============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 5 0.900 7.699 2.746 2.749 -99.200 -91.000 HIS 14 0.900 -9.817 -0.891 3.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA13 GLY 1 HA2 -0.02 -0.05 0.15 -0.51 4.01 3.59 2gczA13 GLY 1 HA3 -0.03 -0.04 0.14 -0.51 4.01 3.56 2gczA13 CYS 2 H -0.05 0.09 0.07 -0.55 8.50 8.07 2gczA13 CYS 2 HA -0.07 -0.03 0.32 -0.75 4.58 4.04 2gczA13 CYS 2 HB2 -0.59 -0.08 0.17 -0.04 2.97 2.43 2gczA13 CYS 2 HB3 -0.39 0.01 0.06 -0.04 2.97 2.60 2gczA13 CYS 3 H 0.04 0.07 -0.15 -0.55 8.50 7.91 2gczA13 CYS 3 HA 0.04 0.22 0.34 -0.75 4.58 4.43 2gczA13 CYS 3 HB2 0.03 -0.15 0.07 -0.04 2.97 2.88 2gczA13 CYS 3 HB3 0.03 0.22 0.18 -0.04 2.97 3.36 2gczA13 SER 4 H 0.25 -0.05 -0.55 -0.55 8.46 7.57 2gczA13 SER 4 HA 0.01 0.24 0.70 -0.75 4.49 4.68 2gczA13 SER 4 HB2 0.04 -0.05 -0.00 -0.04 3.95 3.90 2gczA13 SER 4 HB3 -0.08 0.01 0.15 -0.04 3.93 3.97 2gczA13 HIS 5 H 0.20 0.39 -0.53 -0.55 8.41 7.93 2gczA13 HIS 5 HA -0.00 0.24 0.96 -0.75 4.63 5.07 2gczA13 HIS 5 HB2 -0.01 0.16 0.17 -0.04 3.26 3.55 2gczA13 HIS 5 HB3 -0.00 -0.09 0.08 -0.04 3.20 3.14 2gczA13 HIS 5 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.91 2gczA13 HIS 5 HE1 -0.00 -0.01 -0.09 -0.04 7.75 7.60 2gczA13 PRO 6 HA 0.01 0.14 0.33 -0.51 4.44 4.41 2gczA13 PRO 6 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 2gczA13 PRO 6 HB3 0.00 0.07 0.06 -0.04 2.02 2.12 2gczA13 PRO 6 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2gczA13 PRO 6 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 2gczA13 PRO 6 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2gczA13 PRO 6 HD3 -0.06 0.29 0.16 -0.04 3.65 4.00 2gczA13 ALA 7 H 0.05 0.13 -0.18 -0.55 8.40 7.86 2gczA13 ALA 7 HA 0.02 0.10 0.41 -0.75 4.34 4.12 2gczA13 ALA 7 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2gczA13 CYS 8 H 0.06 0.11 -0.23 -0.55 8.50 7.90 2gczA13 CYS 8 HA -0.00 0.01 0.44 -0.75 4.58 4.28 2gczA13 CYS 8 HB2 0.04 0.33 0.16 -0.04 2.97 3.46 2gczA13 CYS 8 HB3 -0.01 0.14 0.07 -0.04 2.97 3.13 2gczA13 ASN 9 H 0.03 0.23 -0.48 -0.55 8.53 7.76 2gczA13 ASN 9 HA -0.00 0.33 0.34 -0.75 4.76 4.67 2gczA13 ASN 9 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2gczA13 ASN 9 HB3 0.01 -0.09 0.07 -0.04 2.79 2.73 2gczA13 ASN 9 HD21 0.02 0.21 -0.06 -0.04 7.03 7.15 2gczA13 ASN 9 HD22 0.01 -0.12 -0.10 -0.04 7.74 7.49 2gczA13 VAL 10 H 0.00 0.24 -0.58 -0.55 8.24 7.36 2gczA13 VAL 10 HA -0.00 0.06 0.51 -0.75 4.13 3.94 2gczA13 VAL 10 HB -0.00 0.12 0.19 -0.04 2.12 2.39 2gczA13 VAL 10 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2gczA13 VAL 10 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 2gczA13 ASN 11 H -0.01 0.28 -0.06 -0.55 8.53 8.19 2gczA13 ASN 11 HA -0.02 0.04 0.44 -0.75 4.76 4.46 2gczA13 ASN 11 HB2 -0.02 0.09 0.07 -0.04 2.88 2.98 2gczA13 ASN 11 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.73 2gczA13 ASN 11 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 2gczA13 ASN 11 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 2gczA13 ASN 12 H -0.03 0.35 -0.47 -0.55 8.53 7.82 2gczA13 ASN 12 HA -0.11 0.12 0.85 -0.75 4.76 4.86 2gczA13 ASN 12 HB2 -0.03 0.30 0.13 -0.04 2.88 3.23 2gczA13 ASN 12 HB3 -0.06 -0.16 0.00 -0.04 2.79 2.54 2gczA13 ASN 12 HD21 -0.03 0.13 -0.01 -0.04 7.03 7.08 2gczA13 ASN 12 HD22 -0.03 -0.06 -0.08 -0.04 7.74 7.53 2gczA13 PRO 13 HA -0.02 0.35 0.61 -0.51 4.44 4.87 2gczA13 PRO 13 HB2 0.02 -0.04 0.00 -0.04 2.28 2.22 2gczA13 PRO 13 HB3 -0.01 0.16 0.13 -0.04 2.02 2.27 2gczA13 PRO 13 HG2 -0.14 -0.17 0.14 -0.04 2.03 1.82 2gczA13 PRO 13 HG3 -0.03 0.11 0.06 -0.04 2.03 2.14 2gczA13 PRO 13 HD2 -0.21 0.06 0.09 -0.04 3.68 3.58 2gczA13 PRO 13 HD3 -0.07 0.38 -0.53 -0.04 3.65 3.39 2gczA13 HIS 14 H -0.36 0.22 0.11 -0.55 8.41 7.84 2gczA13 HIS 14 HA 0.00 0.23 0.80 -0.75 4.63 4.91 2gczA13 HIS 14 HB2 0.00 0.04 0.13 -0.04 3.26 3.40 2gczA13 HIS 14 HB3 0.00 0.01 0.06 -0.04 3.20 3.22 2gczA13 HIS 14 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 2gczA13 HIS 14 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 2gczA13 ILE 15 H -0.25 -0.01 -0.28 -0.55 8.25 7.16 2gczA13 ILE 15 HA 0.05 0.20 0.75 -0.75 4.18 4.42 2gczA13 ILE 15 HB -0.04 0.06 -0.08 -0.04 1.89 1.79 2gczA13 ILE 15 HG12 -0.15 -0.10 -0.14 -0.04 1.49 1.06 2gczA13 ILE 15 HG13 -0.12 0.09 -0.03 -0.04 1.21 1.11 2gczA13 ILE 15 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.85 2gczA13 ILE 15 HD13 -0.57 -0.00 0.03 -0.04 0.88 0.30 2gczA13 CYS 16 H -0.05 -0.16 -0.40 -0.55 8.50 7.34 2gczA13 CYS 16 HA -0.00 0.15 0.72 -0.75 4.58 4.69 2gczA13 CYS 16 HB2 -0.02 -0.04 -0.19 -0.04 2.97 2.68 2gczA13 CYS 16 HB3 -0.03 0.28 0.05 -0.04 2.97 3.22 2gczA13 GLY 17 H -0.01 -0.15 -0.20 -0.55 8.43 7.53 2gczA13 GLY 17 HA2 0.01 0.23 0.74 -0.51 4.01 4.48 2gczA13 GLY 17 HA3 0.01 0.08 0.34 -0.51 4.01 3.93