlcA13 CYS 10 HA 0.11 0.02 0.37 -0.75 4.58 4.32 1zlcA13 CYS 10 HB2 0.03 -0.05 0.18 -0.04 2.97 3.09 1zlcA13 CYS 10 HB3 0.03 0.20 0.14 -0.04 2.97 3.30 1zlcA13 THR 11 H 0.02 0.43 -0.20 -0.55 8.28 7.98 1zlcA13 THR 11 HA 0.01 0.02 0.25 -0.75 4.39 3.91 1zlcA13 THR 11 HB 0.00 0.18 0.12 -0.04 4.32 4.58 1zlcA13 THR 11 HG23 -0.01 -0.06 -0.04 -0.04 1.22 1.07 1zlcA13 VAL 12 H -0.02 0.27 -0.72 -0.55 8.24 7.21 1zlcA13 VAL 12 HA -0.07 0.05 0.40 -0.75 4.13 3.76 1zlcA13 VAL 12 HB -0.29 -0.00 0.14 -0.04 2.12 1.92 1zlcA13 VAL 12 HG13 -0.17 -0.02 -0.02 -0.04 0.97 0.72 1zlcA13 VAL 12 HG23 -0.06 -0.01 0.12 -0.04 0.95 0.97 1zlcA13 HIS 13 H -0.03 0.26 0.04 -0.55 8.41 8.13 1zlcA13 HIS 13 HA 0.00 0.05 0.47 -0.75 4.63 4.39 1zlcA13 HIS 13 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 1zlcA13 HIS 13 HB3 0.00 -0.05 0.13 -0.04 3.20 3.24 1zlcA13 HIS 13 HD2 0.00 0.02 -0.02 -0.04 6.97 6.92 1zlcA13 HIS 13 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1zlcA13 ASN 14 H 0.04 0.33 -0.84 -0.55 8.53 7.52 1zlcA13 ASN 14 HA 0.04 0.15 0.90 -0.75 4.76 5.09 1zlcA13 ASN 14 HB2 0.04 0.15 -0.13 -0.04 2.88 2.90 1zlcA13 ASN 14 HB3 0.02 -0.16 0.10 -0.04 2.79 2.72 1zlcA13 ASN 14 HD21 0.06 0.14 -0.42 -0.04 7.03 6.77 1zlcA13 ASN 14 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1zlcA13 PRO 15 HA -0.00 0.27 0.59 -0.51 4.44 4.79 1zlcA13 PRO 15 HB2 -0.00 -0.03 0.16 -0.04 2.28 2.36 1zlcA13 PRO 15 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1zlcA13 PRO 15 HG2 0.01 -0.04 -0.07 -0.04 2.03 1.88 1zlcA13 PRO 15 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1zlcA13 PRO 15 HD2 0.02 0.02 0.01 -0.04 3.68 3.68 1zlcA13 PRO 15 HD3 0.02 0.21 -0.55 -0.04 3.65 3.29 1zlcA13 GLN 16 H 0.01 -0.02 -0.53 -0.55 8.47 7.39 1zlcA13 GLN 16 HA 0.00 0.23 0.78 -0.75 4.36 4.61 1zlcA13 GLN 16 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 1zlcA13 GLN 16 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 1zlcA13 GLN 16 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 1zlcA13 GLN 16 HG3 0.00 0.04 0.05 -0.04 2.39 2.45 1zlcA13 GLN 16 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1zlcA13 GLN 16 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.63 1zlcA13 ILE 17 H 0.01 -0.00 -0.07 -0.55 8.25 7.64 1zlcA13 ILE 17 HA 0.00 0.23 0.88 -0.75 4.18 4.54 1zlcA13 ILE 17 HB 0.01 -0.02 -0.05 -0.04 1.89 1.78 1zlcA13 ILE 17 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 1zlcA13 ILE 17 HG13 0.01 -0.09 0.00 -0.04 1.21 1.09 1zlcA13 ILE 17 HG23 0.00 0.01 -0.03 -0.04 0.93 0.88 1zlcA13 ILE 17 HD13 0.01 0.07 -0.07 -0.04 0.88 0.85 1zlcA13 CYS 18 H 0.01 0.10 -0.04 -0.55 8.50 8.03 1zlcA13 CYS 18 HA 0.00 0.22 0.66 -0.75 4.58 4.70 1zlcA13 CYS 18 HB2 0.01 0.08 0.09 -0.04 2.97 3.10 1zlcA13 CYS 18 HB3 0.00 0.06 0.08 -0.04 2.97 3.07