============================================================================= 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 -2.196 -9.829 0.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA14 ARG 1 HA 0.00 -0.04 0.16 -0.75 4.34 3.71 1zlcA14 ARG 1 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1zlcA14 ARG 1 HB3 0.00 0.09 -0.10 -0.04 1.80 1.75 1zlcA14 ARG 1 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1zlcA14 ARG 1 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1zlcA14 ARG 1 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1zlcA14 ARG 1 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1zlcA14 ASP 2 H 0.00 0.09 0.06 -0.55 8.40 8.00 1zlcA14 ASP 2 HA 0.00 0.18 0.56 -0.75 4.63 4.61 1zlcA14 ASP 2 HB2 0.00 -0.06 -0.03 -0.04 2.71 2.58 1zlcA14 ASP 2 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 1zlcA14 PRO 3 HA 0.00 0.21 0.61 -0.51 4.44 4.75 1zlcA14 PRO 3 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 1zlcA14 PRO 3 HB3 -0.00 0.12 0.09 -0.04 2.02 2.19 1zlcA14 PRO 3 HG2 -0.00 -0.03 0.15 -0.04 2.03 2.11 1zlcA14 PRO 3 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 1zlcA14 PRO 3 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 1zlcA14 PRO 3 HD3 0.00 0.30 0.27 -0.04 3.65 4.19 1zlcA14 CYS 4 H 0.00 0.23 0.09 -0.55 8.50 8.28 1zlcA14 CYS 4 HA 0.01 0.06 0.42 -0.75 4.58 4.31 1zlcA14 CYS 4 HB2 0.01 0.02 0.05 -0.04 2.97 3.00 1zlcA14 CYS 4 HB3 0.01 0.05 -0.11 -0.04 2.97 2.88 1zlcA14 CYS 5 H 0.01 -0.02 -1.05 -0.55 8.50 6.89 1zlcA14 CYS 5 HA 0.01 0.15 0.51 -0.75 4.58 4.49 1zlcA14 CYS 5 HB2 0.01 -0.08 -0.10 -0.04 2.97 2.76 1zlcA14 CYS 5 HB3 0.00 0.16 -0.11 -0.04 2.97 2.98 1zlcA14 SER 6 H 0.00 0.24 -0.23 -0.55 8.46 7.93 1zlcA14 SER 6 HA 0.00 0.07 0.41 -0.75 4.49 4.22 1zlcA14 SER 6 HB2 0.00 0.15 0.19 -0.04 3.95 4.25 1zlcA14 SER 6 HB3 0.00 -0.05 0.00 -0.04 3.93 3.85 1zlcA14 ASN 7 H 0.01 0.12 -0.38 -0.55 8.53 7.73 1zlcA14 ASN 7 HA 0.00 0.25 0.82 -0.75 4.76 5.08 1zlcA14 ASN 7 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1zlcA14 ASN 7 HB3 0.01 -0.17 0.06 -0.04 2.79 2.65 1zlcA14 ASN 7 HD21 0.00 -0.01 -0.09 -0.04 7.03 6.90 1zlcA14 ASN 7 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 1zlcA14 PRO 8 HA 0.01 0.16 0.40 -0.51 4.44 4.50 1zlcA14 PRO 8 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1zlcA14 PRO 8 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1zlcA14 PRO 8 HG2 0.01 0.00 0.00 -0.04 2.03 2.00 1zlcA14 PRO 8 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1zlcA14 PRO 8 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 1zlcA14 PRO 8 HD3 0.00 0.31 0.23 -0.04 3.65 4.15 1zlcA14 VAL 9 H 0.01 0.02 -0.51 -0.55 8.24 7.21 1zlcA14 VAL 9 HA 0.02 0.19 0.62 -0.75 4.13 4.20 1zlcA14 VAL 9 HB 0.01 -0.09 0.10 -0.04 2.12 2.10 1zlcA14 VAL 9 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1zlcA14 VAL 9 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1zlcA14 CYS 10 H 0.02 0.08 -0.00 -0.55 8.50 8.05 1zlcA14 CYS 10 HA 0.04 0.06 0.39 -0.75 4.58 4.32 1zlcA14 CYS 10 HB2 0.01 -0.05 0.14 -0.04 2.97 3.04 1zlcA14 CYS 10 HB3 0.02 0.22 0.11 -0.04 2.97 3.28 1zlcA14 THR 11 H 0.02 0.29 -0.29 -0.55 8.28 7.75 1zlcA14 THR 11 HA 0.02 0.04 0.20 -0.75 4.39 3.90 1zlcA14 THR 11 HB 0.01 0.25 0.10 -0.04 4.32 4.64 1zlcA14 THR 11 HG23 0.01 -0.03 -0.15 -0.04 1.22 1.01 1zlcA14 VAL 12 H 0.03 0.27 -0.60 -0.55 8.24 7.38 1zlcA14 VAL 12 HA 0.00 0.04 0.37 -0.75 4.13 3.79 1zlcA14 VAL 12 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1zlcA14 VAL 12 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 1zlcA14 VAL 12 HG23 0.01 0.05 0.08 -0.04 0.95 1.05 1zlcA14 HIS 13 H 0.11 0.21 -0.08 -0.55 8.41 8.10 1zlcA14 HIS 13 HA 0.00 0.10 0.59 -0.75 4.63 4.56 1zlcA14 HIS 13 HB2 0.00 -0.03 0.11 -0.04 3.26 3.31 1zlcA14 HIS 13 HB3 0.00 -0.01 0.06 -0.04 3.20 3.21 1zlcA14 HIS 13 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 1zlcA14 HIS 13 HE1 0.00 -0.01 0.04 -0.04 7.75 7.73 1zlcA14 ASN 14 H 0.07 0.28 -0.87 -0.55 8.53 7.46 1zlcA14 ASN 14 HA 0.06 0.12 0.80 -0.75 4.76 4.99 1zlcA14 ASN 14 HB2 0.04 0.22 -0.21 -0.04 2.88 2.89 1zlcA14 ASN 14 HB3 0.02 -0.17 0.09 -0.04 2.79 2.70 1zlcA14 ASN 14 HD21 0.05 0.21 -0.49 -0.04 7.03 6.75 1zlcA14 ASN 14 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.61 1zlcA14 PRO 15 HA 0.01 0.07 0.58 -0.51 4.44 4.60 1zlcA14 PRO 15 HB2 0.00 -0.02 0.18 -0.04 2.28 2.40 1zlcA14 PRO 15 HB3 0.00 0.12 0.13 -0.04 2.02 2.24 1zlcA14 PRO 15 HG2 0.01 -0.03 -0.08 -0.04 2.03 1.89 1zlcA14 PRO 15 HG3 -0.01 0.14 0.08 -0.04 2.03 2.20 1zlcA14 PRO 15 HD2 0.05 0.06 -0.14 -0.04 3.68 3.60 1zlcA14 PRO 15 HD3 0.04 0.22 -0.33 -0.04 3.65 3.54 1zlcA14 GLN 16 H 0.02 0.08 -0.62 -0.55 8.47 7.41 1zlcA14 GLN 16 HA 0.01 0.26 0.82 -0.75 4.36 4.69 1zlcA14 GLN 16 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 1zlcA14 GLN 16 HB3 0.02 0.04 -0.03 -0.04 2.02 2.00 1zlcA14 GLN 16 HG2 0.03 -0.01 -0.05 -0.04 2.40 2.32 1zlcA14 GLN 16 HG3 0.02 -0.00 -0.16 -0.04 2.39 2.20 1zlcA14 GLN 16 HE21 0.04 0.04 -0.02 -0.04 6.97 6.98 1zlcA14 GLN 16 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1zlcA14 ILE 17 H 0.01 0.05 -0.09 -0.55 8.25 7.67 1zlcA14 ILE 17 HA 0.01 0.26 0.90 -0.75 4.18 4.59 1zlcA14 ILE 17 HB 0.01 -0.02 -0.05 -0.04 1.89 1.78 1zlcA14 ILE 17 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 1zlcA14 ILE 17 HG13 0.01 -0.13 -0.00 -0.04 1.21 1.05 1zlcA14 ILE 17 HG23 0.01 0.01 -0.04 -0.04 0.93 0.86 1zlcA14 ILE 17 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1zlcA14 CYS 18 H 0.01 0.02 -0.06 -0.55 8.50 7.92 1zlcA14 CYS 18 HA 0.00 0.26 0.69 -0.75 4.58 4.78 1zlcA14 CYS 18 HB2 0.01 -0.05 -0.06 -0.04 2.97 2.83 1zlcA14 CYS 18 HB3 0.01 0.07 0.04 -0.04 2.97 3.04