============================================================================= 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 -2.813 -8.925 2.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA10 ARG 1 HA 0.00 -0.10 0.21 -0.75 4.34 3.70 1zlcA10 ARG 1 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1zlcA10 ARG 1 HB3 0.00 -0.02 0.09 -0.04 1.80 1.82 1zlcA10 ARG 1 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 1zlcA10 ARG 1 HG3 0.00 0.05 -0.15 -0.04 1.67 1.54 1zlcA10 ARG 1 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 1zlcA10 ARG 1 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1zlcA10 ASP 2 H 0.00 0.07 0.04 -0.55 8.40 7.96 1zlcA10 ASP 2 HA 0.00 0.13 0.38 -0.75 4.63 4.39 1zlcA10 ASP 2 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 1zlcA10 ASP 2 HB3 0.01 -0.20 0.02 -0.04 2.70 2.48 1zlcA10 PRO 3 HA 0.00 0.24 0.63 -0.51 4.44 4.80 1zlcA10 PRO 3 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1zlcA10 PRO 3 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1zlcA10 PRO 3 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 1zlcA10 PRO 3 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1zlcA10 PRO 3 HD2 0.00 0.03 0.23 -0.04 3.68 3.91 1zlcA10 PRO 3 HD3 0.00 0.23 0.23 -0.04 3.65 4.07 1zlcA10 CYS 4 H 0.00 0.22 0.08 -0.55 8.50 8.26 1zlcA10 CYS 4 HA 0.00 0.08 0.40 -0.75 4.58 4.30 1zlcA10 CYS 4 HB2 0.01 0.00 0.07 -0.04 2.97 3.01 1zlcA10 CYS 4 HB3 0.01 0.05 -0.10 -0.04 2.97 2.89 1zlcA10 CYS 5 H 0.00 -0.00 -1.09 -0.55 8.50 6.86 1zlcA10 CYS 5 HA 0.01 0.11 0.40 -0.75 4.58 4.34 1zlcA10 CYS 5 HB2 0.00 0.21 -0.19 -0.04 2.97 2.95 1zlcA10 CYS 5 HB3 0.00 0.06 -0.11 -0.04 2.97 2.88 1zlcA10 SER 6 H 0.00 0.32 -0.26 -0.55 8.46 7.98 1zlcA10 SER 6 HA -0.00 0.07 0.38 -0.75 4.49 4.19 1zlcA10 SER 6 HB2 -0.00 0.18 0.18 -0.04 3.95 4.27 1zlcA10 SER 6 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.83 1zlcA10 ASN 7 H -0.00 0.12 -0.54 -0.55 8.53 7.57 1zlcA10 ASN 7 HA -0.01 0.24 0.82 -0.75 4.76 5.06 1zlcA10 ASN 7 HB2 -0.01 0.02 0.15 -0.04 2.88 3.01 1zlcA10 ASN 7 HB3 -0.01 -0.21 0.07 -0.04 2.79 2.60 1zlcA10 ASN 7 HD21 -0.00 -0.06 -0.22 -0.04 7.03 6.71 1zlcA10 ASN 7 HD22 -0.00 0.02 -0.09 -0.04 7.74 7.63 1zlcA10 PRO 8 HA -0.00 0.13 0.31 -0.51 4.44 4.37 1zlcA10 PRO 8 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 1zlcA10 PRO 8 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1zlcA10 PRO 8 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1zlcA10 PRO 8 HG3 -0.00 0.11 0.06 -0.04 2.03 2.16 1zlcA10 PRO 8 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 1zlcA10 PRO 8 HD3 -0.00 0.45 0.32 -0.04 3.65 4.37 1zlcA10 VAL 9 H -0.02 0.01 -0.64 -0.55 8.24 7.04 1zlcA10 VAL 9 HA -0.04 0.15 0.53 -0.75 4.13 4.02 1zlcA10 VAL 9 HB -0.04 -0.07 0.08 -0.04 2.12 2.05 1zlcA10 VAL 9 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.80 1zlcA10 VAL 9 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1zlcA10 CYS 10 H -0.02 0.10 0.00 -0.55 8.50 8.03 1zlcA10 CYS 10 HA -0.03 0.04 0.40 -0.75 4.58 4.23 1zlcA10 CYS 10 HB2 -0.01 -0.06 0.19 -0.04 2.97 3.04 1zlcA10 CYS 10 HB3 0.00 0.29 0.12 -0.04 2.97 3.33 1zlcA10 THR 11 H 0.00 0.50 -0.17 -0.55 8.28 8.06 1zlcA10 THR 11 HA 0.02 -0.02 0.23 -0.75 4.39 3.86 1zlcA10 THR 11 HB 0.01 0.16 0.03 -0.04 4.32 4.47 1zlcA10 THR 11 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1zlcA10 VAL 12 H 0.02 0.28 -0.67 -0.55 8.24 7.32 1zlcA10 VAL 12 HA 0.05 0.05 0.37 -0.75 4.13 3.85 1zlcA10 VAL 12 HB 0.06 0.03 0.10 -0.04 2.12 2.27 1zlcA10 VAL 12 HG13 0.11 -0.02 -0.02 -0.04 0.97 0.99 1zlcA10 VAL 12 HG23 0.01 0.03 0.11 -0.04 0.95 1.06 1zlcA10 HIS 13 H 0.13 0.27 -0.08 -0.55 8.41 8.19 1zlcA10 HIS 13 HA 0.00 0.10 0.61 -0.75 4.63 4.59 1zlcA10 HIS 13 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1zlcA10 HIS 13 HB3 0.00 -0.05 0.19 -0.04 3.20 3.30 1zlcA10 HIS 13 HD2 0.00 -0.02 -0.26 -0.04 6.97 6.65 1zlcA10 HIS 13 HE1 0.00 -0.02 0.00 -0.04 7.75 7.68 1zlcA10 ASN 14 H 0.07 0.32 -0.94 -0.55 8.53 7.43 1zlcA10 ASN 14 HA 0.03 0.14 0.85 -0.75 4.76 5.02 1zlcA10 ASN 14 HB2 0.03 0.20 -0.22 -0.04 2.88 2.85 1zlcA10 ASN 14 HB3 0.02 -0.21 0.11 -0.04 2.79 2.67 1zlcA10 ASN 14 HD21 0.07 0.03 -0.67 -0.04 7.03 6.42 1zlcA10 ASN 14 HD22 0.04 -0.06 -0.08 -0.04 7.74 7.60 1zlcA10 PRO 15 HA 0.01 0.15 0.57 -0.51 4.44 4.66 1zlcA10 PRO 15 HB2 0.00 0.00 0.16 -0.04 2.28 2.40 1zlcA10 PRO 15 HB3 0.01 0.12 0.09 -0.04 2.02 2.21 1zlcA10 PRO 15 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.89 1zlcA10 PRO 15 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1zlcA10 PRO 15 HD2 0.01 0.07 -0.06 -0.04 3.68 3.65 1zlcA10 PRO 15 HD3 0.02 0.15 -0.46 -0.04 3.65 3.32 1zlcA10 GLN 16 H 0.01 0.01 -0.56 -0.55 8.47 7.38 1zlcA10 GLN 16 HA 0.00 0.25 0.78 -0.75 4.36 4.64 1zlcA10 GLN 16 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 1zlcA10 GLN 16 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1zlcA10 GLN 16 HG2 -0.00 0.05 -0.08 -0.04 2.40 2.33 1zlcA10 GLN 16 HG3 0.00 -0.06 -0.13 -0.04 2.39 2.17 1zlcA10 GLN 16 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1zlcA10 GLN 16 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1zlcA10 ILE 17 H 0.01 -0.03 -0.05 -0.55 8.25 7.63 1zlcA10 ILE 17 HA 0.00 0.26 0.88 -0.75 4.18 4.57 1zlcA10 ILE 17 HB 0.01 -0.01 -0.04 -0.04 1.89 1.80 1zlcA10 ILE 17 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 1zlcA10 ILE 17 HG13 0.01 -0.09 0.00 -0.04 1.21 1.09 1zlcA10 ILE 17 HG23 0.00 0.02 -0.02 -0.04 0.93 0.90 1zlcA10 ILE 17 HD13 0.01 0.08 -0.04 -0.04 0.88 0.89 1zlcA10 CYS 18 H 0.01 0.05 -0.02 -0.55 8.50 7.99 1zlcA10 CYS 18 HA 0.01 0.16 0.26 -0.75 4.58 4.24 1zlcA10 CYS 18 HB2 0.01 0.03 0.05 -0.04 2.97 3.01 1zlcA10 CYS 18 HB3 0.01 0.09 -0.25 -0.04 2.97 2.77