============================================================================= 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 -2.358 -9.751 0.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA16 ARG 1 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 1zlcA16 ARG 1 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 1zlcA16 ARG 1 HB3 0.00 -0.00 0.03 -0.04 1.80 1.79 1zlcA16 ARG 1 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1zlcA16 ARG 1 HG3 0.00 0.01 -0.10 -0.04 1.67 1.55 1zlcA16 ARG 1 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1zlcA16 ARG 1 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1zlcA16 ASP 2 H 0.00 0.06 0.02 -0.55 8.40 7.93 1zlcA16 ASP 2 HA 0.00 0.21 0.60 -0.75 4.63 4.69 1zlcA16 ASP 2 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1zlcA16 ASP 2 HB3 0.00 -0.21 0.01 -0.04 2.70 2.46 1zlcA16 PRO 3 HA 0.00 0.23 0.62 -0.51 4.44 4.78 1zlcA16 PRO 3 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 1zlcA16 PRO 3 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1zlcA16 PRO 3 HG2 0.01 -0.01 0.15 -0.04 2.03 2.13 1zlcA16 PRO 3 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 1zlcA16 PRO 3 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 1zlcA16 PRO 3 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 1zlcA16 CYS 4 H 0.01 0.22 0.09 -0.55 8.50 8.27 1zlcA16 CYS 4 HA 0.01 0.08 0.40 -0.75 4.58 4.32 1zlcA16 CYS 4 HB2 0.01 0.01 0.08 -0.04 2.97 3.03 1zlcA16 CYS 4 HB3 0.02 0.05 -0.09 -0.04 2.97 2.91 1zlcA16 CYS 5 H 0.01 -0.02 -1.07 -0.55 8.50 6.87 1zlcA16 CYS 5 HA 0.01 0.12 0.44 -0.75 4.58 4.40 1zlcA16 CYS 5 HB2 0.00 -0.13 -0.11 -0.04 2.97 2.70 1zlcA16 CYS 5 HB3 0.00 0.22 -0.14 -0.04 2.97 3.02 1zlcA16 SER 6 H 0.01 0.33 -0.25 -0.55 8.46 8.00 1zlcA16 SER 6 HA 0.00 0.08 0.39 -0.75 4.49 4.21 1zlcA16 SER 6 HB2 0.00 0.06 0.17 -0.04 3.95 4.14 1zlcA16 SER 6 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 1zlcA16 ASN 7 H 0.01 0.12 -0.47 -0.55 8.53 7.64 1zlcA16 ASN 7 HA 0.00 0.24 0.83 -0.75 4.76 5.08 1zlcA16 ASN 7 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 1zlcA16 ASN 7 HB3 0.00 -0.05 0.09 -0.04 2.79 2.79 1zlcA16 ASN 7 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1zlcA16 ASN 7 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1zlcA16 PRO 8 HA 0.01 0.16 0.39 -0.51 4.44 4.48 1zlcA16 PRO 8 HB2 0.00 0.02 0.02 -0.04 2.28 2.29 1zlcA16 PRO 8 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1zlcA16 PRO 8 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1zlcA16 PRO 8 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1zlcA16 PRO 8 HD2 0.00 0.02 0.25 -0.04 3.68 3.92 1zlcA16 PRO 8 HD3 0.00 0.31 0.23 -0.04 3.65 4.15 1zlcA16 VAL 9 H 0.00 0.06 -0.36 -0.55 8.24 7.39 1zlcA16 VAL 9 HA 0.00 0.16 0.53 -0.75 4.13 4.07 1zlcA16 VAL 9 HB -0.00 0.02 0.07 -0.04 2.12 2.17 1zlcA16 VAL 9 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1zlcA16 VAL 9 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1zlcA16 CYS 10 H 0.01 0.10 -0.07 -0.55 8.50 7.99 1zlcA16 CYS 10 HA 0.03 0.06 0.45 -0.75 4.58 4.37 1zlcA16 CYS 10 HB2 0.02 -0.06 0.16 -0.04 2.97 3.04 1zlcA16 CYS 10 HB3 0.02 0.31 0.09 -0.04 2.97 3.34 1zlcA16 THR 11 H 0.02 0.37 -0.23 -0.55 8.28 7.88 1zlcA16 THR 11 HA 0.02 0.04 0.20 -0.75 4.39 3.90 1zlcA16 THR 11 HB 0.01 0.19 0.09 -0.04 4.32 4.58 1zlcA16 THR 11 HG23 0.01 -0.06 -0.07 -0.04 1.22 1.06 1zlcA16 VAL 12 H 0.03 0.24 -0.72 -0.55 8.24 7.24 1zlcA16 VAL 12 HA 0.04 0.05 0.35 -0.75 4.13 3.81 1zlcA16 VAL 12 HB 0.05 -0.00 0.09 -0.04 2.12 2.21 1zlcA16 VAL 12 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 1zlcA16 VAL 12 HG23 0.02 0.05 0.07 -0.04 0.95 1.05 1zlcA16 HIS 13 H 0.13 0.24 -0.06 -0.55 8.41 8.17 1zlcA16 HIS 13 HA 0.00 0.09 0.56 -0.75 4.63 4.53 1zlcA16 HIS 13 HB2 0.00 -0.02 0.14 -0.04 3.26 3.34 1zlcA16 HIS 13 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 1zlcA16 HIS 13 HD2 0.00 -0.03 0.03 -0.04 6.97 6.93 1zlcA16 HIS 13 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 1zlcA16 ASN 14 H 0.05 0.29 -0.77 -0.55 8.53 7.56 1zlcA16 ASN 14 HA -0.02 0.15 0.83 -0.75 4.76 4.96 1zlcA16 ASN 14 HB2 0.03 0.13 -0.18 -0.04 2.88 2.82 1zlcA16 ASN 14 HB3 0.01 -0.17 0.10 -0.04 2.79 2.69 1zlcA16 ASN 14 HD21 -0.00 0.42 -0.30 -0.04 7.03 7.11 1zlcA16 ASN 14 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.63 1zlcA16 PRO 15 HA 0.00 0.08 0.58 -0.51 4.44 4.60 1zlcA16 PRO 15 HB2 -0.00 -0.03 0.16 -0.04 2.28 2.37 1zlcA16 PRO 15 HB3 0.01 0.13 0.12 -0.04 2.02 2.23 1zlcA16 PRO 15 HG2 -0.02 -0.04 -0.08 -0.04 2.03 1.86 1zlcA16 PRO 15 HG3 -0.01 0.14 0.05 -0.04 2.03 2.18 1zlcA16 PRO 15 HD2 -0.04 0.05 -0.09 -0.04 3.68 3.56 1zlcA16 PRO 15 HD3 -0.01 0.20 -0.50 -0.04 3.65 3.30 1zlcA16 GLN 16 H -0.01 0.04 -0.58 -0.55 8.47 7.38 1zlcA16 GLN 16 HA -0.01 0.24 0.76 -0.75 4.36 4.60 1zlcA16 GLN 16 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 1zlcA16 GLN 16 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.97 1zlcA16 GLN 16 HG2 -0.01 -0.11 -0.04 -0.04 2.40 2.20 1zlcA16 GLN 16 HG3 -0.01 0.02 -0.21 -0.04 2.39 2.15 1zlcA16 GLN 16 HE21 -0.04 0.01 0.03 -0.04 6.97 6.94 1zlcA16 GLN 16 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 1zlcA16 ILE 17 H -0.00 -0.01 -0.09 -0.55 8.25 7.60 1zlcA16 ILE 17 HA -0.00 0.27 0.90 -0.75 4.18 4.60 1zlcA16 ILE 17 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 1zlcA16 ILE 17 HG12 0.00 0.04 0.03 -0.04 1.49 1.52 1zlcA16 ILE 17 HG13 0.00 -0.09 -0.03 -0.04 1.21 1.06 1zlcA16 ILE 17 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1zlcA16 ILE 17 HD13 -0.00 0.05 -0.03 -0.04 0.88 0.86 1zlcA16 CYS 18 H 0.00 0.10 0.03 -0.55 8.50 8.09 1zlcA16 CYS 18 HA 0.00 0.17 0.44 -0.75 4.58 4.44 1zlcA16 CYS 18 HB2 0.01 -0.04 0.09 -0.04 2.97 2.99 1zlcA16 CYS 18 HB3 0.01 0.07 0.10 -0.04 2.97 3.10