============================================================================= 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 -3.629 -8.516 1.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA15 ARG 1 HA 0.00 -0.06 0.20 -0.75 4.34 3.72 1zlcA15 ARG 1 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1zlcA15 ARG 1 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 1zlcA15 ARG 1 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.59 1zlcA15 ARG 1 HG3 0.00 0.06 -0.16 -0.04 1.67 1.53 1zlcA15 ARG 1 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1zlcA15 ARG 1 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 1zlcA15 ASP 2 H 0.00 0.09 0.06 -0.55 8.40 8.01 1zlcA15 ASP 2 HA 0.00 0.15 0.50 -0.75 4.63 4.53 1zlcA15 ASP 2 HB2 0.01 0.04 0.09 -0.04 2.71 2.80 1zlcA15 ASP 2 HB3 0.01 -0.19 -0.04 -0.04 2.70 2.44 1zlcA15 PRO 3 HA 0.00 0.22 0.62 -0.51 4.44 4.77 1zlcA15 PRO 3 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1zlcA15 PRO 3 HB3 0.00 0.11 0.10 -0.04 2.02 2.20 1zlcA15 PRO 3 HG2 0.00 -0.02 0.15 -0.04 2.03 2.12 1zlcA15 PRO 3 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 1zlcA15 PRO 3 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 1zlcA15 PRO 3 HD3 0.00 0.27 0.26 -0.04 3.65 4.15 1zlcA15 CYS 4 H 0.01 0.23 0.09 -0.55 8.50 8.28 1zlcA15 CYS 4 HA 0.01 0.06 0.41 -0.75 4.58 4.31 1zlcA15 CYS 4 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 1zlcA15 CYS 4 HB3 0.02 0.05 -0.11 -0.04 2.97 2.90 1zlcA15 CYS 5 H 0.01 -0.02 -1.04 -0.55 8.50 6.90 1zlcA15 CYS 5 HA 0.01 0.16 0.49 -0.75 4.58 4.49 1zlcA15 CYS 5 HB2 0.01 -0.10 -0.10 -0.04 2.97 2.74 1zlcA15 CYS 5 HB3 0.01 0.17 -0.13 -0.04 2.97 2.98 1zlcA15 SER 6 H 0.01 0.26 -0.25 -0.55 8.46 7.93 1zlcA15 SER 6 HA 0.00 0.08 0.41 -0.75 4.49 4.23 1zlcA15 SER 6 HB2 0.00 0.06 0.18 -0.04 3.95 4.16 1zlcA15 SER 6 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 1zlcA15 ASN 7 H 0.01 0.11 -0.38 -0.55 8.53 7.73 1zlcA15 ASN 7 HA 0.01 0.25 0.81 -0.75 4.76 5.08 1zlcA15 ASN 7 HB2 0.01 -0.09 0.11 -0.04 2.88 2.87 1zlcA15 ASN 7 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 1zlcA15 ASN 7 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 1zlcA15 ASN 7 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1zlcA15 PRO 8 HA 0.01 0.18 0.40 -0.51 4.44 4.52 1zlcA15 PRO 8 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1zlcA15 PRO 8 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 1zlcA15 PRO 8 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1zlcA15 PRO 8 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1zlcA15 PRO 8 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1zlcA15 PRO 8 HD3 0.01 0.30 0.23 -0.04 3.65 4.14 1zlcA15 VAL 9 H 0.02 0.02 -0.50 -0.55 8.24 7.22 1zlcA15 VAL 9 HA 0.03 0.19 0.63 -0.75 4.13 4.23 1zlcA15 VAL 9 HB 0.03 -0.09 0.10 -0.04 2.12 2.12 1zlcA15 VAL 9 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1zlcA15 VAL 9 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1zlcA15 CYS 10 H 0.03 0.08 0.01 -0.55 8.50 8.08 1zlcA15 CYS 10 HA 0.11 0.05 0.39 -0.75 4.58 4.38 1zlcA15 CYS 10 HB2 0.02 -0.05 0.16 -0.04 2.97 3.05 1zlcA15 CYS 10 HB3 0.03 0.25 0.11 -0.04 2.97 3.32 1zlcA15 THR 11 H 0.03 0.25 -0.37 -0.55 8.28 7.64 1zlcA15 THR 11 HA 0.02 0.04 0.22 -0.75 4.39 3.91 1zlcA15 THR 11 HB 0.01 0.21 0.09 -0.04 4.32 4.59 1zlcA15 THR 11 HG23 0.01 -0.05 -0.15 -0.04 1.22 0.99 1zlcA15 VAL 12 H 0.02 0.30 -0.56 -0.55 8.24 7.46 1zlcA15 VAL 12 HA -0.05 0.04 0.34 -0.75 4.13 3.71 1zlcA15 VAL 12 HB -0.15 -0.01 0.08 -0.04 2.12 2.00 1zlcA15 VAL 12 HG13 -0.17 -0.02 -0.03 -0.04 0.97 0.71 1zlcA15 VAL 12 HG23 -0.01 0.07 0.08 -0.04 0.95 1.04 1zlcA15 HIS 13 H 0.11 0.22 -0.12 -0.55 8.41 8.08 1zlcA15 HIS 13 HA 0.00 0.07 0.52 -0.75 4.63 4.47 1zlcA15 HIS 13 HB2 0.00 0.04 0.09 -0.04 3.26 3.35 1zlcA15 HIS 13 HB3 0.00 -0.04 0.15 -0.04 3.20 3.26 1zlcA15 HIS 13 HD2 0.00 0.08 0.04 -0.04 6.97 7.04 1zlcA15 HIS 13 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1zlcA15 ASN 14 H 0.05 0.30 -0.87 -0.55 8.53 7.46 1zlcA15 ASN 14 HA 0.03 0.15 0.82 -0.75 4.76 5.01 1zlcA15 ASN 14 HB2 0.04 0.14 -0.17 -0.04 2.88 2.85 1zlcA15 ASN 14 HB3 0.02 -0.17 0.12 -0.04 2.79 2.72 1zlcA15 ASN 14 HD21 0.06 0.19 -0.55 -0.04 7.03 6.69 1zlcA15 ASN 14 HD22 0.03 -0.06 -0.04 -0.04 7.74 7.63 1zlcA15 PRO 15 HA -0.00 0.05 0.56 -0.51 4.44 4.54 1zlcA15 PRO 15 HB2 -0.01 -0.03 0.22 -0.04 2.28 2.42 1zlcA15 PRO 15 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1zlcA15 PRO 15 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.91 1zlcA15 PRO 15 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1zlcA15 PRO 15 HD2 0.01 0.06 -0.14 -0.04 3.68 3.57 1zlcA15 PRO 15 HD3 0.00 0.24 -0.41 -0.04 3.65 3.44 1zlcA15 GLN 16 H 0.01 0.14 -0.67 -0.55 8.47 7.40 1zlcA15 GLN 16 HA 0.00 0.26 0.88 -0.75 4.36 4.74 1zlcA15 GLN 16 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 1zlcA15 GLN 16 HB3 0.01 0.05 -0.07 -0.04 2.02 1.96 1zlcA15 GLN 16 HG2 0.01 -0.06 -0.12 -0.04 2.40 2.19 1zlcA15 GLN 16 HG3 0.01 0.00 -0.13 -0.04 2.39 2.23 1zlcA15 GLN 16 HE21 0.01 0.03 -0.05 -0.04 6.97 6.93 1zlcA15 GLN 16 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1zlcA15 ILE 17 H 0.01 0.03 0.07 -0.55 8.25 7.80 1zlcA15 ILE 17 HA 0.00 0.26 0.90 -0.75 4.18 4.59 1zlcA15 ILE 17 HB 0.00 0.01 -0.04 -0.04 1.89 1.83 1zlcA15 ILE 17 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 1zlcA15 ILE 17 HG13 0.01 -0.11 0.02 -0.04 1.21 1.09 1zlcA15 ILE 17 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 1zlcA15 ILE 17 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1zlcA15 CYS 18 H 0.00 -0.00 0.01 -0.55 8.50 7.96 1zlcA15 CYS 18 HA 0.00 0.15 0.21 -0.75 4.58 4.18 1zlcA15 CYS 18 HB2 0.00 0.02 0.05 -0.04 2.97 3.00 1zlcA15 CYS 18 HB3 0.00 0.16 -0.19 -0.04 2.97 2.91