============================================================================= 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 -2.711 -9.366 2.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA9 ARG 1 HA 0.00 -0.05 0.17 -0.75 4.34 3.71 1zlcA9 ARG 1 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1zlcA9 ARG 1 HB3 0.00 0.02 0.05 -0.04 1.80 1.84 1zlcA9 ARG 1 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 1zlcA9 ARG 1 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1zlcA9 ARG 1 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1zlcA9 ARG 1 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1zlcA9 ASP 2 H 0.00 0.10 0.03 -0.55 8.40 7.99 1zlcA9 ASP 2 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1zlcA9 ASP 2 HB2 0.00 0.03 0.00 -0.04 2.71 2.71 1zlcA9 ASP 2 HB3 0.01 -0.18 0.02 -0.04 2.70 2.50 1zlcA9 PRO 3 HA 0.00 0.23 0.62 -0.51 4.44 4.78 1zlcA9 PRO 3 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1zlcA9 PRO 3 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 1zlcA9 PRO 3 HG2 0.01 -0.01 0.15 -0.04 2.03 2.13 1zlcA9 PRO 3 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 1zlcA9 PRO 3 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1zlcA9 PRO 3 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 1zlcA9 CYS 4 H 0.01 0.22 0.08 -0.55 8.50 8.27 1zlcA9 CYS 4 HA 0.01 0.07 0.40 -0.75 4.58 4.31 1zlcA9 CYS 4 HB2 0.01 -0.00 0.08 -0.04 2.97 3.02 1zlcA9 CYS 4 HB3 0.02 0.08 -0.12 -0.04 2.97 2.90 1zlcA9 CYS 5 H 0.01 -0.01 -1.09 -0.55 8.50 6.86 1zlcA9 CYS 5 HA 0.00 0.13 0.47 -0.75 4.58 4.43 1zlcA9 CYS 5 HB2 0.00 -0.09 -0.15 -0.04 2.97 2.69 1zlcA9 CYS 5 HB3 0.00 0.21 -0.18 -0.04 2.97 2.96 1zlcA9 SER 6 H 0.00 0.28 -0.26 -0.55 8.46 7.93 1zlcA9 SER 6 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1zlcA9 SER 6 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 1zlcA9 SER 6 HB3 0.00 -0.05 -0.00 -0.04 3.93 3.83 1zlcA9 ASN 7 H 0.00 0.15 -0.38 -0.55 8.53 7.76 1zlcA9 ASN 7 HA -0.00 0.25 0.83 -0.75 4.76 5.08 1zlcA9 ASN 7 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 1zlcA9 ASN 7 HB3 0.00 -0.10 0.06 -0.04 2.79 2.71 1zlcA9 ASN 7 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1zlcA9 ASN 7 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1zlcA9 PRO 8 HA -0.01 0.13 0.31 -0.51 4.44 4.35 1zlcA9 PRO 8 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 1zlcA9 PRO 8 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1zlcA9 PRO 8 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1zlcA9 PRO 8 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 1zlcA9 PRO 8 HD2 -0.00 0.02 0.22 -0.04 3.68 3.88 1zlcA9 PRO 8 HD3 -0.00 0.42 0.30 -0.04 3.65 4.33 1zlcA9 VAL 9 H -0.01 0.06 -0.41 -0.55 8.24 7.34 1zlcA9 VAL 9 HA -0.03 0.12 0.44 -0.75 4.13 3.91 1zlcA9 VAL 9 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1zlcA9 VAL 9 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1zlcA9 VAL 9 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.88 1zlcA9 CYS 10 H 0.00 0.07 -0.13 -0.55 8.50 7.89 1zlcA9 CYS 10 HA 0.03 0.01 0.39 -0.75 4.58 4.26 1zlcA9 CYS 10 HB2 0.01 0.02 0.25 -0.04 2.97 3.21 1zlcA9 CYS 10 HB3 0.01 0.12 0.14 -0.04 2.97 3.21 1zlcA9 THR 11 H -0.00 0.54 -0.09 -0.55 8.28 8.18 1zlcA9 THR 11 HA 0.00 0.01 0.20 -0.75 4.39 3.86 1zlcA9 THR 11 HB -0.00 0.12 0.04 -0.04 4.32 4.43 1zlcA9 THR 11 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.07 1zlcA9 VAL 12 H -0.04 0.27 -0.77 -0.55 8.24 7.15 1zlcA9 VAL 12 HA -0.06 0.03 0.40 -0.75 4.13 3.74 1zlcA9 VAL 12 HB -0.26 0.03 0.13 -0.04 2.12 1.98 1zlcA9 VAL 12 HG13 -0.21 -0.03 -0.01 -0.04 0.97 0.68 1zlcA9 VAL 12 HG23 -0.08 0.00 0.12 -0.04 0.95 0.95 1zlcA9 HIS 13 H -0.02 0.31 0.00 -0.55 8.41 8.16 1zlcA9 HIS 13 HA 0.00 0.13 0.72 -0.75 4.63 4.72 1zlcA9 HIS 13 HB2 0.00 0.02 0.13 -0.04 3.26 3.38 1zlcA9 HIS 13 HB3 0.00 -0.05 0.20 -0.04 3.20 3.31 1zlcA9 HIS 13 HD2 0.00 -0.02 0.01 -0.04 6.97 6.91 1zlcA9 HIS 13 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1zlcA9 ASN 14 H 0.04 0.28 -0.81 -0.55 8.53 7.50 1zlcA9 ASN 14 HA 0.04 0.12 0.74 -0.75 4.76 4.92 1zlcA9 ASN 14 HB2 0.03 0.23 -0.26 -0.04 2.88 2.85 1zlcA9 ASN 14 HB3 0.02 -0.20 0.07 -0.04 2.79 2.64 1zlcA9 ASN 14 HD21 0.07 0.06 -0.58 -0.04 7.03 6.53 1zlcA9 ASN 14 HD22 0.03 -0.06 -0.03 -0.04 7.74 7.64 1zlcA9 PRO 15 HA 0.01 0.13 0.55 -0.51 4.44 4.62 1zlcA9 PRO 15 HB2 0.01 -0.00 0.16 -0.04 2.28 2.41 1zlcA9 PRO 15 HB3 0.01 0.12 0.12 -0.04 2.02 2.22 1zlcA9 PRO 15 HG2 0.02 -0.02 -0.09 -0.04 2.03 1.91 1zlcA9 PRO 15 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 1zlcA9 PRO 15 HD2 0.04 0.07 -0.12 -0.04 3.68 3.62 1zlcA9 PRO 15 HD3 0.05 0.17 -0.31 -0.04 3.65 3.52 1zlcA9 GLN 16 H 0.01 0.00 -0.66 -0.55 8.47 7.28 1zlcA9 GLN 16 HA 0.01 0.23 0.75 -0.75 4.36 4.60 1zlcA9 GLN 16 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 1zlcA9 GLN 16 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.89 1zlcA9 GLN 16 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1zlcA9 GLN 16 HG3 0.01 0.02 0.08 -0.04 2.39 2.45 1zlcA9 GLN 16 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1zlcA9 GLN 16 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1zlcA9 ILE 17 H 0.01 -0.03 -0.08 -0.55 8.25 7.60 1zlcA9 ILE 17 HA 0.00 0.24 0.90 -0.75 4.18 4.57 1zlcA9 ILE 17 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 1zlcA9 ILE 17 HG12 0.01 0.04 0.00 -0.04 1.49 1.50 1zlcA9 ILE 17 HG13 0.01 -0.11 -0.03 -0.04 1.21 1.03 1zlcA9 ILE 17 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1zlcA9 ILE 17 HD13 0.01 0.05 -0.03 -0.04 0.88 0.87 1zlcA9 CYS 18 H 0.01 0.07 0.04 -0.55 8.50 8.06 1zlcA9 CYS 18 HA 0.00 0.21 0.58 -0.75 4.58 4.62 1zlcA9 CYS 18 HB2 0.00 -0.13 -0.04 -0.04 2.97 2.76 1zlcA9 CYS 18 HB3 0.00 0.12 0.08 -0.04 2.97 3.14