============================================================================= 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 7.813 2.924 3.103 -99.200 -91.000 HIS 14 0.900 -9.315 -1.116 5.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA2 GLY 1 HA2 -0.03 0.02 0.13 -0.51 4.01 3.62 2gczA2 GLY 1 HA3 -0.04 -0.11 0.20 -0.51 4.01 3.56 2gczA2 CYS 2 H -0.07 0.10 0.07 -0.55 8.50 8.06 2gczA2 CYS 2 HA -0.12 -0.03 0.32 -0.75 4.58 4.00 2gczA2 CYS 2 HB2 -0.64 -0.08 0.18 -0.04 2.97 2.39 2gczA2 CYS 2 HB3 -0.43 0.01 0.06 -0.04 2.97 2.57 2gczA2 CYS 3 H 0.03 0.07 -0.21 -0.55 8.50 7.84 2gczA2 CYS 3 HA 0.04 0.23 0.30 -0.75 4.58 4.39 2gczA2 CYS 3 HB2 0.02 -0.13 0.06 -0.04 2.97 2.88 2gczA2 CYS 3 HB3 0.02 0.23 0.20 -0.04 2.97 3.37 2gczA2 SER 4 H 0.26 -0.04 -0.65 -0.55 8.46 7.47 2gczA2 SER 4 HA 0.02 0.24 0.74 -0.75 4.49 4.74 2gczA2 SER 4 HB2 -0.09 0.00 0.14 -0.04 3.95 3.96 2gczA2 SER 4 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2gczA2 HIS 5 H 0.22 0.40 -0.46 -0.55 8.41 8.03 2gczA2 HIS 5 HA -0.00 0.23 0.93 -0.75 4.63 5.03 2gczA2 HIS 5 HB2 -0.01 0.15 0.16 -0.04 3.26 3.53 2gczA2 HIS 5 HB3 -0.00 -0.08 0.09 -0.04 3.20 3.15 2gczA2 HIS 5 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.91 2gczA2 HIS 5 HE1 -0.00 -0.01 -0.09 -0.04 7.75 7.60 2gczA2 PRO 6 HA 0.02 0.14 0.33 -0.51 4.44 4.42 2gczA2 PRO 6 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2gczA2 PRO 6 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2gczA2 PRO 6 HG2 0.02 -0.04 0.13 -0.04 2.03 2.10 2gczA2 PRO 6 HG3 -0.01 0.09 0.09 -0.04 2.03 2.17 2gczA2 PRO 6 HD2 -0.01 0.10 0.27 -0.04 3.68 4.01 2gczA2 PRO 6 HD3 -0.03 0.22 0.12 -0.04 3.65 3.92 2gczA2 ALA 7 H 0.05 0.15 -0.12 -0.55 8.40 7.93 2gczA2 ALA 7 HA 0.02 0.08 0.41 -0.75 4.34 4.10 2gczA2 ALA 7 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 2gczA2 CYS 8 H 0.05 0.12 -0.25 -0.55 8.50 7.87 2gczA2 CYS 8 HA -0.01 0.00 0.39 -0.75 4.58 4.22 2gczA2 CYS 8 HB2 0.03 0.35 0.07 -0.04 2.97 3.37 2gczA2 CYS 8 HB3 -0.02 0.19 0.06 -0.04 2.97 3.15 2gczA2 ASN 9 H 0.03 0.18 -0.61 -0.55 8.53 7.58 2gczA2 ASN 9 HA -0.00 0.24 0.49 -0.75 4.76 4.74 2gczA2 ASN 9 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 2gczA2 ASN 9 HB3 0.01 -0.10 0.01 -0.04 2.79 2.67 2gczA2 ASN 9 HD21 0.02 0.18 -0.05 -0.04 7.03 7.14 2gczA2 ASN 9 HD22 0.01 -0.12 -0.09 -0.04 7.74 7.49 2gczA2 VAL 10 H 0.01 0.28 -0.20 -0.55 8.24 7.77 2gczA2 VAL 10 HA 0.01 0.09 0.56 -0.75 4.13 4.04 2gczA2 VAL 10 HB 0.01 0.03 0.17 -0.04 2.12 2.28 2gczA2 VAL 10 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.87 2gczA2 VAL 10 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 2gczA2 ASN 11 H 0.00 0.46 0.05 -0.55 8.53 8.50 2gczA2 ASN 11 HA 0.00 0.04 0.41 -0.75 4.76 4.46 2gczA2 ASN 11 HB2 -0.01 0.05 0.05 -0.04 2.88 2.94 2gczA2 ASN 11 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 2gczA2 ASN 11 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 2gczA2 ASN 11 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 2gczA2 ASN 12 H -0.02 0.17 -0.72 -0.55 8.53 7.42 2gczA2 ASN 12 HA -0.10 0.12 0.86 -0.75 4.76 4.89 2gczA2 ASN 12 HB2 -0.05 0.42 0.24 -0.04 2.88 3.45 2gczA2 ASN 12 HB3 -0.09 -0.15 0.06 -0.04 2.79 2.57 2gczA2 ASN 12 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.84 2gczA2 ASN 12 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 2gczA2 PRO 13 HA -0.00 0.42 0.65 -0.51 4.44 5.00 2gczA2 PRO 13 HB2 0.08 -0.03 -0.03 -0.04 2.28 2.26 2gczA2 PRO 13 HB3 0.04 0.17 0.13 -0.04 2.02 2.31 2gczA2 PRO 13 HG2 0.29 -0.12 0.11 -0.04 2.03 2.26 2gczA2 PRO 13 HG3 0.09 0.11 0.05 -0.04 2.03 2.24 2gczA2 PRO 13 HD2 -0.09 0.02 0.15 -0.04 3.68 3.71 2gczA2 PRO 13 HD3 -0.00 0.37 -0.63 -0.04 3.65 3.34 2gczA2 HIS 14 H -0.24 0.18 0.09 -0.55 8.41 7.90 2gczA2 HIS 14 HA 0.00 0.26 0.83 -0.75 4.63 4.97 2gczA2 HIS 14 HB2 0.00 0.03 0.09 -0.04 3.26 3.34 2gczA2 HIS 14 HB3 0.00 0.01 0.05 -0.04 3.20 3.23 2gczA2 HIS 14 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 2gczA2 HIS 14 HE1 0.00 0.05 0.05 -0.04 7.75 7.80 2gczA2 ILE 15 H -0.42 -0.06 -0.15 -0.55 8.25 7.06 2gczA2 ILE 15 HA -0.06 0.20 0.72 -0.75 4.18 4.28 2gczA2 ILE 15 HB -0.10 0.06 -0.07 -0.04 1.89 1.74 2gczA2 ILE 15 HG12 -0.20 -0.05 -0.10 -0.04 1.49 1.09 2gczA2 ILE 15 HG13 -0.16 0.08 -0.04 -0.04 1.21 1.04 2gczA2 ILE 15 HG23 -0.16 0.00 -0.04 -0.04 0.93 0.70 2gczA2 ILE 15 HD13 -0.70 -0.02 0.05 -0.04 0.88 0.17 2gczA2 CYS 16 H -0.11 -0.16 -0.31 -0.55 8.50 7.37 2gczA2 CYS 16 HA -0.03 0.15 0.86 -0.75 4.58 4.81 2gczA2 CYS 16 HB2 -0.05 -0.10 -0.13 -0.04 2.97 2.65 2gczA2 CYS 16 HB3 -0.05 0.36 0.15 -0.04 2.97 3.39 2gczA2 GLY 17 H -0.04 -0.16 -0.09 -0.55 8.43 7.59 2gczA2 GLY 17 HA2 0.00 0.20 0.83 -0.51 4.01 4.54 2gczA2 GLY 17 HA3 -0.00 0.12 0.36 -0.51 4.01 3.99