============================================================================= 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 7.873 2.456 3.519 -99.200 -91.000 HIS 14 0.900 -9.415 -0.896 5.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA4 GLY 1 HA2 0.03 -0.06 0.22 -0.51 4.01 3.68 2gczA4 GLY 1 HA3 0.04 0.01 0.12 -0.51 4.01 3.67 2gczA4 CYS 2 H 0.02 0.16 0.10 -0.55 8.50 8.22 2gczA4 CYS 2 HA -0.08 0.12 0.44 -0.75 4.58 4.30 2gczA4 CYS 2 HB2 -0.04 0.02 0.12 -0.04 2.97 3.03 2gczA4 CYS 2 HB3 -0.01 0.04 0.06 -0.04 2.97 3.02 2gczA4 CYS 3 H 0.05 0.07 -0.21 -0.55 8.50 7.86 2gczA4 CYS 3 HA 0.04 0.11 0.24 -0.75 4.58 4.22 2gczA4 CYS 3 HB2 0.02 -0.05 0.04 -0.04 2.97 2.94 2gczA4 CYS 3 HB3 0.01 0.17 0.19 -0.04 2.97 3.30 2gczA4 SER 4 H 0.21 0.27 -1.11 -0.55 8.46 7.28 2gczA4 SER 4 HA -0.04 0.15 0.68 -0.75 4.49 4.53 2gczA4 SER 4 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 2gczA4 SER 4 HB3 -0.11 0.11 0.04 -0.04 3.93 3.92 2gczA4 HIS 5 H 0.15 0.31 -0.34 -0.55 8.41 7.98 2gczA4 HIS 5 HA -0.01 0.25 0.96 -0.75 4.63 5.08 2gczA4 HIS 5 HB2 -0.01 0.00 0.15 -0.04 3.26 3.37 2gczA4 HIS 5 HB3 -0.01 -0.11 0.08 -0.04 3.20 3.12 2gczA4 HIS 5 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 2gczA4 HIS 5 HE1 -0.00 0.21 -0.04 -0.04 7.75 7.86 2gczA4 PRO 6 HA 0.01 0.14 0.35 -0.51 4.44 4.43 2gczA4 PRO 6 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 2gczA4 PRO 6 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2gczA4 PRO 6 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2gczA4 PRO 6 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 2gczA4 PRO 6 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 2gczA4 PRO 6 HD3 -0.05 0.29 0.20 -0.04 3.65 4.05 2gczA4 ALA 7 H 0.05 0.18 -0.08 -0.55 8.40 8.00 2gczA4 ALA 7 HA 0.01 0.10 0.41 -0.75 4.34 4.12 2gczA4 ALA 7 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2gczA4 CYS 8 H 0.06 0.11 -0.33 -0.55 8.50 7.80 2gczA4 CYS 8 HA -0.01 0.03 0.39 -0.75 4.58 4.24 2gczA4 CYS 8 HB2 -0.01 -0.08 0.09 -0.04 2.97 2.93 2gczA4 CYS 8 HB3 0.07 0.33 0.09 -0.04 2.97 3.42 2gczA4 ASN 9 H 0.03 0.29 -0.43 -0.55 8.53 7.88 2gczA4 ASN 9 HA -0.01 0.17 0.36 -0.75 4.76 4.53 2gczA4 ASN 9 HB2 0.01 0.07 0.11 -0.04 2.88 3.02 2gczA4 ASN 9 HB3 0.00 -0.09 0.03 -0.04 2.79 2.69 2gczA4 ASN 9 HD21 0.00 0.20 -0.06 -0.04 7.03 7.13 2gczA4 ASN 9 HD22 0.00 -0.10 -0.07 -0.04 7.74 7.52 2gczA4 VAL 10 H 0.00 0.24 -0.39 -0.55 8.24 7.55 2gczA4 VAL 10 HA -0.00 0.08 0.50 -0.75 4.13 3.95 2gczA4 VAL 10 HB 0.00 0.07 0.17 -0.04 2.12 2.32 2gczA4 VAL 10 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 2gczA4 VAL 10 HG23 0.01 0.07 -0.00 -0.04 0.95 0.98 2gczA4 ASN 11 H -0.01 0.48 -0.01 -0.55 8.53 8.44 2gczA4 ASN 11 HA -0.01 0.05 0.43 -0.75 4.76 4.47 2gczA4 ASN 11 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 2gczA4 ASN 11 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 2gczA4 ASN 11 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 2gczA4 ASN 11 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2gczA4 ASN 12 H -0.04 0.28 -0.66 -0.55 8.53 7.56 2gczA4 ASN 12 HA -0.15 0.15 0.89 -0.75 4.76 4.89 2gczA4 ASN 12 HB2 -0.05 0.26 0.18 -0.04 2.88 3.24 2gczA4 ASN 12 HB3 -0.09 -0.17 0.10 -0.04 2.79 2.59 2gczA4 ASN 12 HD21 -0.03 0.11 0.01 -0.04 7.03 7.09 2gczA4 ASN 12 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.56 2gczA4 PRO 13 HA -0.03 0.37 0.71 -0.51 4.44 4.97 2gczA4 PRO 13 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.21 2gczA4 PRO 13 HB3 -0.01 0.17 0.13 -0.04 2.02 2.27 2gczA4 PRO 13 HG2 0.05 -0.09 0.09 -0.04 2.03 2.04 2gczA4 PRO 13 HG3 0.02 0.12 0.05 -0.04 2.03 2.18 2gczA4 PRO 13 HD2 -0.27 -0.00 0.15 -0.04 3.68 3.52 2gczA4 PRO 13 HD3 -0.07 0.35 -0.62 -0.04 3.65 3.27 2gczA4 HIS 14 H -0.42 0.18 0.09 -0.55 8.41 7.71 2gczA4 HIS 14 HA 0.00 0.27 0.77 -0.75 4.63 4.91 2gczA4 HIS 14 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 2gczA4 HIS 14 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 2gczA4 HIS 14 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 2gczA4 HIS 14 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2gczA4 ILE 15 H -0.30 -0.13 -0.22 -0.55 8.25 7.05 2gczA4 ILE 15 HA 0.03 0.23 0.83 -0.75 4.18 4.52 2gczA4 ILE 15 HB -0.04 0.04 -0.14 -0.04 1.89 1.70 2gczA4 ILE 15 HG12 -0.58 -0.07 0.03 -0.04 1.49 0.83 2gczA4 ILE 15 HG13 -0.18 -0.12 -0.02 -0.04 1.21 0.85 2gczA4 ILE 15 HG23 0.08 0.02 -0.07 -0.04 0.93 0.92 2gczA4 ILE 15 HD13 -0.10 0.02 -0.00 -0.04 0.88 0.76 2gczA4 CYS 16 H -0.10 -0.14 -0.20 -0.55 8.50 7.51 2gczA4 CYS 16 HA -0.02 0.17 0.89 -0.75 4.58 4.87 2gczA4 CYS 16 HB2 -0.04 -0.10 -0.06 -0.04 2.97 2.74 2gczA4 CYS 16 HB3 -0.05 0.28 0.14 -0.04 2.97 3.31 2gczA4 GLY 17 H -0.04 -0.14 -0.09 -0.55 8.43 7.60 2gczA4 GLY 17 HA2 -0.00 0.16 0.66 -0.51 4.01 4.32 2gczA4 GLY 17 HA3 -0.01 0.14 0.36 -0.51 4.01 3.98