============================================================================= 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 8.128 2.431 3.028 -99.200 -91.000 HIS 14 0.900 -9.021 -1.198 5.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA12 GLY 1 HA2 -0.02 0.00 0.14 -0.51 4.01 3.62 2gczA12 GLY 1 HA3 -0.01 -0.08 0.20 -0.51 4.01 3.61 2gczA12 CYS 2 H -0.01 0.14 0.03 -0.55 8.50 8.11 2gczA12 CYS 2 HA 0.01 0.21 0.66 -0.75 4.58 4.71 2gczA12 CYS 2 HB2 -0.43 -0.07 0.18 -0.04 2.97 2.61 2gczA12 CYS 2 HB3 -0.22 0.15 -0.08 -0.04 2.97 2.78 2gczA12 CYS 3 H 0.04 0.22 0.01 -0.55 8.50 8.22 2gczA12 CYS 3 HA 0.04 0.11 0.29 -0.75 4.58 4.27 2gczA12 CYS 3 HB2 0.02 -0.02 0.10 -0.04 2.97 3.03 2gczA12 CYS 3 HB3 0.02 0.16 0.18 -0.04 2.97 3.28 2gczA12 SER 4 H 0.22 -0.01 -1.02 -0.55 8.46 7.12 2gczA12 SER 4 HA -0.02 0.22 0.68 -0.75 4.49 4.62 2gczA12 SER 4 HB2 -0.16 0.00 0.12 -0.04 3.95 3.87 2gczA12 SER 4 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2gczA12 HIS 5 H 0.18 0.32 -0.33 -0.55 8.41 8.04 2gczA12 HIS 5 HA -0.01 0.27 0.95 -0.75 4.63 5.08 2gczA12 HIS 5 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 2gczA12 HIS 5 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.15 2gczA12 HIS 5 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 2gczA12 HIS 5 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 2gczA12 PRO 6 HA 0.01 0.15 0.32 -0.51 4.44 4.41 2gczA12 PRO 6 HB2 0.02 -0.01 0.05 -0.04 2.28 2.29 2gczA12 PRO 6 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2gczA12 PRO 6 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2gczA12 PRO 6 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2gczA12 PRO 6 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 2gczA12 PRO 6 HD3 -0.05 0.28 0.18 -0.04 3.65 4.01 2gczA12 ALA 7 H 0.06 0.15 -0.18 -0.55 8.40 7.89 2gczA12 ALA 7 HA 0.01 0.11 0.43 -0.75 4.34 4.14 2gczA12 ALA 7 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 2gczA12 CYS 8 H 0.06 0.13 -0.23 -0.55 8.50 7.90 2gczA12 CYS 8 HA -0.01 0.05 0.38 -0.75 4.58 4.25 2gczA12 CYS 8 HB2 0.06 0.29 0.05 -0.04 2.97 3.32 2gczA12 CYS 8 HB3 -0.00 -0.10 -0.07 -0.04 2.97 2.75 2gczA12 ASN 9 H 0.02 0.23 -0.59 -0.55 8.53 7.65 2gczA12 ASN 9 HA -0.01 0.18 0.50 -0.75 4.76 4.68 2gczA12 ASN 9 HB2 0.01 0.04 0.03 -0.04 2.88 2.91 2gczA12 ASN 9 HB3 -0.00 -0.02 -0.04 -0.04 2.79 2.68 2gczA12 ASN 9 HD21 0.00 0.18 -0.12 -0.04 7.03 7.05 2gczA12 ASN 9 HD22 0.00 -0.09 -0.16 -0.04 7.74 7.45 2gczA12 VAL 10 H -0.00 0.29 -0.23 -0.55 8.24 7.76 2gczA12 VAL 10 HA -0.01 0.14 0.62 -0.75 4.13 4.12 2gczA12 VAL 10 HB 0.00 0.09 0.10 -0.04 2.12 2.27 2gczA12 VAL 10 HG13 -0.00 0.07 0.09 -0.04 0.97 1.09 2gczA12 VAL 10 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2gczA12 ASN 11 H -0.02 0.41 -0.03 -0.55 8.53 8.35 2gczA12 ASN 11 HA -0.02 0.10 0.50 -0.75 4.76 4.59 2gczA12 ASN 11 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 2gczA12 ASN 11 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.82 2gczA12 ASN 11 HD21 -0.01 0.33 0.10 -0.04 7.03 7.41 2gczA12 ASN 11 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.64 2gczA12 ASN 12 H -0.05 0.06 -1.06 -0.55 8.53 6.93 2gczA12 ASN 12 HA -0.21 0.12 0.78 -0.75 4.76 4.70 2gczA12 ASN 12 HB2 -0.06 0.45 0.25 -0.04 2.88 3.48 2gczA12 ASN 12 HB3 -0.10 -0.22 0.17 -0.04 2.79 2.60 2gczA12 ASN 12 HD21 -0.03 0.33 0.07 -0.04 7.03 7.35 2gczA12 ASN 12 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 2gczA12 PRO 13 HA -0.04 0.32 0.65 -0.51 4.44 4.85 2gczA12 PRO 13 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 2gczA12 PRO 13 HB3 -0.01 0.15 0.14 -0.04 2.02 2.26 2gczA12 PRO 13 HG2 0.05 -0.06 0.04 -0.04 2.03 2.02 2gczA12 PRO 13 HG3 0.01 0.13 0.05 -0.04 2.03 2.19 2gczA12 PRO 13 HD2 -0.32 0.02 0.03 -0.04 3.68 3.37 2gczA12 PRO 13 HD3 -0.08 0.32 -0.46 -0.04 3.65 3.39 2gczA12 HIS 14 H -0.50 0.15 0.02 -0.55 8.41 7.54 2gczA12 HIS 14 HA 0.00 0.26 0.80 -0.75 4.63 4.94 2gczA12 HIS 14 HB2 0.00 0.04 0.06 -0.04 3.26 3.32 2gczA12 HIS 14 HB3 0.00 0.04 0.03 -0.04 3.20 3.22 2gczA12 HIS 14 HD2 0.00 0.04 0.03 -0.04 6.97 6.99 2gczA12 HIS 14 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2gczA12 ILE 15 H -0.37 -0.08 -0.11 -0.55 8.25 7.14 2gczA12 ILE 15 HA 0.06 0.23 0.72 -0.75 4.18 4.43 2gczA12 ILE 15 HB -0.01 0.06 -0.10 -0.04 1.89 1.80 2gczA12 ILE 15 HG12 -0.47 -0.05 0.08 -0.04 1.49 1.00 2gczA12 ILE 15 HG13 -0.16 -0.18 0.09 -0.04 1.21 0.91 2gczA12 ILE 15 HG23 0.15 0.02 -0.04 -0.04 0.93 1.02 2gczA12 ILE 15 HD13 -0.06 0.04 0.02 -0.04 0.88 0.84 2gczA12 CYS 16 H -0.11 -0.05 -0.09 -0.55 8.50 7.70 2gczA12 CYS 16 HA -0.02 0.15 0.75 -0.75 4.58 4.71 2gczA12 CYS 16 HB2 -0.04 -0.10 0.05 -0.04 2.97 2.85 2gczA12 CYS 16 HB3 -0.06 0.30 0.26 -0.04 2.97 3.43 2gczA12 GLY 17 H -0.05 -0.09 -0.28 -0.55 8.43 7.46 2gczA12 GLY 17 HA2 -0.01 0.17 0.63 -0.51 4.01 4.29 2gczA12 GLY 17 HA3 -0.02 0.08 0.28 -0.51 4.01 3.85