============================================================================= 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 7.792 2.788 3.456 -99.200 -91.000 HIS 14 0.900 -9.144 -0.835 6.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA7 GLY 1 HA2 -0.02 -0.03 0.15 -0.51 4.01 3.59 2gczA7 GLY 1 HA3 -0.04 -0.06 0.16 -0.51 4.01 3.57 2gczA7 CYS 2 H -0.06 0.10 0.08 -0.55 8.50 8.07 2gczA7 CYS 2 HA -0.07 -0.03 0.31 -0.75 4.58 4.04 2gczA7 CYS 2 HB2 -0.55 -0.07 0.19 -0.04 2.97 2.49 2gczA7 CYS 2 HB3 -0.42 0.01 0.06 -0.04 2.97 2.57 2gczA7 CYS 3 H 0.04 0.07 -0.19 -0.55 8.50 7.86 2gczA7 CYS 3 HA 0.04 0.30 0.37 -0.75 4.58 4.53 2gczA7 CYS 3 HB2 0.03 -0.11 0.04 -0.04 2.97 2.88 2gczA7 CYS 3 HB3 0.02 0.08 0.13 -0.04 2.97 3.16 2gczA7 SER 4 H 0.26 -0.04 -0.70 -0.55 8.46 7.44 2gczA7 SER 4 HA 0.00 0.23 0.73 -0.75 4.49 4.70 2gczA7 SER 4 HB2 0.04 -0.02 -0.02 -0.04 3.95 3.91 2gczA7 SER 4 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.86 2gczA7 HIS 5 H 0.19 0.38 -0.48 -0.55 8.41 7.96 2gczA7 HIS 5 HA -0.01 0.22 0.91 -0.75 4.63 5.00 2gczA7 HIS 5 HB2 -0.01 0.16 0.19 -0.04 3.26 3.56 2gczA7 HIS 5 HB3 -0.01 -0.10 0.09 -0.04 3.20 3.14 2gczA7 HIS 5 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.91 2gczA7 HIS 5 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 2gczA7 PRO 6 HA 0.01 0.15 0.35 -0.51 4.44 4.44 2gczA7 PRO 6 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2gczA7 PRO 6 HB3 0.00 0.07 0.07 -0.04 2.02 2.13 2gczA7 PRO 6 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2gczA7 PRO 6 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 2gczA7 PRO 6 HD2 0.00 0.07 0.23 -0.04 3.68 3.93 2gczA7 PRO 6 HD3 -0.05 0.26 0.11 -0.04 3.65 3.93 2gczA7 ALA 7 H 0.05 0.14 -0.19 -0.55 8.40 7.85 2gczA7 ALA 7 HA 0.01 0.08 0.41 -0.75 4.34 4.09 2gczA7 ALA 7 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 2gczA7 CYS 8 H 0.05 0.15 -0.20 -0.55 8.50 7.95 2gczA7 CYS 8 HA -0.01 -0.01 0.43 -0.75 4.58 4.23 2gczA7 CYS 8 HB2 0.03 0.40 0.14 -0.04 2.97 3.50 2gczA7 CYS 8 HB3 -0.02 0.17 0.09 -0.04 2.97 3.17 2gczA7 ASN 9 H 0.02 0.13 -0.59 -0.55 8.53 7.55 2gczA7 ASN 9 HA -0.01 0.33 0.51 -0.75 4.76 4.84 2gczA7 ASN 9 HB2 0.01 -0.00 0.13 -0.04 2.88 2.97 2gczA7 ASN 9 HB3 0.00 -0.06 0.00 -0.04 2.79 2.70 2gczA7 ASN 9 HD21 0.01 0.07 -0.15 -0.04 7.03 6.92 2gczA7 ASN 9 HD22 0.01 -0.12 -0.12 -0.04 7.74 7.47 2gczA7 VAL 10 H 0.00 0.35 -0.12 -0.55 8.24 7.92 2gczA7 VAL 10 HA -0.00 0.10 0.56 -0.75 4.13 4.04 2gczA7 VAL 10 HB 0.00 0.01 0.14 -0.04 2.12 2.23 2gczA7 VAL 10 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2gczA7 VAL 10 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 2gczA7 ASN 11 H -0.01 0.55 0.06 -0.55 8.53 8.59 2gczA7 ASN 11 HA -0.01 0.03 0.44 -0.75 4.76 4.46 2gczA7 ASN 11 HB2 -0.02 0.04 0.08 -0.04 2.88 2.94 2gczA7 ASN 11 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.72 2gczA7 ASN 11 HD21 -0.00 -0.06 -0.00 -0.04 7.03 6.92 2gczA7 ASN 11 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2gczA7 ASN 12 H -0.04 0.18 -0.71 -0.55 8.53 7.41 2gczA7 ASN 12 HA -0.17 0.11 0.86 -0.75 4.76 4.80 2gczA7 ASN 12 HB2 -0.06 0.53 0.26 -0.04 2.88 3.57 2gczA7 ASN 12 HB3 -0.10 -0.19 0.08 -0.04 2.79 2.53 2gczA7 ASN 12 HD21 -0.07 -0.07 -0.02 -0.04 7.03 6.83 2gczA7 ASN 12 HD22 -0.04 -0.04 -0.05 -0.04 7.74 7.56 2gczA7 PRO 13 HA -0.03 0.43 0.60 -0.51 4.44 4.93 2gczA7 PRO 13 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 2gczA7 PRO 13 HB3 -0.01 0.17 0.09 -0.04 2.02 2.24 2gczA7 PRO 13 HG2 0.06 -0.09 0.06 -0.04 2.03 2.01 2gczA7 PRO 13 HG3 0.01 0.14 0.03 -0.04 2.03 2.17 2gczA7 PRO 13 HD2 -0.30 -0.03 0.14 -0.04 3.68 3.45 2gczA7 PRO 13 HD3 -0.08 0.37 -0.73 -0.04 3.65 3.17 2gczA7 HIS 14 H -0.42 0.21 0.06 -0.55 8.41 7.71 2gczA7 HIS 14 HA 0.00 0.23 0.81 -0.75 4.63 4.91 2gczA7 HIS 14 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 2gczA7 HIS 14 HB3 0.00 0.03 0.05 -0.04 3.20 3.23 2gczA7 HIS 14 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 2gczA7 HIS 14 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2gczA7 ILE 15 H -0.29 -0.04 -0.19 -0.55 8.25 7.18 2gczA7 ILE 15 HA 0.03 0.23 0.86 -0.75 4.18 4.54 2gczA7 ILE 15 HB -0.02 0.05 -0.06 -0.04 1.89 1.82 2gczA7 ILE 15 HG12 -0.14 0.04 -0.12 -0.04 1.49 1.23 2gczA7 ILE 15 HG13 -0.10 0.08 -0.06 -0.04 1.21 1.09 2gczA7 ILE 15 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 2gczA7 ILE 15 HD13 -0.54 -0.03 0.02 -0.04 0.88 0.29 2gczA7 CYS 16 H -0.10 -0.08 -0.29 -0.55 8.50 7.48 2gczA7 CYS 16 HA -0.02 0.14 0.83 -0.75 4.58 4.78 2gczA7 CYS 16 HB2 -0.04 -0.10 -0.08 -0.04 2.97 2.70 2gczA7 CYS 16 HB3 -0.05 0.43 0.22 -0.04 2.97 3.53 2gczA7 GLY 17 H -0.02 -0.07 -0.39 -0.55 8.43 7.40 2gczA7 GLY 17 HA2 -0.00 0.18 0.76 -0.51 4.01 4.44 2gczA7 GLY 17 HA3 -0.01 0.14 0.31 -0.51 4.01 3.94