============================================================================= 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 7.128 2.415 4.149 -99.200 -91.000 HIS 14 0.900 -9.115 -1.504 5.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA8 GLY 1 HA2 -0.00 0.03 0.14 -0.51 4.01 3.66 2gczA8 GLY 1 HA3 -0.05 -0.06 0.17 -0.51 4.01 3.56 2gczA8 CYS 2 H -0.06 0.16 0.10 -0.55 8.50 8.15 2gczA8 CYS 2 HA -0.23 0.17 0.59 -0.75 4.58 4.35 2gczA8 CYS 2 HB2 0.01 0.02 0.10 -0.04 2.97 3.06 2gczA8 CYS 2 HB3 -0.05 0.05 0.05 -0.04 2.97 2.98 2gczA8 CYS 3 H -0.15 0.08 -0.19 -0.55 8.50 7.69 2gczA8 CYS 3 HA -0.14 0.12 0.30 -0.75 4.58 4.11 2gczA8 CYS 3 HB2 -0.08 0.01 -0.01 -0.04 2.97 2.85 2gczA8 CYS 3 HB3 -0.07 0.09 0.03 -0.04 2.97 2.98 2gczA8 SER 4 H -0.58 0.15 -1.30 -0.55 8.46 6.18 2gczA8 SER 4 HA -0.09 0.17 0.72 -0.75 4.49 4.52 2gczA8 SER 4 HB2 -0.10 0.10 -0.02 -0.04 3.95 3.88 2gczA8 SER 4 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2gczA8 HIS 5 H -0.37 0.32 -0.17 -0.55 8.41 7.64 2gczA8 HIS 5 HA -0.00 0.28 0.96 -0.75 4.63 5.12 2gczA8 HIS 5 HB2 -0.01 -0.31 0.10 -0.04 3.26 3.01 2gczA8 HIS 5 HB3 -0.00 0.01 0.11 -0.04 3.20 3.28 2gczA8 HIS 5 HD2 -0.01 -0.08 0.10 -0.04 6.97 6.94 2gczA8 HIS 5 HE1 -0.00 0.11 -0.03 -0.04 7.75 7.78 2gczA8 PRO 6 HA 0.02 0.16 0.35 -0.51 4.44 4.46 2gczA8 PRO 6 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2gczA8 PRO 6 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 2gczA8 PRO 6 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 2gczA8 PRO 6 HG3 0.03 0.10 0.09 -0.04 2.03 2.20 2gczA8 PRO 6 HD2 0.09 0.09 0.27 -0.04 3.68 4.09 2gczA8 PRO 6 HD3 0.05 0.25 0.14 -0.04 3.65 4.05 2gczA8 ALA 7 H 0.07 0.14 -0.16 -0.55 8.40 7.90 2gczA8 ALA 7 HA 0.03 0.13 0.44 -0.75 4.34 4.18 2gczA8 ALA 7 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2gczA8 CYS 8 H 0.11 0.10 -0.20 -0.55 8.50 7.96 2gczA8 CYS 8 HA 0.04 0.03 0.43 -0.75 4.58 4.32 2gczA8 CYS 8 HB2 0.19 -0.07 0.14 -0.04 2.97 3.19 2gczA8 CYS 8 HB3 0.01 0.33 0.19 -0.04 2.97 3.46 2gczA8 ASN 9 H 0.01 0.27 -0.44 -0.55 8.53 7.83 2gczA8 ASN 9 HA -0.02 0.08 0.41 -0.75 4.76 4.47 2gczA8 ASN 9 HB2 0.00 0.02 0.12 -0.04 2.88 2.98 2gczA8 ASN 9 HB3 -0.01 0.19 0.05 -0.04 2.79 2.97 2gczA8 ASN 9 HD21 -0.03 0.07 -0.11 -0.04 7.03 6.92 2gczA8 ASN 9 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 2gczA8 VAL 10 H 0.01 0.19 -0.55 -0.55 8.24 7.35 2gczA8 VAL 10 HA 0.01 0.08 0.46 -0.75 4.13 3.93 2gczA8 VAL 10 HB 0.02 0.13 0.20 -0.04 2.12 2.42 2gczA8 VAL 10 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.87 2gczA8 VAL 10 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 2gczA8 ASN 11 H 0.01 0.32 -0.04 -0.55 8.53 8.27 2gczA8 ASN 11 HA 0.01 0.06 0.47 -0.75 4.76 4.55 2gczA8 ASN 11 HB2 0.01 0.03 0.10 -0.04 2.88 2.97 2gczA8 ASN 11 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 2gczA8 ASN 11 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 2gczA8 ASN 11 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 2gczA8 ASN 12 H -0.02 0.46 -0.38 -0.55 8.53 8.04 2gczA8 ASN 12 HA -0.12 0.13 0.89 -0.75 4.76 4.91 2gczA8 ASN 12 HB2 -0.05 0.22 0.15 -0.04 2.88 3.17 2gczA8 ASN 12 HB3 -0.10 -0.19 0.08 -0.04 2.79 2.54 2gczA8 ASN 12 HD21 -0.02 0.06 -0.00 -0.04 7.03 7.02 2gczA8 ASN 12 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2gczA8 PRO 13 HA -0.00 0.48 0.70 -0.51 4.44 5.11 2gczA8 PRO 13 HB2 0.09 -0.06 -0.06 -0.04 2.28 2.21 2gczA8 PRO 13 HB3 0.04 0.17 0.12 -0.04 2.02 2.30 2gczA8 PRO 13 HG2 0.20 -0.07 0.05 -0.04 2.03 2.17 2gczA8 PRO 13 HG3 0.06 0.35 0.04 -0.04 2.03 2.44 2gczA8 PRO 13 HD2 -0.04 -0.14 0.17 -0.04 3.68 3.63 2gczA8 PRO 13 HD3 0.00 0.39 -0.67 -0.04 3.65 3.33 2gczA8 HIS 14 H -0.16 0.17 0.08 -0.55 8.41 7.95 2gczA8 HIS 14 HA -0.00 0.25 0.80 -0.75 4.63 4.92 2gczA8 HIS 14 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 2gczA8 HIS 14 HB3 -0.00 0.03 0.03 -0.04 3.20 3.21 2gczA8 HIS 14 HD2 -0.00 0.01 -0.12 -0.04 6.97 6.81 2gczA8 HIS 14 HE1 0.00 0.07 0.05 -0.04 7.75 7.83 2gczA8 ILE 15 H -0.41 -0.06 -0.15 -0.55 8.25 7.08 2gczA8 ILE 15 HA -0.08 0.22 0.77 -0.75 4.18 4.33 2gczA8 ILE 15 HB -0.11 0.03 -0.08 -0.04 1.89 1.69 2gczA8 ILE 15 HG12 -0.20 -0.11 -0.06 -0.04 1.49 1.07 2gczA8 ILE 15 HG13 -0.16 0.05 -0.04 -0.04 1.21 1.01 2gczA8 ILE 15 HG23 -0.15 0.02 -0.06 -0.04 0.93 0.70 2gczA8 ILE 15 HD13 -0.69 -0.00 0.07 -0.04 0.88 0.21 2gczA8 CYS 16 H -0.12 -0.09 -0.37 -0.55 8.50 7.37 2gczA8 CYS 16 HA -0.06 0.19 0.91 -0.75 4.58 4.87 2gczA8 CYS 16 HB2 -0.07 -0.07 -0.09 -0.04 2.97 2.70 2gczA8 CYS 16 HB3 -0.07 0.36 0.21 -0.04 2.97 3.43 2gczA8 GLY 17 H -0.05 0.74 0.20 -0.55 8.43 8.77 2gczA8 GLY 17 HA2 -0.02 0.22 0.67 -0.51 4.01 4.37 2gczA8 GLY 17 HA3 -0.03 -0.01 0.18 -0.51 4.01 3.65