============================================================================= 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 -3.132 -9.347 0.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA12 ARG 1 HA 0.00 -0.07 0.17 -0.75 4.34 3.69 1zlcA12 ARG 1 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1zlcA12 ARG 1 HB3 0.00 0.03 0.02 -0.04 1.80 1.82 1zlcA12 ARG 1 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1zlcA12 ARG 1 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 1zlcA12 ARG 1 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1zlcA12 ARG 1 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1zlcA12 ASP 2 H 0.00 0.06 0.03 -0.55 8.40 7.95 1zlcA12 ASP 2 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1zlcA12 ASP 2 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1zlcA12 ASP 2 HB3 0.01 -0.20 0.03 -0.04 2.70 2.49 1zlcA12 PRO 3 HA 0.00 0.24 0.63 -0.51 4.44 4.80 1zlcA12 PRO 3 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1zlcA12 PRO 3 HB3 0.00 0.11 0.11 -0.04 2.02 2.19 1zlcA12 PRO 3 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 1zlcA12 PRO 3 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1zlcA12 PRO 3 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 1zlcA12 PRO 3 HD3 0.00 0.22 0.23 -0.04 3.65 4.07 1zlcA12 CYS 4 H 0.01 0.22 0.09 -0.55 8.50 8.26 1zlcA12 CYS 4 HA 0.01 0.07 0.41 -0.75 4.58 4.31 1zlcA12 CYS 4 HB2 0.01 0.01 0.07 -0.04 2.97 3.02 1zlcA12 CYS 4 HB3 0.02 0.06 -0.11 -0.04 2.97 2.90 1zlcA12 CYS 5 H 0.01 -0.01 -1.07 -0.55 8.50 6.87 1zlcA12 CYS 5 HA 0.01 0.15 0.46 -0.75 4.58 4.45 1zlcA12 CYS 5 HB2 0.01 -0.16 -0.13 -0.04 2.97 2.64 1zlcA12 CYS 5 HB3 0.00 0.15 -0.21 -0.04 2.97 2.88 1zlcA12 SER 6 H 0.00 0.30 -0.28 -0.55 8.46 7.94 1zlcA12 SER 6 HA 0.00 0.07 0.39 -0.75 4.49 4.20 1zlcA12 SER 6 HB2 0.00 0.07 0.17 -0.04 3.95 4.16 1zlcA12 SER 6 HB3 0.00 -0.04 0.00 -0.04 3.93 3.86 1zlcA12 ASN 7 H 0.01 0.11 -0.40 -0.55 8.53 7.70 1zlcA12 ASN 7 HA 0.00 0.25 0.81 -0.75 4.76 5.07 1zlcA12 ASN 7 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 1zlcA12 ASN 7 HB3 0.00 -0.08 0.08 -0.04 2.79 2.75 1zlcA12 ASN 7 HD21 0.00 0.08 -0.02 -0.04 7.03 7.05 1zlcA12 ASN 7 HD22 0.00 0.01 -0.07 -0.04 7.74 7.65 1zlcA12 PRO 8 HA 0.01 0.17 0.40 -0.51 4.44 4.51 1zlcA12 PRO 8 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1zlcA12 PRO 8 HB3 0.01 0.08 0.09 -0.04 2.02 2.15 1zlcA12 PRO 8 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1zlcA12 PRO 8 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1zlcA12 PRO 8 HD2 0.00 0.02 0.22 -0.04 3.68 3.89 1zlcA12 PRO 8 HD3 0.00 0.30 0.23 -0.04 3.65 4.14 1zlcA12 VAL 9 H 0.01 0.02 -0.50 -0.55 8.24 7.22 1zlcA12 VAL 9 HA 0.02 0.19 0.63 -0.75 4.13 4.22 1zlcA12 VAL 9 HB 0.01 -0.09 0.10 -0.04 2.12 2.10 1zlcA12 VAL 9 HG13 0.01 0.02 -0.08 -0.04 0.97 0.87 1zlcA12 VAL 9 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1zlcA12 CYS 10 H 0.01 0.09 0.01 -0.55 8.50 8.06 1zlcA12 CYS 10 HA 0.04 0.04 0.38 -0.75 4.58 4.29 1zlcA12 CYS 10 HB2 0.01 -0.06 0.16 -0.04 2.97 3.04 1zlcA12 CYS 10 HB3 0.02 0.29 0.10 -0.04 2.97 3.33 1zlcA12 THR 11 H 0.02 0.25 -0.40 -0.55 8.28 7.60 1zlcA12 THR 11 HA 0.02 0.03 0.21 -0.75 4.39 3.90 1zlcA12 THR 11 HB 0.01 0.18 0.08 -0.04 4.32 4.55 1zlcA12 THR 11 HG23 0.01 -0.06 -0.14 -0.04 1.22 1.00 1zlcA12 VAL 12 H 0.03 0.31 -0.56 -0.55 8.24 7.47 1zlcA12 VAL 12 HA 0.00 0.06 0.35 -0.75 4.13 3.79 1zlcA12 VAL 12 HB 0.05 -0.02 0.08 -0.04 2.12 2.20 1zlcA12 VAL 12 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 1zlcA12 VAL 12 HG23 0.02 0.06 0.09 -0.04 0.95 1.07 1zlcA12 HIS 13 H 0.12 0.21 -0.10 -0.55 8.41 8.09 1zlcA12 HIS 13 HA 0.00 0.07 0.51 -0.75 4.63 4.46 1zlcA12 HIS 13 HB2 0.00 -0.03 0.13 -0.04 3.26 3.33 1zlcA12 HIS 13 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 1zlcA12 HIS 13 HD2 0.00 -0.01 0.10 -0.04 6.97 7.01 1zlcA12 HIS 13 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1zlcA12 ASN 14 H 0.05 0.30 -0.89 -0.55 8.53 7.44 1zlcA12 ASN 14 HA 0.04 0.13 0.83 -0.75 4.76 5.01 1zlcA12 ASN 14 HB2 0.04 0.14 -0.18 -0.04 2.88 2.84 1zlcA12 ASN 14 HB3 0.02 -0.16 0.13 -0.04 2.79 2.74 1zlcA12 ASN 14 HD21 0.09 0.14 -0.50 -0.04 7.03 6.72 1zlcA12 ASN 14 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 1zlcA12 PRO 15 HA 0.00 0.21 0.55 -0.51 4.44 4.69 1zlcA12 PRO 15 HB2 -0.01 -0.03 0.18 -0.04 2.28 2.38 1zlcA12 PRO 15 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1zlcA12 PRO 15 HG2 -0.02 -0.05 -0.07 -0.04 2.03 1.85 1zlcA12 PRO 15 HG3 -0.04 0.11 0.07 -0.04 2.03 2.13 1zlcA12 PRO 15 HD2 -0.01 0.04 -0.13 -0.04 3.68 3.55 1zlcA12 PRO 15 HD3 -0.02 0.23 -0.41 -0.04 3.65 3.42 1zlcA12 GLN 16 H 0.01 0.06 -0.68 -0.55 8.47 7.31 1zlcA12 GLN 16 HA 0.00 0.23 0.76 -0.75 4.36 4.59 1zlcA12 GLN 16 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.10 1zlcA12 GLN 16 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.89 1zlcA12 GLN 16 HG2 0.00 0.02 0.08 -0.04 2.40 2.47 1zlcA12 GLN 16 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1zlcA12 GLN 16 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1zlcA12 GLN 16 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1zlcA12 ILE 17 H 0.01 0.03 -0.02 -0.55 8.25 7.71 1zlcA12 ILE 17 HA 0.00 0.25 0.91 -0.75 4.18 4.59 1zlcA12 ILE 17 HB 0.00 0.01 -0.01 -0.04 1.89 1.86 1zlcA12 ILE 17 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 1zlcA12 ILE 17 HG13 0.01 -0.09 -0.01 -0.04 1.21 1.08 1zlcA12 ILE 17 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1zlcA12 ILE 17 HD13 0.01 0.06 0.00 -0.04 0.88 0.91 1zlcA12 CYS 18 H 0.01 0.11 0.06 -0.55 8.50 8.13 1zlcA12 CYS 18 HA 0.00 0.16 0.38 -0.75 4.58 4.37 1zlcA12 CYS 18 HB2 0.01 0.11 0.10 -0.04 2.97 3.15 1zlcA12 CYS 18 HB3 0.01 0.04 0.05 -0.04 2.97 3.02