============================================================================= 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 -2.857 -9.295 -0.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA7 ARG 1 HA 0.00 -0.10 0.20 -0.75 4.34 3.70 1zlcA7 ARG 1 HB2 0.00 -0.03 0.06 -0.04 1.90 1.90 1zlcA7 ARG 1 HB3 0.00 0.04 -0.07 -0.04 1.80 1.74 1zlcA7 ARG 1 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 1zlcA7 ARG 1 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1zlcA7 ARG 1 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1zlcA7 ARG 1 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1zlcA7 ASP 2 H 0.00 0.07 0.05 -0.55 8.40 7.98 1zlcA7 ASP 2 HA 0.00 0.14 0.44 -0.75 4.63 4.46 1zlcA7 ASP 2 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 1zlcA7 ASP 2 HB3 0.01 -0.18 -0.05 -0.04 2.70 2.43 1zlcA7 PRO 3 HA 0.00 0.22 0.63 -0.51 4.44 4.78 1zlcA7 PRO 3 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1zlcA7 PRO 3 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 1zlcA7 PRO 3 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 1zlcA7 PRO 3 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 1zlcA7 PRO 3 HD2 0.00 0.02 0.24 -0.04 3.68 3.91 1zlcA7 PRO 3 HD3 0.00 0.27 0.26 -0.04 3.65 4.13 1zlcA7 CYS 4 H 0.00 0.23 0.10 -0.55 8.50 8.28 1zlcA7 CYS 4 HA 0.00 0.07 0.40 -0.75 4.58 4.30 1zlcA7 CYS 4 HB2 0.00 0.01 0.06 -0.04 2.97 3.01 1zlcA7 CYS 4 HB3 0.01 0.07 -0.14 -0.04 2.97 2.86 1zlcA7 CYS 5 H 0.01 -0.00 -1.06 -0.55 8.50 6.90 1zlcA7 CYS 5 HA 0.01 0.13 0.45 -0.75 4.58 4.42 1zlcA7 CYS 5 HB2 0.01 -0.11 -0.10 -0.04 2.97 2.73 1zlcA7 CYS 5 HB3 0.01 0.16 -0.16 -0.04 2.97 2.94 1zlcA7 SER 6 H 0.00 0.34 -0.25 -0.55 8.46 8.01 1zlcA7 SER 6 HA 0.00 0.07 0.39 -0.75 4.49 4.20 1zlcA7 SER 6 HB2 0.00 0.10 0.14 -0.04 3.95 4.15 1zlcA7 SER 6 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1zlcA7 ASN 7 H 0.01 0.14 -0.42 -0.55 8.53 7.70 1zlcA7 ASN 7 HA 0.00 0.25 0.82 -0.75 4.76 5.09 1zlcA7 ASN 7 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 1zlcA7 ASN 7 HB3 0.01 -0.23 0.15 -0.04 2.79 2.68 1zlcA7 ASN 7 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1zlcA7 ASN 7 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1zlcA7 PRO 8 HA 0.01 0.12 0.29 -0.51 4.44 4.35 1zlcA7 PRO 8 HB2 0.01 0.02 0.00 -0.04 2.28 2.27 1zlcA7 PRO 8 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1zlcA7 PRO 8 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1zlcA7 PRO 8 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1zlcA7 PRO 8 HD2 0.00 0.04 0.28 -0.04 3.68 3.96 1zlcA7 PRO 8 HD3 0.00 0.32 0.18 -0.04 3.65 4.11 1zlcA7 VAL 9 H 0.01 0.00 -0.70 -0.55 8.24 7.00 1zlcA7 VAL 9 HA 0.02 0.15 0.52 -0.75 4.13 4.06 1zlcA7 VAL 9 HB 0.01 -0.07 0.08 -0.04 2.12 2.10 1zlcA7 VAL 9 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1zlcA7 VAL 9 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1zlcA7 CYS 10 H 0.02 0.10 0.03 -0.55 8.50 8.10 1zlcA7 CYS 10 HA 0.04 0.06 0.47 -0.75 4.58 4.39 1zlcA7 CYS 10 HB2 0.01 -0.07 0.18 -0.04 2.97 3.05 1zlcA7 CYS 10 HB3 0.01 0.28 0.17 -0.04 2.97 3.39 1zlcA7 THR 11 H 0.02 0.55 -0.08 -0.55 8.28 8.23 1zlcA7 THR 11 HA 0.02 -0.02 0.19 -0.75 4.39 3.83 1zlcA7 THR 11 HB 0.01 -0.05 -0.04 -0.04 4.32 4.20 1zlcA7 THR 11 HG23 0.01 0.04 -0.17 -0.04 1.22 1.06 1zlcA7 VAL 12 H 0.03 0.26 -0.70 -0.55 8.24 7.28 1zlcA7 VAL 12 HA 0.00 0.03 0.34 -0.75 4.13 3.75 1zlcA7 VAL 12 HB 0.03 0.02 0.09 -0.04 2.12 2.22 1zlcA7 VAL 12 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1zlcA7 VAL 12 HG23 0.01 0.04 0.10 -0.04 0.95 1.06 1zlcA7 HIS 13 H 0.11 0.28 -0.11 -0.55 8.41 8.14 1zlcA7 HIS 13 HA 0.00 0.07 0.54 -0.75 4.63 4.49 1zlcA7 HIS 13 HB2 0.00 -0.03 0.13 -0.04 3.26 3.33 1zlcA7 HIS 13 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 1zlcA7 HIS 13 HD2 0.00 0.00 0.17 -0.04 6.97 7.10 1zlcA7 HIS 13 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1zlcA7 ASN 14 H 0.06 0.33 -0.95 -0.55 8.53 7.43 1zlcA7 ASN 14 HA 0.06 0.14 0.83 -0.75 4.76 5.05 1zlcA7 ASN 14 HB2 0.04 0.13 -0.19 -0.04 2.88 2.82 1zlcA7 ASN 14 HB3 0.03 -0.17 0.13 -0.04 2.79 2.74 1zlcA7 ASN 14 HD21 0.07 0.06 -0.59 -0.04 7.03 6.53 1zlcA7 ASN 14 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.60 1zlcA7 PRO 15 HA 0.01 0.15 0.53 -0.51 4.44 4.62 1zlcA7 PRO 15 HB2 -0.00 -0.01 0.18 -0.04 2.28 2.41 1zlcA7 PRO 15 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1zlcA7 PRO 15 HG2 -0.00 -0.03 -0.07 -0.04 2.03 1.88 1zlcA7 PRO 15 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 1zlcA7 PRO 15 HD2 0.03 0.07 -0.13 -0.04 3.68 3.60 1zlcA7 PRO 15 HD3 0.01 0.20 -0.40 -0.04 3.65 3.42 1zlcA7 GLN 16 H 0.02 0.06 -0.71 -0.55 8.47 7.29 1zlcA7 GLN 16 HA 0.01 0.23 0.76 -0.75 4.36 4.60 1zlcA7 GLN 16 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.09 1zlcA7 GLN 16 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.89 1zlcA7 GLN 16 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 1zlcA7 GLN 16 HG3 0.01 0.04 0.09 -0.04 2.39 2.49 1zlcA7 GLN 16 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1zlcA7 GLN 16 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1zlcA7 ILE 17 H 0.01 0.01 -0.01 -0.55 8.25 7.71 1zlcA7 ILE 17 HA 0.01 0.24 0.91 -0.75 4.18 4.58 1zlcA7 ILE 17 HB 0.01 -0.00 -0.01 -0.04 1.89 1.84 1zlcA7 ILE 17 HG12 0.01 0.04 0.06 -0.04 1.49 1.56 1zlcA7 ILE 17 HG13 0.01 -0.09 -0.00 -0.04 1.21 1.08 1zlcA7 ILE 17 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 1zlcA7 ILE 17 HD13 0.01 0.06 0.01 -0.04 0.88 0.92 1zlcA7 CYS 18 H 0.01 0.06 0.07 -0.55 8.50 8.09 1zlcA7 CYS 18 HA 0.00 0.13 0.30 -0.75 4.58 4.26 1zlcA7 CYS 18 HB2 0.01 0.09 0.08 -0.04 2.97 3.11 1zlcA7 CYS 18 HB3 0.01 0.03 0.05 -0.04 2.97 3.01