============================================================================= 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 7.258 2.797 3.932 -99.200 -91.000 HIS 14 0.900 -9.003 -0.610 6.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA9 GLY 1 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 2gczA9 GLY 1 HA3 -0.04 -0.02 0.15 -0.51 4.01 3.59 2gczA9 CYS 2 H -0.06 0.16 0.12 -0.55 8.50 8.16 2gczA9 CYS 2 HA -0.22 0.20 0.69 -0.75 4.58 4.50 2gczA9 CYS 2 HB2 0.03 0.02 0.07 -0.04 2.97 3.06 2gczA9 CYS 2 HB3 -0.04 0.04 0.06 -0.04 2.97 2.99 2gczA9 CYS 3 H -0.15 0.07 -0.11 -0.55 8.50 7.76 2gczA9 CYS 3 HA -0.14 0.15 0.36 -0.75 4.58 4.20 2gczA9 CYS 3 HB2 -0.09 -0.05 0.06 -0.04 2.97 2.85 2gczA9 CYS 3 HB3 -0.08 0.18 0.22 -0.04 2.97 3.26 2gczA9 SER 4 H -0.56 0.10 -1.18 -0.55 8.46 6.27 2gczA9 SER 4 HA -0.09 0.17 0.68 -0.75 4.49 4.49 2gczA9 SER 4 HB2 -0.12 0.11 -0.04 -0.04 3.95 3.86 2gczA9 SER 4 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 2gczA9 HIS 5 H -0.36 0.33 -0.25 -0.55 8.41 7.58 2gczA9 HIS 5 HA -0.00 0.26 0.96 -0.75 4.63 5.09 2gczA9 HIS 5 HB2 -0.00 -0.19 0.09 -0.04 3.26 3.11 2gczA9 HIS 5 HB3 -0.00 -0.01 0.10 -0.04 3.20 3.25 2gczA9 HIS 5 HD2 -0.01 -0.07 0.09 -0.04 6.97 6.95 2gczA9 HIS 5 HE1 -0.00 0.10 -0.02 -0.04 7.75 7.78 2gczA9 PRO 6 HA 0.02 0.15 0.33 -0.51 4.44 4.43 2gczA9 PRO 6 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 2gczA9 PRO 6 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 2gczA9 PRO 6 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2gczA9 PRO 6 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2gczA9 PRO 6 HD2 0.08 0.07 0.23 -0.04 3.68 4.01 2gczA9 PRO 6 HD3 0.08 0.29 0.20 -0.04 3.65 4.17 2gczA9 ALA 7 H 0.05 0.17 -0.06 -0.55 8.40 8.01 2gczA9 ALA 7 HA 0.02 0.10 0.40 -0.75 4.34 4.11 2gczA9 ALA 7 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2gczA9 CYS 8 H 0.08 0.09 -0.36 -0.55 8.50 7.77 2gczA9 CYS 8 HA 0.03 0.02 0.38 -0.75 4.58 4.25 2gczA9 CYS 8 HB2 0.14 -0.10 0.11 -0.04 2.97 3.08 2gczA9 CYS 8 HB3 -0.02 0.31 0.13 -0.04 2.97 3.35 2gczA9 ASN 9 H 0.01 0.32 -0.39 -0.55 8.53 7.92 2gczA9 ASN 9 HA -0.03 0.19 0.29 -0.75 4.76 4.46 2gczA9 ASN 9 HB2 -0.00 0.11 0.10 -0.04 2.88 3.05 2gczA9 ASN 9 HB3 -0.01 -0.09 0.01 -0.04 2.79 2.66 2gczA9 ASN 9 HD21 -0.04 0.18 -0.01 -0.04 7.03 7.12 2gczA9 ASN 9 HD22 -0.01 -0.11 -0.05 -0.04 7.74 7.53 2gczA9 VAL 10 H 0.01 0.22 -0.46 -0.55 8.24 7.46 2gczA9 VAL 10 HA 0.01 0.09 0.50 -0.75 4.13 3.98 2gczA9 VAL 10 HB 0.01 0.06 0.18 -0.04 2.12 2.33 2gczA9 VAL 10 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2gczA9 VAL 10 HG23 0.01 0.05 0.01 -0.04 0.95 0.97 2gczA9 ASN 11 H 0.01 0.42 0.02 -0.55 8.53 8.43 2gczA9 ASN 11 HA 0.02 0.04 0.40 -0.75 4.76 4.47 2gczA9 ASN 11 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 2gczA9 ASN 11 HB3 0.02 -0.03 0.07 -0.04 2.79 2.80 2gczA9 ASN 11 HD21 0.02 0.17 0.02 -0.04 7.03 7.20 2gczA9 ASN 11 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 2gczA9 ASN 12 H -0.00 0.26 -0.72 -0.55 8.53 7.52 2gczA9 ASN 12 HA -0.03 0.13 0.89 -0.75 4.76 4.99 2gczA9 ASN 12 HB2 -0.04 0.34 0.15 -0.04 2.88 3.29 2gczA9 ASN 12 HB3 -0.09 -0.19 0.09 -0.04 2.79 2.55 2gczA9 ASN 12 HD21 -0.01 0.13 0.01 -0.04 7.03 7.12 2gczA9 ASN 12 HD22 -0.00 -0.04 -0.07 -0.04 7.74 7.58 2gczA9 PRO 13 HA 0.00 0.30 0.74 -0.51 4.44 4.97 2gczA9 PRO 13 HB2 0.06 -0.04 0.00 -0.04 2.28 2.26 2gczA9 PRO 13 HB3 0.03 0.19 0.12 -0.04 2.02 2.32 2gczA9 PRO 13 HG2 0.16 -0.06 0.04 -0.04 2.03 2.13 2gczA9 PRO 13 HG3 0.07 0.18 0.04 -0.04 2.03 2.28 2gczA9 PRO 13 HD2 0.22 -0.08 0.17 -0.04 3.68 3.95 2gczA9 PRO 13 HD3 0.06 0.35 -0.62 -0.04 3.65 3.41 2gczA9 HIS 14 H 0.03 0.15 0.10 -0.55 8.41 8.13 2gczA9 HIS 14 HA -0.00 0.27 0.82 -0.75 4.63 4.96 2gczA9 HIS 14 HB2 -0.00 0.03 0.08 -0.04 3.26 3.34 2gczA9 HIS 14 HB3 -0.00 0.02 0.05 -0.04 3.20 3.22 2gczA9 HIS 14 HD2 -0.00 0.02 -0.12 -0.04 6.97 6.83 2gczA9 HIS 14 HE1 -0.00 0.06 0.06 -0.04 7.75 7.82 2gczA9 ILE 15 H -0.49 -0.12 -0.07 -0.55 8.25 7.02 2gczA9 ILE 15 HA -0.14 0.24 0.81 -0.75 4.18 4.34 2gczA9 ILE 15 HB -0.16 0.04 -0.12 -0.04 1.89 1.61 2gczA9 ILE 15 HG12 -0.89 -0.05 0.05 -0.04 1.49 0.56 2gczA9 ILE 15 HG13 -0.27 -0.12 -0.02 -0.04 1.21 0.76 2gczA9 ILE 15 HG23 -0.19 0.02 -0.06 -0.04 0.93 0.66 2gczA9 ILE 15 HD13 -0.14 0.02 -0.02 -0.04 0.88 0.71 2gczA9 CYS 16 H -0.16 -0.15 -0.22 -0.55 8.50 7.42 2gczA9 CYS 16 HA -0.07 0.18 0.87 -0.75 4.58 4.80 2gczA9 CYS 16 HB2 -0.08 -0.11 -0.08 -0.04 2.97 2.65 2gczA9 CYS 16 HB3 -0.07 0.36 0.09 -0.04 2.97 3.30 2gczA9 GLY 17 H -0.06 -0.28 -0.38 -0.55 8.43 7.15 2gczA9 GLY 17 HA2 -0.03 0.18 0.70 -0.51 4.01 4.35 2gczA9 GLY 17 HA3 -0.01 0.11 0.37 -0.51 4.01 3.96