============================================================================= 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 -2.793 -8.747 3.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA17 ARG 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.70 1zlcA17 ARG 1 HB2 0.00 0.05 -0.05 -0.04 1.90 1.86 1zlcA17 ARG 1 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 1zlcA17 ARG 1 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1zlcA17 ARG 1 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1zlcA17 ARG 1 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 1zlcA17 ARG 1 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1zlcA17 ASP 2 H 0.00 0.07 0.05 -0.55 8.40 7.97 1zlcA17 ASP 2 HA 0.00 0.20 0.59 -0.75 4.63 4.68 1zlcA17 ASP 2 HB2 0.00 -0.07 -0.02 -0.04 2.71 2.58 1zlcA17 ASP 2 HB3 0.01 -0.05 0.09 -0.04 2.70 2.71 1zlcA17 PRO 3 HA 0.00 0.22 0.62 -0.51 4.44 4.78 1zlcA17 PRO 3 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1zlcA17 PRO 3 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1zlcA17 PRO 3 HG2 0.01 -0.01 0.15 -0.04 2.03 2.13 1zlcA17 PRO 3 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 1zlcA17 PRO 3 HD2 0.01 0.03 0.24 -0.04 3.68 3.91 1zlcA17 PRO 3 HD3 0.00 0.27 0.25 -0.04 3.65 4.13 1zlcA17 CYS 4 H 0.01 0.23 0.10 -0.55 8.50 8.28 1zlcA17 CYS 4 HA 0.01 0.07 0.40 -0.75 4.58 4.30 1zlcA17 CYS 4 HB2 0.01 0.00 0.09 -0.04 2.97 3.03 1zlcA17 CYS 4 HB3 0.02 0.07 -0.09 -0.04 2.97 2.92 1zlcA17 CYS 5 H 0.01 -0.02 -1.06 -0.55 8.50 6.88 1zlcA17 CYS 5 HA 0.00 0.14 0.42 -0.75 4.58 4.40 1zlcA17 CYS 5 HB2 0.00 -0.14 -0.12 -0.04 2.97 2.67 1zlcA17 CYS 5 HB3 0.00 0.13 -0.16 -0.04 2.97 2.90 1zlcA17 SER 6 H 0.00 0.32 -0.22 -0.55 8.46 8.02 1zlcA17 SER 6 HA 0.00 0.08 0.41 -0.75 4.49 4.23 1zlcA17 SER 6 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 1zlcA17 SER 6 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1zlcA17 ASN 7 H 0.01 0.13 -0.54 -0.55 8.53 7.58 1zlcA17 ASN 7 HA 0.00 0.24 0.83 -0.75 4.76 5.08 1zlcA17 ASN 7 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 1zlcA17 ASN 7 HB3 0.01 -0.28 0.08 -0.04 2.79 2.57 1zlcA17 ASN 7 HD21 0.01 0.03 -0.07 -0.04 7.03 6.95 1zlcA17 ASN 7 HD22 0.01 0.02 -0.04 -0.04 7.74 7.68 1zlcA17 PRO 8 HA -0.00 0.13 0.31 -0.51 4.44 4.38 1zlcA17 PRO 8 HB2 -0.00 0.00 -0.02 -0.04 2.28 2.22 1zlcA17 PRO 8 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1zlcA17 PRO 8 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1zlcA17 PRO 8 HG3 -0.00 0.11 0.06 -0.04 2.03 2.16 1zlcA17 PRO 8 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 1zlcA17 PRO 8 HD3 0.00 0.44 0.32 -0.04 3.65 4.37 1zlcA17 VAL 9 H 0.01 0.01 -0.61 -0.55 8.24 7.11 1zlcA17 VAL 9 HA 0.01 0.15 0.53 -0.75 4.13 4.07 1zlcA17 VAL 9 HB 0.02 -0.07 0.07 -0.04 2.12 2.11 1zlcA17 VAL 9 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1zlcA17 VAL 9 HG23 0.01 0.01 -0.01 -0.04 0.95 0.93 1zlcA17 CYS 10 H 0.02 0.09 -0.01 -0.55 8.50 8.06 1zlcA17 CYS 10 HA 0.08 0.04 0.40 -0.75 4.58 4.35 1zlcA17 CYS 10 HB2 0.03 -0.08 0.18 -0.04 2.97 3.06 1zlcA17 CYS 10 HB3 0.02 0.32 0.11 -0.04 2.97 3.39 1zlcA17 THR 11 H 0.01 0.49 -0.17 -0.55 8.28 8.06 1zlcA17 THR 11 HA 0.00 0.01 0.23 -0.75 4.39 3.87 1zlcA17 THR 11 HB -0.00 0.15 0.02 -0.04 4.32 4.45 1zlcA17 THR 11 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1zlcA17 VAL 12 H -0.04 0.27 -0.66 -0.55 8.24 7.26 1zlcA17 VAL 12 HA -0.10 0.04 0.37 -0.75 4.13 3.68 1zlcA17 VAL 12 HB -0.33 0.02 0.10 -0.04 2.12 1.86 1zlcA17 VAL 12 HG13 -0.28 -0.02 -0.02 -0.04 0.97 0.61 1zlcA17 VAL 12 HG23 -0.07 0.04 0.10 -0.04 0.95 0.98 1zlcA17 HIS 13 H -0.03 0.27 -0.10 -0.55 8.41 8.00 1zlcA17 HIS 13 HA 0.00 0.13 0.72 -0.75 4.63 4.73 1zlcA17 HIS 13 HB2 0.00 0.01 0.12 -0.04 3.26 3.36 1zlcA17 HIS 13 HB3 0.00 -0.05 0.21 -0.04 3.20 3.32 1zlcA17 HIS 13 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 1zlcA17 HIS 13 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1zlcA17 ASN 14 H 0.01 0.37 -0.86 -0.55 8.53 7.51 1zlcA17 ASN 14 HA 0.03 0.11 0.79 -0.75 4.76 4.94 1zlcA17 ASN 14 HB2 0.02 0.19 -0.30 -0.04 2.88 2.76 1zlcA17 ASN 14 HB3 0.02 -0.20 0.09 -0.04 2.79 2.65 1zlcA17 ASN 14 HD21 0.08 0.08 -0.61 -0.04 7.03 6.54 1zlcA17 ASN 14 HD22 0.04 -0.08 -0.10 -0.04 7.74 7.57 1zlcA17 PRO 15 HA -0.00 0.22 0.56 -0.51 4.44 4.71 1zlcA17 PRO 15 HB2 -0.00 -0.00 0.15 -0.04 2.28 2.39 1zlcA17 PRO 15 HB3 -0.01 0.12 0.10 -0.04 2.02 2.18 1zlcA17 PRO 15 HG2 0.01 -0.01 -0.09 -0.04 2.03 1.89 1zlcA17 PRO 15 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 1zlcA17 PRO 15 HD2 0.02 0.07 -0.13 -0.04 3.68 3.61 1zlcA17 PRO 15 HD3 0.02 0.13 -0.30 -0.04 3.65 3.46 1zlcA17 GLN 16 H 0.01 0.03 -0.59 -0.55 8.47 7.38 1zlcA17 GLN 16 HA 0.01 0.23 0.75 -0.75 4.36 4.59 1zlcA17 GLN 16 HB2 0.01 0.00 -0.02 -0.04 2.15 2.11 1zlcA17 GLN 16 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.90 1zlcA17 GLN 16 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 1zlcA17 GLN 16 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 1zlcA17 GLN 16 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1zlcA17 GLN 16 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1zlcA17 ILE 17 H 0.01 0.01 -0.10 -0.55 8.25 7.62 1zlcA17 ILE 17 HA 0.00 0.25 0.89 -0.75 4.18 4.58 1zlcA17 ILE 17 HB 0.00 -0.01 -0.03 -0.04 1.89 1.82 1zlcA17 ILE 17 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 1zlcA17 ILE 17 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.05 1zlcA17 ILE 17 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.76 1zlcA17 ILE 17 HD13 0.01 0.04 -0.04 -0.04 0.88 0.86 1zlcA17 CYS 18 H 0.00 0.14 0.03 -0.55 8.50 8.13 1zlcA17 CYS 18 HA 0.00 0.13 0.35 -0.75 4.58 4.31 1zlcA17 CYS 18 HB2 -0.00 0.15 0.13 -0.04 2.97 3.22 1zlcA17 CYS 18 HB3 -0.00 0.02 0.06 -0.04 2.97 3.01