============================================================================= 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 -2.149 -9.554 1.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zlcA19 ARG 1 HA 0.00 -0.09 0.21 -0.75 4.34 3.71 1zlcA19 ARG 1 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1zlcA19 ARG 1 HB3 0.00 -0.02 0.05 -0.04 1.80 1.78 1zlcA19 ARG 1 HG2 0.00 0.15 -0.14 -0.04 1.67 1.64 1zlcA19 ARG 1 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 1zlcA19 ARG 1 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1zlcA19 ARG 1 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 1zlcA19 ASP 2 H 0.00 0.07 0.03 -0.55 8.40 7.96 1zlcA19 ASP 2 HA 0.00 0.19 0.53 -0.75 4.63 4.59 1zlcA19 ASP 2 HB2 0.00 0.05 0.06 -0.04 2.71 2.77 1zlcA19 ASP 2 HB3 0.01 -0.22 -0.02 -0.04 2.70 2.43 1zlcA19 PRO 3 HA 0.00 0.22 0.61 -0.51 4.44 4.77 1zlcA19 PRO 3 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1zlcA19 PRO 3 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 1zlcA19 PRO 3 HG2 0.01 -0.01 0.15 -0.04 2.03 2.13 1zlcA19 PRO 3 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 1zlcA19 PRO 3 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1zlcA19 PRO 3 HD3 0.00 0.25 0.24 -0.04 3.65 4.10 1zlcA19 CYS 4 H 0.01 0.22 0.08 -0.55 8.50 8.27 1zlcA19 CYS 4 HA 0.01 0.07 0.40 -0.75 4.58 4.30 1zlcA19 CYS 4 HB2 0.01 0.01 0.07 -0.04 2.97 3.02 1zlcA19 CYS 4 HB3 0.02 0.06 -0.11 -0.04 2.97 2.90 1zlcA19 CYS 5 H 0.01 -0.01 -1.09 -0.55 8.50 6.86 1zlcA19 CYS 5 HA 0.01 0.12 0.38 -0.75 4.58 4.33 1zlcA19 CYS 5 HB2 0.01 -0.10 -0.11 -0.04 2.97 2.72 1zlcA19 CYS 5 HB3 0.00 0.23 -0.15 -0.04 2.97 3.02 1zlcA19 SER 6 H 0.00 0.34 -0.26 -0.55 8.46 8.00 1zlcA19 SER 6 HA 0.00 0.07 0.39 -0.75 4.49 4.20 1zlcA19 SER 6 HB2 0.00 0.04 0.14 -0.04 3.95 4.10 1zlcA19 SER 6 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 1zlcA19 ASN 7 H 0.01 0.13 -0.53 -0.55 8.53 7.59 1zlcA19 ASN 7 HA 0.00 0.24 0.82 -0.75 4.76 5.07 1zlcA19 ASN 7 HB2 0.00 0.06 0.04 -0.04 2.88 2.95 1zlcA19 ASN 7 HB3 0.00 -0.14 0.17 -0.04 2.79 2.79 1zlcA19 ASN 7 HD21 0.00 0.06 -0.01 -0.04 7.03 7.03 1zlcA19 ASN 7 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1zlcA19 PRO 8 HA 0.01 0.13 0.32 -0.51 4.44 4.38 1zlcA19 PRO 8 HB2 0.00 0.00 -0.02 -0.04 2.28 2.22 1zlcA19 PRO 8 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1zlcA19 PRO 8 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1zlcA19 PRO 8 HG3 0.00 0.11 0.07 -0.04 2.03 2.16 1zlcA19 PRO 8 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 1zlcA19 PRO 8 HD3 0.00 0.43 0.32 -0.04 3.65 4.37 1zlcA19 VAL 9 H 0.00 0.01 -0.63 -0.55 8.24 7.07 1zlcA19 VAL 9 HA 0.00 0.16 0.55 -0.75 4.13 4.08 1zlcA19 VAL 9 HB -0.00 -0.07 0.08 -0.04 2.12 2.08 1zlcA19 VAL 9 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1zlcA19 VAL 9 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1zlcA19 CYS 10 H 0.01 0.10 0.01 -0.55 8.50 8.07 1zlcA19 CYS 10 HA 0.03 0.04 0.40 -0.75 4.58 4.28 1zlcA19 CYS 10 HB2 0.01 -0.07 0.18 -0.04 2.97 3.06 1zlcA19 CYS 10 HB3 0.02 0.29 0.09 -0.04 2.97 3.33 1zlcA19 THR 11 H 0.02 0.43 -0.26 -0.55 8.28 7.92 1zlcA19 THR 11 HA 0.02 0.01 0.21 -0.75 4.39 3.88 1zlcA19 THR 11 HB 0.01 0.14 0.02 -0.04 4.32 4.45 1zlcA19 THR 11 HG23 0.01 -0.05 -0.08 -0.04 1.22 1.06 1zlcA19 VAL 12 H 0.04 0.30 -0.65 -0.55 8.24 7.38 1zlcA19 VAL 12 HA 0.04 0.05 0.38 -0.75 4.13 3.85 1zlcA19 VAL 12 HB 0.07 0.01 0.10 -0.04 2.12 2.26 1zlcA19 VAL 12 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.95 1zlcA19 VAL 12 HG23 0.02 0.05 0.09 -0.04 0.95 1.07 1zlcA19 HIS 13 H 0.14 0.24 -0.07 -0.55 8.41 8.17 1zlcA19 HIS 13 HA 0.00 0.11 0.62 -0.75 4.63 4.60 1zlcA19 HIS 13 HB2 0.00 -0.01 0.14 -0.04 3.26 3.35 1zlcA19 HIS 13 HB3 0.00 -0.04 0.13 -0.04 3.20 3.25 1zlcA19 HIS 13 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 1zlcA19 HIS 13 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1zlcA19 ASN 14 H 0.05 0.29 -0.94 -0.55 8.53 7.38 1zlcA19 ASN 14 HA 0.01 0.13 0.82 -0.75 4.76 4.96 1zlcA19 ASN 14 HB2 0.03 0.19 -0.25 -0.04 2.88 2.81 1zlcA19 ASN 14 HB3 0.02 -0.18 0.10 -0.04 2.79 2.68 1zlcA19 ASN 14 HD21 0.07 0.03 -0.66 -0.04 7.03 6.43 1zlcA19 ASN 14 HD22 0.04 -0.06 -0.07 -0.04 7.74 7.61 1zlcA19 PRO 15 HA -0.00 0.30 0.57 -0.51 4.44 4.80 1zlcA19 PRO 15 HB2 -0.01 -0.02 0.16 -0.04 2.28 2.37 1zlcA19 PRO 15 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 1zlcA19 PRO 15 HG2 -0.03 -0.02 -0.08 -0.04 2.03 1.85 1zlcA19 PRO 15 HG3 -0.04 0.08 0.03 -0.04 2.03 2.07 1zlcA19 PRO 15 HD2 -0.04 0.06 -0.09 -0.04 3.68 3.57 1zlcA19 PRO 15 HD3 -0.03 0.14 -0.41 -0.04 3.65 3.31 1zlcA19 GLN 16 H -0.01 -0.02 -0.59 -0.55 8.47 7.31 1zlcA19 GLN 16 HA -0.01 0.23 0.80 -0.75 4.36 4.64 1zlcA19 GLN 16 HB2 -0.01 -0.05 0.01 -0.04 2.15 2.07 1zlcA19 GLN 16 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 1zlcA19 GLN 16 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1zlcA19 GLN 16 HG3 -0.01 0.07 -0.03 -0.04 2.39 2.38 1zlcA19 GLN 16 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.87 1zlcA19 GLN 16 HE22 -0.04 0.05 -0.02 -0.04 7.69 7.64 1zlcA19 ILE 17 H -0.00 0.00 -0.05 -0.55 8.25 7.65 1zlcA19 ILE 17 HA -0.00 0.24 0.88 -0.75 4.18 4.55 1zlcA19 ILE 17 HB 0.00 -0.05 -0.04 -0.04 1.89 1.77 1zlcA19 ILE 17 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1zlcA19 ILE 17 HG13 0.00 -0.09 0.01 -0.04 1.21 1.09 1zlcA19 ILE 17 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 1zlcA19 ILE 17 HD13 0.01 0.06 -0.04 -0.04 0.88 0.86 1zlcA19 CYS 18 H 0.00 0.12 -0.02 -0.55 8.50 8.05 1zlcA19 CYS 18 HA 0.00 0.24 0.59 -0.75 4.58 4.66 1zlcA19 CYS 18 HB2 0.01 0.00 -0.01 -0.04 2.97 2.93 1zlcA19 CYS 18 HB3 0.01 0.05 0.04 -0.04 2.97 3.03